REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1tox_1_B DATA FIRST_RESID 1 DATA SEQUENCE GADDVVDSSK SFVMENFSSY HGTKPGYVDS IQKGIQKXXX XXXXXXXDDW DATA SEQUENCE KGFYSTDNKY DAAGYSVDNE NPLSGKAGGV VKVTYPGLTK VLALKVDNAE DATA SEQUENCE TIKKELGLSL TEPLMEQVGT EEFIKRFGDG ASRVVLSLPF AEGSSSVEYI DATA SEQUENCE NNWEQAKALS VELEINFETR GKRGQDAMYE YMAQAcAXXX XXXXXXXXXS DATA SEQUENCE cINLDWDVIR DKTKTKIESL KEHGPIKNKM SESPNKTVSE EKAKQYLEEF DATA SEQUENCE HQTALEHPEL SELKTVTGTN PVFAGANYAA WAVNVAQVID SETADNLEKT DATA SEQUENCE TAALSILPGI GSVMGIADGA VHHNTEEIVA QSIALSSLMV AQAIPLVGEL DATA SEQUENCE VDIGFAAYNF VESIINLFQV VHNSYNRPAY SPGHKTQPFL HDGYAVSWNT DATA SEQUENCE VEDSIIRTGF QGESGHDIKI TAENTPLPIA GVLLPTIPGK LDVNKSKTHI DATA SEQUENCE SVNGRKIRMR cRAIDGDVTF cRPKSPVYVG NGVHANLHVA FHRSSSEKIH DATA SEQUENCE SNEISSDSIG VLGYQKTVDH TKVNSKLSLF FEIKS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 1 G C 0.000 174.926 174.900 0.043 0.000 0.946 1 G CA 0.000 45.120 45.100 0.033 0.000 0.502 2 A N 1.387 124.241 122.820 0.057 0.000 2.125 2 A HA 0.018 4.338 4.320 0.001 0.000 0.219 2 A C 1.926 179.541 177.584 0.053 0.000 1.156 2 A CA 2.052 54.132 52.037 0.073 0.000 0.671 2 A CB -0.245 18.833 19.000 0.130 0.000 0.794 2 A HN 0.806 nan 8.150 nan 0.000 0.459 3 D N -0.303 120.123 120.400 0.043 0.000 2.348 3 D HA -0.131 4.509 4.640 0.001 0.000 0.216 3 D C 0.265 176.584 176.300 0.033 0.000 0.970 3 D CA 0.953 54.975 54.000 0.036 0.000 0.889 3 D CB -0.363 40.455 40.800 0.030 0.000 0.912 3 D HN 0.427 nan 8.370 nan 0.000 0.524 4 D N 0.667 121.087 120.400 0.033 0.000 2.333 4 D HA -0.034 4.607 4.640 0.001 0.000 0.208 4 D C 2.022 178.342 176.300 0.033 0.000 0.984 4 D CA 0.563 54.582 54.000 0.031 0.000 0.873 4 D CB 1.029 41.847 40.800 0.030 0.000 0.935 4 D HN 0.363 nan 8.370 nan 0.000 0.521 5 V N -2.637 117.296 119.914 0.032 0.000 3.548 5 V HA 0.257 4.378 4.120 0.001 0.000 0.279 5 V C 0.423 176.534 176.094 0.028 0.000 1.446 5 V CA -0.269 62.050 62.300 0.032 0.000 1.023 5 V CB 0.724 32.563 31.823 0.027 0.000 0.820 5 V HN -0.230 nan 8.190 nan 0.000 0.438 6 V N 1.954 121.883 119.914 0.025 0.000 2.495 6 V HA 0.551 4.672 4.120 0.001 0.000 0.298 6 V C -1.131 174.986 176.094 0.039 0.000 1.031 6 V CA -0.285 62.031 62.300 0.026 0.000 0.871 6 V CB 1.803 33.637 31.823 0.019 0.000 0.988 6 V HN 0.390 nan 8.190 nan 0.000 0.432 7 D N 2.805 123.232 120.400 0.044 0.000 2.443 7 D HA 0.238 4.878 4.640 0.001 0.000 0.221 7 D C 0.962 177.301 176.300 0.064 0.000 1.097 7 D CA -0.127 53.904 54.000 0.053 0.000 0.865 7 D CB 1.792 42.626 40.800 0.057 0.000 1.034 7 D HN 0.456 nan 8.370 nan 0.000 0.511 8 S N 1.617 117.353 115.700 0.061 0.000 2.419 8 S HA -0.136 4.335 4.470 0.001 0.000 0.233 8 S C 1.857 176.511 174.600 0.090 0.000 1.016 8 S CA 0.913 59.155 58.200 0.070 0.000 0.974 8 S CB 0.099 63.333 63.200 0.057 0.000 0.786 8 S HN 0.579 nan 8.310 nan 0.000 0.492 9 S N 1.598 117.348 115.700 0.084 0.000 2.481 9 S HA 0.072 4.542 4.470 0.001 0.000 0.231 9 S C 1.262 175.940 174.600 0.129 0.000 0.996 9 S CA 0.501 58.754 58.200 0.089 0.000 0.942 9 S CB -0.129 63.110 63.200 0.066 0.000 0.768 9 S HN 0.515 nan 8.310 nan 0.000 0.520 10 K N 1.058 121.550 120.400 0.154 0.000 2.374 10 K HA 0.290 4.611 4.320 0.001 0.000 0.202 10 K C -0.383 176.403 176.600 0.309 0.000 1.040 10 K CA -0.031 56.392 56.287 0.226 0.000 1.085 10 K CB 0.740 33.337 32.500 0.162 0.000 0.873 10 K HN 0.081 nan 8.250 nan 0.000 0.539 11 S N 1.534 117.371 115.700 0.228 0.000 2.462 11 S HA 0.611 5.081 4.470 0.001 0.000 0.294 11 S C -0.639 174.109 174.600 0.247 0.000 1.144 11 S CA -0.798 57.468 58.200 0.110 0.000 1.088 11 S CB 0.403 63.630 63.200 0.045 0.000 1.009 11 S HN 0.250 nan 8.310 nan 0.000 0.484 12 F N -0.504 119.442 119.950 -0.006 0.000 2.741 12 F HA 0.797 5.325 4.527 0.001 0.000 0.313 12 F C -1.367 174.405 175.800 -0.047 0.000 1.153 12 F CA -1.382 56.611 58.000 -0.011 0.000 0.931 12 F CB 0.576 39.582 39.000 0.009 0.000 1.335 12 F HN 0.235 nan 8.300 nan 0.000 0.460 13 V N 2.766 122.787 119.914 0.179 0.000 2.547 13 V HA 0.662 4.782 4.120 0.001 0.000 0.299 13 V C -0.314 175.886 176.094 0.177 0.000 1.040 13 V CA -0.609 61.719 62.300 0.048 0.000 0.913 13 V CB 1.666 33.503 31.823 0.023 0.000 0.992 13 V HN 0.910 nan 8.190 nan 0.000 0.449 14 M N 2.606 122.274 119.600 0.113 0.000 2.520 14 M HA 0.523 5.004 4.480 0.001 0.000 0.283 14 M C -1.299 175.092 176.300 0.151 0.000 1.237 14 M CA -0.508 54.914 55.300 0.203 0.000 0.885 14 M CB 2.721 35.552 32.600 0.385 0.000 1.727 14 M HN 0.677 nan 8.290 nan 0.000 0.468 15 E N 2.168 122.454 120.200 0.143 0.000 2.191 15 E HA 0.306 4.657 4.350 0.001 0.000 0.278 15 E C -0.694 175.983 176.600 0.130 0.000 0.972 15 E CA -0.214 56.253 56.400 0.112 0.000 0.804 15 E CB 0.884 30.628 29.700 0.075 0.000 1.110 15 E HN 0.787 nan 8.360 nan 0.000 0.394 16 N N 2.486 121.259 118.700 0.121 0.000 2.725 16 N HA -0.255 4.485 4.740 0.001 0.000 0.251 16 N C -0.623 174.948 175.510 0.101 0.000 1.031 16 N CA 0.525 53.630 53.050 0.092 0.000 0.720 16 N CB -1.127 37.387 38.487 0.045 0.000 0.930 16 N HN 0.391 nan 8.380 nan 0.000 0.543 17 F N 2.218 122.198 119.950 0.050 0.000 2.533 17 F HA 0.179 4.706 4.527 0.001 0.000 0.378 17 F C 0.733 176.531 175.800 -0.002 0.000 1.070 17 F CA -0.492 57.531 58.000 0.038 0.000 1.172 17 F CB 0.392 39.406 39.000 0.024 0.000 1.085 17 F HN 0.107 nan 8.300 nan 0.000 0.552 18 S N 4.040 119.258 115.700 -0.804 0.000 2.607 18 S HA 0.901 5.371 4.470 0.001 0.000 0.303 18 S C -0.574 173.449 174.600 -0.961 0.000 1.086 18 S CA -0.310 57.412 58.200 -0.796 0.000 0.995 18 S CB 1.650 64.570 63.200 -0.467 0.000 1.084 18 S HN 0.926 nan 8.310 nan 0.000 0.507 19 S N 0.060 115.308 115.700 -0.754 0.000 2.625 19 S HA 0.747 5.218 4.470 0.001 0.000 0.271 19 S C -1.856 172.449 174.600 -0.491 0.000 1.161 19 S CA -0.889 57.011 58.200 -0.500 0.000 0.820 19 S CB 0.341 63.393 63.200 -0.247 0.000 1.137 19 S HN 0.683 nan 8.310 nan 0.000 0.470 20 Y N -0.191 120.129 120.300 0.035 0.000 2.528 20 Y HA 0.739 5.289 4.550 0.001 0.000 0.335 20 Y C 0.115 176.087 175.900 0.120 0.000 1.093 20 Y CA -0.514 57.620 58.100 0.058 0.000 1.134 20 Y CB 1.591 40.065 38.460 0.024 0.000 1.253 20 Y HN 1.022 nan 8.280 nan 0.000 0.478 21 H N -0.290 118.907 119.070 0.212 0.000 2.877 21 H HA 0.570 5.126 4.556 0.001 0.000 0.347 21 H C -0.669 174.759 175.328 0.166 0.000 1.042 21 H CA -0.768 55.358 56.048 0.129 0.000 1.276 21 H CB 1.351 31.224 29.762 0.185 0.000 1.681 21 H HN 0.863 nan 8.280 nan 0.000 0.521 22 G N 3.126 111.718 108.800 -0.347 0.000 2.320 22 G HA2 0.424 4.384 3.960 0.001 0.000 0.300 22 G HA3 0.424 4.384 3.960 0.001 0.000 0.300 22 G C -0.519 174.271 174.900 -0.184 0.000 1.126 22 G CA -0.317 44.722 45.100 -0.102 0.000 0.896 22 G HN 0.609 nan 8.290 nan 0.000 0.436 23 T N 1.320 115.907 114.554 0.056 0.000 2.940 23 T HA 0.508 4.858 4.350 0.001 0.000 0.288 23 T C 0.182 175.005 174.700 0.204 0.000 1.033 23 T CA -0.818 61.402 62.100 0.200 0.000 1.033 23 T CB 0.830 69.900 68.868 0.337 0.000 1.079 23 T HN 0.298 nan 8.240 nan 0.000 0.496 24 K N 2.657 123.219 120.400 0.270 0.000 2.120 24 K HA 0.370 4.691 4.320 0.001 0.000 0.245 24 K C -2.516 174.118 176.600 0.056 0.000 1.024 24 K CA -2.337 54.052 56.287 0.170 0.000 0.906 24 K CB -0.229 32.386 32.500 0.191 0.000 1.051 24 K HN 0.415 nan 8.250 nan 0.000 0.491 25 P HA 0.042 nan 4.420 nan 0.000 0.267 25 P C 0.622 177.790 177.300 -0.219 0.000 1.205 25 P CA 0.871 63.934 63.100 -0.063 0.000 0.765 25 P CB 0.450 32.126 31.700 -0.040 0.000 0.828 26 G N 2.369 111.049 108.800 -0.201 0.000 2.424 26 G HA2 -0.290 3.671 3.960 0.001 0.000 0.207 26 G HA3 -0.290 3.671 3.960 0.001 0.000 0.207 26 G C 0.419 175.178 174.900 -0.234 0.000 1.061 26 G CA -0.305 44.609 45.100 -0.310 0.000 0.657 26 G HN 0.438 nan 8.290 nan 0.000 0.508 27 Y N 1.585 121.916 120.300 0.051 0.000 2.468 27 Y HA 0.452 5.002 4.550 0.001 0.000 0.268 27 Y C 2.485 178.419 175.900 0.056 0.000 1.177 27 Y CA 0.242 58.378 58.100 0.060 0.000 1.265 27 Y CB -0.138 38.378 38.460 0.093 0.000 1.103 27 Y HN 0.214 nan 8.280 nan 0.000 0.522 28 V N -0.102 119.895 119.914 0.137 0.000 2.427 28 V HA -0.240 3.880 4.120 0.001 0.000 0.248 28 V C 1.757 177.889 176.094 0.062 0.000 1.051 28 V CA 2.094 64.445 62.300 0.085 0.000 1.048 28 V CB -0.178 31.652 31.823 0.012 0.000 0.666 28 V HN 0.390 nan 8.190 nan 0.000 0.456 29 D N 0.415 120.847 120.400 0.053 0.000 2.149 29 D HA -0.090 4.551 4.640 0.001 0.000 0.206 29 D C 2.415 178.743 176.300 0.046 0.000 0.967 29 D CA 1.670 55.691 54.000 0.035 0.000 0.848 29 D CB -0.139 40.675 40.800 0.022 0.000 0.998 29 D HN 0.583 nan 8.370 nan 0.000 0.474 30 S N 1.062 116.809 115.700 0.078 0.000 2.423 30 S HA -0.119 4.352 4.470 0.001 0.000 0.231 30 S C 2.147 176.779 174.600 0.053 0.000 1.014 30 S CA 0.291 58.535 58.200 0.073 0.000 0.965 30 S CB -0.503 62.768 63.200 0.118 0.000 0.785 30 S HN 0.247 nan 8.310 nan 0.000 0.495 31 I N 1.202 121.820 120.570 0.080 0.000 2.493 31 I HA -0.124 4.046 4.170 0.001 0.000 0.254 31 I C 2.335 178.455 176.117 0.006 0.000 1.160 31 I CA 1.106 62.435 61.300 0.050 0.000 1.445 31 I CB -0.176 37.901 38.000 0.128 0.000 1.086 31 I HN 0.359 nan 8.210 nan 0.000 0.433 32 Q N 0.165 119.974 119.800 0.015 0.000 2.488 32 Q HA -0.136 4.205 4.340 0.001 0.000 0.211 32 Q C 1.742 177.728 176.000 -0.024 0.000 0.967 32 Q CA 0.685 56.483 55.803 -0.008 0.000 0.926 32 Q CB 0.132 28.869 28.738 -0.002 0.000 0.992 32 Q HN 0.506 nan 8.270 nan 0.000 0.506 33 K N -0.353 120.034 120.400 -0.021 0.000 2.262 33 K HA 0.109 4.430 4.320 0.001 0.000 0.200 33 K C 0.572 177.142 176.600 -0.051 0.000 1.049 33 K CA 0.709 56.979 56.287 -0.029 0.000 0.979 33 K CB 0.753 33.243 32.500 -0.017 0.000 0.773 33 K HN 0.148 nan 8.250 nan 0.000 0.474 34 G N 0.758 109.514 108.800 -0.073 0.000 2.386 34 G HA2 0.167 4.128 3.960 0.001 0.000 0.302 34 G HA3 0.167 4.128 3.960 0.001 0.000 0.302 34 G C -1.596 173.212 174.900 -0.154 0.000 1.629 34 G CA -0.928 44.108 45.100 -0.106 0.000 0.917 34 G HN -0.081 nan 8.290 nan 0.000 0.676 35 I N 2.307 122.744 120.570 -0.221 0.000 2.281 35 I HA 0.349 4.520 4.170 0.001 0.000 0.293 35 I C -0.041 175.997 176.117 -0.133 0.000 1.085 35 I CA -0.230 60.875 61.300 -0.324 0.000 1.257 35 I CB 0.620 38.231 38.000 -0.647 0.000 1.430 35 I HN 0.353 nan 8.210 nan 0.000 0.489 36 Q N 4.323 124.064 119.800 -0.098 0.000 2.413 36 Q HA 0.413 4.754 4.340 0.001 0.000 0.276 36 Q C -0.195 175.592 176.000 -0.355 0.000 1.099 36 Q CA -0.809 54.916 55.803 -0.130 0.000 0.814 36 Q CB 3.514 32.164 28.738 -0.147 0.000 1.379 36 Q HN 0.498 nan 8.270 nan 0.000 0.436 49 D N 0.013 120.352 120.400 -0.103 0.000 2.133 49 D HA -0.137 4.504 4.640 0.001 0.000 0.195 49 D C 1.003 176.924 176.300 -0.632 0.000 0.997 49 D CA 1.119 54.889 54.000 -0.384 0.000 0.840 49 D CB -0.204 40.324 40.800 -0.453 0.000 0.947 49 D HN 0.455 nan 8.370 nan 0.000 0.452 50 W N 1.113 122.450 121.300 0.062 0.000 3.223 50 W HA 0.201 4.861 4.660 0.001 0.000 0.389 50 W C 0.341 176.954 176.519 0.156 0.000 1.118 50 W CA -0.620 56.783 57.345 0.096 0.000 1.902 50 W CB 0.312 29.850 29.460 0.129 0.000 1.094 50 W HN -0.376 nan 8.180 nan 0.000 0.666 51 K N 1.326 121.874 120.400 0.246 0.000 2.383 51 K HA 0.473 4.793 4.320 0.001 0.000 0.286 51 K C 0.505 177.231 176.600 0.211 0.000 1.051 51 K CA 0.206 56.694 56.287 0.335 0.000 0.974 51 K CB 0.563 33.267 32.500 0.340 0.000 0.968 51 K HN 0.121 nan 8.250 nan 0.000 0.475 52 G N 2.104 110.942 108.800 0.063 0.000 2.441 52 G HA2 0.237 4.198 3.960 0.001 0.000 0.294 52 G HA3 0.237 4.198 3.960 0.001 0.000 0.294 52 G C -2.117 172.198 174.900 -0.976 0.000 1.393 52 G CA -0.893 43.782 45.100 -0.708 0.000 0.796 52 G HN 0.380 nan 8.290 nan 0.000 0.494 53 F N 0.768 119.843 119.950 -1.459 0.000 2.394 53 F HA 0.762 5.289 4.527 0.001 0.000 0.340 53 F C -0.946 174.529 175.800 -0.541 0.000 1.105 53 F CA -1.307 56.045 58.000 -1.079 0.000 1.124 53 F CB 0.853 39.218 39.000 -1.058 0.000 1.145 53 F HN 0.342 nan 8.300 nan 0.000 0.505 54 Y N 3.810 123.532 120.300 -0.963 0.000 2.341 54 Y HA 0.511 5.061 4.550 0.001 0.000 0.337 54 Y C 0.186 175.737 175.900 -0.582 0.000 1.014 54 Y CA -0.336 57.417 58.100 -0.578 0.000 1.111 54 Y CB 1.609 39.872 38.460 -0.328 0.000 1.194 54 Y HN 0.663 nan 8.280 nan 0.000 0.462 55 S N 0.786 116.394 115.700 -0.153 0.000 2.651 55 S HA 0.844 5.315 4.470 0.001 0.000 0.279 55 S C -0.784 173.940 174.600 0.206 0.000 1.148 55 S CA -0.842 57.387 58.200 0.049 0.000 0.837 55 S CB 2.328 65.573 63.200 0.074 0.000 1.138 55 S HN 0.565 nan 8.310 nan 0.000 0.478 56 T N -0.595 114.097 114.554 0.230 0.000 2.864 56 T HA 0.414 4.765 4.350 0.001 0.000 0.299 56 T C -0.414 174.449 174.700 0.271 0.000 1.166 56 T CA -0.228 61.949 62.100 0.128 0.000 1.007 56 T CB 1.511 70.327 68.868 -0.088 0.000 1.219 56 T HN 0.790 nan 8.240 nan 0.000 0.506 57 D N 1.646 122.157 120.400 0.186 0.000 2.363 57 D HA -0.023 4.617 4.640 0.001 0.000 0.220 57 D C 0.350 176.781 176.300 0.218 0.000 0.994 57 D CA 0.242 54.430 54.000 0.315 0.000 0.890 57 D CB 0.011 40.980 40.800 0.282 0.000 0.906 57 D HN 0.355 nan 8.370 nan 0.000 0.530 58 N N 1.116 119.844 118.700 0.047 0.000 2.446 58 N HA 0.046 4.786 4.740 0.001 0.000 0.265 58 N C 1.030 176.430 175.510 -0.183 0.000 0.975 58 N CA -0.312 52.693 53.050 -0.076 0.000 0.928 58 N CB 1.614 40.023 38.487 -0.129 0.000 1.160 58 N HN 0.123 nan 8.380 nan 0.000 0.495 59 K N 2.725 122.801 120.400 -0.541 0.000 2.211 59 K HA -0.109 4.212 4.320 0.001 0.000 0.203 59 K C 0.587 177.001 176.600 -0.309 0.000 1.050 59 K CA 1.262 57.124 56.287 -0.708 0.000 0.945 59 K CB -0.138 31.593 32.500 -1.282 0.000 0.732 59 K HN 0.434 nan 8.250 nan 0.000 0.451 60 Y N 1.968 122.207 120.300 -0.101 0.000 2.395 60 Y HA -0.010 4.540 4.550 0.001 0.000 0.293 60 Y C 1.849 177.741 175.900 -0.013 0.000 1.123 60 Y CA 0.625 58.706 58.100 -0.032 0.000 1.227 60 Y CB -0.163 38.202 38.460 -0.159 0.000 1.012 60 Y HN 0.096 nan 8.280 nan 0.000 0.552 61 D N -0.237 120.188 120.400 0.043 0.000 2.194 61 D HA -0.045 4.596 4.640 0.001 0.000 0.204 61 D C 2.214 178.585 176.300 0.120 0.000 0.964 61 D CA 1.103 55.085 54.000 -0.031 0.000 0.846 61 D CB -0.075 40.478 40.800 -0.413 0.000 0.962 61 D HN 0.318 nan 8.370 nan 0.000 0.490 62 A N 1.087 123.982 122.820 0.125 0.000 1.930 62 A HA 0.008 4.329 4.320 0.001 0.000 0.217 62 A C 2.306 180.042 177.584 0.255 0.000 1.175 62 A CA 1.715 53.895 52.037 0.238 0.000 0.627 62 A CB -0.471 18.615 19.000 0.144 0.000 0.815 62 A HN 0.207 nan 8.150 nan 0.000 0.443 63 A N -0.279 122.675 122.820 0.224 0.000 1.940 63 A HA 0.074 4.395 4.320 0.001 0.000 0.219 63 A C 2.246 179.879 177.584 0.081 0.000 1.176 63 A CA 1.744 53.944 52.037 0.272 0.000 0.631 63 A CB -1.297 17.971 19.000 0.446 0.000 0.814 63 A HN 0.830 nan 8.150 nan 0.000 0.446 64 G N -2.904 105.878 108.800 -0.029 0.000 2.708 64 G HA2 0.016 3.976 3.960 0.001 0.000 0.210 64 G HA3 0.016 3.976 3.960 0.001 0.000 0.210 64 G C 0.810 175.528 174.900 -0.303 0.000 1.141 64 G CA 0.649 45.619 45.100 -0.218 0.000 0.788 64 G HN 0.589 nan 8.290 nan 0.000 0.531 65 Y N 0.254 120.559 120.300 0.008 0.000 2.507 65 Y HA 0.144 4.694 4.550 0.001 0.000 0.254 65 Y C 2.302 178.209 175.900 0.012 0.000 1.171 65 Y CA 0.156 58.258 58.100 0.002 0.000 1.238 65 Y CB 0.653 39.097 38.460 -0.026 0.000 1.148 65 Y HN 0.229 nan 8.280 nan 0.000 0.525 66 S N -1.520 114.265 115.700 0.141 0.000 2.605 66 S HA 0.130 4.601 4.470 0.001 0.000 0.217 66 S C 0.342 174.999 174.600 0.096 0.000 0.958 66 S CA -0.270 58.022 58.200 0.153 0.000 0.919 66 S CB -0.766 62.597 63.200 0.271 0.000 0.780 66 S HN -0.045 nan 8.310 nan 0.000 0.507 67 V N 3.211 123.146 119.914 0.036 0.000 2.614 67 V HA 0.191 4.312 4.120 0.001 0.000 0.291 67 V C 0.456 176.572 176.094 0.037 0.000 1.049 67 V CA -0.810 61.495 62.300 0.008 0.000 1.038 67 V CB 0.596 32.399 31.823 -0.034 0.000 0.980 67 V HN 0.415 nan 8.190 nan 0.000 0.481 68 D N 4.440 124.855 120.400 0.026 0.000 2.554 68 D HA -0.117 4.524 4.640 0.001 0.000 0.251 68 D C 1.400 177.721 176.300 0.034 0.000 1.213 68 D CA 0.254 54.270 54.000 0.027 0.000 0.900 68 D CB 0.415 41.221 40.800 0.010 0.000 1.135 68 D HN 0.672 nan 8.370 nan 0.000 0.522 69 N N 3.008 121.741 118.700 0.054 0.000 2.550 69 N HA -0.165 4.575 4.740 0.001 0.000 0.186 69 N C 0.797 176.333 175.510 0.043 0.000 1.110 69 N CA 0.345 53.428 53.050 0.055 0.000 0.912 69 N CB 0.118 38.652 38.487 0.078 0.000 0.968 69 N HN 0.384 nan 8.380 nan 0.000 0.448 70 E N 0.521 120.742 120.200 0.036 0.000 2.299 70 E HA 0.141 4.491 4.350 0.001 0.000 0.193 70 E C -0.316 176.298 176.600 0.023 0.000 0.998 70 E CA 0.437 56.855 56.400 0.029 0.000 0.851 70 E CB 0.172 29.887 29.700 0.025 0.000 0.795 70 E HN 0.285 nan 8.360 nan 0.000 0.492 71 N N 0.012 118.724 118.700 0.021 0.000 2.752 71 N HA 0.098 4.839 4.740 0.001 0.000 0.260 71 N C -2.350 173.168 175.510 0.013 0.000 1.562 71 N CA -0.865 52.195 53.050 0.017 0.000 0.788 71 N CB 1.638 40.133 38.487 0.013 0.000 1.192 71 N HN 0.037 nan 8.380 nan 0.000 0.503 72 P HA -0.067 nan 4.420 nan 0.000 0.221 72 P C 1.283 178.585 177.300 0.003 0.000 1.150 72 P CA 0.710 63.815 63.100 0.009 0.000 0.800 72 P CB 0.835 32.543 31.700 0.013 0.000 0.787 73 L N -0.266 120.962 121.223 0.009 0.000 2.168 73 L HA 0.020 4.360 4.340 0.001 0.000 0.203 73 L C 2.280 179.155 176.870 0.010 0.000 1.078 73 L CA 1.876 56.722 54.840 0.011 0.000 0.780 73 L CB -0.627 41.441 42.059 0.015 0.000 0.939 73 L HN 0.101 nan 8.230 nan 0.000 0.451 74 S N -1.510 114.194 115.700 0.007 0.000 2.687 74 S HA 0.216 4.687 4.470 0.001 0.000 0.247 74 S C 1.015 175.612 174.600 -0.004 0.000 1.050 74 S CA 0.006 58.207 58.200 0.001 0.000 1.063 74 S CB 0.132 63.335 63.200 0.005 0.000 1.039 74 S HN 0.204 nan 8.310 nan 0.000 0.580 75 G N 2.064 110.863 108.800 -0.001 0.000 2.712 75 G HA2 0.307 4.268 3.960 0.001 0.000 0.258 75 G HA3 0.307 4.268 3.960 0.001 0.000 0.258 75 G C -0.254 174.639 174.900 -0.011 0.000 1.241 75 G CA -0.569 44.530 45.100 -0.002 0.000 0.923 75 G HN 0.303 nan 8.290 nan 0.000 0.548 76 K N -0.545 119.852 120.400 -0.005 0.000 2.219 76 K HA 0.438 4.758 4.320 0.001 0.000 0.258 76 K C -0.004 176.599 176.600 0.005 0.000 1.008 76 K CA -0.043 56.243 56.287 -0.001 0.000 0.928 76 K CB 1.285 33.791 32.500 0.010 0.000 0.983 76 K HN 0.464 nan 8.250 nan 0.000 0.484 77 A N 1.312 124.145 122.820 0.022 0.000 2.287 77 A HA 0.484 4.805 4.320 0.001 0.000 0.317 77 A C 0.757 178.483 177.584 0.238 0.000 1.220 77 A CA -0.365 51.716 52.037 0.073 0.000 0.835 77 A CB 1.183 20.110 19.000 -0.122 0.000 1.180 77 A HN 0.807 nan 8.150 nan 0.000 0.500 78 G N 1.996 110.913 108.800 0.195 0.000 2.752 78 G HA2 0.432 4.392 3.960 0.001 0.000 0.209 78 G HA3 0.432 4.392 3.960 0.001 0.000 0.209 78 G C 0.724 175.668 174.900 0.074 0.000 1.392 78 G CA 0.916 46.092 45.100 0.127 0.000 0.873 78 G HN 1.696 nan 8.290 nan 0.000 0.586 79 G N -2.657 106.152 108.800 0.015 0.000 2.490 79 G HA2 0.481 4.442 3.960 0.001 0.000 0.308 79 G HA3 0.481 4.442 3.960 0.001 0.000 0.308 79 G C -2.156 172.656 174.900 -0.147 0.000 1.286 79 G CA 0.005 44.912 45.100 -0.321 0.000 0.825 79 G HN 0.755 nan 8.290 nan 0.000 0.479 80 V N 0.187 119.945 119.914 -0.261 0.000 2.656 80 V HA 0.759 4.880 4.120 0.001 0.000 0.307 80 V C -0.021 176.071 176.094 -0.003 0.000 1.051 80 V CA -0.623 61.634 62.300 -0.071 0.000 0.893 80 V CB 1.411 33.173 31.823 -0.102 0.000 0.999 80 V HN 1.312 nan 8.190 nan 0.000 0.426 81 V N 1.417 121.410 119.914 0.131 0.000 2.914 81 V HA 0.720 4.841 4.120 0.001 0.000 0.314 81 V C -0.688 175.514 176.094 0.180 0.000 1.084 81 V CA -1.128 61.252 62.300 0.134 0.000 0.963 81 V CB 1.961 33.860 31.823 0.127 0.000 1.025 81 V HN 0.838 nan 8.190 nan 0.000 0.432 82 K N 2.410 122.855 120.400 0.076 0.000 2.265 82 K HA 0.709 5.030 4.320 0.001 0.000 0.267 82 K C -0.753 175.767 176.600 -0.135 0.000 0.994 82 K CA -0.640 55.587 56.287 -0.100 0.000 0.860 82 K CB 1.695 34.098 32.500 -0.161 0.000 1.099 82 K HN 1.054 nan 8.250 nan 0.000 0.448 83 V N 1.147 120.948 119.914 -0.189 0.000 2.370 83 V HA 0.539 4.660 4.120 0.001 0.000 0.283 83 V C -0.637 175.262 176.094 -0.325 0.000 1.023 83 V CA -0.432 61.739 62.300 -0.215 0.000 0.857 83 V CB 1.373 33.107 31.823 -0.148 0.000 0.985 83 V HN 0.686 nan 8.190 nan 0.000 0.443 84 T N 5.399 119.786 114.554 -0.277 0.000 2.792 84 T HA 0.567 4.918 4.350 0.001 0.000 0.280 84 T C -0.996 173.621 174.700 -0.139 0.000 0.990 84 T CA -0.063 61.901 62.100 -0.228 0.000 0.960 84 T CB 0.974 69.753 68.868 -0.148 0.000 0.939 84 T HN 0.611 nan 8.240 nan 0.000 0.439 85 Y N 4.920 125.189 120.300 -0.052 0.000 2.350 85 Y HA 0.323 4.874 4.550 0.001 0.000 0.340 85 Y C -1.743 174.169 175.900 0.020 0.000 1.006 85 Y CA -2.258 55.850 58.100 0.013 0.000 1.166 85 Y CB 0.822 39.340 38.460 0.095 0.000 1.168 85 Y HN 0.410 nan 8.280 nan 0.000 0.502 86 P HA 0.231 nan 4.420 nan 0.000 0.272 86 P C 0.535 177.891 177.300 0.093 0.000 1.230 86 P CA 0.503 63.664 63.100 0.101 0.000 0.788 86 P CB 1.286 33.026 31.700 0.067 0.000 0.949 87 G N 1.082 109.921 108.800 0.064 0.000 2.562 87 G HA2 -0.198 3.763 3.960 0.001 0.000 0.250 87 G HA3 -0.198 3.763 3.960 0.001 0.000 0.250 87 G C -1.109 173.818 174.900 0.046 0.000 1.269 87 G CA -0.601 44.525 45.100 0.044 0.000 0.919 87 G HN 0.573 nan 8.290 nan 0.000 0.574 88 L N 1.532 122.764 121.223 0.015 0.000 2.275 88 L HA 0.617 4.958 4.340 0.001 0.000 0.288 88 L C 0.667 177.499 176.870 -0.063 0.000 1.046 88 L CA 0.147 54.986 54.840 -0.002 0.000 0.805 88 L CB 0.736 42.790 42.059 -0.010 0.000 1.193 88 L HN 0.705 nan 8.230 nan 0.000 0.426 89 T N 2.970 117.466 114.554 -0.095 0.000 2.812 89 T HA 0.317 4.668 4.350 0.001 0.000 0.282 89 T C -0.114 174.386 174.700 -0.334 0.000 0.990 89 T CA -0.733 61.212 62.100 -0.259 0.000 0.960 89 T CB 2.009 70.695 68.868 -0.302 0.000 0.948 89 T HN 0.284 nan 8.240 nan 0.000 0.438 90 K N 2.867 123.076 120.400 -0.318 0.000 2.248 90 K HA 0.447 4.768 4.320 0.001 0.000 0.281 90 K C -0.949 175.378 176.600 -0.456 0.000 1.054 90 K CA -0.469 55.633 56.287 -0.309 0.000 0.903 90 K CB 0.428 32.837 32.500 -0.152 0.000 1.077 90 K HN 0.346 nan 8.250 nan 0.000 0.474 91 V N 6.699 126.214 119.914 -0.665 0.000 2.334 91 V HA 0.247 4.368 4.120 0.001 0.000 0.267 91 V C -0.577 175.287 176.094 -0.383 0.000 1.040 91 V CA -0.854 61.037 62.300 -0.681 0.000 0.866 91 V CB 0.728 31.864 31.823 -1.144 0.000 1.019 91 V HN 0.651 nan 8.190 nan 0.000 0.468 92 L N 6.025 127.136 121.223 -0.186 0.000 2.261 92 L HA 0.664 5.004 4.340 0.001 0.000 0.289 92 L C 0.636 177.490 176.870 -0.027 0.000 1.059 92 L CA 0.188 54.983 54.840 -0.075 0.000 0.816 92 L CB 0.931 42.977 42.059 -0.022 0.000 1.191 92 L HN 0.664 nan 8.230 nan 0.000 0.431 93 A N 6.573 129.392 122.820 -0.000 0.000 2.366 93 A HA 0.582 4.902 4.320 0.001 0.000 0.272 93 A C -0.574 177.035 177.584 0.041 0.000 1.135 93 A CA -0.412 51.648 52.037 0.039 0.000 0.804 93 A CB 0.022 19.064 19.000 0.070 0.000 1.064 93 A HN 0.723 nan 8.150 nan 0.000 0.499 94 L N 2.736 123.989 121.223 0.050 0.000 2.317 94 L HA 0.382 4.722 4.340 0.001 0.000 0.281 94 L C 1.003 177.902 176.870 0.047 0.000 1.024 94 L CA -0.522 54.351 54.840 0.055 0.000 0.810 94 L CB 1.847 43.960 42.059 0.090 0.000 1.240 94 L HN 0.829 nan 8.230 nan 0.000 0.427 95 K N 1.266 121.693 120.400 0.045 0.000 2.400 95 K HA 0.203 4.524 4.320 0.001 0.000 0.194 95 K C -0.168 176.454 176.600 0.036 0.000 1.033 95 K CA 0.351 56.662 56.287 0.039 0.000 1.021 95 K CB 0.906 33.428 32.500 0.037 0.000 0.808 95 K HN 0.339 nan 8.250 nan 0.000 0.505 96 V N 1.573 121.515 119.914 0.047 0.000 3.114 96 V HA 0.089 4.209 4.120 0.001 0.000 0.308 96 V C -1.185 174.948 176.094 0.064 0.000 1.168 96 V CA -0.698 61.630 62.300 0.047 0.000 1.015 96 V CB 2.261 34.118 31.823 0.057 0.000 1.050 96 V HN 0.267 nan 8.190 nan 0.000 0.433 97 D N 2.301 122.718 120.400 0.029 0.000 2.479 97 D HA 0.039 4.680 4.640 0.001 0.000 0.218 97 D C 0.053 176.425 176.300 0.120 0.000 1.177 97 D CA -0.164 53.822 54.000 -0.023 0.000 0.830 97 D CB 0.114 40.778 40.800 -0.228 0.000 1.014 97 D HN 0.421 nan 8.370 nan 0.000 0.503 98 N N 1.073 119.874 118.700 0.168 0.000 2.437 98 N HA 0.213 4.953 4.740 0.001 0.000 0.243 98 N C 0.972 176.642 175.510 0.267 0.000 1.041 98 N CA 0.016 53.186 53.050 0.200 0.000 0.940 98 N CB 1.565 40.119 38.487 0.112 0.000 1.133 98 N HN 0.090 nan 8.380 nan 0.000 0.506 99 A N 4.293 127.339 122.820 0.376 0.000 2.024 99 A HA -0.183 4.138 4.320 0.001 0.000 0.220 99 A C 1.759 179.379 177.584 0.060 0.000 1.164 99 A CA 1.380 53.520 52.037 0.171 0.000 0.643 99 A CB -0.182 18.792 19.000 -0.044 0.000 0.806 99 A HN 0.845 nan 8.150 nan 0.000 0.451 100 E N -0.705 119.542 120.200 0.078 0.000 2.031 100 E HA -0.128 4.222 4.350 0.001 0.000 0.193 100 E C 2.020 178.648 176.600 0.047 0.000 0.994 100 E CA 1.603 58.031 56.400 0.048 0.000 0.800 100 E CB -0.606 29.125 29.700 0.052 0.000 0.752 100 E HN 0.527 nan 8.360 nan 0.000 0.447 101 T N 1.739 116.331 114.554 0.063 0.000 2.720 101 T HA -0.155 4.196 4.350 0.001 0.000 0.268 101 T C 2.026 176.757 174.700 0.052 0.000 1.037 101 T CA 1.145 63.279 62.100 0.056 0.000 1.144 101 T CB -0.280 68.626 68.868 0.063 0.000 0.864 101 T HN 0.101 nan 8.240 nan 0.000 0.444 102 I N 0.710 121.318 120.570 0.064 0.000 2.113 102 I HA -0.202 3.969 4.170 0.001 0.000 0.238 102 I C 2.639 178.769 176.117 0.021 0.000 1.070 102 I CA 1.466 62.793 61.300 0.045 0.000 1.332 102 I CB -0.352 37.684 38.000 0.061 0.000 1.044 102 I HN 0.182 nan 8.210 nan 0.000 0.402 103 K N 0.688 121.094 120.400 0.010 0.000 2.063 103 K HA -0.251 4.070 4.320 0.001 0.000 0.208 103 K C 2.189 178.809 176.600 0.033 0.000 1.048 103 K CA 1.501 57.797 56.287 0.015 0.000 0.928 103 K CB -0.192 32.304 32.500 -0.007 0.000 0.713 103 K HN 0.239 nan 8.250 nan 0.000 0.442 104 K N 1.190 121.608 120.400 0.031 0.000 1.973 104 K HA -0.163 4.157 4.320 0.001 0.000 0.212 104 K C 1.925 178.548 176.600 0.038 0.000 1.047 104 K CA 1.438 57.745 56.287 0.033 0.000 0.937 104 K CB 0.102 32.621 32.500 0.031 0.000 0.721 104 K HN 0.006 nan 8.250 nan 0.000 0.440 105 E N 0.709 120.932 120.200 0.037 0.000 2.209 105 E HA -0.176 4.175 4.350 0.001 0.000 0.196 105 E C 1.818 178.449 176.600 0.052 0.000 0.993 105 E CA 0.915 57.339 56.400 0.040 0.000 0.819 105 E CB -0.002 29.719 29.700 0.036 0.000 0.745 105 E HN 0.433 nan 8.360 nan 0.000 0.477 106 L N -0.247 121.007 121.223 0.052 0.000 2.592 106 L HA 0.141 4.481 4.340 0.001 0.000 0.227 106 L C 1.196 178.147 176.870 0.134 0.000 1.127 106 L CA 0.292 55.186 54.840 0.090 0.000 0.884 106 L CB -0.233 41.816 42.059 -0.016 0.000 1.065 106 L HN 0.162 nan 8.230 nan 0.000 0.457 107 G N 1.042 109.892 108.800 0.085 0.000 2.203 107 G HA2 -0.295 3.666 3.960 0.001 0.000 0.263 107 G HA3 -0.295 3.666 3.960 0.001 0.000 0.263 107 G C 0.387 175.337 174.900 0.082 0.000 1.012 107 G CA 0.215 45.357 45.100 0.071 0.000 0.749 107 G HN 0.290 nan 8.290 nan 0.000 0.512 108 L N 0.112 121.394 121.223 0.098 0.000 2.475 108 L HA 0.425 4.765 4.340 0.001 0.000 0.250 108 L C 1.596 178.506 176.870 0.066 0.000 1.224 108 L CA 0.115 55.022 54.840 0.112 0.000 0.821 108 L CB 0.489 42.629 42.059 0.136 0.000 1.141 108 L HN 0.282 nan 8.230 nan 0.000 0.494 109 S N 0.484 116.220 115.700 0.060 0.000 2.515 109 S HA 0.053 4.524 4.470 0.001 0.000 0.285 109 S C 0.614 175.226 174.600 0.020 0.000 1.265 109 S CA -0.612 57.608 58.200 0.034 0.000 1.079 109 S CB 0.167 63.383 63.200 0.028 0.000 0.877 109 S HN 0.429 nan 8.310 nan 0.000 0.493 110 L N 5.490 126.723 121.223 0.017 0.000 2.675 110 L HA 0.127 4.468 4.340 0.001 0.000 0.239 110 L C 2.102 178.973 176.870 0.003 0.000 1.151 110 L CA 1.152 55.998 54.840 0.010 0.000 0.905 110 L CB -0.730 41.338 42.059 0.015 0.000 1.057 110 L HN 0.977 nan 8.230 nan 0.000 0.435 111 T N -5.508 109.047 114.554 0.002 0.000 3.085 111 T HA 0.160 4.510 4.350 0.001 0.000 0.241 111 T C 0.779 175.472 174.700 -0.011 0.000 0.988 111 T CA -0.424 61.675 62.100 -0.002 0.000 1.117 111 T CB -0.079 68.790 68.868 0.003 0.000 0.978 111 T HN 0.145 nan 8.240 nan 0.000 0.454 112 E N 3.619 123.812 120.200 -0.013 0.000 2.415 112 E HA 0.209 4.560 4.350 0.001 0.000 0.262 112 E C -2.458 174.110 176.600 -0.054 0.000 1.038 112 E CA -1.846 54.539 56.400 -0.025 0.000 0.921 112 E CB 0.307 29.996 29.700 -0.019 0.000 0.950 112 E HN 0.342 nan 8.360 nan 0.000 0.438 113 P HA -0.052 nan 4.420 nan 0.000 0.275 113 P C 0.484 177.672 177.300 -0.187 0.000 1.227 113 P CA -0.256 62.773 63.100 -0.118 0.000 0.781 113 P CB 0.962 32.607 31.700 -0.091 0.000 0.906 114 L N 3.727 124.775 121.223 -0.292 0.000 1.976 114 L HA -0.225 4.115 4.340 0.001 0.000 0.223 114 L C 2.137 178.747 176.870 -0.433 0.000 1.081 114 L CA 2.383 56.982 54.840 -0.402 0.000 0.784 114 L CB -1.230 40.443 42.059 -0.643 0.000 0.896 114 L HN 0.263 nan 8.230 nan 0.000 0.438 115 M N -0.764 118.568 119.600 -0.446 0.000 2.374 115 M HA -0.104 4.376 4.480 0.001 0.000 0.264 115 M C 1.960 178.123 176.300 -0.229 0.000 1.067 115 M CA 1.142 56.239 55.300 -0.338 0.000 1.103 115 M CB -1.065 31.394 32.600 -0.235 0.000 1.402 115 M HN 0.361 nan 8.290 nan 0.000 0.444 116 E N -0.222 119.873 120.200 -0.175 0.000 2.299 116 E HA -0.065 4.286 4.350 0.001 0.000 0.193 116 E C 1.809 178.325 176.600 -0.140 0.000 0.998 116 E CA 0.570 56.908 56.400 -0.104 0.000 0.851 116 E CB -0.115 29.558 29.700 -0.045 0.000 0.795 116 E HN 0.628 nan 8.360 nan 0.000 0.492 117 Q N 0.197 119.872 119.800 -0.209 0.000 2.378 117 Q HA 0.021 4.361 4.340 0.001 0.000 0.205 117 Q C 2.019 177.733 176.000 -0.477 0.000 0.954 117 Q CA 0.393 56.072 55.803 -0.206 0.000 0.901 117 Q CB 0.332 28.992 28.738 -0.131 0.000 0.981 117 Q HN 0.057 nan 8.270 nan 0.000 0.483 118 V N 0.154 119.638 119.914 -0.717 0.000 2.970 118 V HA -0.075 4.045 4.120 0.001 0.000 0.260 118 V C 1.824 177.660 176.094 -0.430 0.000 1.100 118 V CA 1.798 63.477 62.300 -1.035 0.000 1.122 118 V CB -0.044 31.325 31.823 -0.758 0.000 0.721 118 V HN 0.447 nan 8.190 nan 0.000 0.483 119 G N -0.159 108.503 108.800 -0.230 0.000 3.126 119 G HA2 0.029 3.989 3.960 0.001 0.000 0.224 119 G HA3 0.029 3.989 3.960 0.001 0.000 0.224 119 G C 0.770 175.657 174.900 -0.022 0.000 1.142 119 G CA 0.660 45.707 45.100 -0.088 0.000 0.759 119 G HN 0.545 nan 8.290 nan 0.000 0.550 120 T N -0.669 113.882 114.554 -0.006 0.000 2.918 120 T HA 0.270 4.620 4.350 0.001 0.000 0.302 120 T C 1.253 176.010 174.700 0.095 0.000 1.045 120 T CA 0.036 62.166 62.100 0.050 0.000 1.114 120 T CB 1.666 70.577 68.868 0.072 0.000 0.965 120 T HN 0.148 nan 8.240 nan 0.000 0.540 121 E N 1.178 121.417 120.200 0.065 0.000 2.070 121 E HA -0.194 4.156 4.350 0.001 0.000 0.197 121 E C 1.948 178.591 176.600 0.072 0.000 1.004 121 E CA 1.635 58.069 56.400 0.055 0.000 0.805 121 E CB -0.413 29.305 29.700 0.029 0.000 0.744 121 E HN 0.906 nan 8.360 nan 0.000 0.451 122 E N -0.103 120.144 120.200 0.077 0.000 2.049 122 E HA -0.246 4.105 4.350 0.001 0.000 0.198 122 E C 1.884 178.539 176.600 0.093 0.000 1.007 122 E CA 1.261 57.698 56.400 0.061 0.000 0.809 122 E CB -0.248 29.491 29.700 0.065 0.000 0.749 122 E HN 0.324 nan 8.360 nan 0.000 0.450 123 F N 1.190 121.175 119.950 0.058 0.000 2.134 123 F HA -0.104 4.423 4.527 0.001 0.000 0.299 123 F C 2.098 177.996 175.800 0.164 0.000 1.097 123 F CA 1.317 59.418 58.000 0.168 0.000 1.264 123 F CB -0.096 38.987 39.000 0.138 0.000 1.001 123 F HN 0.016 nan 8.300 nan 0.000 0.479 124 I N -0.138 120.645 120.570 0.355 0.000 2.493 124 I HA -0.249 3.922 4.170 0.001 0.000 0.254 124 I C 2.440 178.589 176.117 0.053 0.000 1.160 124 I CA 1.068 62.493 61.300 0.207 0.000 1.445 124 I CB -0.498 37.569 38.000 0.113 0.000 1.086 124 I HN 0.121 nan 8.210 nan 0.000 0.433 125 K N 1.374 121.776 120.400 0.004 0.000 2.001 125 K HA -0.137 4.183 4.320 0.001 0.000 0.208 125 K C 2.338 178.836 176.600 -0.170 0.000 1.048 125 K CA 1.200 57.446 56.287 -0.068 0.000 0.932 125 K CB 0.052 32.514 32.500 -0.063 0.000 0.715 125 K HN 0.179 nan 8.250 nan 0.000 0.437 126 R N -0.527 119.790 120.500 -0.306 0.000 2.070 126 R HA -0.118 4.223 4.340 0.001 0.000 0.232 126 R C 1.810 177.645 176.300 -0.774 0.000 1.138 126 R CA 1.871 57.568 56.100 -0.672 0.000 0.936 126 R CB -0.254 29.376 30.300 -1.117 0.000 0.839 126 R HN 0.230 nan 8.270 nan 0.000 0.429 127 F N -1.340 118.429 119.950 -0.302 0.000 2.653 127 F HA 0.348 4.875 4.527 0.001 0.000 0.304 127 F C 1.868 177.596 175.800 -0.120 0.000 1.092 127 F CA -0.170 57.691 58.000 -0.233 0.000 1.279 127 F CB 0.271 39.067 39.000 -0.340 0.000 1.044 127 F HN 0.040 nan 8.300 nan 0.000 0.564 128 G N -0.825 108.005 108.800 0.049 0.000 2.551 128 G HA2 -0.090 3.870 3.960 0.001 0.000 0.216 128 G HA3 -0.090 3.870 3.960 0.001 0.000 0.216 128 G C 0.286 175.173 174.900 -0.022 0.000 1.137 128 G CA 0.238 45.351 45.100 0.021 0.000 0.798 128 G HN 0.243 nan 8.290 nan 0.000 0.536 129 D N -0.908 119.470 120.400 -0.036 0.000 2.708 129 D HA -0.163 4.478 4.640 0.001 0.000 0.236 129 D C 1.607 177.887 176.300 -0.032 0.000 1.146 129 D CA 1.769 55.747 54.000 -0.037 0.000 0.662 129 D CB -1.462 39.325 40.800 -0.021 0.000 1.059 129 D HN 0.938 nan 8.370 nan 0.000 0.428 130 G N -1.630 107.149 108.800 -0.035 0.000 2.217 130 G HA2 -0.145 3.816 3.960 0.001 0.000 0.246 130 G HA3 -0.145 3.816 3.960 0.001 0.000 0.246 130 G C 0.561 175.442 174.900 -0.031 0.000 0.990 130 G CA 0.587 45.669 45.100 -0.029 0.000 0.627 130 G HN 1.277 nan 8.290 nan 0.000 0.522 131 A N 0.496 123.291 122.820 -0.041 0.000 2.386 131 A HA 0.713 5.033 4.320 0.001 0.000 0.248 131 A C 1.637 179.182 177.584 -0.064 0.000 1.082 131 A CA 1.180 53.181 52.037 -0.061 0.000 0.789 131 A CB 0.450 19.392 19.000 -0.096 0.000 1.025 131 A HN 0.934 nan 8.150 nan 0.000 0.490 132 S N 0.669 116.323 115.700 -0.075 0.000 2.442 132 S HA -0.054 4.417 4.470 0.001 0.000 0.236 132 S C 0.960 175.500 174.600 -0.100 0.000 1.007 132 S CA 1.534 59.691 58.200 -0.071 0.000 0.965 132 S CB -0.370 62.794 63.200 -0.060 0.000 0.773 132 S HN 0.872 nan 8.310 nan 0.000 0.504 133 R N -0.966 119.435 120.500 -0.164 0.000 2.756 133 R HA 0.547 4.888 4.340 0.001 0.000 0.273 133 R C -2.237 173.943 176.300 -0.201 0.000 1.030 133 R CA -0.686 55.307 56.100 -0.177 0.000 0.887 133 R CB 0.681 30.820 30.300 -0.269 0.000 1.274 133 R HN -0.038 nan 8.270 nan 0.000 0.461 134 V N 0.837 120.661 119.914 -0.150 0.000 2.604 134 V HA 0.525 4.645 4.120 0.001 0.000 0.305 134 V C -0.604 175.382 176.094 -0.179 0.000 1.043 134 V CA -0.855 61.369 62.300 -0.127 0.000 0.888 134 V CB 1.954 33.832 31.823 0.091 0.000 0.995 134 V HN 0.507 nan 8.190 nan 0.000 0.429 135 V N 5.592 125.375 119.914 -0.218 0.000 2.409 135 V HA 0.434 4.554 4.120 0.001 0.000 0.291 135 V C -0.002 176.048 176.094 -0.073 0.000 1.020 135 V CA -0.554 61.662 62.300 -0.140 0.000 0.848 135 V CB 1.749 33.469 31.823 -0.171 0.000 0.990 135 V HN 0.646 nan 8.190 nan 0.000 0.430 136 L N 3.449 124.665 121.223 -0.012 0.000 2.426 136 L HA 0.378 4.718 4.340 0.001 0.000 0.271 136 L C 0.576 177.518 176.870 0.120 0.000 1.169 136 L CA 0.499 55.367 54.840 0.047 0.000 0.836 136 L CB 1.249 43.367 42.059 0.098 0.000 1.112 136 L HN 0.687 nan 8.230 nan 0.000 0.465 137 S N 3.864 119.623 115.700 0.098 0.000 2.502 137 S HA 0.768 5.239 4.470 0.001 0.000 0.304 137 S C -0.859 173.766 174.600 0.041 0.000 1.097 137 S CA -0.590 57.664 58.200 0.090 0.000 1.045 137 S CB 0.875 64.138 63.200 0.106 0.000 1.019 137 S HN 0.468 nan 8.310 nan 0.000 0.481 138 L N 4.521 125.743 121.223 -0.003 0.000 2.445 138 L HA 0.528 4.868 4.340 0.001 0.000 0.262 138 L C -2.512 174.357 176.870 -0.001 0.000 0.974 138 L CA -2.481 52.354 54.840 -0.008 0.000 0.822 138 L CB 2.732 44.763 42.059 -0.048 0.000 1.339 138 L HN 0.479 nan 8.230 nan 0.000 0.409 139 P HA -0.048 nan 4.420 nan 0.000 0.264 139 P C 0.191 177.535 177.300 0.073 0.000 1.183 139 P CA 0.102 63.230 63.100 0.047 0.000 0.763 139 P CB 0.371 32.091 31.700 0.033 0.000 0.807 140 F N 3.902 123.832 119.950 -0.034 0.000 2.095 140 F HA 0.028 4.555 4.527 0.001 0.000 0.298 140 F C 0.847 176.645 175.800 -0.003 0.000 1.104 140 F CA 2.067 60.058 58.000 -0.015 0.000 1.232 140 F CB -0.148 38.854 39.000 0.004 0.000 0.987 140 F HN 0.442 nan 8.300 nan 0.000 0.475 141 A N -0.843 121.954 122.820 -0.038 0.000 2.515 141 A HA 0.361 4.681 4.320 0.001 0.000 0.292 141 A C -1.103 176.476 177.584 -0.008 0.000 1.065 141 A CA -0.741 51.215 52.037 -0.136 0.000 0.641 141 A CB 0.252 19.099 19.000 -0.255 0.000 1.306 141 A HN 0.012 nan 8.150 nan 0.000 0.441 142 E N 0.335 120.521 120.200 -0.023 0.000 2.316 142 E HA 0.421 4.771 4.350 0.001 0.000 0.275 142 E C 1.027 177.644 176.600 0.030 0.000 1.029 142 E CA 1.270 57.679 56.400 0.015 0.000 0.871 142 E CB 0.776 30.481 29.700 0.008 0.000 1.022 142 E HN 2.131 nan 8.360 nan 0.000 0.418 143 G N 3.159 111.990 108.800 0.052 0.000 2.157 143 G HA2 -0.229 3.731 3.960 0.001 0.000 0.239 143 G HA3 -0.229 3.731 3.960 0.001 0.000 0.239 143 G C 0.143 175.062 174.900 0.033 0.000 0.982 143 G CA 0.407 45.527 45.100 0.033 0.000 0.650 143 G HN 0.643 nan 8.290 nan 0.000 0.527 144 S N -0.589 115.156 115.700 0.076 0.000 2.526 144 S HA 0.694 5.164 4.470 0.001 0.000 0.293 144 S C 1.071 175.731 174.600 0.099 0.000 1.092 144 S CA 0.682 58.952 58.200 0.117 0.000 0.980 144 S CB 1.665 65.034 63.200 0.281 0.000 1.048 144 S HN 1.224 nan 8.310 nan 0.000 0.483 145 S N 2.077 117.818 115.700 0.069 0.000 2.540 145 S HA 0.277 4.747 4.470 0.001 0.000 0.218 145 S C 0.538 175.176 174.600 0.063 0.000 0.977 145 S CA -0.387 57.849 58.200 0.060 0.000 0.918 145 S CB 0.018 63.239 63.200 0.035 0.000 0.806 145 S HN 0.439 nan 8.310 nan 0.000 0.496 146 S N 1.841 117.582 115.700 0.067 0.000 2.614 146 S HA 0.598 5.069 4.470 0.001 0.000 0.265 146 S C 0.162 174.801 174.600 0.066 0.000 1.303 146 S CA -0.293 57.912 58.200 0.008 0.000 1.000 146 S CB 1.397 64.488 63.200 -0.181 0.000 0.935 146 S HN 0.685 nan 8.310 nan 0.000 0.551 147 V N -0.528 119.365 119.914 -0.036 0.000 2.960 147 V HA 0.732 4.852 4.120 0.001 0.000 0.315 147 V C -0.680 175.319 176.094 -0.159 0.000 1.087 147 V CA -0.867 61.379 62.300 -0.091 0.000 0.982 147 V CB 1.800 33.494 31.823 -0.215 0.000 1.039 147 V HN 0.903 nan 8.190 nan 0.000 0.437 148 E N 1.621 121.762 120.200 -0.099 0.000 2.176 148 E HA 0.485 4.835 4.350 0.001 0.000 0.267 148 E C -1.935 174.574 176.600 -0.151 0.000 0.893 148 E CA -0.706 55.695 56.400 0.002 0.000 0.761 148 E CB 1.524 31.344 29.700 0.200 0.000 1.133 148 E HN 0.761 nan 8.360 nan 0.000 0.409 149 Y N 3.461 123.813 120.300 0.087 0.000 2.320 149 Y HA 0.401 4.951 4.550 0.001 0.000 0.334 149 Y C -0.055 175.737 175.900 -0.180 0.000 1.055 149 Y CA -0.762 57.350 58.100 0.020 0.000 1.143 149 Y CB 1.056 39.590 38.460 0.123 0.000 1.193 149 Y HN 0.425 nan 8.280 nan 0.000 0.477 150 I N 3.890 124.435 120.570 -0.043 0.000 2.390 150 I HA 0.290 4.461 4.170 0.001 0.000 0.283 150 I C -0.905 175.093 176.117 -0.199 0.000 1.016 150 I CA -0.445 60.645 61.300 -0.350 0.000 1.151 150 I CB 0.746 38.606 38.000 -0.234 0.000 1.293 150 I HN 0.546 nan 8.210 nan 0.000 0.458 151 N N 4.871 123.423 118.700 -0.245 0.000 2.455 151 N HA 0.168 4.908 4.740 0.001 0.000 0.280 151 N C -0.165 175.221 175.510 -0.208 0.000 1.055 151 N CA -0.681 52.314 53.050 -0.092 0.000 0.961 151 N CB 0.695 39.221 38.487 0.065 0.000 1.121 151 N HN 0.530 nan 8.380 nan 0.000 0.476 152 N N 1.846 120.480 118.700 -0.110 0.000 2.475 152 N HA -0.050 4.691 4.740 0.001 0.000 0.267 152 N C 0.473 175.980 175.510 -0.004 0.000 1.169 152 N CA 0.004 52.996 53.050 -0.095 0.000 0.947 152 N CB 0.502 38.946 38.487 -0.072 0.000 1.061 152 N HN 0.653 nan 8.380 nan 0.000 0.466 153 W N 2.514 123.832 121.300 0.029 0.000 2.304 153 W HA -0.273 4.388 4.660 0.001 0.000 0.315 153 W C 2.263 178.780 176.519 -0.004 0.000 1.233 153 W CA 1.168 58.525 57.345 0.021 0.000 1.261 153 W CB -0.028 29.442 29.460 0.016 0.000 1.150 153 W HN 0.694 nan 8.180 nan 0.000 0.494 154 E N 0.156 120.497 120.200 0.236 0.000 2.031 154 E HA -0.243 4.108 4.350 0.001 0.000 0.193 154 E C 2.088 178.756 176.600 0.113 0.000 0.994 154 E CA 1.781 58.261 56.400 0.133 0.000 0.800 154 E CB -0.584 29.165 29.700 0.082 0.000 0.752 154 E HN 0.131 nan 8.360 nan 0.000 0.447 155 Q N -0.038 119.828 119.800 0.109 0.000 2.170 155 Q HA -0.073 4.268 4.340 0.001 0.000 0.203 155 Q C 2.107 178.262 176.000 0.259 0.000 0.976 155 Q CA 1.381 57.267 55.803 0.139 0.000 0.858 155 Q CB -0.537 28.249 28.738 0.080 0.000 0.907 155 Q HN 0.429 nan 8.270 nan 0.000 0.433 156 A N 1.200 124.130 122.820 0.185 0.000 2.172 156 A HA -0.144 4.177 4.320 0.001 0.000 0.216 156 A C 1.922 179.479 177.584 -0.044 0.000 1.154 156 A CA 0.911 52.971 52.037 0.039 0.000 0.701 156 A CB -0.259 18.705 19.000 -0.059 0.000 0.789 156 A HN 0.240 nan 8.150 nan 0.000 0.465 157 K N -0.320 120.101 120.400 0.035 0.000 2.283 157 K HA 0.008 4.328 4.320 0.001 0.000 0.202 157 K C 1.918 178.510 176.600 -0.014 0.000 1.048 157 K CA 0.849 57.133 56.287 -0.004 0.000 0.948 157 K CB -0.166 32.346 32.500 0.020 0.000 0.742 157 K HN 0.458 nan 8.250 nan 0.000 0.458 158 A N 1.078 123.922 122.820 0.040 0.000 2.119 158 A HA 0.055 4.376 4.320 0.001 0.000 0.216 158 A C 0.824 178.396 177.584 -0.020 0.000 1.152 158 A CA 0.132 52.206 52.037 0.062 0.000 0.708 158 A CB -0.225 18.886 19.000 0.184 0.000 0.805 158 A HN 0.118 nan 8.150 nan 0.000 0.460 159 L N 1.015 122.124 121.223 -0.191 0.000 2.490 159 L HA 0.091 4.431 4.340 0.001 0.000 0.274 159 L C 0.859 177.608 176.870 -0.202 0.000 1.201 159 L CA -0.166 54.471 54.840 -0.338 0.000 0.869 159 L CB 0.764 42.517 42.059 -0.511 0.000 1.123 159 L HN 0.247 nan 8.230 nan 0.000 0.484 160 S N 3.133 118.730 115.700 -0.172 0.000 2.475 160 S HA 0.494 4.964 4.470 0.001 0.000 0.281 160 S C -0.503 174.019 174.600 -0.131 0.000 1.198 160 S CA -0.772 57.358 58.200 -0.117 0.000 1.063 160 S CB 0.937 64.087 63.200 -0.083 0.000 0.972 160 S HN 0.303 nan 8.310 nan 0.000 0.486 161 V N 5.543 125.396 119.914 -0.102 0.000 2.384 161 V HA 0.516 4.637 4.120 0.001 0.000 0.287 161 V C -0.290 175.774 176.094 -0.049 0.000 1.020 161 V CA -0.614 61.637 62.300 -0.081 0.000 0.850 161 V CB 1.143 32.921 31.823 -0.075 0.000 0.987 161 V HN 0.936 nan 8.190 nan 0.000 0.436 162 E N 3.155 123.332 120.200 -0.038 0.000 2.299 162 E HA 0.636 4.987 4.350 0.001 0.000 0.265 162 E C -1.121 175.479 176.600 -0.001 0.000 0.911 162 E CA -0.978 55.409 56.400 -0.022 0.000 0.789 162 E CB 2.670 32.354 29.700 -0.027 0.000 1.246 162 E HN 0.504 nan 8.360 nan 0.000 0.427 163 L N 1.851 123.070 121.223 -0.006 0.000 2.312 163 L HA 0.225 4.566 4.340 0.001 0.000 0.281 163 L C 0.670 177.533 176.870 -0.012 0.000 1.070 163 L CA 0.356 55.186 54.840 -0.016 0.000 0.805 163 L CB 0.796 42.832 42.059 -0.039 0.000 1.174 163 L HN 0.551 nan 8.230 nan 0.000 0.434 164 E N 3.959 124.143 120.200 -0.028 0.000 2.094 164 E HA 0.313 4.663 4.350 0.001 0.000 0.193 164 E C -0.263 176.248 176.600 -0.148 0.000 0.950 164 E CA 0.657 57.041 56.400 -0.027 0.000 0.842 164 E CB 0.532 30.239 29.700 0.011 0.000 0.816 164 E HN 0.638 nan 8.360 nan 0.000 0.465 165 I N 0.153 120.530 120.570 -0.321 0.000 2.908 165 I HA 0.246 4.417 4.170 0.001 0.000 0.300 165 I C -1.850 173.879 176.117 -0.647 0.000 1.385 165 I CA -0.597 60.405 61.300 -0.496 0.000 1.004 165 I CB 2.222 39.754 38.000 -0.780 0.000 1.309 165 I HN -0.167 nan 8.210 nan 0.000 0.449 166 N N 5.413 123.795 118.700 -0.530 0.000 2.483 166 N HA 0.307 5.047 4.740 0.001 0.000 0.267 166 N C -0.178 175.090 175.510 -0.403 0.000 0.998 166 N CA -0.357 52.433 53.050 -0.432 0.000 0.918 166 N CB 1.072 39.441 38.487 -0.197 0.000 1.215 166 N HN 0.503 nan 8.380 nan 0.000 0.500 167 F N 1.689 121.578 119.950 -0.102 0.000 2.325 167 F HA 0.082 4.609 4.527 0.000 0.000 0.299 167 F C 2.111 177.883 175.800 -0.047 0.000 1.090 167 F CA 0.582 58.531 58.000 -0.084 0.000 1.392 167 F CB 0.075 39.017 39.000 -0.097 0.000 1.053 167 F HN 0.514 nan 8.300 nan 0.000 0.521 168 E N -0.423 119.826 120.200 0.083 0.000 2.152 168 E HA -0.124 4.226 4.350 0.001 0.000 0.192 168 E C 2.021 178.634 176.600 0.023 0.000 0.983 168 E CA 1.415 57.844 56.400 0.049 0.000 0.818 168 E CB -0.244 29.470 29.700 0.023 0.000 0.758 168 E HN 0.274 nan 8.360 nan 0.000 0.467 169 T N 0.786 115.336 114.554 -0.006 0.000 2.915 169 T HA -0.057 4.293 4.350 0.001 0.000 0.269 169 T C 1.557 176.264 174.700 0.011 0.000 1.071 169 T CA 0.559 62.653 62.100 -0.009 0.000 1.132 169 T CB 0.051 68.898 68.868 -0.035 0.000 0.878 169 T HN -0.019 nan 8.240 nan 0.000 0.479 170 R N 0.828 121.347 120.500 0.031 0.000 2.285 170 R HA 0.098 4.438 4.340 0.001 0.000 0.213 170 R C 1.847 178.181 176.300 0.057 0.000 1.068 170 R CA 0.373 56.506 56.100 0.056 0.000 1.004 170 R CB -1.268 29.092 30.300 0.099 0.000 0.873 170 R HN 0.497 nan 8.270 nan 0.000 0.467 171 G N 1.937 110.766 108.800 0.048 0.000 2.379 171 G HA2 -0.353 3.607 3.960 0.001 0.000 0.297 171 G HA3 -0.353 3.607 3.960 0.001 0.000 0.297 171 G C -0.180 174.749 174.900 0.048 0.000 1.004 171 G CA 0.860 45.984 45.100 0.041 0.000 0.921 171 G HN 0.334 nan 8.290 nan 0.000 0.511 172 K N -0.858 119.579 120.400 0.061 0.000 2.106 172 K HA 0.604 4.924 4.320 0.001 0.000 0.246 172 K C 0.937 177.567 176.600 0.049 0.000 0.987 172 K CA -1.032 55.293 56.287 0.064 0.000 0.904 172 K CB 0.933 33.485 32.500 0.087 0.000 1.071 172 K HN 0.205 nan 8.250 nan 0.000 0.453 173 R N 0.085 120.613 120.500 0.047 0.000 2.707 173 R HA 0.193 4.533 4.340 0.001 0.000 0.270 173 R C 1.009 177.312 176.300 0.006 0.000 1.083 173 R CA 0.892 57.009 56.100 0.028 0.000 1.182 173 R CB -0.052 30.267 30.300 0.032 0.000 1.084 173 R HN 0.863 nan 8.270 nan 0.000 0.528 174 G N 0.917 109.710 108.800 -0.011 0.000 2.684 174 G HA2 -0.394 3.567 3.960 0.001 0.000 0.342 174 G HA3 -0.394 3.567 3.960 0.001 0.000 0.342 174 G C 0.064 174.943 174.900 -0.034 0.000 1.316 174 G CA 0.751 45.830 45.100 -0.034 0.000 0.994 174 G HN 0.645 nan 8.290 nan 0.000 0.541 175 Q N 0.569 120.341 119.800 -0.046 0.000 2.201 175 Q HA 0.212 4.552 4.340 0.001 0.000 0.236 175 Q C 1.132 177.112 176.000 -0.035 0.000 0.857 175 Q CA 0.032 55.801 55.803 -0.057 0.000 1.025 175 Q CB 0.478 29.203 28.738 -0.022 0.000 1.124 175 Q HN 0.551 nan 8.270 nan 0.000 0.473 176 D N 1.661 122.048 120.400 -0.022 0.000 2.116 176 D HA -0.210 4.430 4.640 0.001 0.000 0.193 176 D C 1.841 178.184 176.300 0.072 0.000 0.998 176 D CA 1.663 55.682 54.000 0.032 0.000 0.836 176 D CB -0.007 40.845 40.800 0.088 0.000 0.951 176 D HN 0.370 nan 8.370 nan 0.000 0.449 177 A N 0.556 123.406 122.820 0.050 0.000 1.908 177 A HA -0.194 4.126 4.320 0.001 0.000 0.218 177 A C 2.177 179.740 177.584 -0.035 0.000 1.181 177 A CA 1.813 53.919 52.037 0.115 0.000 0.627 177 A CB -0.641 18.490 19.000 0.218 0.000 0.818 177 A HN 0.274 nan 8.150 nan 0.000 0.445 178 M N -1.980 117.324 119.600 -0.493 0.000 2.077 178 M HA -0.149 4.331 4.480 0.001 0.000 0.261 178 M C 2.011 178.046 176.300 -0.441 0.000 1.070 178 M CA 1.875 56.563 55.300 -1.020 0.000 1.125 178 M CB -0.238 31.666 32.600 -1.161 0.000 1.339 178 M HN 0.446 nan 8.290 nan 0.000 0.409 179 Y N 0.970 121.179 120.300 -0.153 0.000 2.293 179 Y HA -0.137 4.413 4.550 0.001 0.000 0.291 179 Y C 2.247 178.183 175.900 0.060 0.000 1.137 179 Y CA 1.499 59.569 58.100 -0.049 0.000 1.202 179 Y CB -0.468 37.933 38.460 -0.098 0.000 0.990 179 Y HN 0.393 nan 8.280 nan 0.000 0.537 180 E N -1.559 118.786 120.200 0.241 0.000 2.274 180 E HA -0.215 4.135 4.350 0.001 0.000 0.194 180 E C 1.545 178.281 176.600 0.227 0.000 0.996 180 E CA 0.903 57.450 56.400 0.244 0.000 0.840 180 E CB -0.285 29.565 29.700 0.251 0.000 0.772 180 E HN 0.568 nan 8.360 nan 0.000 0.491 181 Y N 1.083 121.463 120.300 0.132 0.000 2.243 181 Y HA -0.093 4.458 4.550 0.001 0.000 0.293 181 Y C 2.059 178.080 175.900 0.201 0.000 1.124 181 Y CA 1.382 59.613 58.100 0.218 0.000 1.159 181 Y CB -0.018 38.662 38.460 0.366 0.000 1.008 181 Y HN -0.104 nan 8.280 nan 0.000 0.527 182 M N -0.107 119.546 119.600 0.088 0.000 2.229 182 M HA -0.097 4.384 4.480 0.001 0.000 0.264 182 M C 2.309 178.388 176.300 -0.369 0.000 1.063 182 M CA 1.452 56.660 55.300 -0.153 0.000 1.114 182 M CB -0.399 32.205 32.600 0.006 0.000 1.387 182 M HN 0.380 nan 8.290 nan 0.000 0.420 183 A N -0.104 122.637 122.820 -0.132 0.000 2.172 183 A HA -0.125 4.196 4.320 0.001 0.000 0.216 183 A C 2.033 179.486 177.584 -0.219 0.000 1.154 183 A CA 1.032 53.001 52.037 -0.114 0.000 0.701 183 A CB -0.376 18.642 19.000 0.030 0.000 0.789 183 A HN 0.411 nan 8.150 nan 0.000 0.465 184 Q N -0.392 119.220 119.800 -0.313 0.000 2.291 184 Q HA -0.054 4.286 4.340 0.001 0.000 0.205 184 Q C 2.317 178.058 176.000 -0.433 0.000 0.970 184 Q CA 1.203 56.843 55.803 -0.273 0.000 0.876 184 Q CB -0.826 27.827 28.738 -0.142 0.000 0.935 184 Q HN 0.678 nan 8.270 nan 0.000 0.455 185 A N 0.880 123.166 122.820 -0.889 0.000 1.927 185 A HA -0.219 4.102 4.320 0.001 0.000 0.220 185 A C 2.046 179.445 177.584 -0.308 0.000 1.185 185 A CA 1.825 53.395 52.037 -0.779 0.000 0.639 185 A CB -0.796 17.702 19.000 -0.836 0.000 0.820 185 A HN 0.589 nan 8.150 nan 0.000 0.451 186 c N -3.498 114.959 118.600 -0.238 0.000 2.563 186 c HA 0.716 5.287 4.570 0.001 0.000 0.307 186 c C 1.016 175.043 174.090 -0.105 0.000 1.371 186 c CA -0.894 55.351 56.329 -0.139 0.000 1.772 186 c CB -1.844 40.596 42.510 -0.116 0.000 2.283 186 c HN 1.997 nan 8.230 nan 0.000 0.570 201 c N 1.486 120.038 118.600 -0.080 0.000 2.811 201 c HA 0.702 5.272 4.570 0.001 0.000 0.352 201 c C -1.699 172.336 174.090 -0.092 0.000 1.098 201 c CA -0.439 55.842 56.329 -0.080 0.000 1.295 201 c CB -0.317 42.147 42.510 -0.077 0.000 1.758 201 c HN 0.717 nan 8.230 nan 0.000 0.488 202 I N 5.451 125.965 120.570 -0.094 0.000 2.306 202 I HA 0.346 4.516 4.170 0.001 0.000 0.288 202 I C 0.277 176.356 176.117 -0.064 0.000 1.036 202 I CA 0.451 61.670 61.300 -0.134 0.000 1.221 202 I CB 0.464 38.320 38.000 -0.241 0.000 1.385 202 I HN 0.641 nan 8.210 nan 0.000 0.472 203 N N 6.852 125.512 118.700 -0.067 0.000 2.851 203 N HA 0.323 5.063 4.740 0.001 0.000 0.248 203 N C -1.234 174.243 175.510 -0.056 0.000 1.221 203 N CA -0.597 52.437 53.050 -0.026 0.000 0.847 203 N CB 0.678 39.145 38.487 -0.034 0.000 1.150 203 N HN 0.284 nan 8.380 nan 0.000 0.507 204 L N 1.400 122.586 121.223 -0.062 0.000 2.343 204 L HA 0.339 4.679 4.340 0.001 0.000 0.275 204 L C 0.227 176.972 176.870 -0.208 0.000 1.056 204 L CA -0.320 54.383 54.840 -0.228 0.000 0.804 204 L CB 1.308 43.089 42.059 -0.464 0.000 1.203 204 L HN 0.393 nan 8.230 nan 0.000 0.440 205 D N 1.288 121.540 120.400 -0.246 0.000 2.456 205 D HA 0.035 4.676 4.640 0.001 0.000 0.219 205 D C 0.462 176.645 176.300 -0.195 0.000 1.126 205 D CA -0.231 53.699 54.000 -0.116 0.000 0.890 205 D CB 0.382 41.138 40.800 -0.074 0.000 1.025 205 D HN 0.399 nan 8.370 nan 0.000 0.511 206 W N 2.276 123.581 121.300 0.007 0.000 2.465 206 W HA -0.065 4.596 4.660 0.001 0.000 0.268 206 W C 1.825 178.332 176.519 -0.019 0.000 1.242 206 W CA -0.036 57.302 57.345 -0.012 0.000 1.248 206 W CB 0.301 29.759 29.460 -0.003 0.000 1.118 206 W HN 0.389 nan 8.180 nan 0.000 0.587 207 D N -0.282 120.215 120.400 0.162 0.000 2.097 207 D HA -0.146 4.494 4.640 0.001 0.000 0.197 207 D C 2.292 178.613 176.300 0.036 0.000 0.984 207 D CA 1.373 55.432 54.000 0.097 0.000 0.826 207 D CB -0.520 40.325 40.800 0.074 0.000 0.973 207 D HN -0.026 nan 8.370 nan 0.000 0.460 208 V N 1.429 121.337 119.914 -0.012 0.000 2.343 208 V HA -0.220 3.901 4.120 0.001 0.000 0.247 208 V C 2.527 178.573 176.094 -0.080 0.000 1.051 208 V CA 1.135 63.404 62.300 -0.052 0.000 1.036 208 V CB -0.295 31.478 31.823 -0.082 0.000 0.654 208 V HN 0.191 nan 8.190 nan 0.000 0.451 209 I N -0.632 119.857 120.570 -0.135 0.000 2.252 209 I HA -0.227 3.944 4.170 0.001 0.000 0.245 209 I C 2.717 178.800 176.117 -0.056 0.000 1.102 209 I CA 1.487 62.681 61.300 -0.176 0.000 1.385 209 I CB -0.425 37.323 38.000 -0.421 0.000 1.064 209 I HN 0.203 nan 8.210 nan 0.000 0.414 210 R N 0.677 121.199 120.500 0.037 0.000 2.081 210 R HA -0.153 4.188 4.340 0.001 0.000 0.235 210 R C 1.870 178.181 176.300 0.018 0.000 1.131 210 R CA 1.532 57.665 56.100 0.056 0.000 0.960 210 R CB -0.275 30.083 30.300 0.097 0.000 0.856 210 R HN 0.350 nan 8.270 nan 0.000 0.436 211 D N 0.362 120.768 120.400 0.010 0.000 2.144 211 D HA -0.108 4.533 4.640 0.001 0.000 0.200 211 D C 1.580 177.870 176.300 -0.017 0.000 0.978 211 D CA 1.172 55.173 54.000 0.002 0.000 0.833 211 D CB 0.018 40.819 40.800 0.003 0.000 0.961 211 D HN 0.178 nan 8.370 nan 0.000 0.470 212 K N 0.058 120.436 120.400 -0.037 0.000 2.103 212 K HA -0.029 4.292 4.320 0.001 0.000 0.204 212 K C 2.097 178.665 176.600 -0.052 0.000 1.052 212 K CA 0.914 57.171 56.287 -0.050 0.000 0.945 212 K CB -0.005 32.451 32.500 -0.073 0.000 0.722 212 K HN 0.023 nan 8.250 nan 0.000 0.443 213 T N 1.550 116.074 114.554 -0.051 0.000 2.684 213 T HA -0.119 4.231 4.350 0.001 0.000 0.267 213 T C 1.678 176.352 174.700 -0.043 0.000 1.036 213 T CA 1.196 63.266 62.100 -0.050 0.000 1.148 213 T CB -0.003 68.838 68.868 -0.045 0.000 0.863 213 T HN 0.086 nan 8.240 nan 0.000 0.436 214 K N 1.092 121.475 120.400 -0.028 0.000 2.026 214 K HA -0.027 4.294 4.320 0.001 0.000 0.208 214 K C 2.569 179.155 176.600 -0.024 0.000 1.048 214 K CA 1.341 57.616 56.287 -0.021 0.000 0.929 214 K CB -1.310 31.196 32.500 0.010 0.000 0.713 214 K HN 0.335 nan 8.250 nan 0.000 0.439 215 T N 1.942 116.482 114.554 -0.023 0.000 2.665 215 T HA -0.155 4.196 4.350 0.001 0.000 0.268 215 T C 1.933 176.604 174.700 -0.047 0.000 1.035 215 T CA 1.698 63.784 62.100 -0.025 0.000 1.151 215 T CB -0.099 68.756 68.868 -0.021 0.000 0.862 215 T HN 0.292 nan 8.240 nan 0.000 0.438 216 K N 0.332 120.692 120.400 -0.066 0.000 2.097 216 K HA 0.092 4.413 4.320 0.001 0.000 0.205 216 K C 2.241 178.757 176.600 -0.140 0.000 1.050 216 K CA 0.922 57.142 56.287 -0.112 0.000 0.938 216 K CB -0.242 32.195 32.500 -0.106 0.000 0.718 216 K HN 0.335 nan 8.250 nan 0.000 0.442 217 I N 1.047 121.563 120.570 -0.090 0.000 2.252 217 I HA -0.271 3.899 4.170 0.001 0.000 0.245 217 I C 2.616 178.691 176.117 -0.069 0.000 1.102 217 I CA 1.211 62.466 61.300 -0.074 0.000 1.385 217 I CB -0.212 37.755 38.000 -0.056 0.000 1.064 217 I HN 0.287 nan 8.210 nan 0.000 0.414 218 E N 1.130 121.299 120.200 -0.052 0.000 2.023 218 E HA -0.236 4.115 4.350 0.001 0.000 0.196 218 E C 2.216 178.795 176.600 -0.035 0.000 1.003 218 E CA 2.165 58.550 56.400 -0.026 0.000 0.809 218 E CB 0.034 29.728 29.700 -0.010 0.000 0.755 218 E HN 0.366 nan 8.360 nan 0.000 0.449 219 S N 0.770 116.427 115.700 -0.071 0.000 2.383 219 S HA -0.152 4.319 4.470 0.001 0.000 0.229 219 S C 2.016 176.494 174.600 -0.204 0.000 1.030 219 S CA 1.174 59.326 58.200 -0.080 0.000 1.002 219 S CB -0.293 62.857 63.200 -0.083 0.000 0.829 219 S HN 0.259 nan 8.310 nan 0.000 0.467 220 L N 1.113 122.126 121.223 -0.351 0.000 2.027 220 L HA -0.109 4.232 4.340 0.001 0.000 0.206 220 L C 2.493 179.338 176.870 -0.041 0.000 1.074 220 L CA 1.276 55.904 54.840 -0.354 0.000 0.745 220 L CB -0.454 41.421 42.059 -0.307 0.000 0.898 220 L HN 0.227 nan 8.230 nan 0.000 0.433 221 K N -0.095 120.309 120.400 0.006 0.000 2.063 221 K HA -0.111 4.210 4.320 0.001 0.000 0.208 221 K C 0.445 177.101 176.600 0.094 0.000 1.048 221 K CA 0.877 57.207 56.287 0.072 0.000 0.928 221 K CB -0.016 32.512 32.500 0.048 0.000 0.713 221 K HN 0.201 nan 8.250 nan 0.000 0.442 222 E N 1.417 121.669 120.200 0.087 0.000 2.069 222 E HA 0.078 4.428 4.350 0.001 0.000 0.254 222 E C -1.160 175.553 176.600 0.189 0.000 1.088 222 E CA 0.018 56.480 56.400 0.104 0.000 1.017 222 E CB 0.285 30.032 29.700 0.078 0.000 1.226 222 E HN 0.197 nan 8.360 nan 0.000 0.458 223 H N -0.768 118.335 119.070 0.054 0.000 3.149 223 H HA 0.272 4.828 4.556 0.001 0.000 0.334 223 H C 1.161 176.518 175.328 0.049 0.000 1.000 223 H CA -0.005 56.088 56.048 0.075 0.000 1.415 223 H CB 1.042 30.882 29.762 0.130 0.000 1.819 223 H HN 0.326 nan 8.280 nan 0.000 0.486 224 G N 4.594 113.180 108.800 -0.357 0.000 2.855 224 G HA2 -0.331 3.629 3.960 0.001 0.000 0.227 224 G HA3 -0.331 3.629 3.960 0.001 0.000 0.227 224 G C -0.911 173.852 174.900 -0.228 0.000 1.245 224 G CA 1.234 46.163 45.100 -0.285 0.000 0.781 224 G HN 0.590 nan 8.290 nan 0.000 0.666 225 P HA -0.024 nan 4.420 nan 0.000 0.216 225 P C 2.015 179.298 177.300 -0.028 0.000 1.150 225 P CA 0.942 63.972 63.100 -0.117 0.000 0.837 225 P CB -0.083 31.565 31.700 -0.087 0.000 0.786 226 I N -0.526 120.073 120.570 0.048 0.000 2.163 226 I HA -0.242 3.929 4.170 0.001 0.000 0.240 226 I C 2.175 178.361 176.117 0.115 0.000 1.081 226 I CA 1.580 62.897 61.300 0.029 0.000 1.353 226 I CB -0.551 37.497 38.000 0.080 0.000 1.054 226 I HN -0.068 nan 8.210 nan 0.000 0.407 227 K N 0.819 121.284 120.400 0.108 0.000 2.103 227 K HA -0.184 4.137 4.320 0.001 0.000 0.207 227 K C 1.776 178.438 176.600 0.102 0.000 1.048 227 K CA 1.802 58.157 56.287 0.114 0.000 0.930 227 K CB -0.417 32.125 32.500 0.070 0.000 0.716 227 K HN 0.412 nan 8.250 nan 0.000 0.444 228 N N 0.765 119.501 118.700 0.060 0.000 2.120 228 N HA -0.174 4.566 4.740 0.001 0.000 0.188 228 N C 1.773 177.350 175.510 0.110 0.000 1.024 228 N CA 0.960 54.045 53.050 0.058 0.000 0.852 228 N CB -0.004 38.494 38.487 0.018 0.000 1.003 228 N HN -0.008 nan 8.380 nan 0.000 0.424 229 K N 1.152 121.632 120.400 0.132 0.000 2.097 229 K HA 0.015 4.335 4.320 0.001 0.000 0.206 229 K C 1.768 178.617 176.600 0.415 0.000 1.049 229 K CA 1.233 57.654 56.287 0.223 0.000 0.933 229 K CB -0.050 32.518 32.500 0.112 0.000 0.717 229 K HN 0.163 nan 8.250 nan 0.000 0.442 230 M N -0.457 119.384 119.600 0.403 0.000 2.117 230 M HA -0.152 4.329 4.480 0.001 0.000 0.262 230 M C 2.154 178.568 176.300 0.190 0.000 1.065 230 M CA 1.533 57.064 55.300 0.385 0.000 1.114 230 M CB -0.339 32.443 32.600 0.304 0.000 1.361 230 M HN 0.020 nan 8.290 nan 0.000 0.408 231 S N 0.640 116.422 115.700 0.137 0.000 2.392 231 S HA -0.188 4.282 4.470 0.001 0.000 0.232 231 S C 1.420 176.044 174.600 0.040 0.000 1.041 231 S CA 1.531 59.773 58.200 0.069 0.000 1.026 231 S CB -0.448 62.788 63.200 0.060 0.000 0.845 231 S HN 0.530 nan 8.310 nan 0.000 0.465 232 E N 0.971 121.219 120.200 0.079 0.000 2.512 232 E HA 0.119 4.469 4.350 0.001 0.000 0.195 232 E C 0.299 176.835 176.600 -0.107 0.000 1.083 232 E CA -0.226 56.200 56.400 0.043 0.000 0.873 232 E CB 0.142 29.920 29.700 0.129 0.000 0.897 232 E HN 0.146 nan 8.360 nan 0.000 0.514 233 S N 1.520 117.079 115.700 -0.234 0.000 2.531 233 S HA 0.062 4.532 4.470 0.001 0.000 0.279 233 S C -1.630 172.756 174.600 -0.356 0.000 1.305 233 S CA -1.512 56.306 58.200 -0.636 0.000 1.058 233 S CB 0.745 63.642 63.200 -0.505 0.000 0.899 233 S HN -0.099 nan 8.310 nan 0.000 0.493 234 P HA -0.056 nan 4.420 nan 0.000 0.221 234 P C 0.455 177.663 177.300 -0.153 0.000 1.145 234 P CA 0.719 63.706 63.100 -0.189 0.000 0.795 234 P CB -0.168 31.436 31.700 -0.161 0.000 0.775 235 N N -1.124 117.462 118.700 -0.190 0.000 2.696 235 N HA -0.213 4.528 4.740 0.001 0.000 0.249 235 N C -0.415 175.043 175.510 -0.088 0.000 1.090 235 N CA 1.349 54.322 53.050 -0.129 0.000 0.716 235 N CB -1.054 37.374 38.487 -0.097 0.000 1.020 235 N HN 0.396 nan 8.380 nan 0.000 0.548 236 K N -3.799 116.549 120.400 -0.088 0.000 2.555 236 K HA 0.448 4.768 4.320 0.001 0.000 0.279 236 K C -0.960 175.605 176.600 -0.059 0.000 0.986 236 K CA -0.920 55.330 56.287 -0.062 0.000 0.880 236 K CB 0.462 32.931 32.500 -0.052 0.000 1.474 236 K HN -0.152 nan 8.250 nan 0.000 0.433 237 T N 1.459 115.985 114.554 -0.046 0.000 2.758 237 T HA 0.129 4.480 4.350 0.001 0.000 0.281 237 T C -0.211 174.467 174.700 -0.036 0.000 0.963 237 T CA -0.267 61.809 62.100 -0.040 0.000 1.201 237 T CB 0.151 68.999 68.868 -0.033 0.000 0.906 237 T HN 0.376 nan 8.240 nan 0.000 0.528 238 V N 3.581 123.475 119.914 -0.034 0.000 3.166 238 V HA 0.700 4.820 4.120 0.001 0.000 0.317 238 V C 0.352 176.438 176.094 -0.014 0.000 1.136 238 V CA -0.828 61.457 62.300 -0.025 0.000 1.035 238 V CB 2.346 34.151 31.823 -0.031 0.000 1.110 238 V HN 1.017 nan 8.190 nan 0.000 0.450 239 S N 0.975 116.671 115.700 -0.006 0.000 2.589 239 S HA 0.127 4.598 4.470 0.001 0.000 0.265 239 S C 1.020 175.623 174.600 0.005 0.000 1.342 239 S CA 0.715 58.914 58.200 -0.001 0.000 1.005 239 S CB 0.684 63.886 63.200 0.003 0.000 0.909 239 S HN 0.899 nan 8.310 nan 0.000 0.555 240 E N 0.348 120.550 120.200 0.003 0.000 2.077 240 E HA -0.225 4.126 4.350 0.001 0.000 0.193 240 E C 1.705 178.318 176.600 0.021 0.000 0.989 240 E CA 1.343 57.748 56.400 0.007 0.000 0.800 240 E CB -0.175 29.526 29.700 0.002 0.000 0.746 240 E HN 0.784 nan 8.360 nan 0.000 0.452 241 E N 0.576 120.789 120.200 0.020 0.000 2.204 241 E HA -0.152 4.198 4.350 0.001 0.000 0.194 241 E C 1.738 178.363 176.600 0.041 0.000 0.989 241 E CA 0.891 57.307 56.400 0.028 0.000 0.824 241 E CB 0.055 29.768 29.700 0.022 0.000 0.756 241 E HN 0.002 nan 8.360 nan 0.000 0.477 242 K N -0.262 120.162 120.400 0.040 0.000 2.137 242 K HA 0.129 4.450 4.320 0.001 0.000 0.202 242 K C 1.836 178.490 176.600 0.090 0.000 1.052 242 K CA 0.907 57.228 56.287 0.057 0.000 0.961 242 K CB -0.215 32.307 32.500 0.036 0.000 0.741 242 K HN 0.136 nan 8.250 nan 0.000 0.452 243 A N 1.947 124.810 122.820 0.072 0.000 1.851 243 A HA -0.198 4.123 4.320 0.001 0.000 0.216 243 A C 2.091 179.751 177.584 0.125 0.000 1.195 243 A CA 1.945 54.040 52.037 0.097 0.000 0.622 243 A CB -0.448 18.580 19.000 0.048 0.000 0.831 243 A HN 0.336 nan 8.150 nan 0.000 0.444 244 K N -0.879 119.571 120.400 0.083 0.000 2.103 244 K HA -0.185 4.135 4.320 0.001 0.000 0.207 244 K C 2.380 179.031 176.600 0.085 0.000 1.048 244 K CA 1.390 57.723 56.287 0.077 0.000 0.930 244 K CB -0.191 32.344 32.500 0.057 0.000 0.716 244 K HN 0.439 nan 8.250 nan 0.000 0.444 245 Q N 0.025 119.881 119.800 0.093 0.000 2.061 245 Q HA -0.202 4.138 4.340 0.001 0.000 0.204 245 Q C 2.057 178.130 176.000 0.122 0.000 0.984 245 Q CA 1.643 57.503 55.803 0.095 0.000 0.846 245 Q CB -0.303 28.491 28.738 0.093 0.000 0.902 245 Q HN 0.420 nan 8.270 nan 0.000 0.421 246 Y N 0.896 121.233 120.300 0.063 0.000 2.200 246 Y HA -0.160 4.390 4.550 0.001 0.000 0.290 246 Y C 2.068 178.050 175.900 0.137 0.000 1.137 246 Y CA 1.232 59.383 58.100 0.085 0.000 1.163 246 Y CB -0.434 38.059 38.460 0.055 0.000 0.988 246 Y HN 0.022 nan 8.280 nan 0.000 0.518 247 L N 0.093 121.292 121.223 -0.040 0.000 2.131 247 L HA -0.214 4.126 4.340 0.001 0.000 0.210 247 L C 2.321 179.214 176.870 0.040 0.000 1.092 247 L CA 1.733 56.547 54.840 -0.042 0.000 0.759 247 L CB -0.515 41.586 42.059 0.070 0.000 0.903 247 L HN 0.307 nan 8.230 nan 0.000 0.435 248 E N -0.061 120.160 120.200 0.035 0.000 2.106 248 E HA -0.204 4.146 4.350 0.001 0.000 0.192 248 E C 2.007 178.641 176.600 0.056 0.000 0.984 248 E CA 1.075 57.505 56.400 0.051 0.000 0.806 248 E CB 0.045 29.764 29.700 0.031 0.000 0.750 248 E HN 0.584 nan 8.360 nan 0.000 0.458 249 E N 0.280 120.476 120.200 -0.006 0.000 2.076 249 E HA -0.137 4.213 4.350 0.001 0.000 0.190 249 E C 1.792 178.347 176.600 -0.076 0.000 0.979 249 E CA 0.546 56.930 56.400 -0.026 0.000 0.807 249 E CB -0.171 29.516 29.700 -0.022 0.000 0.761 249 E HN 0.154 nan 8.360 nan 0.000 0.454 250 F N 2.050 121.810 119.950 -0.316 0.000 2.095 250 F HA -0.288 4.239 4.527 0.001 0.000 0.298 250 F C 2.494 178.221 175.800 -0.122 0.000 1.104 250 F CA 1.953 59.775 58.000 -0.297 0.000 1.232 250 F CB -0.210 38.494 39.000 -0.494 0.000 0.987 250 F HN 0.131 nan 8.300 nan 0.000 0.475 251 H N 0.661 119.717 119.070 -0.023 0.000 2.290 251 H HA -0.250 4.306 4.556 0.001 0.000 0.298 251 H C 2.271 177.501 175.328 -0.163 0.000 1.087 251 H CA 2.276 58.279 56.048 -0.076 0.000 1.291 251 H CB -0.778 28.973 29.762 -0.018 0.000 1.369 251 H HN 0.527 nan 8.280 nan 0.000 0.492 252 Q N 0.084 119.898 119.800 0.024 0.000 2.096 252 Q HA -0.132 4.208 4.340 0.001 0.000 0.204 252 Q C 2.014 177.929 176.000 -0.142 0.000 0.982 252 Q CA 2.410 58.201 55.803 -0.020 0.000 0.850 252 Q CB -0.091 28.672 28.738 0.042 0.000 0.901 252 Q HN 0.462 nan 8.270 nan 0.000 0.422 253 T N 0.830 115.271 114.554 -0.187 0.000 2.777 253 T HA -0.045 4.305 4.350 0.001 0.000 0.266 253 T C 1.852 176.402 174.700 -0.250 0.000 1.040 253 T CA 1.333 63.313 62.100 -0.201 0.000 1.141 253 T CB -0.346 68.377 68.868 -0.242 0.000 0.868 253 T HN 0.495 nan 8.240 nan 0.000 0.444 254 A N 0.925 123.498 122.820 -0.412 0.000 2.015 254 A HA 0.102 4.422 4.320 0.001 0.000 0.219 254 A C 2.074 179.486 177.584 -0.287 0.000 1.163 254 A CA 0.826 52.632 52.037 -0.386 0.000 0.646 254 A CB -0.622 18.078 19.000 -0.500 0.000 0.806 254 A HN 0.370 nan 8.150 nan 0.000 0.448 255 L N -0.047 120.975 121.223 -0.336 0.000 2.551 255 L HA -0.024 4.316 4.340 0.001 0.000 0.228 255 L C 1.887 178.666 176.870 -0.152 0.000 1.153 255 L CA 1.200 55.871 54.840 -0.281 0.000 0.851 255 L CB -0.331 41.519 42.059 -0.349 0.000 0.959 255 L HN 0.372 nan 8.230 nan 0.000 0.451 256 E N -1.656 118.473 120.200 -0.119 0.000 2.230 256 E HA -0.095 4.255 4.350 0.001 0.000 0.192 256 E C 0.581 177.133 176.600 -0.080 0.000 0.987 256 E CA 0.027 56.381 56.400 -0.076 0.000 0.841 256 E CB -0.298 29.373 29.700 -0.050 0.000 0.783 256 E HN 0.460 nan 8.360 nan 0.000 0.481 257 H N 2.335 121.297 119.070 -0.181 0.000 3.094 257 H HA -0.038 4.518 4.556 0.001 0.000 0.320 257 H C -1.593 173.623 175.328 -0.186 0.000 1.000 257 H CA -0.870 55.021 56.048 -0.262 0.000 1.413 257 H CB 1.212 30.736 29.762 -0.396 0.000 1.405 257 H HN -0.192 nan 8.280 nan 0.000 0.586 258 P HA -0.180 nan 4.420 nan 0.000 0.217 258 P C 1.165 178.440 177.300 -0.042 0.000 1.151 258 P CA 1.378 64.365 63.100 -0.189 0.000 0.849 258 P CB 0.283 31.832 31.700 -0.251 0.000 0.787 259 E N -0.854 119.429 120.200 0.139 0.000 2.204 259 E HA -0.069 4.281 4.350 0.001 0.000 0.194 259 E C 1.307 177.909 176.600 0.003 0.000 0.989 259 E CA 0.858 57.317 56.400 0.099 0.000 0.824 259 E CB -0.258 29.514 29.700 0.120 0.000 0.756 259 E HN 0.389 nan 8.360 nan 0.000 0.477 260 L N 1.281 122.500 121.223 -0.007 0.000 2.872 260 L HA 0.103 4.443 4.340 0.001 0.000 0.245 260 L C 1.937 178.760 176.870 -0.078 0.000 1.211 260 L CA -0.151 54.644 54.840 -0.075 0.000 1.013 260 L CB 0.029 42.016 42.059 -0.120 0.000 1.326 260 L HN 0.017 nan 8.230 nan 0.000 0.525 261 S N -0.531 115.132 115.700 -0.061 0.000 2.356 261 S HA -0.192 4.279 4.470 0.001 0.000 0.223 261 S C 1.644 176.213 174.600 -0.052 0.000 1.032 261 S CA 0.997 59.163 58.200 -0.057 0.000 1.005 261 S CB -0.098 63.071 63.200 -0.052 0.000 0.867 261 S HN 0.365 nan 8.310 nan 0.000 0.449 262 E N 1.409 121.575 120.200 -0.056 0.000 2.077 262 E HA -0.013 4.337 4.350 0.001 0.000 0.193 262 E C 1.963 178.527 176.600 -0.060 0.000 0.989 262 E CA 0.882 57.251 56.400 -0.053 0.000 0.800 262 E CB -0.542 29.121 29.700 -0.063 0.000 0.746 262 E HN 0.449 nan 8.360 nan 0.000 0.452 263 L N 1.043 122.211 121.223 -0.093 0.000 2.083 263 L HA -0.177 4.164 4.340 0.001 0.000 0.209 263 L C 2.069 178.913 176.870 -0.043 0.000 1.083 263 L CA 1.767 56.541 54.840 -0.110 0.000 0.752 263 L CB -0.185 41.787 42.059 -0.146 0.000 0.899 263 L HN -0.022 nan 8.230 nan 0.000 0.433 264 K N -1.624 118.748 120.400 -0.048 0.000 2.097 264 K HA -0.151 4.170 4.320 0.001 0.000 0.206 264 K C 1.810 178.422 176.600 0.020 0.000 1.049 264 K CA 1.801 58.075 56.287 -0.021 0.000 0.933 264 K CB -0.077 32.396 32.500 -0.044 0.000 0.717 264 K HN 0.373 nan 8.250 nan 0.000 0.442 265 T N 0.565 115.127 114.554 0.013 0.000 2.732 265 T HA -0.100 4.250 4.350 0.001 0.000 0.261 265 T C 1.786 176.525 174.700 0.065 0.000 1.040 265 T CA 1.497 63.615 62.100 0.030 0.000 1.145 265 T CB -0.166 68.710 68.868 0.014 0.000 0.866 265 T HN 0.262 nan 8.240 nan 0.000 0.427 266 V N 1.717 121.675 119.914 0.072 0.000 2.720 266 V HA -0.067 4.053 4.120 0.001 0.000 0.256 266 V C 2.174 178.419 176.094 0.252 0.000 1.082 266 V CA 1.869 64.252 62.300 0.139 0.000 1.101 266 V CB -1.726 30.176 31.823 0.130 0.000 0.693 266 V HN 0.656 nan 8.190 nan 0.000 0.479 267 T N -3.425 111.275 114.554 0.243 0.000 3.105 267 T HA 0.360 4.710 4.350 0.001 0.000 0.253 267 T C 1.663 176.519 174.700 0.260 0.000 1.047 267 T CA 0.543 62.873 62.100 0.382 0.000 0.944 267 T CB 0.358 69.466 68.868 0.400 0.000 1.016 267 T HN 0.533 nan 8.240 nan 0.000 0.544 268 G N 1.565 110.460 108.800 0.159 0.000 2.421 268 G HA2 -0.045 3.916 3.960 0.001 0.000 0.217 268 G HA3 -0.045 3.916 3.960 0.001 0.000 0.217 268 G C 1.399 176.336 174.900 0.061 0.000 1.143 268 G CA 1.164 46.324 45.100 0.099 0.000 0.784 268 G HN 0.540 nan 8.290 nan 0.000 0.541 269 T N 0.285 114.864 114.554 0.042 0.000 2.988 269 T HA 0.082 4.432 4.350 0.001 0.000 0.240 269 T C 1.099 175.751 174.700 -0.080 0.000 1.014 269 T CA -0.316 61.777 62.100 -0.011 0.000 1.155 269 T CB -0.147 68.714 68.868 -0.011 0.000 0.872 269 T HN 0.142 nan 8.240 nan 0.000 0.440 270 N N 3.454 122.053 118.700 -0.168 0.000 2.434 270 N HA 0.016 4.756 4.740 0.001 0.000 0.268 270 N C -1.676 173.609 175.510 -0.375 0.000 1.256 270 N CA -1.309 51.501 53.050 -0.399 0.000 0.914 270 N CB 1.370 39.337 38.487 -0.867 0.000 1.088 270 N HN 0.129 nan 8.380 nan 0.000 0.478 271 P HA -0.113 nan 4.420 nan 0.000 0.223 271 P C 1.186 178.378 177.300 -0.180 0.000 1.144 271 P CA 0.677 63.682 63.100 -0.159 0.000 0.783 271 P CB 0.406 32.043 31.700 -0.105 0.000 0.771 272 V N -1.136 118.557 119.914 -0.368 0.000 2.809 272 V HA -0.129 3.991 4.120 0.001 0.000 0.256 272 V C 1.701 177.789 176.094 -0.011 0.000 1.080 272 V CA 1.377 63.516 62.300 -0.269 0.000 1.102 272 V CB -1.322 30.277 31.823 -0.373 0.000 0.705 272 V HN -0.037 nan 8.190 nan 0.000 0.475 273 F N 0.459 120.411 119.950 0.003 0.000 2.660 273 F HA 0.601 5.128 4.527 0.001 0.000 0.302 273 F C 1.224 177.161 175.800 0.229 0.000 1.103 273 F CA -1.072 56.993 58.000 0.109 0.000 1.340 273 F CB -1.383 37.705 39.000 0.147 0.000 1.048 273 F HN 0.031 nan 8.300 nan 0.000 0.551 274 A N 0.311 123.271 122.820 0.234 0.000 2.346 274 A HA 0.503 4.823 4.320 0.001 0.000 0.252 274 A C 1.929 179.565 177.584 0.087 0.000 1.089 274 A CA 0.318 52.446 52.037 0.150 0.000 0.797 274 A CB -0.145 18.886 19.000 0.052 0.000 1.047 274 A HN 0.415 nan 8.150 nan 0.000 0.494 275 G N -0.028 108.653 108.800 -0.199 0.000 2.450 275 G HA2 -0.021 3.939 3.960 0.001 0.000 0.220 275 G HA3 -0.021 3.939 3.960 0.001 0.000 0.220 275 G C 1.474 176.248 174.900 -0.210 0.000 1.130 275 G CA 1.520 46.199 45.100 -0.702 0.000 0.760 275 G HN 1.254 nan 8.290 nan 0.000 0.557 276 A N 0.988 123.775 122.820 -0.056 0.000 1.969 276 A HA -0.056 4.264 4.320 0.001 0.000 0.218 276 A C 2.270 179.890 177.584 0.061 0.000 1.169 276 A CA 1.651 53.696 52.037 0.014 0.000 0.635 276 A CB -0.303 18.708 19.000 0.017 0.000 0.810 276 A HN 0.370 nan 8.150 nan 0.000 0.445 277 N N -1.422 117.324 118.700 0.075 0.000 2.250 277 N HA -0.093 4.647 4.740 0.001 0.000 0.181 277 N C 1.534 177.127 175.510 0.138 0.000 1.017 277 N CA 1.286 54.390 53.050 0.089 0.000 0.866 277 N CB -0.414 38.103 38.487 0.050 0.000 0.985 277 N HN 0.622 nan 8.380 nan 0.000 0.429 278 Y N 1.695 122.046 120.300 0.086 0.000 2.163 278 Y HA -0.086 4.465 4.550 0.001 0.000 0.288 278 Y C 2.531 178.557 175.900 0.210 0.000 1.136 278 Y CA 1.345 59.559 58.100 0.190 0.000 1.147 278 Y CB -0.422 38.155 38.460 0.194 0.000 0.987 278 Y HN 0.038 nan 8.280 nan 0.000 0.509 279 A N -0.116 122.864 122.820 0.267 0.000 1.933 279 A HA -0.150 4.171 4.320 0.001 0.000 0.218 279 A C 2.396 180.067 177.584 0.145 0.000 1.175 279 A CA 1.763 53.907 52.037 0.177 0.000 0.628 279 A CB -1.215 17.848 19.000 0.106 0.000 0.814 279 A HN 0.419 nan 8.150 nan 0.000 0.444 280 A N -1.077 121.832 122.820 0.148 0.000 1.898 280 A HA -0.162 4.158 4.320 0.001 0.000 0.216 280 A C 2.118 179.791 177.584 0.147 0.000 1.181 280 A CA 1.343 53.452 52.037 0.121 0.000 0.620 280 A CB -0.905 18.165 19.000 0.117 0.000 0.819 280 A HN 0.869 nan 8.150 nan 0.000 0.442 281 W N 0.820 122.148 121.300 0.047 0.000 2.353 281 W HA -0.195 4.465 4.660 0.001 0.000 0.319 281 W C 2.315 178.873 176.519 0.064 0.000 1.207 281 W CA 2.144 59.521 57.345 0.055 0.000 1.291 281 W CB -0.521 28.968 29.460 0.048 0.000 1.159 281 W HN 0.418 nan 8.180 nan 0.000 0.478 282 A N 0.979 123.847 122.820 0.079 0.000 1.927 282 A HA -0.283 4.037 4.320 0.001 0.000 0.220 282 A C 2.175 179.672 177.584 -0.146 0.000 1.185 282 A CA 3.332 55.333 52.037 -0.059 0.000 0.639 282 A CB -1.518 17.534 19.000 0.087 0.000 0.820 282 A HN 0.495 nan 8.150 nan 0.000 0.451 283 V N -0.962 118.907 119.914 -0.074 0.000 2.453 283 V HA -0.226 3.895 4.120 0.001 0.000 0.247 283 V C 1.864 177.877 176.094 -0.135 0.000 1.048 283 V CA 2.538 64.790 62.300 -0.080 0.000 1.049 283 V CB -1.235 30.573 31.823 -0.025 0.000 0.672 283 V HN 0.669 nan 8.190 nan 0.000 0.457 284 N N -0.141 118.455 118.700 -0.175 0.000 2.166 284 N HA -0.146 4.594 4.740 0.001 0.000 0.186 284 N C 1.759 177.086 175.510 -0.305 0.000 1.019 284 N CA 1.527 54.449 53.050 -0.214 0.000 0.856 284 N CB -0.066 38.289 38.487 -0.219 0.000 0.993 284 N HN 0.451 nan 8.380 nan 0.000 0.426 285 V N 1.023 120.672 119.914 -0.443 0.000 2.307 285 V HA -0.162 3.959 4.120 0.001 0.000 0.245 285 V C 2.384 178.348 176.094 -0.217 0.000 1.045 285 V CA 1.839 63.917 62.300 -0.369 0.000 1.024 285 V CB -0.827 30.749 31.823 -0.412 0.000 0.651 285 V HN 0.422 nan 8.190 nan 0.000 0.449 286 A N -0.862 121.841 122.820 -0.195 0.000 1.948 286 A HA -0.318 4.002 4.320 0.001 0.000 0.220 286 A C 2.136 179.634 177.584 -0.143 0.000 1.177 286 A CA 2.113 54.060 52.037 -0.150 0.000 0.636 286 A CB -0.485 18.445 19.000 -0.118 0.000 0.815 286 A HN 0.666 nan 8.150 nan 0.000 0.449 287 Q N -0.677 119.043 119.800 -0.134 0.000 2.172 287 Q HA -0.068 4.273 4.340 0.001 0.000 0.200 287 Q C 1.992 177.925 176.000 -0.113 0.000 0.964 287 Q CA 1.681 57.418 55.803 -0.110 0.000 0.855 287 Q CB -0.254 28.429 28.738 -0.092 0.000 0.918 287 Q HN 0.774 nan 8.270 nan 0.000 0.444 288 V N -2.425 117.409 119.914 -0.132 0.000 3.650 288 V HA 0.156 4.276 4.120 0.001 0.000 0.271 288 V C 0.693 176.700 176.094 -0.145 0.000 1.281 288 V CA 0.038 62.267 62.300 -0.117 0.000 1.120 288 V CB 0.142 31.904 31.823 -0.102 0.000 0.856 288 V HN 0.035 nan 8.190 nan 0.000 0.443 289 I N 4.168 124.610 120.570 -0.212 0.000 2.304 289 I HA 0.504 4.675 4.170 0.001 0.000 0.291 289 I C -0.335 175.616 176.117 -0.278 0.000 1.018 289 I CA -0.313 60.790 61.300 -0.329 0.000 1.260 289 I CB 0.839 38.426 38.000 -0.687 0.000 1.390 289 I HN 0.474 nan 8.210 nan 0.000 0.475 290 D N 3.821 124.091 120.400 -0.216 0.000 2.592 290 D HA 0.280 4.920 4.640 0.001 0.000 0.259 290 D C 1.021 177.231 176.300 -0.149 0.000 1.144 290 D CA -0.506 53.404 54.000 -0.151 0.000 1.080 290 D CB 0.445 41.187 40.800 -0.097 0.000 1.225 290 D HN 0.363 nan 8.370 nan 0.000 0.619 291 S N -0.394 115.251 115.700 -0.091 0.000 2.359 291 S HA -0.331 4.139 4.470 0.001 0.000 0.223 291 S C 1.592 176.168 174.600 -0.040 0.000 1.039 291 S CA 1.736 59.902 58.200 -0.057 0.000 1.042 291 S CB -0.950 62.232 63.200 -0.031 0.000 0.915 291 S HN 0.770 nan 8.310 nan 0.000 0.439 292 E N 1.197 121.376 120.200 -0.035 0.000 2.106 292 E HA -0.145 4.206 4.350 0.001 0.000 0.192 292 E C 1.889 178.483 176.600 -0.010 0.000 0.984 292 E CA 1.605 57.996 56.400 -0.014 0.000 0.806 292 E CB -1.011 28.682 29.700 -0.012 0.000 0.750 292 E HN 0.536 nan 8.360 nan 0.000 0.458 293 T N 1.391 115.920 114.554 -0.042 0.000 2.674 293 T HA -0.104 4.247 4.350 0.001 0.000 0.265 293 T C 2.068 176.772 174.700 0.005 0.000 1.039 293 T CA 1.791 63.871 62.100 -0.032 0.000 1.150 293 T CB -0.467 68.349 68.868 -0.088 0.000 0.864 293 T HN 0.426 nan 8.240 nan 0.000 0.427 294 A N 1.661 124.422 122.820 -0.099 0.000 2.032 294 A HA -0.172 4.148 4.320 0.001 0.000 0.221 294 A C 1.939 179.677 177.584 0.257 0.000 1.165 294 A CA 1.726 53.774 52.037 0.018 0.000 0.645 294 A CB -0.458 18.416 19.000 -0.210 0.000 0.807 294 A HN 0.371 nan 8.150 nan 0.000 0.453 295 D N -0.981 119.496 120.400 0.129 0.000 2.350 295 D HA 0.026 4.667 4.640 0.001 0.000 0.213 295 D C 0.108 176.470 176.300 0.103 0.000 1.031 295 D CA 0.194 54.266 54.000 0.120 0.000 0.861 295 D CB 0.024 40.866 40.800 0.070 0.000 0.926 295 D HN 0.394 nan 8.370 nan 0.000 0.520 296 N N 1.443 120.205 118.700 0.103 0.000 2.442 296 N HA 0.093 4.834 4.740 0.001 0.000 0.274 296 N C 0.875 176.447 175.510 0.104 0.000 1.002 296 N CA -0.301 52.798 53.050 0.082 0.000 0.910 296 N CB 1.794 40.313 38.487 0.054 0.000 1.244 296 N HN -0.042 nan 8.380 nan 0.000 0.492 297 L N 2.600 123.877 121.223 0.090 0.000 2.046 297 L HA -0.171 4.169 4.340 0.001 0.000 0.208 297 L C 2.030 178.942 176.870 0.070 0.000 1.077 297 L CA 1.651 56.542 54.840 0.085 0.000 0.747 297 L CB -0.054 42.036 42.059 0.051 0.000 0.896 297 L HN 0.647 nan 8.230 nan 0.000 0.432 298 E N 0.600 120.830 120.200 0.051 0.000 2.038 298 E HA -0.265 4.085 4.350 0.001 0.000 0.195 298 E C 2.110 178.740 176.600 0.049 0.000 1.000 298 E CA 1.814 58.239 56.400 0.041 0.000 0.803 298 E CB -0.019 29.700 29.700 0.032 0.000 0.750 298 E HN 0.303 nan 8.360 nan 0.000 0.448 299 K N -0.682 119.749 120.400 0.053 0.000 2.032 299 K HA -0.114 4.207 4.320 0.001 0.000 0.209 299 K C 2.362 179.004 176.600 0.068 0.000 1.048 299 K CA 1.728 58.045 56.287 0.049 0.000 0.927 299 K CB -0.389 32.135 32.500 0.040 0.000 0.712 299 K HN 0.158 nan 8.250 nan 0.000 0.441 300 T N 0.787 115.409 114.554 0.113 0.000 2.708 300 T HA -0.121 4.229 4.350 0.001 0.000 0.266 300 T C 1.928 176.722 174.700 0.157 0.000 1.037 300 T CA 1.825 64.035 62.100 0.183 0.000 1.146 300 T CB -0.308 68.766 68.868 0.343 0.000 0.865 300 T HN 0.295 nan 8.240 nan 0.000 0.435 301 T N 1.991 116.612 114.554 0.111 0.000 2.708 301 T HA -0.037 4.313 4.350 0.001 0.000 0.266 301 T C 2.371 177.114 174.700 0.072 0.000 1.037 301 T CA 1.173 63.321 62.100 0.080 0.000 1.146 301 T CB -0.575 68.318 68.868 0.042 0.000 0.865 301 T HN 0.420 nan 8.240 nan 0.000 0.435 302 A N 1.510 124.365 122.820 0.058 0.000 1.908 302 A HA 0.083 4.404 4.320 0.001 0.000 0.218 302 A C 2.640 180.253 177.584 0.049 0.000 1.181 302 A CA 1.975 54.039 52.037 0.045 0.000 0.627 302 A CB -1.130 17.890 19.000 0.033 0.000 0.818 302 A HN 0.521 nan 8.150 nan 0.000 0.445 303 A N -0.378 122.475 122.820 0.055 0.000 1.873 303 A HA 0.005 4.325 4.320 0.001 0.000 0.215 303 A C 2.180 179.802 177.584 0.063 0.000 1.186 303 A CA 1.454 53.517 52.037 0.043 0.000 0.616 303 A CB -0.567 18.450 19.000 0.028 0.000 0.823 303 A HN 0.463 nan 8.150 nan 0.000 0.442 304 L N 0.483 121.775 121.223 0.116 0.000 2.093 304 L HA -0.140 4.200 4.340 0.001 0.000 0.208 304 L C 2.882 179.870 176.870 0.197 0.000 1.085 304 L CA 1.485 56.432 54.840 0.179 0.000 0.755 304 L CB -0.584 41.639 42.059 0.274 0.000 0.904 304 L HN 0.614 nan 8.230 nan 0.000 0.435 305 S N 0.676 116.454 115.700 0.131 0.000 2.493 305 S HA -0.149 4.321 4.470 0.001 0.000 0.243 305 S C 1.579 176.231 174.600 0.087 0.000 0.991 305 S CA 1.090 59.348 58.200 0.097 0.000 0.957 305 S CB -0.714 62.517 63.200 0.053 0.000 0.756 305 S HN 0.654 nan 8.310 nan 0.000 0.521 306 I N -2.155 118.467 120.570 0.086 0.000 4.018 306 I HA 0.454 4.624 4.170 0.001 0.000 0.337 306 I C -0.103 176.064 176.117 0.083 0.000 1.327 306 I CA -0.614 60.726 61.300 0.067 0.000 1.100 306 I CB 0.009 38.033 38.000 0.039 0.000 1.025 306 I HN 0.084 nan 8.210 nan 0.000 0.396 307 L N 3.546 124.850 121.223 0.134 0.000 2.357 307 L HA 0.548 4.888 4.340 0.001 0.000 0.273 307 L C -2.010 175.022 176.870 0.270 0.000 1.080 307 L CA -1.717 53.216 54.840 0.155 0.000 0.803 307 L CB 0.598 42.691 42.059 0.056 0.000 1.174 307 L HN 0.029 nan 8.230 nan 0.000 0.443 308 P HA 0.279 nan 4.420 nan 0.000 0.280 308 P C 0.360 177.850 177.300 0.318 0.000 1.272 308 P CA -0.151 63.070 63.100 0.200 0.000 0.819 308 P CB 1.564 33.337 31.700 0.121 0.000 1.122 309 G N 0.346 109.252 108.800 0.177 0.000 2.157 309 G HA2 -0.288 3.673 3.960 0.001 0.000 0.248 309 G HA3 -0.288 3.673 3.960 0.001 0.000 0.248 309 G C 0.739 175.566 174.900 -0.121 0.000 0.979 309 G CA 0.229 45.414 45.100 0.142 0.000 0.650 309 G HN 0.538 nan 8.290 nan 0.000 0.529 310 I N 0.948 121.338 120.570 -0.301 0.000 2.493 310 I HA 0.085 4.255 4.170 0.001 0.000 0.254 310 I C 2.561 178.337 176.117 -0.567 0.000 1.160 310 I CA 1.796 62.622 61.300 -0.791 0.000 1.445 310 I CB -0.213 37.430 38.000 -0.595 0.000 1.086 310 I HN 0.229 nan 8.210 nan 0.000 0.433 311 G N -0.614 108.000 108.800 -0.310 0.000 2.535 311 G HA2 -0.190 3.771 3.960 0.001 0.000 0.218 311 G HA3 -0.190 3.771 3.960 0.001 0.000 0.218 311 G C 1.616 176.413 174.900 -0.171 0.000 1.122 311 G CA 0.784 45.754 45.100 -0.218 0.000 0.769 311 G HN 0.404 nan 8.290 nan 0.000 0.549 312 S N -0.537 115.033 115.700 -0.218 0.000 2.368 312 S HA -0.105 4.366 4.470 0.001 0.000 0.224 312 S C 2.388 176.736 174.600 -0.421 0.000 1.029 312 S CA 1.183 59.279 58.200 -0.174 0.000 0.988 312 S CB -0.107 62.942 63.200 -0.251 0.000 0.838 312 S HN 0.321 nan 8.310 nan 0.000 0.462 313 V N 0.867 120.440 119.914 -0.569 0.000 3.052 313 V HA 0.154 4.274 4.120 0.001 0.000 0.254 313 V C 1.469 177.498 176.094 -0.109 0.000 1.100 313 V CA 1.125 63.184 62.300 -0.403 0.000 1.112 313 V CB -0.431 31.171 31.823 -0.370 0.000 0.738 313 V HN 0.458 nan 8.190 nan 0.000 0.469 314 M N 0.534 119.886 119.600 -0.414 0.000 2.514 314 M HA 0.328 4.808 4.480 0.001 0.000 0.258 314 M C 1.522 177.602 176.300 -0.366 0.000 1.119 314 M CA 1.000 55.981 55.300 -0.531 0.000 1.111 314 M CB -0.030 32.035 32.600 -0.892 0.000 1.390 314 M HN 0.564 nan 8.290 nan 0.000 0.475 315 G N 2.637 111.034 108.800 -0.672 0.000 2.225 315 G HA2 -0.228 3.732 3.960 0.001 0.000 0.264 315 G HA3 -0.228 3.732 3.960 0.001 0.000 0.264 315 G C -0.170 174.397 174.900 -0.554 0.000 1.060 315 G CA -0.193 44.011 45.100 -1.494 0.000 0.833 315 G HN 0.485 nan 8.290 nan 0.000 0.498 316 I N 0.556 121.024 120.570 -0.169 0.000 2.355 316 I HA 0.675 4.846 4.170 0.001 0.000 0.288 316 I C 0.396 176.607 176.117 0.157 0.000 0.999 316 I CA -0.163 61.120 61.300 -0.028 0.000 1.163 316 I CB 1.535 39.463 38.000 -0.120 0.000 1.316 316 I HN 0.469 nan 8.210 nan 0.000 0.454 317 A N 4.104 127.080 122.820 0.259 0.000 2.605 317 A HA 0.526 4.846 4.320 0.001 0.000 0.294 317 A C -0.452 177.243 177.584 0.186 0.000 1.062 317 A CA -0.553 51.586 52.037 0.171 0.000 0.682 317 A CB 1.187 20.217 19.000 0.050 0.000 1.278 317 A HN 0.751 nan 8.150 nan 0.000 0.410 318 D N 0.082 120.527 120.400 0.074 0.000 2.983 318 D HA -0.193 4.447 4.640 0.001 0.000 0.225 318 D C 1.080 177.397 176.300 0.029 0.000 1.174 318 D CA 3.069 57.098 54.000 0.049 0.000 0.831 318 D CB -1.413 39.424 40.800 0.062 0.000 1.104 318 D HN 2.335 nan 8.370 nan 0.000 0.421 319 G N -1.593 107.218 108.800 0.018 0.000 2.175 319 G HA2 0.060 4.020 3.960 0.001 0.000 0.244 319 G HA3 0.060 4.020 3.960 0.001 0.000 0.244 319 G C 0.247 175.019 174.900 -0.212 0.000 0.982 319 G CA 0.532 45.635 45.100 0.005 0.000 0.641 319 G HN 1.321 nan 8.290 nan 0.000 0.527 320 A N -0.748 121.847 122.820 -0.375 0.000 2.454 320 A HA 0.829 5.149 4.320 0.001 0.000 0.302 320 A C -0.343 176.771 177.584 -0.783 0.000 1.079 320 A CA -0.250 51.409 52.037 -0.631 0.000 0.731 320 A CB 2.084 20.706 19.000 -0.631 0.000 1.299 320 A HN 1.157 nan 8.150 nan 0.000 0.413 321 V N 3.832 123.312 119.914 -0.723 0.000 2.353 321 V HA 0.174 4.294 4.120 0.001 0.000 0.264 321 V C 0.909 176.747 176.094 -0.427 0.000 1.049 321 V CA -0.153 61.848 62.300 -0.498 0.000 0.896 321 V CB -0.163 31.432 31.823 -0.381 0.000 1.025 321 V HN 1.001 nan 8.190 nan 0.000 0.475 322 H N 2.667 121.597 119.070 -0.234 0.000 2.403 322 H HA 0.047 4.604 4.556 0.001 0.000 0.298 322 H C 0.295 175.590 175.328 -0.055 0.000 1.059 322 H CA 0.709 56.667 56.048 -0.150 0.000 1.363 322 H CB 0.376 30.076 29.762 -0.104 0.000 1.410 322 H HN 0.618 nan 8.280 nan 0.000 0.528 323 H N 2.357 121.408 119.070 -0.032 0.000 2.969 323 H HA 0.059 4.616 4.556 0.001 0.000 0.269 323 H C 0.410 175.706 175.328 -0.052 0.000 1.223 323 H CA -0.392 55.632 56.048 -0.039 0.000 1.400 323 H CB -0.357 29.397 29.762 -0.013 0.000 1.500 323 H HN 0.506 nan 8.280 nan 0.000 0.486 324 N N 0.489 119.200 118.700 0.018 0.000 2.291 324 N HA 0.001 4.741 4.740 0.001 0.000 0.244 324 N C -0.438 175.008 175.510 -0.107 0.000 1.216 324 N CA -0.478 52.513 53.050 -0.098 0.000 0.879 324 N CB 0.496 38.900 38.487 -0.139 0.000 1.167 324 N HN 0.353 nan 8.380 nan 0.000 0.515 325 T N -3.531 110.971 114.554 -0.087 0.000 2.893 325 T HA 0.450 4.800 4.350 0.001 0.000 0.291 325 T C 0.516 175.121 174.700 -0.159 0.000 1.028 325 T CA -0.586 61.444 62.100 -0.116 0.000 0.995 325 T CB 2.288 71.103 68.868 -0.087 0.000 1.051 325 T HN -0.175 nan 8.240 nan 0.000 0.470 326 E N 0.551 120.634 120.200 -0.194 0.000 2.110 326 E HA -0.114 4.237 4.350 0.001 0.000 0.193 326 E C 1.851 178.336 176.600 -0.192 0.000 0.988 326 E CA 1.297 57.548 56.400 -0.247 0.000 0.804 326 E CB -0.081 29.480 29.700 -0.232 0.000 0.745 326 E HN 0.847 nan 8.360 nan 0.000 0.458 327 E N 0.713 120.827 120.200 -0.143 0.000 2.031 327 E HA -0.145 4.206 4.350 0.001 0.000 0.193 327 E C 1.804 178.325 176.600 -0.132 0.000 0.994 327 E CA 1.276 57.604 56.400 -0.120 0.000 0.800 327 E CB -0.259 29.385 29.700 -0.094 0.000 0.752 327 E HN 0.291 nan 8.360 nan 0.000 0.447 328 I N -0.296 120.191 120.570 -0.139 0.000 2.315 328 I HA -0.205 3.966 4.170 0.001 0.000 0.248 328 I C 2.207 178.200 176.117 -0.206 0.000 1.117 328 I CA 0.516 61.703 61.300 -0.189 0.000 1.404 328 I CB -0.075 37.807 38.000 -0.196 0.000 1.071 328 I HN 0.047 nan 8.210 nan 0.000 0.419 329 V N 1.007 120.836 119.914 -0.141 0.000 2.295 329 V HA -0.291 3.829 4.120 0.001 0.000 0.246 329 V C 2.745 178.747 176.094 -0.153 0.000 1.049 329 V CA 2.006 64.249 62.300 -0.095 0.000 1.024 329 V CB -1.009 30.719 31.823 -0.159 0.000 0.648 329 V HN 0.491 nan 8.190 nan 0.000 0.447 330 A N -0.876 121.838 122.820 -0.177 0.000 1.940 330 A HA -0.316 4.005 4.320 0.001 0.000 0.219 330 A C 2.178 179.703 177.584 -0.099 0.000 1.176 330 A CA 2.144 54.096 52.037 -0.141 0.000 0.631 330 A CB -0.498 18.423 19.000 -0.132 0.000 0.814 330 A HN 0.646 nan 8.150 nan 0.000 0.446 331 Q N -1.002 118.734 119.800 -0.106 0.000 2.050 331 Q HA -0.139 4.201 4.340 0.001 0.000 0.202 331 Q C 2.516 178.487 176.000 -0.049 0.000 0.980 331 Q CA 1.643 57.390 55.803 -0.094 0.000 0.840 331 Q CB -0.280 28.385 28.738 -0.123 0.000 0.898 331 Q HN 0.665 nan 8.270 nan 0.000 0.424 332 S N 0.453 116.135 115.700 -0.029 0.000 2.359 332 S HA -0.151 4.319 4.470 0.001 0.000 0.224 332 S C 1.922 176.657 174.600 0.225 0.000 1.035 332 S CA 1.014 59.296 58.200 0.137 0.000 1.018 332 S CB -0.240 63.065 63.200 0.175 0.000 0.876 332 S HN 0.288 nan 8.310 nan 0.000 0.448 333 I N 1.514 122.153 120.570 0.114 0.000 2.179 333 I HA -0.193 3.978 4.170 0.001 0.000 0.242 333 I C 2.817 179.023 176.117 0.148 0.000 1.088 333 I CA 1.172 62.536 61.300 0.107 0.000 1.357 333 I CB -0.667 37.275 38.000 -0.097 0.000 1.051 333 I HN 0.385 nan 8.210 nan 0.000 0.409 334 A N 0.741 123.596 122.820 0.058 0.000 1.917 334 A HA -0.253 4.068 4.320 0.001 0.000 0.219 334 A C 2.256 179.887 177.584 0.078 0.000 1.182 334 A CA 1.780 53.840 52.037 0.038 0.000 0.633 334 A CB -0.837 18.143 19.000 -0.033 0.000 0.819 334 A HN 0.402 nan 8.150 nan 0.000 0.448 335 L N 0.799 122.072 121.223 0.083 0.000 2.027 335 L HA -0.126 4.214 4.340 0.001 0.000 0.206 335 L C 2.754 179.763 176.870 0.231 0.000 1.074 335 L CA 2.921 57.810 54.840 0.082 0.000 0.745 335 L CB -0.758 41.268 42.059 -0.056 0.000 0.898 335 L HN 0.501 nan 8.230 nan 0.000 0.433 336 S N -2.344 113.592 115.700 0.393 0.000 2.423 336 S HA -0.159 4.311 4.470 0.001 0.000 0.231 336 S C 2.155 176.929 174.600 0.291 0.000 1.014 336 S CA 1.125 59.620 58.200 0.492 0.000 0.965 336 S CB -0.863 62.751 63.200 0.689 0.000 0.785 336 S HN 0.524 nan 8.310 nan 0.000 0.495 337 S N 1.176 117.077 115.700 0.334 0.000 2.368 337 S HA 0.036 4.507 4.470 0.001 0.000 0.225 337 S C 1.862 176.470 174.600 0.014 0.000 1.030 337 S CA 0.843 59.156 58.200 0.188 0.000 0.999 337 S CB -0.514 62.832 63.200 0.243 0.000 0.844 337 S HN 0.443 nan 8.310 nan 0.000 0.459 338 L N 1.052 122.324 121.223 0.081 0.000 2.056 338 L HA 0.007 4.348 4.340 0.001 0.000 0.207 338 L C 2.475 179.333 176.870 -0.020 0.000 1.078 338 L CA 1.705 56.594 54.840 0.083 0.000 0.749 338 L CB -1.237 40.962 42.059 0.234 0.000 0.901 338 L HN 0.492 nan 8.230 nan 0.000 0.433 339 M N -1.528 118.104 119.600 0.054 0.000 2.132 339 M HA -0.155 4.326 4.480 0.001 0.000 0.263 339 M C 2.283 178.517 176.300 -0.111 0.000 1.065 339 M CA 1.068 56.353 55.300 -0.026 0.000 1.122 339 M CB -0.403 32.310 32.600 0.189 0.000 1.365 339 M HN -0.002 nan 8.290 nan 0.000 0.411 340 V N 0.738 120.560 119.914 -0.153 0.000 2.332 340 V HA -0.276 3.845 4.120 0.001 0.000 0.248 340 V C 2.661 178.648 176.094 -0.177 0.000 1.055 340 V CA 2.078 64.219 62.300 -0.264 0.000 1.038 340 V CB -1.128 30.294 31.823 -0.668 0.000 0.651 340 V HN 0.528 nan 8.190 nan 0.000 0.450 341 A N -1.045 121.682 122.820 -0.155 0.000 1.933 341 A HA -0.224 4.096 4.320 0.001 0.000 0.218 341 A C 2.167 179.676 177.584 -0.124 0.000 1.175 341 A CA 1.472 53.447 52.037 -0.103 0.000 0.628 341 A CB -0.356 18.596 19.000 -0.080 0.000 0.814 341 A HN 0.536 nan 8.150 nan 0.000 0.444 342 Q N -0.655 119.022 119.800 -0.205 0.000 2.123 342 Q HA 0.017 4.357 4.340 0.001 0.000 0.199 342 Q C 2.337 178.284 176.000 -0.088 0.000 0.966 342 Q CA 1.466 57.146 55.803 -0.205 0.000 0.845 342 Q CB -0.648 27.819 28.738 -0.452 0.000 0.907 342 Q HN 0.655 nan 8.270 nan 0.000 0.439 343 A N 0.633 123.402 122.820 -0.086 0.000 1.968 343 A HA -0.061 4.259 4.320 0.001 0.000 0.217 343 A C 2.165 179.711 177.584 -0.063 0.000 1.169 343 A CA 0.514 52.520 52.037 -0.052 0.000 0.638 343 A CB -0.523 18.439 19.000 -0.063 0.000 0.812 343 A HN 0.269 nan 8.150 nan 0.000 0.446 344 I N 0.568 121.095 120.570 -0.072 0.000 2.151 344 I HA -0.198 3.972 4.170 0.001 0.000 0.243 344 I C -0.431 175.651 176.117 -0.058 0.000 1.080 344 I CA 1.781 63.042 61.300 -0.064 0.000 1.339 344 I CB -0.806 37.168 38.000 -0.042 0.000 1.039 344 I HN 0.287 nan 8.210 nan 0.000 0.409 345 P HA -0.063 nan 4.420 nan 0.000 0.236 345 P C 1.659 178.923 177.300 -0.061 0.000 1.177 345 P CA 1.242 64.307 63.100 -0.057 0.000 0.773 345 P CB 0.116 31.779 31.700 -0.061 0.000 0.878 346 L N -0.589 120.599 121.223 -0.059 0.000 2.202 346 L HA 0.035 4.376 4.340 0.001 0.000 0.205 346 L C 2.160 179.006 176.870 -0.040 0.000 1.083 346 L CA 1.026 55.835 54.840 -0.051 0.000 0.790 346 L CB -0.328 41.711 42.059 -0.034 0.000 0.942 346 L HN -0.121 nan 8.230 nan 0.000 0.452 347 V N -5.253 114.634 119.914 -0.043 0.000 3.411 347 V HA 0.499 4.620 4.120 0.001 0.000 0.287 347 V C 0.839 176.898 176.094 -0.059 0.000 1.543 347 V CA 0.130 62.403 62.300 -0.045 0.000 1.028 347 V CB -0.150 31.648 31.823 -0.041 0.000 0.840 347 V HN 0.140 nan 8.190 nan 0.000 0.435 348 G N 1.193 109.953 108.800 -0.067 0.000 2.782 348 G HA2 0.645 4.606 3.960 0.001 0.000 0.201 348 G HA3 0.645 4.606 3.960 0.001 0.000 0.201 348 G C -0.489 174.369 174.900 -0.070 0.000 1.374 348 G CA 0.367 45.418 45.100 -0.081 0.000 1.039 348 G HN 0.626 nan 8.290 nan 0.000 0.576 349 E N -0.451 119.703 120.200 -0.077 0.000 2.683 349 E HA 0.301 4.651 4.350 0.001 0.000 0.389 349 E C -0.704 175.859 176.600 -0.061 0.000 1.040 349 E CA -0.491 55.873 56.400 -0.061 0.000 0.739 349 E CB -0.254 29.413 29.700 -0.055 0.000 1.597 349 E HN 0.828 nan 8.360 nan 0.000 0.381 350 L N -0.531 120.664 121.223 -0.047 0.000 3.206 350 L HA 0.610 4.950 4.340 0.001 0.000 0.225 350 L C -1.298 175.568 176.870 -0.008 0.000 1.050 350 L CA -0.779 54.042 54.840 -0.033 0.000 1.480 350 L CB 0.818 42.845 42.059 -0.054 0.000 1.595 350 L HN 0.042 nan 8.230 nan 0.000 0.491 351 V N 2.416 122.340 119.914 0.016 0.000 2.554 351 V HA 0.225 4.346 4.120 0.001 0.000 0.258 351 V C 0.510 176.643 176.094 0.065 0.000 0.919 351 V CA 0.177 62.498 62.300 0.036 0.000 0.910 351 V CB 0.059 31.910 31.823 0.047 0.000 1.100 351 V HN 0.843 nan 8.190 nan 0.000 0.491 352 D N 4.485 124.911 120.400 0.043 0.000 2.472 352 D HA -0.282 4.358 4.640 0.001 0.000 0.194 352 D C 0.925 177.268 176.300 0.072 0.000 1.023 352 D CA 2.205 56.237 54.000 0.053 0.000 0.869 352 D CB -0.442 40.359 40.800 0.002 0.000 0.997 352 D HN 0.607 nan 8.370 nan 0.000 0.463 353 I N -0.034 120.564 120.570 0.047 0.000 2.668 353 I HA 0.504 4.674 4.170 0.001 0.000 0.309 353 I C 1.192 177.364 176.117 0.092 0.000 1.195 353 I CA 0.188 61.516 61.300 0.046 0.000 1.919 353 I CB 0.051 38.072 38.000 0.035 0.000 1.551 353 I HN 0.327 nan 8.210 nan 0.000 0.908 354 G N 3.012 111.886 108.800 0.125 0.000 4.262 354 G HA2 -0.092 3.868 3.960 0.001 0.000 0.140 354 G HA3 -0.092 3.868 3.960 0.001 0.000 0.140 354 G C 0.566 175.607 174.900 0.235 0.000 1.200 354 G CA -0.010 45.216 45.100 0.211 0.000 1.048 354 G HN 0.346 nan 8.290 nan 0.000 0.358 355 F N 2.994 123.009 119.950 0.108 0.000 2.171 355 F HA 0.243 4.770 4.527 0.000 0.000 0.300 355 F C 2.653 178.533 175.800 0.133 0.000 1.090 355 F CA 2.207 60.282 58.000 0.124 0.000 1.293 355 F CB -0.015 39.035 39.000 0.083 0.000 1.013 355 F HN 0.266 nan 8.300 nan 0.000 0.486 356 A N 0.186 123.005 122.820 -0.002 0.000 1.930 356 A HA 0.009 4.330 4.320 0.001 0.000 0.217 356 A C 2.303 179.827 177.584 -0.100 0.000 1.175 356 A CA 1.583 53.563 52.037 -0.094 0.000 0.627 356 A CB -1.399 17.556 19.000 -0.076 0.000 0.815 356 A HN 0.456 nan 8.150 nan 0.000 0.443 357 A N -2.610 120.068 122.820 -0.237 0.000 2.132 357 A HA 0.356 4.677 4.320 0.001 0.000 0.213 357 A C 1.637 178.689 177.584 -0.886 0.000 1.154 357 A CA 0.893 52.612 52.037 -0.530 0.000 0.753 357 A CB -0.221 18.377 19.000 -0.670 0.000 0.826 357 A HN 0.529 nan 8.150 nan 0.000 0.469 358 Y N -1.606 118.659 120.300 -0.058 0.000 3.052 358 Y HA 0.201 4.752 4.550 0.001 0.000 0.176 358 Y C 1.949 177.755 175.900 -0.156 0.000 0.916 358 Y CA 0.126 58.180 58.100 -0.076 0.000 1.720 358 Y CB -0.544 37.901 38.460 -0.026 0.000 1.299 358 Y HN 0.095 nan 8.280 nan 0.000 0.428 359 N N 0.440 119.111 118.700 -0.048 0.000 2.272 359 N HA -0.169 4.572 4.740 0.001 0.000 0.185 359 N C 1.613 176.907 175.510 -0.359 0.000 1.014 359 N CA 1.046 54.022 53.050 -0.124 0.000 0.870 359 N CB -0.535 38.015 38.487 0.105 0.000 0.975 359 N HN 0.274 nan 8.380 nan 0.000 0.433 360 F N 1.220 120.621 119.950 -0.914 0.000 2.084 360 F HA -0.119 4.409 4.527 0.000 0.000 0.296 360 F C 2.074 177.736 175.800 -0.231 0.000 1.111 360 F CA 0.996 58.581 58.000 -0.693 0.000 1.224 360 F CB -0.601 37.971 39.000 -0.713 0.000 0.991 360 F HN -0.194 nan 8.300 nan 0.000 0.471 361 V N 0.747 120.433 119.914 -0.381 0.000 2.343 361 V HA -0.260 3.860 4.120 0.001 0.000 0.247 361 V C 2.512 178.442 176.094 -0.274 0.000 1.051 361 V CA 2.115 64.216 62.300 -0.331 0.000 1.036 361 V CB -0.745 30.989 31.823 -0.148 0.000 0.654 361 V HN 0.287 nan 8.190 nan 0.000 0.451 362 E N 0.047 120.138 120.200 -0.181 0.000 2.038 362 E HA -0.199 4.152 4.350 0.001 0.000 0.195 362 E C 2.518 179.022 176.600 -0.160 0.000 1.000 362 E CA 1.776 58.102 56.400 -0.125 0.000 0.803 362 E CB -0.724 28.945 29.700 -0.053 0.000 0.750 362 E HN 0.518 nan 8.360 nan 0.000 0.448 363 S N 0.503 116.107 115.700 -0.160 0.000 2.348 363 S HA -0.096 4.374 4.470 0.001 0.000 0.221 363 S C 2.086 176.598 174.600 -0.148 0.000 1.033 363 S CA 0.924 59.056 58.200 -0.113 0.000 1.010 363 S CB -0.293 62.894 63.200 -0.022 0.000 0.891 363 S HN 0.258 nan 8.310 nan 0.000 0.442 364 I N 0.919 121.332 120.570 -0.262 0.000 2.361 364 I HA -0.160 4.010 4.170 0.001 0.000 0.251 364 I C 1.908 177.992 176.117 -0.055 0.000 1.133 364 I CA 1.205 62.413 61.300 -0.153 0.000 1.413 364 I CB -0.136 37.659 38.000 -0.341 0.000 1.073 364 I HN 0.384 nan 8.210 nan 0.000 0.424 365 I N 0.688 121.110 120.570 -0.247 0.000 2.286 365 I HA -0.352 3.819 4.170 0.001 0.000 0.248 365 I C 2.188 177.986 176.117 -0.533 0.000 1.115 365 I CA 1.763 62.808 61.300 -0.424 0.000 1.392 365 I CB -0.502 37.266 38.000 -0.385 0.000 1.065 365 I HN 0.368 nan 8.210 nan 0.000 0.418 366 N N 1.129 119.615 118.700 -0.355 0.000 2.084 366 N HA -0.162 4.579 4.740 0.001 0.000 0.190 366 N C 1.866 177.183 175.510 -0.322 0.000 1.030 366 N CA 1.331 54.181 53.050 -0.334 0.000 0.849 366 N CB -0.139 38.244 38.487 -0.173 0.000 1.012 366 N HN 0.204 nan 8.380 nan 0.000 0.423 367 L N -0.899 120.216 121.223 -0.180 0.000 2.083 367 L HA -0.121 4.219 4.340 0.001 0.000 0.209 367 L C 1.828 178.563 176.870 -0.225 0.000 1.083 367 L CA 0.779 55.524 54.840 -0.157 0.000 0.752 367 L CB -0.557 41.458 42.059 -0.073 0.000 0.899 367 L HN 0.176 nan 8.230 nan 0.000 0.433 368 F N 0.715 120.421 119.950 -0.406 0.000 2.069 368 F HA -0.278 4.249 4.527 0.001 0.000 0.298 368 F C 2.798 178.188 175.800 -0.683 0.000 1.113 368 F CA 1.663 59.360 58.000 -0.505 0.000 1.214 368 F CB -0.561 38.254 39.000 -0.308 0.000 0.978 368 F HN 0.092 nan 8.300 nan 0.000 0.474 369 Q N -0.499 118.999 119.800 -0.503 0.000 2.096 369 Q HA -0.184 4.156 4.340 0.001 0.000 0.204 369 Q C 2.355 177.886 176.000 -0.780 0.000 0.982 369 Q CA 1.795 57.172 55.803 -0.710 0.000 0.850 369 Q CB -0.659 27.357 28.738 -1.203 0.000 0.901 369 Q HN 0.279 nan 8.270 nan 0.000 0.422 370 V N 0.364 119.879 119.914 -0.665 0.000 2.261 370 V HA -0.242 3.878 4.120 0.001 0.000 0.246 370 V C 2.226 178.206 176.094 -0.190 0.000 1.047 370 V CA 1.664 63.742 62.300 -0.369 0.000 1.015 370 V CB -0.425 31.274 31.823 -0.207 0.000 0.642 370 V HN 0.205 nan 8.190 nan 0.000 0.446 371 V N -0.616 119.188 119.914 -0.184 0.000 2.427 371 V HA -0.255 3.865 4.120 0.001 0.000 0.248 371 V C 2.180 178.348 176.094 0.124 0.000 1.051 371 V CA 2.029 64.288 62.300 -0.068 0.000 1.048 371 V CB -1.022 30.745 31.823 -0.092 0.000 0.666 371 V HN 0.664 nan 8.190 nan 0.000 0.456 372 H N -0.057 119.033 119.070 0.033 0.000 2.353 372 H HA -0.155 4.401 4.556 0.001 0.000 0.300 372 H C 2.526 177.894 175.328 0.066 0.000 1.090 372 H CA 1.363 57.471 56.048 0.101 0.000 1.327 372 H CB 0.024 29.865 29.762 0.132 0.000 1.383 372 H HN 0.445 nan 8.280 nan 0.000 0.508 373 N N 0.681 119.460 118.700 0.132 0.000 2.069 373 N HA -0.163 4.578 4.740 0.001 0.000 0.191 373 N C 1.807 177.339 175.510 0.037 0.000 1.031 373 N CA 1.470 54.580 53.050 0.100 0.000 0.852 373 N CB 0.021 38.599 38.487 0.151 0.000 1.018 373 N HN 0.163 nan 8.380 nan 0.000 0.423 374 S N -0.097 115.591 115.700 -0.019 0.000 2.365 374 S HA -0.146 4.325 4.470 0.001 0.000 0.225 374 S C 1.740 176.233 174.600 -0.179 0.000 1.039 374 S CA 1.180 59.300 58.200 -0.134 0.000 1.033 374 S CB -0.536 62.514 63.200 -0.251 0.000 0.887 374 S HN 0.445 nan 8.310 nan 0.000 0.447 375 Y N 2.037 122.325 120.300 -0.022 0.000 2.352 375 Y HA 0.031 4.582 4.550 0.001 0.000 0.292 375 Y C 2.306 178.169 175.900 -0.063 0.000 1.136 375 Y CA 0.520 58.593 58.100 -0.046 0.000 1.227 375 Y CB -0.357 38.075 38.460 -0.046 0.000 0.991 375 Y HN 0.206 nan 8.280 nan 0.000 0.545 376 N N 0.210 118.954 118.700 0.073 0.000 2.331 376 N HA -0.059 4.681 4.740 0.001 0.000 0.180 376 N C 0.218 175.702 175.510 -0.043 0.000 1.019 376 N CA 0.610 53.661 53.050 0.002 0.000 0.881 376 N CB -0.071 38.411 38.487 -0.008 0.000 0.972 376 N HN 0.248 nan 8.380 nan 0.000 0.435 377 R N 1.103 121.573 120.500 -0.049 0.000 2.490 377 R HA 0.246 4.587 4.340 0.001 0.000 0.280 377 R C -2.262 173.983 176.300 -0.091 0.000 1.077 377 R CA -1.384 54.674 56.100 -0.070 0.000 1.065 377 R CB 0.032 30.296 30.300 -0.061 0.000 1.003 377 R HN -0.013 nan 8.270 nan 0.000 0.470 378 P HA 0.060 nan 4.420 nan 0.000 0.267 378 P C -1.237 175.940 177.300 -0.206 0.000 1.209 378 P CA 0.379 63.387 63.100 -0.153 0.000 0.763 378 P CB 1.083 32.694 31.700 -0.147 0.000 0.816 379 A N 3.182 125.853 122.820 -0.248 0.000 2.594 379 A HA 0.620 4.941 4.320 0.001 0.000 0.291 379 A C -1.682 175.710 177.584 -0.321 0.000 1.105 379 A CA -0.528 51.349 52.037 -0.267 0.000 0.694 379 A CB 0.836 19.744 19.000 -0.152 0.000 1.291 379 A HN 0.314 nan 8.150 nan 0.000 0.410 380 Y N 1.208 121.488 120.300 -0.033 0.000 2.313 380 Y HA 0.471 5.021 4.550 0.001 0.000 0.332 380 Y C 1.163 177.044 175.900 -0.033 0.000 1.071 380 Y CA -0.039 58.039 58.100 -0.038 0.000 1.169 380 Y CB 1.461 39.957 38.460 0.060 0.000 1.192 380 Y HN 0.612 nan 8.280 nan 0.000 0.487 381 S N 4.884 120.605 115.700 0.035 0.000 2.624 381 S HA 0.272 4.742 4.470 0.001 0.000 0.263 381 S C -2.430 172.321 174.600 0.252 0.000 1.287 381 S CA -1.172 57.052 58.200 0.040 0.000 0.990 381 S CB 0.355 63.470 63.200 -0.141 0.000 0.950 381 S HN 0.391 nan 8.310 nan 0.000 0.561 382 P HA 0.158 nan 4.420 nan 0.000 0.264 382 P C 0.811 178.453 177.300 0.570 0.000 1.183 382 P CA 1.108 64.393 63.100 0.308 0.000 0.763 382 P CB 0.153 31.924 31.700 0.118 0.000 0.807 383 G N 1.067 110.191 108.800 0.540 0.000 2.199 383 G HA2 -0.203 3.758 3.960 0.001 0.000 0.254 383 G HA3 -0.203 3.758 3.960 0.001 0.000 0.254 383 G C 0.103 175.313 174.900 0.516 0.000 0.982 383 G CA -0.294 45.139 45.100 0.556 0.000 0.632 383 G HN 0.671 nan 8.290 nan 0.000 0.529 384 H N 0.439 119.758 119.070 0.415 0.000 2.463 384 H HA 0.497 5.053 4.556 0.001 0.000 0.332 384 H C 1.064 176.443 175.328 0.085 0.000 1.127 384 H CA 0.014 56.225 56.048 0.271 0.000 1.238 384 H CB 1.636 31.493 29.762 0.160 0.000 1.478 384 H HN 0.197 nan 8.280 nan 0.000 0.499 385 K N -0.105 120.297 120.400 0.003 0.000 2.020 385 K HA -0.263 4.057 4.320 0.001 0.000 0.142 385 K C 1.067 177.737 176.600 0.118 0.000 1.458 385 K CA 2.263 58.450 56.287 -0.167 0.000 0.544 385 K CB -1.312 30.819 32.500 -0.614 0.000 0.566 385 K HN 0.842 nan 8.250 nan 0.000 0.927 386 T N -0.543 114.060 114.554 0.082 0.000 3.278 386 T HA 0.138 4.488 4.350 0.001 0.000 0.251 386 T C 0.052 174.859 174.700 0.178 0.000 1.039 386 T CA -0.172 62.029 62.100 0.168 0.000 0.935 386 T CB 0.125 69.066 68.868 0.122 0.000 1.034 386 T HN 0.191 nan 8.240 nan 0.000 0.575 387 Q N 2.754 122.676 119.800 0.205 0.000 2.288 387 Q HA 0.369 4.709 4.340 0.001 0.000 0.258 387 Q C -2.579 173.558 176.000 0.228 0.000 0.957 387 Q CA -2.509 53.420 55.803 0.210 0.000 0.919 387 Q CB 1.385 30.270 28.738 0.245 0.000 1.185 387 Q HN 0.283 nan 8.270 nan 0.000 0.408 388 P HA 0.082 nan 4.420 nan 0.000 0.272 388 P C -0.887 176.552 177.300 0.232 0.000 1.223 388 P CA -0.114 63.098 63.100 0.187 0.000 0.784 388 P CB 0.345 32.127 31.700 0.136 0.000 0.923 389 F N 3.424 123.437 119.950 0.106 0.000 2.388 389 F HA 0.457 4.984 4.527 0.001 0.000 0.358 389 F C -1.037 174.836 175.800 0.121 0.000 1.122 389 F CA -0.596 57.474 58.000 0.117 0.000 1.056 389 F CB 0.453 39.505 39.000 0.086 0.000 1.155 389 F HN 0.044 nan 8.300 nan 0.000 0.461 390 L N 6.687 127.862 121.223 -0.080 0.000 2.305 390 L HA 0.506 4.846 4.340 0.001 0.000 0.284 390 L C -1.199 175.708 176.870 0.061 0.000 1.013 390 L CA -0.699 54.172 54.840 0.052 0.000 0.819 390 L CB 1.440 43.515 42.059 0.026 0.000 1.227 390 L HN 0.674 nan 8.230 nan 0.000 0.417 391 H N 2.158 121.289 119.070 0.101 0.000 3.140 391 H HA 0.174 4.730 4.556 0.001 0.000 0.336 391 H C -0.684 174.788 175.328 0.240 0.000 1.142 391 H CA -0.654 55.471 56.048 0.128 0.000 1.308 391 H CB 1.253 31.135 29.762 0.200 0.000 1.970 391 H HN 0.595 nan 8.280 nan 0.000 0.521 392 D N 3.448 123.685 120.400 -0.271 0.000 2.955 392 D HA -0.178 4.462 4.640 0.001 0.000 0.226 392 D C 1.216 177.512 176.300 -0.007 0.000 1.178 392 D CA 2.607 56.531 54.000 -0.127 0.000 0.808 392 D CB -1.244 39.450 40.800 -0.177 0.000 1.099 392 D HN 1.206 nan 8.370 nan 0.000 0.421 393 G N -2.131 106.658 108.800 -0.019 0.000 2.194 393 G HA2 -0.328 3.632 3.960 0.001 0.000 0.236 393 G HA3 -0.328 3.632 3.960 0.001 0.000 0.236 393 G C 0.126 174.963 174.900 -0.105 0.000 0.987 393 G CA 0.151 45.190 45.100 -0.102 0.000 0.635 393 G HN 0.415 nan 8.290 nan 0.000 0.520 394 Y N 0.793 121.153 120.300 0.099 0.000 2.403 394 Y HA 0.683 5.234 4.550 0.001 0.000 0.323 394 Y C 0.581 176.558 175.900 0.127 0.000 1.226 394 Y CA -0.245 57.921 58.100 0.111 0.000 1.235 394 Y CB 1.866 40.391 38.460 0.108 0.000 1.248 394 Y HN 0.554 nan 8.280 nan 0.000 0.489 395 A N 1.866 124.858 122.820 0.286 0.000 2.411 395 A HA 0.699 5.020 4.320 0.001 0.000 0.285 395 A C -1.276 176.413 177.584 0.175 0.000 1.129 395 A CA -0.632 51.528 52.037 0.206 0.000 0.736 395 A CB 0.326 19.412 19.000 0.143 0.000 1.186 395 A HN 0.739 nan 8.150 nan 0.000 0.445 396 V N 0.653 120.666 119.914 0.166 0.000 2.823 396 V HA 1.019 5.139 4.120 0.001 0.000 0.312 396 V C -0.300 175.825 176.094 0.051 0.000 1.072 396 V CA -0.108 62.230 62.300 0.063 0.000 0.937 396 V CB 1.443 33.244 31.823 -0.037 0.000 1.013 396 V HN 1.752 nan 8.190 nan 0.000 0.430 397 S N 1.446 117.134 115.700 -0.020 0.000 2.567 397 S HA 0.615 5.085 4.470 0.001 0.000 0.270 397 S C -1.435 173.154 174.600 -0.018 0.000 1.152 397 S CA -0.910 57.296 58.200 0.010 0.000 0.835 397 S CB 0.692 63.961 63.200 0.114 0.000 1.115 397 S HN 0.939 nan 8.310 nan 0.000 0.459 398 W N 2.002 123.340 121.300 0.063 0.000 2.190 398 W HA 0.384 5.044 4.660 0.001 0.000 0.330 398 W C 1.733 178.281 176.519 0.048 0.000 1.299 398 W CA 0.085 57.462 57.345 0.054 0.000 1.215 398 W CB 0.484 29.979 29.460 0.059 0.000 1.147 398 W HN 0.953 nan 8.180 nan 0.000 0.563 399 N N 0.673 119.552 118.700 0.298 0.000 2.120 399 N HA -0.135 4.605 4.740 0.001 0.000 0.188 399 N C 0.438 176.040 175.510 0.154 0.000 1.024 399 N CA 1.766 54.923 53.050 0.177 0.000 0.852 399 N CB 0.114 38.688 38.487 0.145 0.000 1.003 399 N HN 0.455 nan 8.380 nan 0.000 0.424 400 T N -5.363 109.291 114.554 0.167 0.000 2.841 400 T HA 0.351 4.702 4.350 0.001 0.000 0.296 400 T C 0.989 175.724 174.700 0.058 0.000 1.166 400 T CA -0.551 61.605 62.100 0.095 0.000 1.007 400 T CB 0.974 69.877 68.868 0.057 0.000 1.253 400 T HN -0.239 nan 8.240 nan 0.000 0.511 401 V N 0.745 120.662 119.914 0.004 0.000 2.343 401 V HA -0.102 4.018 4.120 0.001 0.000 0.247 401 V C 2.815 178.840 176.094 -0.115 0.000 1.051 401 V CA 2.522 64.779 62.300 -0.070 0.000 1.036 401 V CB -0.964 30.828 31.823 -0.051 0.000 0.654 401 V HN 1.036 nan 8.190 nan 0.000 0.451 402 E N 0.554 120.716 120.200 -0.064 0.000 2.118 402 E HA -0.233 4.118 4.350 0.001 0.000 0.195 402 E C 1.849 178.388 176.600 -0.102 0.000 0.992 402 E CA 1.547 57.904 56.400 -0.070 0.000 0.804 402 E CB -0.393 29.282 29.700 -0.041 0.000 0.741 402 E HN 0.600 nan 8.360 nan 0.000 0.458 403 D N -0.425 119.930 120.400 -0.075 0.000 2.149 403 D HA -0.137 4.503 4.640 0.001 0.000 0.198 403 D C 1.758 177.817 176.300 -0.403 0.000 0.990 403 D CA 1.655 55.648 54.000 -0.013 0.000 0.839 403 D CB -0.314 40.642 40.800 0.260 0.000 0.948 403 D HN 0.340 nan 8.370 nan 0.000 0.460 404 S N -0.175 114.983 115.700 -0.903 0.000 2.607 404 S HA 0.014 4.484 4.470 0.001 0.000 0.224 404 S C 0.955 175.124 174.600 -0.718 0.000 0.969 404 S CA -0.052 57.109 58.200 -1.731 0.000 0.927 404 S CB -0.146 62.153 63.200 -1.502 0.000 0.772 404 S HN 0.122 nan 8.310 nan 0.000 0.533 405 I N 1.769 122.139 120.570 -0.334 0.000 2.354 405 I HA 0.427 4.597 4.170 0.001 0.000 0.292 405 I C -0.565 175.552 176.117 0.000 0.000 0.989 405 I CA -0.790 60.444 61.300 -0.110 0.000 1.188 405 I CB 1.676 39.645 38.000 -0.052 0.000 1.342 405 I HN 0.103 nan 8.210 nan 0.000 0.457 406 I N 6.845 127.387 120.570 -0.046 0.000 2.330 406 I HA 0.333 4.504 4.170 0.001 0.000 0.286 406 I C 0.198 176.318 176.117 0.006 0.000 1.025 406 I CA -0.551 60.701 61.300 -0.080 0.000 1.197 406 I CB 0.505 38.235 38.000 -0.451 0.000 1.358 406 I HN 0.477 nan 8.210 nan 0.000 0.467 407 R N 3.675 124.256 120.500 0.135 0.000 2.490 407 R HA 0.477 4.817 4.340 0.001 0.000 0.278 407 R C -0.013 176.387 176.300 0.168 0.000 1.069 407 R CA -0.266 55.952 56.100 0.196 0.000 1.080 407 R CB 1.577 32.049 30.300 0.287 0.000 1.030 407 R HN 0.469 nan 8.270 nan 0.000 0.491 408 T N -0.981 113.640 114.554 0.110 0.000 2.907 408 T HA 0.529 4.879 4.350 0.001 0.000 0.290 408 T C 0.420 175.161 174.700 0.069 0.000 1.066 408 T CA 0.338 62.412 62.100 -0.043 0.000 1.012 408 T CB 1.501 70.311 68.868 -0.097 0.000 1.184 408 T HN 0.769 nan 8.240 nan 0.000 0.522 409 G N 1.432 110.204 108.800 -0.047 0.000 2.130 409 G HA2 -0.056 3.905 3.960 0.001 0.000 0.216 409 G HA3 -0.056 3.905 3.960 0.001 0.000 0.216 409 G C -0.183 174.810 174.900 0.155 0.000 0.999 409 G CA 0.326 45.453 45.100 0.045 0.000 0.686 409 G HN 1.339 nan 8.290 nan 0.000 0.515 410 F N -1.979 117.949 119.950 -0.036 0.000 2.668 410 F HA 0.816 5.343 4.527 0.001 0.000 0.309 410 F C -0.647 175.133 175.800 -0.033 0.000 1.117 410 F CA -1.774 56.211 58.000 -0.024 0.000 0.951 410 F CB 1.136 40.131 39.000 -0.009 0.000 1.323 410 F HN 0.042 nan 8.300 nan 0.000 0.451 411 Q N 1.398 121.242 119.800 0.074 0.000 2.303 411 Q HA 0.682 5.023 4.340 0.001 0.000 0.257 411 Q C -0.070 176.027 176.000 0.161 0.000 0.941 411 Q CA 0.107 55.900 55.803 -0.018 0.000 0.931 411 Q CB 1.622 30.384 28.738 0.039 0.000 1.215 411 Q HN 1.197 nan 8.270 nan 0.000 0.437 412 G N 2.045 110.888 108.800 0.071 0.000 2.343 412 G HA2 0.069 4.029 3.960 0.001 0.000 0.289 412 G HA3 0.069 4.029 3.960 0.001 0.000 0.289 412 G C -1.637 173.432 174.900 0.281 0.000 1.295 412 G CA -0.830 44.447 45.100 0.295 0.000 0.869 412 G HN 0.416 nan 8.290 nan 0.000 0.522 413 E N -0.564 119.845 120.200 0.349 0.000 2.249 413 E HA 0.788 5.138 4.350 0.001 0.000 0.263 413 E C -0.170 176.623 176.600 0.321 0.000 0.950 413 E CA -0.406 56.169 56.400 0.291 0.000 0.827 413 E CB 1.860 31.685 29.700 0.209 0.000 1.220 413 E HN 1.204 nan 8.360 nan 0.000 0.411 414 S N -1.200 114.663 115.700 0.273 0.000 2.550 414 S HA 0.771 5.242 4.470 0.001 0.000 0.270 414 S C -0.451 174.205 174.600 0.094 0.000 1.145 414 S CA -0.794 57.536 58.200 0.217 0.000 0.852 414 S CB 1.773 65.203 63.200 0.383 0.000 1.119 414 S HN 0.547 nan 8.310 nan 0.000 0.465 415 G N 0.891 109.601 108.800 -0.151 0.000 2.495 415 G HA2 0.700 4.660 3.960 0.001 0.000 0.318 415 G HA3 0.700 4.660 3.960 0.001 0.000 0.318 415 G C -1.406 173.129 174.900 -0.608 0.000 1.257 415 G CA -0.631 44.316 45.100 -0.255 0.000 0.962 415 G HN 0.760 nan 8.290 nan 0.000 0.483 416 H N 1.728 120.633 119.070 -0.275 0.000 3.013 416 H HA 0.211 4.767 4.556 0.001 0.000 0.326 416 H C -1.086 174.258 175.328 0.028 0.000 0.973 416 H CA -0.653 55.399 56.048 0.006 0.000 1.369 416 H CB 2.158 32.015 29.762 0.158 0.000 1.598 416 H HN 0.436 nan 8.280 nan 0.000 0.518 417 D N 3.860 124.391 120.400 0.218 0.000 2.210 417 D HA 0.341 4.981 4.640 0.001 0.000 0.249 417 D C 0.352 176.756 176.300 0.173 0.000 1.078 417 D CA -0.113 53.997 54.000 0.184 0.000 0.875 417 D CB 2.188 43.097 40.800 0.182 0.000 1.175 417 D HN 0.431 nan 8.370 nan 0.000 0.440 418 I N 2.056 122.642 120.570 0.027 0.000 2.468 418 I HA 0.148 4.319 4.170 0.001 0.000 0.285 418 I C 0.122 176.215 176.117 -0.039 0.000 1.039 418 I CA -0.708 60.535 61.300 -0.095 0.000 1.074 418 I CB 1.633 39.453 38.000 -0.300 0.000 1.228 418 I HN -0.083 nan 8.210 nan 0.000 0.436 419 K N 6.591 126.991 120.400 -0.001 0.000 2.270 419 K HA 0.659 4.979 4.320 0.001 0.000 0.276 419 K C -0.825 175.793 176.600 0.030 0.000 1.023 419 K CA -0.099 56.209 56.287 0.036 0.000 0.955 419 K CB 1.320 33.844 32.500 0.041 0.000 0.975 419 K HN 0.450 nan 8.250 nan 0.000 0.471 420 I N 0.996 121.612 120.570 0.076 0.000 2.656 420 I HA 0.319 4.489 4.170 0.001 0.000 0.292 420 I C -0.345 175.866 176.117 0.157 0.000 1.144 420 I CA -0.568 60.786 61.300 0.090 0.000 1.038 420 I CB 2.486 40.515 38.000 0.048 0.000 1.244 420 I HN 0.592 nan 8.210 nan 0.000 0.420 421 T N 3.155 117.818 114.554 0.182 0.000 2.718 421 T HA 0.832 5.183 4.350 0.001 0.000 0.306 421 T C -2.004 172.819 174.700 0.205 0.000 1.485 421 T CA -0.387 61.828 62.100 0.191 0.000 0.997 421 T CB 1.892 70.860 68.868 0.167 0.000 1.504 421 T HN 0.777 nan 8.240 nan 0.000 0.497 422 A N 0.649 123.553 122.820 0.139 0.000 2.454 422 A HA 0.688 5.008 4.320 0.001 0.000 0.302 422 A C 0.808 178.410 177.584 0.029 0.000 1.079 422 A CA -0.004 52.063 52.037 0.049 0.000 0.731 422 A CB 1.603 20.569 19.000 -0.056 0.000 1.299 422 A HN 1.020 nan 8.150 nan 0.000 0.413 423 E N 0.944 121.143 120.200 -0.000 0.000 2.085 423 E HA -0.228 4.123 4.350 0.001 0.000 0.194 423 E C 0.960 177.561 176.600 0.001 0.000 0.994 423 E CA 2.212 58.616 56.400 0.007 0.000 0.801 423 E CB 0.017 29.717 29.700 0.000 0.000 0.743 423 E HN 0.679 nan 8.360 nan 0.000 0.453 424 N N -0.840 117.850 118.700 -0.017 0.000 2.961 424 N HA -0.003 4.738 4.740 0.001 0.000 0.155 424 N C -0.603 174.897 175.510 -0.017 0.000 1.557 424 N CA 1.060 54.101 53.050 -0.015 0.000 1.162 424 N CB 0.251 38.724 38.487 -0.023 0.000 1.038 424 N HN 0.132 nan 8.380 nan 0.000 0.489 425 T N 0.417 114.952 114.554 -0.032 0.000 2.802 425 T HA 0.394 4.744 4.350 0.001 0.000 0.305 425 T C -2.556 172.135 174.700 -0.014 0.000 1.053 425 T CA -1.052 61.028 62.100 -0.033 0.000 1.058 425 T CB 0.517 69.355 68.868 -0.049 0.000 0.988 425 T HN 0.156 nan 8.240 nan 0.000 0.539 426 P HA 0.348 nan 4.420 nan 0.000 0.270 426 P C -0.855 176.572 177.300 0.210 0.000 1.242 426 P CA -0.150 62.997 63.100 0.079 0.000 0.768 426 P CB 0.186 31.847 31.700 -0.065 0.000 0.820 427 L N 6.339 127.710 121.223 0.246 0.000 2.346 427 L HA 0.528 4.868 4.340 0.001 0.000 0.276 427 L C -2.071 175.015 176.870 0.360 0.000 1.006 427 L CA -2.582 52.416 54.840 0.264 0.000 0.817 427 L CB 2.465 44.482 42.059 -0.069 0.000 1.272 427 L HN 0.173 nan 8.230 nan 0.000 0.421 428 P HA 0.182 nan 4.420 nan 0.000 0.274 428 P C -1.085 176.238 177.300 0.038 0.000 1.237 428 P CA -0.311 62.684 63.100 -0.175 0.000 0.793 428 P CB 1.617 33.138 31.700 -0.298 0.000 0.977 429 I N 1.658 122.172 120.570 -0.094 0.000 2.420 429 I HA 0.169 4.340 4.170 0.001 0.000 0.282 429 I C 1.445 177.512 176.117 -0.084 0.000 1.019 429 I CA -0.817 60.428 61.300 -0.091 0.000 1.130 429 I CB 0.541 38.490 38.000 -0.085 0.000 1.262 429 I HN 0.419 nan 8.210 nan 0.000 0.454 430 A N 4.890 127.686 122.820 -0.040 0.000 1.930 430 A HA 0.402 4.723 4.320 0.001 0.000 0.217 430 A C 1.152 178.795 177.584 0.099 0.000 1.175 430 A CA 1.473 53.535 52.037 0.042 0.000 0.627 430 A CB -0.081 18.971 19.000 0.086 0.000 0.815 430 A HN 0.884 nan 8.150 nan 0.000 0.443 431 G N -3.058 105.805 108.800 0.105 0.000 2.360 431 G HA2 0.435 4.395 3.960 0.001 0.000 0.276 431 G HA3 0.435 4.395 3.960 0.001 0.000 0.276 431 G C -1.394 173.587 174.900 0.135 0.000 1.256 431 G CA 0.207 45.344 45.100 0.061 0.000 0.890 431 G HN 1.214 nan 8.290 nan 0.000 0.486 432 V N -0.124 119.877 119.914 0.144 0.000 2.932 432 V HA 0.738 4.859 4.120 0.001 0.000 0.307 432 V C -1.252 174.965 176.094 0.206 0.000 1.147 432 V CA -0.812 61.539 62.300 0.085 0.000 0.951 432 V CB 1.715 33.493 31.823 -0.075 0.000 1.031 432 V HN 0.806 nan 8.190 nan 0.000 0.426 433 L N 6.764 128.054 121.223 0.112 0.000 2.282 433 L HA 0.629 4.969 4.340 0.001 0.000 0.288 433 L C -0.785 176.116 176.870 0.051 0.000 1.033 433 L CA -0.373 54.529 54.840 0.102 0.000 0.807 433 L CB 1.457 43.516 42.059 -0.000 0.000 1.209 433 L HN 0.467 nan 8.230 nan 0.000 0.423 434 L N 5.381 126.654 121.223 0.083 0.000 2.385 434 L HA 0.551 4.891 4.340 0.001 0.000 0.273 434 L C -2.286 174.658 176.870 0.124 0.000 0.990 434 L CA -1.895 53.017 54.840 0.121 0.000 0.821 434 L CB 2.388 44.532 42.059 0.142 0.000 1.279 434 L HN 0.364 nan 8.230 nan 0.000 0.412 435 P HA 0.135 nan 4.420 nan 0.000 0.271 435 P C -0.786 176.501 177.300 -0.022 0.000 1.216 435 P CA -0.045 63.092 63.100 0.061 0.000 0.771 435 P CB 1.317 33.096 31.700 0.131 0.000 0.864 436 T N 3.920 118.462 114.554 -0.019 0.000 2.893 436 T HA 0.562 4.912 4.350 0.001 0.000 0.293 436 T C -0.182 174.478 174.700 -0.066 0.000 1.027 436 T CA -0.360 61.710 62.100 -0.049 0.000 0.988 436 T CB 0.833 69.714 68.868 0.022 0.000 1.043 436 T HN 0.244 nan 8.240 nan 0.000 0.461 437 I N 3.940 124.446 120.570 -0.107 0.000 2.466 437 I HA 0.299 4.469 4.170 0.001 0.000 0.279 437 I C -2.550 173.511 176.117 -0.094 0.000 1.033 437 I CA -2.446 58.795 61.300 -0.098 0.000 1.123 437 I CB 2.132 40.051 38.000 -0.135 0.000 1.237 437 I HN 0.279 nan 8.210 nan 0.000 0.460 438 P HA 0.044 nan 4.420 nan 0.000 0.261 438 P C 0.938 178.192 177.300 -0.076 0.000 1.183 438 P CA 1.048 64.117 63.100 -0.052 0.000 0.761 438 P CB 0.713 32.396 31.700 -0.028 0.000 0.785 439 G N 3.685 112.431 108.800 -0.090 0.000 2.527 439 G HA2 -0.310 3.650 3.960 0.001 0.000 0.218 439 G HA3 -0.310 3.650 3.960 0.001 0.000 0.218 439 G C 1.090 175.877 174.900 -0.189 0.000 1.177 439 G CA 0.353 45.382 45.100 -0.119 0.000 0.695 439 G HN 0.514 nan 8.290 nan 0.000 0.517 440 K N -0.716 119.569 120.400 -0.192 0.000 2.202 440 K HA 0.516 4.836 4.320 0.001 0.000 0.201 440 K C 0.263 176.690 176.600 -0.289 0.000 1.051 440 K CA 0.811 56.950 56.287 -0.248 0.000 0.977 440 K CB 0.631 32.991 32.500 -0.233 0.000 0.792 440 K HN 0.340 nan 8.250 nan 0.000 0.469 441 L N 2.128 123.201 121.223 -0.251 0.000 2.518 441 L HA 0.332 4.672 4.340 0.001 0.000 0.262 441 L C -2.053 174.727 176.870 -0.149 0.000 0.982 441 L CA -0.254 54.411 54.840 -0.293 0.000 0.873 441 L CB 1.356 43.143 42.059 -0.454 0.000 1.198 441 L HN -0.047 nan 8.230 nan 0.000 0.427 442 D N 2.780 123.177 120.400 -0.004 0.000 2.433 442 D HA 0.450 5.090 4.640 0.001 0.000 0.236 442 D C -0.708 175.766 176.300 0.289 0.000 1.026 442 D CA -0.348 53.728 54.000 0.127 0.000 0.884 442 D CB 3.072 43.943 40.800 0.118 0.000 1.384 442 D HN 0.143 nan 8.370 nan 0.000 0.477 443 V N 2.566 122.604 119.914 0.206 0.000 2.427 443 V HA 0.039 4.159 4.120 0.001 0.000 0.268 443 V C 0.803 176.929 176.094 0.054 0.000 1.046 443 V CA -0.569 61.787 62.300 0.093 0.000 0.970 443 V CB 0.373 32.204 31.823 0.013 0.000 1.001 443 V HN 0.393 nan 8.190 nan 0.000 0.476 444 N N 5.142 123.859 118.700 0.028 0.000 2.466 444 N HA 0.099 4.840 4.740 0.001 0.000 0.263 444 N C 1.097 176.597 175.510 -0.017 0.000 1.178 444 N CA 0.001 53.059 53.050 0.013 0.000 0.983 444 N CB 0.573 39.075 38.487 0.025 0.000 1.331 444 N HN 0.599 nan 8.380 nan 0.000 0.500 445 K N 0.982 121.372 120.400 -0.017 0.000 2.211 445 K HA -0.106 4.215 4.320 0.001 0.000 0.204 445 K C 1.578 178.172 176.600 -0.009 0.000 1.047 445 K CA 1.434 57.707 56.287 -0.022 0.000 0.935 445 K CB 0.184 32.671 32.500 -0.022 0.000 0.728 445 K HN 0.500 nan 8.250 nan 0.000 0.452 446 S N 1.181 116.879 115.700 -0.004 0.000 2.377 446 S HA -0.041 4.429 4.470 0.001 0.000 0.223 446 S C 1.740 176.366 174.600 0.044 0.000 1.030 446 S CA 0.816 59.020 58.200 0.007 0.000 0.970 446 S CB -0.028 63.167 63.200 -0.008 0.000 0.830 446 S HN 0.077 nan 8.310 nan 0.000 0.473 447 K N 1.603 122.043 120.400 0.067 0.000 2.393 447 K HA 0.273 4.593 4.320 0.001 0.000 0.193 447 K C -0.100 176.652 176.600 0.254 0.000 1.026 447 K CA 0.161 56.541 56.287 0.156 0.000 1.064 447 K CB -0.068 32.516 32.500 0.140 0.000 0.833 447 K HN 0.237 nan 8.250 nan 0.000 0.521 448 T N 2.153 116.771 114.554 0.106 0.000 2.832 448 T HA 0.206 4.557 4.350 0.001 0.000 0.296 448 T C -0.337 174.412 174.700 0.083 0.000 0.968 448 T CA -0.344 61.759 62.100 0.006 0.000 1.107 448 T CB 0.472 69.279 68.868 -0.101 0.000 0.916 448 T HN 0.409 nan 8.240 nan 0.000 0.517 449 H N 0.680 119.764 119.070 0.023 0.000 2.863 449 H HA 0.569 5.125 4.556 0.001 0.000 0.274 449 H C -1.820 173.513 175.328 0.008 0.000 1.457 449 H CA -1.050 54.998 56.048 -0.000 0.000 1.151 449 H CB 0.915 30.680 29.762 0.004 0.000 1.844 449 H HN 0.573 nan 8.280 nan 0.000 0.562 450 I N 1.578 122.238 120.570 0.151 0.000 2.548 450 I HA 0.324 4.494 4.170 0.001 0.000 0.287 450 I C -1.146 175.071 176.117 0.167 0.000 1.103 450 I CA -0.307 61.042 61.300 0.083 0.000 1.049 450 I CB 1.776 39.777 38.000 0.001 0.000 1.232 450 I HN 0.578 nan 8.210 nan 0.000 0.429 451 S N 6.464 122.270 115.700 0.176 0.000 2.422 451 S HA 0.436 4.907 4.470 0.001 0.000 0.298 451 S C -0.426 174.193 174.600 0.032 0.000 1.118 451 S CA -0.570 57.697 58.200 0.112 0.000 1.083 451 S CB 1.385 64.664 63.200 0.132 0.000 0.971 451 S HN 0.390 nan 8.310 nan 0.000 0.478 452 V N 4.781 124.686 119.914 -0.014 0.000 2.304 452 V HA 0.300 4.421 4.120 0.001 0.000 0.269 452 V C 0.180 176.183 176.094 -0.152 0.000 1.036 452 V CA -0.722 61.530 62.300 -0.080 0.000 0.840 452 V CB -0.073 31.737 31.823 -0.023 0.000 1.036 452 V HN 0.962 nan 8.190 nan 0.000 0.466 453 N N 4.205 122.689 118.700 -0.360 0.000 2.725 453 N HA -0.220 4.520 4.740 0.001 0.000 0.249 453 N C 1.178 176.627 175.510 -0.102 0.000 1.103 453 N CA 1.844 54.712 53.050 -0.303 0.000 0.707 453 N CB -1.185 37.193 38.487 -0.182 0.000 1.043 453 N HN 1.318 nan 8.380 nan 0.000 0.553 454 G N -0.872 107.894 108.800 -0.056 0.000 2.254 454 G HA2 -0.360 3.600 3.960 0.001 0.000 0.225 454 G HA3 -0.360 3.600 3.960 0.001 0.000 0.225 454 G C 0.114 175.004 174.900 -0.017 0.000 1.003 454 G CA 0.223 45.318 45.100 -0.009 0.000 0.622 454 G HN 0.602 nan 8.290 nan 0.000 0.507 455 R N 1.534 122.020 120.500 -0.024 0.000 2.345 455 R HA 0.345 4.686 4.340 0.001 0.000 0.331 455 R C 0.417 176.708 176.300 -0.015 0.000 1.067 455 R CA -0.137 55.951 56.100 -0.020 0.000 0.962 455 R CB 0.034 30.325 30.300 -0.014 0.000 0.987 455 R HN 0.274 nan 8.270 nan 0.000 0.451 456 K N 6.182 126.558 120.400 -0.040 0.000 2.315 456 K HA 0.107 4.427 4.320 0.001 0.000 0.291 456 K C -0.580 175.995 176.600 -0.042 0.000 1.074 456 K CA -0.117 56.132 56.287 -0.064 0.000 0.936 456 K CB 0.308 32.684 32.500 -0.206 0.000 1.049 456 K HN 0.541 nan 8.250 nan 0.000 0.471 457 I N 4.869 125.451 120.570 0.019 0.000 2.353 457 I HA 0.246 4.416 4.170 0.001 0.000 0.293 457 I C 0.494 176.635 176.117 0.040 0.000 0.992 457 I CA -0.768 60.542 61.300 0.016 0.000 1.268 457 I CB 1.404 39.411 38.000 0.013 0.000 1.387 457 I HN 0.519 nan 8.210 nan 0.000 0.478 458 R N 5.529 126.035 120.500 0.009 0.000 2.543 458 R HA 0.681 5.022 4.340 0.001 0.000 0.268 458 R C -0.664 175.628 176.300 -0.013 0.000 1.067 458 R CA -0.418 55.692 56.100 0.016 0.000 1.142 458 R CB 1.000 31.295 30.300 -0.007 0.000 1.110 458 R HN 0.527 nan 8.270 nan 0.000 0.549 459 M N 0.461 120.045 119.600 -0.027 0.000 2.591 459 M HA 0.442 4.923 4.480 0.001 0.000 0.306 459 M C -0.511 175.736 176.300 -0.088 0.000 1.190 459 M CA -0.675 54.579 55.300 -0.077 0.000 0.889 459 M CB 2.630 35.167 32.600 -0.105 0.000 1.728 459 M HN 0.237 nan 8.290 nan 0.000 0.458 460 R N 0.895 121.321 120.500 -0.124 0.000 2.215 460 R HA 0.484 4.824 4.340 0.001 0.000 0.337 460 R C -1.512 174.695 176.300 -0.155 0.000 1.010 460 R CA -0.301 55.732 56.100 -0.112 0.000 0.871 460 R CB 0.581 30.820 30.300 -0.103 0.000 1.134 460 R HN 0.700 nan 8.270 nan 0.000 0.477 461 c N 3.870 122.402 118.600 -0.113 0.000 2.319 461 c HA 0.532 5.102 4.570 0.001 0.000 0.335 461 c C 0.062 174.121 174.090 -0.051 0.000 1.274 461 c CA -0.784 55.481 56.329 -0.105 0.000 1.806 461 c CB 0.357 42.821 42.510 -0.077 0.000 2.329 461 c HN 0.829 nan 8.230 nan 0.000 0.524 462 R N 1.846 122.331 120.500 -0.025 0.000 2.621 462 R HA 0.743 5.084 4.340 0.001 0.000 0.284 462 R C -0.874 175.457 176.300 0.050 0.000 0.998 462 R CA -0.447 55.664 56.100 0.017 0.000 0.895 462 R CB 1.195 31.513 30.300 0.030 0.000 1.195 462 R HN 0.648 nan 8.270 nan 0.000 0.450 463 A N 5.197 128.042 122.820 0.040 0.000 2.475 463 A HA 0.148 4.469 4.320 0.001 0.000 0.293 463 A C 1.177 178.790 177.584 0.048 0.000 1.252 463 A CA -0.736 51.327 52.037 0.044 0.000 0.920 463 A CB -0.249 18.769 19.000 0.030 0.000 1.125 463 A HN 0.807 nan 8.150 nan 0.000 0.528 464 I N -0.471 120.139 120.570 0.066 0.000 3.444 464 I HA 0.078 4.249 4.170 0.001 0.000 0.287 464 I C -0.455 175.679 176.117 0.028 0.000 1.302 464 I CA -0.121 61.212 61.300 0.055 0.000 1.368 464 I CB -1.933 36.108 38.000 0.067 0.000 1.048 464 I HN 0.618 nan 8.210 nan 0.000 0.487 465 D N 1.621 122.037 120.400 0.026 0.000 10.695 465 D HA -0.078 4.562 4.640 0.001 0.000 0.330 465 D C 0.686 176.990 176.300 0.007 0.000 3.085 465 D CA 1.569 55.578 54.000 0.015 0.000 2.708 465 D CB -0.964 39.843 40.800 0.011 0.000 1.181 465 D HN 0.691 nan 8.370 nan 0.000 0.923 466 G N 1.589 110.392 108.800 0.005 0.000 2.157 466 G HA2 -0.005 3.955 3.960 0.001 0.000 0.114 466 G HA3 -0.005 3.955 3.960 0.001 0.000 0.114 466 G C 0.062 174.964 174.900 0.004 0.000 1.041 466 G CA 0.354 45.454 45.100 0.000 0.000 0.714 466 G HN 0.671 nan 8.290 nan 0.000 0.492 467 D N -1.710 118.694 120.400 0.006 0.000 2.772 467 D HA -0.130 4.510 4.640 0.001 0.000 0.233 467 D C 0.297 176.606 176.300 0.016 0.000 1.143 467 D CA 1.652 55.655 54.000 0.006 0.000 0.700 467 D CB -1.050 39.750 40.800 0.000 0.000 1.076 467 D HN 1.038 nan 8.370 nan 0.000 0.430 468 V N -0.480 119.449 119.914 0.025 0.000 2.888 468 V HA 0.579 4.699 4.120 0.001 0.000 0.309 468 V C 0.342 176.473 176.094 0.061 0.000 1.114 468 V CA -0.708 61.617 62.300 0.041 0.000 0.940 468 V CB 2.613 34.452 31.823 0.027 0.000 1.021 468 V HN 0.012 nan 8.190 nan 0.000 0.426 469 T N 4.708 119.312 114.554 0.083 0.000 2.779 469 T HA 0.528 4.878 4.350 0.001 0.000 0.280 469 T C -0.969 173.818 174.700 0.146 0.000 0.987 469 T CA -0.138 62.016 62.100 0.091 0.000 0.966 469 T CB 0.800 69.708 68.868 0.067 0.000 0.933 469 T HN 0.431 nan 8.240 nan 0.000 0.442 470 F N 3.865 123.801 119.950 -0.024 0.000 2.404 470 F HA 0.557 5.084 4.527 0.001 0.000 0.354 470 F C -0.526 175.251 175.800 -0.039 0.000 1.122 470 F CA -1.816 56.160 58.000 -0.039 0.000 1.080 470 F CB 0.065 39.042 39.000 -0.038 0.000 1.131 470 F HN 0.490 nan 8.300 nan 0.000 0.471 471 c N 6.556 124.860 118.600 -0.492 0.000 2.355 471 c HA 0.710 5.280 4.570 0.001 0.000 0.332 471 c C 0.009 173.587 174.090 -0.854 0.000 1.255 471 c CA -0.789 55.229 56.329 -0.520 0.000 1.792 471 c CB 1.221 43.569 42.510 -0.270 0.000 2.300 471 c HN 0.812 nan 8.230 nan 0.000 0.515 472 R N 2.728 122.836 120.500 -0.652 0.000 2.740 472 R HA 0.535 4.875 4.340 0.001 0.000 0.282 472 R C -2.773 173.376 176.300 -0.251 0.000 0.969 472 R CA -1.410 54.390 56.100 -0.500 0.000 0.918 472 R CB 1.994 32.054 30.300 -0.399 0.000 1.175 472 R HN 0.503 nan 8.270 nan 0.000 0.464 473 P HA 0.085 nan 4.420 nan 0.000 0.275 473 P C -0.351 176.903 177.300 -0.077 0.000 1.227 473 P CA -0.263 62.776 63.100 -0.101 0.000 0.781 473 P CB 1.169 32.822 31.700 -0.078 0.000 0.906 474 K N 1.299 121.666 120.400 -0.055 0.000 2.147 474 K HA -0.028 4.293 4.320 0.001 0.000 0.205 474 K C 0.912 177.497 176.600 -0.024 0.000 1.049 474 K CA 1.188 57.451 56.287 -0.039 0.000 0.936 474 K CB -0.277 32.204 32.500 -0.030 0.000 0.722 474 K HN 0.656 nan 8.250 nan 0.000 0.446 475 S N -0.769 114.921 115.700 -0.018 0.000 2.599 475 S HA 0.607 5.078 4.470 0.001 0.000 0.287 475 S C -2.944 171.655 174.600 -0.002 0.000 1.105 475 S CA -2.052 56.148 58.200 -0.000 0.000 0.899 475 S CB 1.920 65.127 63.200 0.011 0.000 1.100 475 S HN -0.219 nan 8.310 nan 0.000 0.482 476 P HA 0.198 nan 4.420 nan 0.000 0.262 476 P C -1.131 176.168 177.300 -0.002 0.000 1.182 476 P CA -0.213 62.886 63.100 -0.001 0.000 0.761 476 P CB 0.260 32.029 31.700 0.117 0.000 0.795 477 V N 5.270 125.111 119.914 -0.121 0.000 2.357 477 V HA 0.339 4.459 4.120 0.001 0.000 0.284 477 V C -0.618 175.372 176.094 -0.173 0.000 1.018 477 V CA -0.356 61.903 62.300 -0.069 0.000 0.841 477 V CB 0.322 32.110 31.823 -0.058 0.000 0.991 477 V HN 0.411 nan 8.190 nan 0.000 0.437 478 Y N 3.453 123.783 120.300 0.049 0.000 2.409 478 Y HA 0.734 5.284 4.550 0.001 0.000 0.343 478 Y C 0.108 176.047 175.900 0.064 0.000 0.973 478 Y CA -0.948 57.195 58.100 0.071 0.000 1.064 478 Y CB 2.347 40.836 38.460 0.048 0.000 1.207 478 Y HN 0.541 nan 8.280 nan 0.000 0.452 479 V N -0.031 120.034 119.914 0.251 0.000 2.960 479 V HA 1.128 5.249 4.120 0.001 0.000 0.315 479 V C -0.183 176.003 176.094 0.153 0.000 1.087 479 V CA -0.331 62.077 62.300 0.180 0.000 0.982 479 V CB 1.534 33.471 31.823 0.191 0.000 1.039 479 V HN 1.011 nan 8.190 nan 0.000 0.437 480 G N 0.936 109.801 108.800 0.109 0.000 2.325 480 G HA2 0.204 4.165 3.960 0.001 0.000 0.295 480 G HA3 0.204 4.165 3.960 0.001 0.000 0.295 480 G C -1.366 173.571 174.900 0.062 0.000 1.274 480 G CA -0.594 44.545 45.100 0.066 0.000 0.857 480 G HN 1.014 nan 8.290 nan 0.000 0.499 481 N N 0.741 119.464 118.700 0.039 0.000 2.434 481 N HA 0.408 5.148 4.740 0.001 0.000 0.268 481 N C 1.395 176.932 175.510 0.045 0.000 1.256 481 N CA 1.964 55.038 53.050 0.040 0.000 0.914 481 N CB 0.474 38.975 38.487 0.023 0.000 1.088 481 N HN 2.041 nan 8.380 nan 0.000 0.478 482 G N 1.890 110.728 108.800 0.064 0.000 2.199 482 G HA2 -0.223 3.737 3.960 0.001 0.000 0.254 482 G HA3 -0.223 3.737 3.960 0.001 0.000 0.254 482 G C -0.402 174.540 174.900 0.071 0.000 0.982 482 G CA 0.427 45.567 45.100 0.066 0.000 0.632 482 G HN 0.623 nan 8.290 nan 0.000 0.529 483 V N 3.326 123.285 119.914 0.074 0.000 2.483 483 V HA 0.710 4.830 4.120 0.001 0.000 0.297 483 V C 0.118 176.263 176.094 0.085 0.000 1.027 483 V CA -0.441 61.882 62.300 0.039 0.000 0.855 483 V CB 1.530 33.375 31.823 0.036 0.000 0.995 483 V HN 0.678 nan 8.190 nan 0.000 0.424 484 H N 2.996 122.105 119.070 0.065 0.000 2.894 484 H HA 0.949 5.505 4.556 0.001 0.000 0.368 484 H C -0.952 174.413 175.328 0.063 0.000 1.181 484 H CA -0.901 55.187 56.048 0.067 0.000 1.146 484 H CB 2.607 32.403 29.762 0.057 0.000 1.839 484 H HN 0.723 nan 8.280 nan 0.000 0.557 485 A N 1.260 124.193 122.820 0.188 0.000 2.515 485 A HA 0.422 4.742 4.320 0.001 0.000 0.296 485 A C -1.211 176.492 177.584 0.198 0.000 1.094 485 A CA -0.862 51.249 52.037 0.123 0.000 0.718 485 A CB 1.845 20.881 19.000 0.060 0.000 1.307 485 A HN 0.800 nan 8.150 nan 0.000 0.408 486 N N 0.533 119.322 118.700 0.147 0.000 2.524 486 N HA 0.463 5.203 4.740 0.001 0.000 0.261 486 N C -1.370 174.165 175.510 0.042 0.000 0.998 486 N CA -0.395 52.722 53.050 0.112 0.000 0.915 486 N CB 1.094 39.666 38.487 0.140 0.000 1.187 486 N HN 0.595 nan 8.380 nan 0.000 0.507 487 L N 4.017 125.232 121.223 -0.014 0.000 2.278 487 L HA 0.362 4.703 4.340 0.001 0.000 0.287 487 L C -0.843 175.966 176.870 -0.101 0.000 1.072 487 L CA -0.301 54.487 54.840 -0.087 0.000 0.819 487 L CB -0.078 41.906 42.059 -0.125 0.000 1.176 487 L HN 0.674 nan 8.230 nan 0.000 0.435 488 H N 4.067 122.933 119.070 -0.339 0.000 2.623 488 H HA 0.547 5.104 4.556 0.001 0.000 0.299 488 H C -1.236 173.902 175.328 -0.317 0.000 1.052 488 H CA -0.594 55.248 56.048 -0.343 0.000 1.231 488 H CB 0.935 30.353 29.762 -0.573 0.000 1.389 488 H HN 0.463 nan 8.280 nan 0.000 0.469 489 V N 4.695 124.278 119.914 -0.553 0.000 2.407 489 V HA 0.570 4.690 4.120 0.001 0.000 0.278 489 V C 0.229 175.928 176.094 -0.658 0.000 1.037 489 V CA -0.303 61.662 62.300 -0.558 0.000 0.900 489 V CB 0.921 32.439 31.823 -0.509 0.000 0.983 489 V HN 0.975 nan 8.190 nan 0.000 0.459 490 A N 5.587 128.085 122.820 -0.537 0.000 2.303 490 A HA 0.858 5.178 4.320 0.001 0.000 0.320 490 A C -1.029 176.372 177.584 -0.305 0.000 1.192 490 A CA -0.321 51.532 52.037 -0.307 0.000 0.821 490 A CB 0.449 19.399 19.000 -0.084 0.000 1.188 490 A HN 0.562 nan 8.150 nan 0.000 0.492 491 F N 1.484 121.468 119.950 0.056 0.000 2.458 491 F HA 0.458 4.985 4.527 0.001 0.000 0.330 491 F C 0.615 176.465 175.800 0.084 0.000 1.082 491 F CA -0.267 57.744 58.000 0.018 0.000 0.995 491 F CB 1.614 40.576 39.000 -0.064 0.000 1.170 491 F HN 0.683 nan 8.300 nan 0.000 0.478 492 H N 2.818 121.994 119.070 0.177 0.000 2.589 492 H HA 0.547 5.103 4.556 0.001 0.000 0.351 492 H C -1.110 174.205 175.328 -0.022 0.000 1.074 492 H CA -0.981 55.105 56.048 0.063 0.000 1.203 492 H CB 1.277 31.068 29.762 0.048 0.000 1.558 492 H HN 0.652 nan 8.280 nan 0.000 0.522 493 R N 3.194 123.401 120.500 -0.489 0.000 2.288 493 R HA 0.194 4.535 4.340 0.001 0.000 0.326 493 R C 0.549 176.450 176.300 -0.667 0.000 0.959 493 R CA -0.386 55.374 56.100 -0.565 0.000 0.834 493 R CB 1.477 31.461 30.300 -0.527 0.000 1.157 493 R HN 0.566 nan 8.270 nan 0.000 0.470 494 S N 0.459 115.784 115.700 -0.625 0.000 2.414 494 S HA -0.054 4.416 4.470 0.001 0.000 0.227 494 S C 0.679 175.177 174.600 -0.170 0.000 1.022 494 S CA 0.814 58.815 58.200 -0.332 0.000 0.958 494 S CB 0.194 63.279 63.200 -0.191 0.000 0.797 494 S HN 0.735 nan 8.310 nan 0.000 0.493 495 S N 0.184 115.768 115.700 -0.194 0.000 2.599 495 S HA 0.442 4.913 4.470 0.001 0.000 0.287 495 S C 0.308 174.813 174.600 -0.157 0.000 1.105 495 S CA -0.497 57.624 58.200 -0.132 0.000 0.899 495 S CB 1.892 65.029 63.200 -0.105 0.000 1.100 495 S HN 0.128 nan 8.310 nan 0.000 0.482 496 S N -0.646 114.998 115.700 -0.093 0.000 2.701 496 S HA 0.128 4.598 4.470 0.001 0.000 0.220 496 S C 0.288 174.842 174.600 -0.077 0.000 0.954 496 S CA -0.320 57.839 58.200 -0.070 0.000 0.936 496 S CB -0.592 62.614 63.200 0.009 0.000 0.777 496 S HN 0.815 nan 8.310 nan 0.000 0.518 497 E N 1.846 121.981 120.200 -0.109 0.000 2.290 497 E HA 0.189 4.539 4.350 0.001 0.000 0.277 497 E C -0.547 175.948 176.600 -0.175 0.000 1.035 497 E CA -0.422 55.907 56.400 -0.117 0.000 0.873 497 E CB 0.495 30.122 29.700 -0.122 0.000 1.029 497 E HN 0.184 nan 8.360 nan 0.000 0.419 498 K N 2.980 123.283 120.400 -0.162 0.000 2.380 498 K HA 0.148 4.469 4.320 0.001 0.000 0.267 498 K C -0.210 176.180 176.600 -0.350 0.000 0.990 498 K CA 0.163 56.340 56.287 -0.185 0.000 0.946 498 K CB 0.492 32.947 32.500 -0.075 0.000 0.937 498 K HN 0.455 nan 8.250 nan 0.000 0.491 499 I N 3.398 123.817 120.570 -0.251 0.000 2.352 499 I HA 0.076 4.246 4.170 0.001 0.000 0.290 499 I C 0.228 176.258 176.117 -0.145 0.000 1.036 499 I CA -0.237 60.917 61.300 -0.243 0.000 1.336 499 I CB 0.465 38.367 38.000 -0.164 0.000 1.407 499 I HN 0.560 nan 8.210 nan 0.000 0.497 500 H N 3.155 122.210 119.070 -0.026 0.000 2.547 500 H HA 0.112 4.668 4.556 0.001 0.000 0.362 500 H C 1.233 176.559 175.328 -0.004 0.000 1.181 500 H CA -0.436 55.605 56.048 -0.012 0.000 1.376 500 H CB 1.076 30.831 29.762 -0.013 0.000 1.488 500 H HN 0.655 nan 8.280 nan 0.000 0.583 501 S N 0.871 116.656 115.700 0.142 0.000 2.383 501 S HA -0.157 4.313 4.470 0.001 0.000 0.227 501 S C 0.749 175.386 174.600 0.061 0.000 1.026 501 S CA 0.912 59.158 58.200 0.077 0.000 0.981 501 S CB -0.306 62.926 63.200 0.053 0.000 0.818 501 S HN 0.580 nan 8.310 nan 0.000 0.472 502 N N 1.667 120.406 118.700 0.066 0.000 3.259 502 N HA 0.357 5.097 4.740 0.001 0.000 0.308 502 N C 0.433 175.979 175.510 0.059 0.000 1.334 502 N CA -0.050 53.026 53.050 0.044 0.000 1.202 502 N CB 0.342 38.842 38.487 0.021 0.000 1.485 502 N HN 0.682 nan 8.380 nan 0.000 0.549 503 E N -0.343 119.889 120.200 0.053 0.000 2.586 503 E HA 0.105 4.455 4.350 0.001 0.000 0.225 503 E C -0.519 176.091 176.600 0.018 0.000 1.064 503 E CA -0.249 56.173 56.400 0.037 0.000 1.695 503 E CB 0.279 30.004 29.700 0.041 0.000 2.917 503 E HN 0.161 nan 8.360 nan 0.000 1.096 504 I N 2.553 123.139 120.570 0.027 0.000 2.416 504 I HA 0.079 4.249 4.170 0.001 0.000 0.288 504 I C 1.138 177.275 176.117 0.034 0.000 1.051 504 I CA 0.368 61.689 61.300 0.034 0.000 1.375 504 I CB 1.442 39.487 38.000 0.074 0.000 1.407 504 I HN 0.299 nan 8.210 nan 0.000 0.516 505 S N 4.033 119.751 115.700 0.031 0.000 2.335 505 S HA 0.011 4.481 4.470 0.001 0.000 0.217 505 S C 1.055 175.664 174.600 0.015 0.000 1.032 505 S CA 0.588 58.800 58.200 0.020 0.000 0.985 505 S CB -0.398 62.811 63.200 0.015 0.000 0.896 505 S HN 0.625 nan 8.310 nan 0.000 0.445 506 S N 1.214 116.929 115.700 0.026 0.000 2.621 506 S HA 0.398 4.868 4.470 0.001 0.000 0.302 506 S C -0.425 174.109 174.600 -0.110 0.000 1.093 506 S CA -0.486 57.702 58.200 -0.021 0.000 1.017 506 S CB 1.394 64.583 63.200 -0.019 0.000 1.077 506 S HN 0.591 nan 8.310 nan 0.000 0.517 507 D N 0.848 121.073 120.400 -0.291 0.000 2.501 507 D HA 0.158 4.799 4.640 0.001 0.000 0.226 507 D C -0.156 175.522 176.300 -1.036 0.000 1.198 507 D CA -0.262 53.267 54.000 -0.785 0.000 0.830 507 D CB 0.055 40.653 40.800 -0.336 0.000 1.014 507 D HN 0.334 nan 8.370 nan 0.000 0.496 508 S N -0.612 114.738 115.700 -0.583 0.000 2.607 508 S HA 0.636 5.106 4.470 0.001 0.000 0.273 508 S C -0.761 173.819 174.600 -0.033 0.000 1.148 508 S CA -0.918 57.028 58.200 -0.422 0.000 0.833 508 S CB 1.865 64.542 63.200 -0.871 0.000 1.130 508 S HN 0.129 nan 8.310 nan 0.000 0.470 509 I N 1.129 121.653 120.570 -0.077 0.000 2.404 509 I HA 0.563 4.733 4.170 0.001 0.000 0.293 509 I C 0.406 176.356 176.117 -0.279 0.000 0.992 509 I CA -0.649 60.609 61.300 -0.070 0.000 1.149 509 I CB 1.888 39.867 38.000 -0.036 0.000 1.315 509 I HN 0.958 nan 8.210 nan 0.000 0.446 510 G N 6.085 114.755 108.800 -0.216 0.000 2.468 510 G HA2 0.500 4.460 3.960 0.001 0.000 0.320 510 G HA3 0.500 4.460 3.960 0.001 0.000 0.320 510 G C -0.702 174.065 174.900 -0.221 0.000 1.137 510 G CA -0.264 44.677 45.100 -0.266 0.000 0.984 510 G HN 0.335 nan 8.290 nan 0.000 0.462 511 V N 4.091 123.831 119.914 -0.291 0.000 2.432 511 V HA 0.234 4.354 4.120 0.001 0.000 0.275 511 V C -0.243 175.696 176.094 -0.258 0.000 1.043 511 V CA -0.709 61.443 62.300 -0.247 0.000 0.925 511 V CB 1.278 32.929 31.823 -0.287 0.000 0.985 511 V HN 0.448 nan 8.190 nan 0.000 0.466 512 L N 5.429 126.543 121.223 -0.182 0.000 2.275 512 L HA 0.635 4.975 4.340 0.001 0.000 0.288 512 L C 0.826 177.547 176.870 -0.247 0.000 1.046 512 L CA 0.607 55.333 54.840 -0.191 0.000 0.805 512 L CB 0.803 42.804 42.059 -0.097 0.000 1.193 512 L HN 0.711 nan 8.230 nan 0.000 0.426 513 G N 2.482 111.063 108.800 -0.366 0.000 2.882 513 G HA2 0.234 4.194 3.960 0.001 0.000 0.164 513 G HA3 0.234 4.194 3.960 0.001 0.000 0.164 513 G C -0.449 174.401 174.900 -0.083 0.000 1.429 513 G CA -0.282 44.581 45.100 -0.395 0.000 1.059 513 G HN 0.507 nan 8.290 nan 0.000 0.581 514 Y N -0.578 119.821 120.300 0.164 0.000 2.385 514 Y HA 0.442 4.992 4.550 0.001 0.000 0.346 514 Y C 0.518 176.457 175.900 0.065 0.000 1.270 514 Y CA -0.976 57.194 58.100 0.118 0.000 1.472 514 Y CB 0.384 38.937 38.460 0.154 0.000 1.354 514 Y HN 0.492 nan 8.280 nan 0.000 0.611 515 Q N 2.763 122.747 119.800 0.306 0.000 2.271 515 Q HA 0.355 4.696 4.340 0.001 0.000 0.258 515 Q C -1.587 174.558 176.000 0.242 0.000 0.936 515 Q CA -1.012 54.902 55.803 0.185 0.000 0.909 515 Q CB 0.908 29.708 28.738 0.103 0.000 1.253 515 Q HN 0.850 nan 8.270 nan 0.000 0.440 516 K N 2.444 122.957 120.400 0.189 0.000 2.358 516 K HA 0.359 4.680 4.320 0.001 0.000 0.260 516 K C -0.780 175.871 176.600 0.085 0.000 0.956 516 K CA -0.806 55.581 56.287 0.166 0.000 0.834 516 K CB 1.581 34.209 32.500 0.214 0.000 1.102 516 K HN 0.358 nan 8.250 nan 0.000 0.431 517 T N 2.218 116.811 114.554 0.066 0.000 4.309 517 T HA 0.062 4.412 4.350 0.001 0.000 0.242 517 T C 0.286 175.010 174.700 0.041 0.000 1.142 517 T CA -0.324 61.804 62.100 0.047 0.000 1.042 517 T CB -0.415 68.481 68.868 0.046 0.000 1.366 517 T HN 0.397 nan 8.240 nan 0.000 0.942 518 V N 1.346 121.279 119.914 0.031 0.000 3.262 518 V HA 0.269 4.390 4.120 0.001 0.000 0.313 518 V C 0.979 177.055 176.094 -0.031 0.000 1.070 518 V CA -0.345 61.965 62.300 0.017 0.000 1.049 518 V CB 1.404 33.242 31.823 0.025 0.000 1.157 518 V HN 0.761 nan 8.190 nan 0.000 0.454 519 D N 1.686 122.056 120.400 -0.050 0.000 2.782 519 D HA -0.300 4.341 4.640 0.001 0.000 0.231 519 D C 0.799 176.833 176.300 -0.443 0.000 1.163 519 D CA 1.950 55.843 54.000 -0.178 0.000 0.680 519 D CB -1.294 39.392 40.800 -0.191 0.000 1.062 519 D HN 1.376 nan 8.370 nan 0.000 0.425 520 H N -5.417 113.662 119.070 0.015 0.000 3.100 520 H HA -0.226 4.330 4.556 0.001 0.000 0.271 520 H C -0.634 174.701 175.328 0.010 0.000 1.116 520 H CA 1.676 57.732 56.048 0.012 0.000 1.177 520 H CB -2.228 27.540 29.762 0.010 0.000 1.294 520 H HN 0.218 nan 8.280 nan 0.000 0.334 521 T N 1.482 115.956 114.554 -0.134 0.000 2.930 521 T HA 0.319 4.669 4.350 0.001 0.000 0.313 521 T C -0.139 174.534 174.700 -0.046 0.000 1.019 521 T CA -0.666 61.383 62.100 -0.085 0.000 1.004 521 T CB 1.152 69.925 68.868 -0.159 0.000 0.987 521 T HN 0.590 nan 8.240 nan 0.000 0.456 522 K N 2.186 122.581 120.400 -0.010 0.000 2.416 522 K HA 0.583 4.903 4.320 0.001 0.000 0.283 522 K C -0.492 176.099 176.600 -0.016 0.000 1.037 522 K CA -0.528 55.760 56.287 0.001 0.000 0.995 522 K CB 0.916 33.425 32.500 0.016 0.000 0.938 522 K HN 0.280 nan 8.250 nan 0.000 0.475 523 V N 2.138 122.046 119.914 -0.010 0.000 3.159 523 V HA 0.306 4.426 4.120 0.001 0.000 0.308 523 V C -1.260 174.819 176.094 -0.026 0.000 1.190 523 V CA -1.087 61.194 62.300 -0.032 0.000 1.037 523 V CB 2.448 34.249 31.823 -0.036 0.000 1.060 523 V HN 1.009 nan 8.190 nan 0.000 0.437 524 N N 1.605 120.265 118.700 -0.066 0.000 2.492 524 N HA 0.306 5.047 4.740 0.001 0.000 0.289 524 N C -0.571 174.858 175.510 -0.135 0.000 1.133 524 N CA -0.254 52.739 53.050 -0.095 0.000 0.961 524 N CB 1.763 40.176 38.487 -0.122 0.000 1.186 524 N HN 0.655 nan 8.380 nan 0.000 0.493 525 S N 0.659 116.205 115.700 -0.257 0.000 2.537 525 S HA -0.003 4.467 4.470 0.001 0.000 0.286 525 S C -0.067 174.441 174.600 -0.153 0.000 1.299 525 S CA 0.036 58.082 58.200 -0.256 0.000 1.067 525 S CB 0.092 62.958 63.200 -0.557 0.000 0.864 525 S HN 0.424 nan 8.310 nan 0.000 0.494 526 K N 5.115 125.510 120.400 -0.008 0.000 2.307 526 K HA 0.487 4.807 4.320 0.001 0.000 0.263 526 K C -1.346 175.168 176.600 -0.143 0.000 0.973 526 K CA -0.585 55.635 56.287 -0.112 0.000 0.846 526 K CB 0.621 33.048 32.500 -0.122 0.000 1.100 526 K HN 0.647 nan 8.250 nan 0.000 0.438 527 L N 3.505 124.515 121.223 -0.355 0.000 2.318 527 L HA 0.360 4.701 4.340 0.001 0.000 0.277 527 L C -0.612 175.704 176.870 -0.923 0.000 1.008 527 L CA -0.736 53.719 54.840 -0.642 0.000 0.846 527 L CB 1.788 43.658 42.059 -0.316 0.000 1.220 527 L HN 0.559 nan 8.230 nan 0.000 0.423 528 S N 4.408 119.176 115.700 -1.553 0.000 2.541 528 S HA 0.681 5.151 4.470 0.001 0.000 0.283 528 S C -0.444 173.589 174.600 -0.944 0.000 1.196 528 S CA -0.670 56.856 58.200 -1.123 0.000 1.062 528 S CB 1.847 64.395 63.200 -1.088 0.000 1.009 528 S HN 0.275 nan 8.310 nan 0.000 0.502 529 L N 3.343 124.085 121.223 -0.801 0.000 2.372 529 L HA 0.519 4.859 4.340 0.001 0.000 0.274 529 L C -1.149 175.526 176.870 -0.325 0.000 0.988 529 L CA -0.287 54.233 54.840 -0.533 0.000 0.833 529 L CB 0.620 42.094 42.059 -0.976 0.000 1.236 529 L HN 0.596 nan 8.230 nan 0.000 0.410 530 F N 4.365 124.344 119.950 0.049 0.000 2.394 530 F HA 0.533 5.060 4.527 0.001 0.000 0.340 530 F C 0.523 176.411 175.800 0.146 0.000 1.105 530 F CA -0.524 57.397 58.000 -0.131 0.000 1.124 530 F CB 0.888 39.424 39.000 -0.774 0.000 1.145 530 F HN 0.344 nan 8.300 nan 0.000 0.505 531 F N -0.852 119.229 119.950 0.219 0.000 2.631 531 F HA 0.847 5.374 4.527 0.001 0.000 0.350 531 F C -0.994 174.811 175.800 0.008 0.000 1.080 531 F CA -1.480 56.529 58.000 0.015 0.000 1.026 531 F CB 1.090 40.075 39.000 -0.025 0.000 1.347 531 F HN 0.375 nan 8.300 nan 0.000 0.501 532 E N 1.092 121.452 120.200 0.267 0.000 2.275 532 E HA 0.407 4.758 4.350 0.001 0.000 0.270 532 E C -1.336 175.377 176.600 0.189 0.000 0.882 532 E CA -0.906 55.603 56.400 0.183 0.000 0.758 532 E CB 2.615 32.365 29.700 0.083 0.000 1.195 532 E HN 0.364 nan 8.360 nan 0.000 0.419 533 I N 2.918 123.593 120.570 0.176 0.000 2.395 533 I HA 0.337 4.508 4.170 0.001 0.000 0.289 533 I C 0.296 176.453 176.117 0.067 0.000 1.023 533 I CA -0.095 61.263 61.300 0.096 0.000 1.350 533 I CB 0.355 38.402 38.000 0.079 0.000 1.409 533 I HN 0.457 nan 8.210 nan 0.000 0.507 534 K N 3.054 123.487 120.400 0.055 0.000 2.430 534 K HA 0.714 5.034 4.320 0.001 0.000 0.268 534 K C -0.495 176.144 176.600 0.066 0.000 1.043 534 K CA -0.757 55.564 56.287 0.056 0.000 0.899 534 K CB 2.096 34.625 32.500 0.049 0.000 1.472 534 K HN 0.637 nan 8.250 nan 0.000 0.451 535 S N 0.000 115.736 115.700 0.059 0.000 2.498 535 S HA 0.000 4.470 4.470 0.001 0.000 0.327 535 S CA 0.000 58.238 58.200 0.063 0.000 1.107 535 S CB 0.000 63.249 63.200 0.081 0.000 0.593 535 S HN 0.000 nan 8.310 nan 0.000 0.517