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 1oyp_1_C DATA FIRST_RESID 1 DATA SEQUENCE MRHDGRQHDE LRPITFDLDF ISHPEGSVLI TAGNTKVICN ASVEDRVPPF DATA SEQUENCE LRGGGKGWIT AEYSMLXXXX XXXXXXXXXX XXXSGRTMEI QRLIGRALRA DATA SEQUENCE VVDLEKLGER TIWIDCDVIQ ADGGTRTASI TGAFLAMAIA IGKLIKAGTI DATA SEQUENCE KTNPITDFLA AISVGIDKEQ GILLDLNYEE DSSAEVDMNV IMTGSGRFVE DATA SEQUENCE LQGTGEEATF SREDLNGLLG LAEKGIQELI DKQKEVLGDS LPE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.341 176.300 0.069 0.000 1.140 1 M CA 0.000 55.327 55.300 0.045 0.000 0.988 1 M CB 0.000 32.607 32.600 0.011 0.000 1.302 2 R N 0.170 120.727 120.500 0.096 0.000 2.457 2 R HA 0.355 4.695 4.340 -0.001 0.000 0.284 2 R C 0.274 176.645 176.300 0.119 0.000 1.024 2 R CA -0.388 55.800 56.100 0.147 0.000 1.025 2 R CB 0.701 31.076 30.300 0.126 0.000 1.063 2 R HN 0.745 nan 8.270 nan 0.000 0.493 3 H N 0.717 119.794 119.070 0.011 0.000 2.319 3 H HA -0.151 4.405 4.556 -0.001 0.000 0.299 3 H C 1.208 176.541 175.328 0.009 0.000 1.092 3 H CA 1.885 57.939 56.048 0.009 0.000 1.302 3 H CB -0.042 29.724 29.762 0.006 0.000 1.373 3 H HN 0.705 nan 8.280 nan 0.000 0.497 4 D N -1.083 119.407 120.400 0.149 0.000 2.265 4 D HA -0.065 4.574 4.640 -0.001 0.000 0.208 4 D C 1.557 177.889 176.300 0.053 0.000 0.977 4 D CA 1.644 55.691 54.000 0.077 0.000 0.871 4 D CB -0.090 40.741 40.800 0.051 0.000 0.925 4 D HN 0.602 nan 8.370 nan 0.000 0.485 5 G N -0.426 108.407 108.800 0.054 0.000 2.179 5 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.220 5 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.220 5 G C 0.352 175.271 174.900 0.031 0.000 0.990 5 G CA 0.190 45.309 45.100 0.031 0.000 0.646 5 G HN 0.530 nan 8.290 nan 0.000 0.517 6 R N -0.144 120.381 120.500 0.042 0.000 2.719 6 R HA 0.780 5.120 4.340 -0.001 0.000 0.233 6 R C 0.211 176.549 176.300 0.064 0.000 1.257 6 R CA -0.916 55.208 56.100 0.040 0.000 1.109 6 R CB 0.679 30.996 30.300 0.029 0.000 1.447 6 R HN 0.292 nan 8.270 nan 0.000 0.537 7 Q N -0.346 119.492 119.800 0.063 0.000 2.316 7 Q HA 0.097 4.437 4.340 -0.001 0.000 0.215 7 Q C 0.722 176.820 176.000 0.165 0.000 1.020 7 Q CA -0.539 55.325 55.803 0.101 0.000 0.970 7 Q CB 0.488 29.260 28.738 0.056 0.000 1.187 7 Q HN 0.541 nan 8.270 nan 0.000 0.546 8 H N 0.876 119.947 119.070 0.003 0.000 2.321 8 H HA -0.122 4.434 4.556 -0.001 0.000 0.300 8 H C 0.602 175.927 175.328 -0.005 0.000 1.087 8 H CA 1.769 57.817 56.048 0.000 0.000 1.319 8 H CB 0.026 29.788 29.762 -0.000 0.000 1.379 8 H HN 0.625 nan 8.280 nan 0.000 0.501 9 D N 0.164 120.643 120.400 0.131 0.000 2.706 9 D HA 0.027 4.667 4.640 -0.001 0.000 0.236 9 D C -0.214 176.105 176.300 0.033 0.000 1.231 9 D CA -0.105 53.931 54.000 0.059 0.000 0.828 9 D CB -0.350 40.478 40.800 0.047 0.000 1.015 9 D HN 0.370 nan 8.370 nan 0.000 0.484 10 E N 0.424 120.643 120.200 0.032 0.000 2.199 10 E HA 0.402 4.752 4.350 -0.001 0.000 0.269 10 E C -0.472 176.130 176.600 0.004 0.000 0.899 10 E CA -0.774 55.636 56.400 0.016 0.000 0.772 10 E CB 1.740 31.453 29.700 0.022 0.000 1.155 10 E HN 0.162 nan 8.360 nan 0.000 0.408 11 L N 3.216 124.436 121.223 -0.006 0.000 2.421 11 L HA 0.442 4.782 4.340 -0.001 0.000 0.263 11 L C 0.743 177.601 176.870 -0.019 0.000 1.122 11 L CA -0.617 54.215 54.840 -0.014 0.000 0.804 11 L CB 0.823 42.870 42.059 -0.020 0.000 1.150 11 L HN 0.465 nan 8.230 nan 0.000 0.457 12 R N 1.280 121.766 120.500 -0.024 0.000 2.615 12 R HA 0.241 4.581 4.340 -0.001 0.000 0.270 12 R C -2.280 173.992 176.300 -0.047 0.000 1.081 12 R CA -1.642 54.442 56.100 -0.027 0.000 1.154 12 R CB -0.160 30.125 30.300 -0.024 0.000 1.063 12 R HN 0.312 nan 8.270 nan 0.000 0.519 13 P HA -0.036 nan 4.420 nan 0.000 0.260 13 P C -0.760 176.475 177.300 -0.108 0.000 1.185 13 P CA 0.779 63.839 63.100 -0.067 0.000 0.763 13 P CB 0.296 31.965 31.700 -0.052 0.000 0.776 14 I N 3.367 123.844 120.570 -0.156 0.000 2.404 14 I HA 0.418 4.588 4.170 -0.001 0.000 0.293 14 I C 0.398 176.287 176.117 -0.381 0.000 0.992 14 I CA -0.095 61.038 61.300 -0.278 0.000 1.149 14 I CB 1.957 39.769 38.000 -0.313 0.000 1.315 14 I HN 0.289 nan 8.210 nan 0.000 0.446 15 T N 2.017 116.298 114.554 -0.455 0.000 2.909 15 T HA 0.655 5.004 4.350 -0.001 0.000 0.299 15 T C -0.914 173.507 174.700 -0.464 0.000 1.073 15 T CA -0.653 61.216 62.100 -0.385 0.000 0.999 15 T CB 1.413 70.184 68.868 -0.161 0.000 1.098 15 T HN 0.091 nan 8.240 nan 0.000 0.477 16 F N 1.296 121.250 119.950 0.007 0.000 2.445 16 F HA 0.385 4.912 4.527 -0.001 0.000 0.348 16 F C -0.150 175.661 175.800 0.017 0.000 1.125 16 F CA -1.313 56.693 58.000 0.010 0.000 0.983 16 F CB 1.543 40.560 39.000 0.029 0.000 1.198 16 F HN 0.535 nan 8.300 nan 0.000 0.436 17 D N 5.295 125.805 120.400 0.184 0.000 2.456 17 D HA 0.249 4.889 4.640 -0.001 0.000 0.219 17 D C 0.190 176.590 176.300 0.166 0.000 1.126 17 D CA 0.016 54.106 54.000 0.151 0.000 0.890 17 D CB 1.040 41.917 40.800 0.129 0.000 1.025 17 D HN 0.367 nan 8.370 nan 0.000 0.511 18 L N 2.154 123.464 121.223 0.145 0.000 2.426 18 L HA 0.064 4.403 4.340 -0.001 0.000 0.271 18 L C 0.599 177.542 176.870 0.121 0.000 1.169 18 L CA -0.138 54.768 54.840 0.110 0.000 0.836 18 L CB 0.398 42.501 42.059 0.073 0.000 1.112 18 L HN 0.325 nan 8.230 nan 0.000 0.465 19 D N 1.575 122.041 120.400 0.109 0.000 2.718 19 D HA -0.259 4.380 4.640 -0.001 0.000 0.242 19 D C 0.588 176.978 176.300 0.149 0.000 1.123 19 D CA 0.617 54.676 54.000 0.100 0.000 0.690 19 D CB -0.995 39.839 40.800 0.057 0.000 1.059 19 D HN 0.491 nan 8.370 nan 0.000 0.429 20 F N 0.914 120.881 119.950 0.028 0.000 2.095 20 F HA -0.050 4.477 4.527 -0.001 0.000 0.298 20 F C 1.321 177.136 175.800 0.025 0.000 1.104 20 F CA 1.404 59.422 58.000 0.029 0.000 1.232 20 F CB 0.216 39.236 39.000 0.033 0.000 0.987 20 F HN 0.323 nan 8.300 nan 0.000 0.475 21 I N -3.046 117.544 120.570 0.033 0.000 2.689 21 I HA 0.366 4.535 4.170 -0.001 0.000 0.299 21 I C 0.876 177.004 176.117 0.019 0.000 1.059 21 I CA -0.589 60.675 61.300 -0.059 0.000 1.055 21 I CB 2.037 40.023 38.000 -0.022 0.000 1.243 21 I HN -0.220 nan 8.210 nan 0.000 0.425 22 S N 1.592 117.296 115.700 0.007 0.000 2.383 22 S HA -0.180 4.290 4.470 -0.001 0.000 0.227 22 S C 1.623 176.262 174.600 0.065 0.000 1.026 22 S CA 1.457 59.675 58.200 0.030 0.000 0.981 22 S CB -0.647 62.563 63.200 0.018 0.000 0.818 22 S HN 0.892 nan 8.310 nan 0.000 0.472 23 H N 2.910 121.971 119.070 -0.015 0.000 2.265 23 H HA 0.019 4.575 4.556 -0.001 0.000 0.293 23 H C -1.705 173.623 175.328 0.000 0.000 1.089 23 H CA 1.240 57.282 56.048 -0.010 0.000 1.244 23 H CB -1.502 28.252 29.762 -0.013 0.000 1.355 23 H HN 0.277 nan 8.280 nan 0.000 0.485 24 P HA -0.005 nan 4.420 nan 0.000 0.267 24 P C 0.407 177.666 177.300 -0.068 0.000 1.200 24 P CA 0.311 63.372 63.100 -0.065 0.000 0.772 24 P CB 0.699 32.417 31.700 0.031 0.000 0.855 25 E N 0.517 120.673 120.200 -0.074 0.000 2.153 25 E HA 0.013 4.362 4.350 -0.001 0.000 0.194 25 E C 0.947 177.522 176.600 -0.041 0.000 0.988 25 E CA 1.291 57.656 56.400 -0.058 0.000 0.811 25 E CB -0.305 29.364 29.700 -0.051 0.000 0.746 25 E HN 0.602 nan 8.360 nan 0.000 0.466 26 G N -0.747 108.036 108.800 -0.028 0.000 2.744 26 G HA2 0.444 4.404 3.960 -0.001 0.000 0.286 26 G HA3 0.444 4.404 3.960 -0.001 0.000 0.286 26 G C -1.359 173.546 174.900 0.008 0.000 1.497 26 G CA -0.440 44.645 45.100 -0.025 0.000 1.070 26 G HN -0.004 nan 8.290 nan 0.000 0.539 27 S N 1.190 116.911 115.700 0.036 0.000 2.561 27 S HA 0.763 5.232 4.470 -0.001 0.000 0.303 27 S C -0.762 173.898 174.600 0.101 0.000 1.110 27 S CA -0.474 57.779 58.200 0.089 0.000 1.034 27 S CB 1.496 64.777 63.200 0.136 0.000 1.010 27 S HN 0.703 nan 8.310 nan 0.000 0.482 28 V N 5.227 125.191 119.914 0.084 0.000 2.686 28 V HA 0.546 4.666 4.120 -0.001 0.000 0.306 28 V C -0.993 175.104 176.094 0.005 0.000 1.065 28 V CA -0.811 61.528 62.300 0.066 0.000 0.894 28 V CB 1.755 33.596 31.823 0.030 0.000 1.004 28 V HN 0.815 nan 8.190 nan 0.000 0.424 29 L N 6.266 127.451 121.223 -0.063 0.000 2.283 29 L HA 0.614 4.953 4.340 -0.001 0.000 0.281 29 L C -0.473 176.356 176.870 -0.068 0.000 1.033 29 L CA 0.193 54.868 54.840 -0.275 0.000 0.848 29 L CB 0.744 42.348 42.059 -0.757 0.000 1.226 29 L HN 0.689 nan 8.230 nan 0.000 0.429 30 I N 4.042 124.620 120.570 0.013 0.000 2.428 30 I HA 0.410 4.580 4.170 -0.001 0.000 0.289 30 I C -0.646 175.450 176.117 -0.034 0.000 1.019 30 I CA 0.146 61.505 61.300 0.098 0.000 1.351 30 I CB 1.048 39.186 38.000 0.230 0.000 1.412 30 I HN 0.624 nan 8.210 nan 0.000 0.513 31 T N 7.000 121.493 114.554 -0.102 0.000 2.841 31 T HA 0.665 5.015 4.350 -0.001 0.000 0.285 31 T C -0.723 173.903 174.700 -0.124 0.000 0.991 31 T CA -0.513 61.524 62.100 -0.105 0.000 0.966 31 T CB 1.480 70.285 68.868 -0.106 0.000 0.962 31 T HN 0.672 nan 8.240 nan 0.000 0.438 32 A N 2.488 125.263 122.820 -0.075 0.000 2.545 32 A HA 0.800 5.120 4.320 -0.001 0.000 0.300 32 A C 0.907 178.467 177.584 -0.040 0.000 1.252 32 A CA 0.091 52.089 52.037 -0.065 0.000 0.753 32 A CB -0.033 18.945 19.000 -0.037 0.000 1.144 32 A HN 1.417 nan 8.150 nan 0.000 0.457 33 G N 2.425 111.199 108.800 -0.044 0.000 2.557 33 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.292 33 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.292 33 G C 0.690 175.577 174.900 -0.023 0.000 1.162 33 G CA 0.573 45.658 45.100 -0.025 0.000 0.964 33 G HN 0.723 nan 8.290 nan 0.000 0.541 34 N N 1.354 120.046 118.700 -0.012 0.000 2.236 34 N HA 0.157 4.897 4.740 -0.001 0.000 0.196 34 N C 0.446 175.946 175.510 -0.017 0.000 1.114 34 N CA 0.886 53.928 53.050 -0.014 0.000 0.859 34 N CB 0.381 38.864 38.487 -0.006 0.000 0.982 34 N HN 0.505 nan 8.380 nan 0.000 0.493 35 T N 1.487 116.033 114.554 -0.013 0.000 2.814 35 T HA 0.243 4.592 4.350 -0.001 0.000 0.297 35 T C 0.200 174.883 174.700 -0.028 0.000 0.956 35 T CA 0.249 62.343 62.100 -0.010 0.000 1.123 35 T CB 0.911 69.785 68.868 0.009 0.000 0.902 35 T HN -0.079 nan 8.240 nan 0.000 0.528 36 K N 2.506 122.884 120.400 -0.037 0.000 2.545 36 K HA 0.596 4.915 4.320 -0.001 0.000 0.252 36 K C -1.406 175.154 176.600 -0.067 0.000 0.948 36 K CA -0.585 55.663 56.287 -0.064 0.000 0.827 36 K CB 1.901 34.354 32.500 -0.079 0.000 1.128 36 K HN 0.306 nan 8.250 nan 0.000 0.429 37 V N 4.887 124.761 119.914 -0.066 0.000 2.531 37 V HA 0.434 4.554 4.120 -0.001 0.000 0.301 37 V C -0.350 175.693 176.094 -0.085 0.000 1.034 37 V CA -0.859 61.408 62.300 -0.055 0.000 0.865 37 V CB 1.645 33.473 31.823 0.009 0.000 0.995 37 V HN 0.663 nan 8.190 nan 0.000 0.424 38 I N 3.959 124.472 120.570 -0.095 0.000 2.352 38 I HA 0.327 4.497 4.170 -0.001 0.000 0.290 38 I C -0.323 175.791 176.117 -0.005 0.000 1.036 38 I CA 0.043 61.287 61.300 -0.093 0.000 1.336 38 I CB 0.782 38.762 38.000 -0.033 0.000 1.407 38 I HN 0.533 nan 8.210 nan 0.000 0.497 39 C N 5.490 124.799 119.300 0.016 0.000 2.301 39 C HA 0.419 4.878 4.460 -0.001 0.000 0.323 39 C C 0.102 175.125 174.990 0.055 0.000 1.265 39 C CA -0.914 58.130 59.018 0.045 0.000 1.503 39 C CB -0.521 27.247 27.740 0.047 0.000 2.195 39 C HN 0.749 nan 8.230 nan 0.000 0.477 40 N N 0.934 119.674 118.700 0.067 0.000 2.319 40 N HA 0.763 5.502 4.740 -0.001 0.000 0.305 40 N C -0.813 174.734 175.510 0.061 0.000 1.103 40 N CA -0.332 52.759 53.050 0.069 0.000 0.815 40 N CB 1.628 40.168 38.487 0.089 0.000 1.288 40 N HN 0.809 nan 8.380 nan 0.000 0.493 41 A N 0.995 123.839 122.820 0.040 0.000 2.359 41 A HA 0.711 5.031 4.320 -0.001 0.000 0.303 41 A C -1.012 176.595 177.584 0.039 0.000 1.066 41 A CA -0.547 51.512 52.037 0.037 0.000 0.730 41 A CB 1.096 20.087 19.000 -0.016 0.000 1.211 41 A HN 0.486 nan 8.150 nan 0.000 0.439 42 S N 0.451 116.206 115.700 0.093 0.000 2.526 42 S HA 0.684 5.154 4.470 -0.001 0.000 0.293 42 S C -0.254 174.431 174.600 0.141 0.000 1.092 42 S CA -0.584 57.666 58.200 0.084 0.000 0.980 42 S CB 1.739 64.985 63.200 0.077 0.000 1.048 42 S HN 1.427 nan 8.310 nan 0.000 0.483 43 V N 0.368 120.332 119.914 0.084 0.000 2.472 43 V HA 0.722 4.841 4.120 -0.001 0.000 0.290 43 V C -0.282 175.889 176.094 0.129 0.000 1.037 43 V CA -0.545 61.811 62.300 0.094 0.000 0.908 43 V CB 1.437 33.278 31.823 0.031 0.000 0.985 43 V HN 0.950 nan 8.190 nan 0.000 0.454 44 E N 1.979 122.286 120.200 0.178 0.000 2.241 44 E HA 0.335 4.685 4.350 -0.001 0.000 0.263 44 E C -1.414 175.262 176.600 0.127 0.000 0.882 44 E CA -0.732 55.777 56.400 0.181 0.000 0.769 44 E CB 1.706 31.605 29.700 0.332 0.000 1.185 44 E HN 0.825 nan 8.360 nan 0.000 0.415 45 D N 4.143 124.595 120.400 0.087 0.000 2.545 45 D HA 0.187 4.826 4.640 -0.001 0.000 0.227 45 D C -0.234 176.110 176.300 0.073 0.000 1.150 45 D CA 0.360 54.399 54.000 0.065 0.000 1.046 45 D CB 0.042 40.868 40.800 0.044 0.000 1.098 45 D HN 0.232 nan 8.370 nan 0.000 0.502 46 R N -0.181 120.372 120.500 0.088 0.000 2.774 46 R HA 0.624 4.963 4.340 -0.001 0.000 0.279 46 R C -2.226 174.122 176.300 0.081 0.000 1.022 46 R CA -0.708 55.445 56.100 0.088 0.000 0.855 46 R CB 1.143 31.515 30.300 0.120 0.000 1.279 46 R HN -0.022 nan 8.270 nan 0.000 0.485 47 V N 2.917 122.866 119.914 0.058 0.000 2.969 47 V HA 0.558 4.677 4.120 -0.001 0.000 0.304 47 V C -2.213 173.872 176.094 -0.015 0.000 1.192 47 V CA -1.411 60.896 62.300 0.012 0.000 0.962 47 V CB 2.337 34.158 31.823 -0.002 0.000 1.045 47 V HN 0.851 nan 8.190 nan 0.000 0.428 48 P HA 0.167 nan 4.420 nan 0.000 0.272 48 P C -2.368 174.928 177.300 -0.007 0.000 1.248 48 P CA -0.887 62.164 63.100 -0.081 0.000 0.799 48 P CB 0.146 31.667 31.700 -0.300 0.000 0.997 49 P HA -0.158 nan 4.420 nan 0.000 0.216 49 P C 1.460 178.807 177.300 0.078 0.000 1.150 49 P CA 1.361 64.508 63.100 0.078 0.000 0.843 49 P CB -0.448 31.302 31.700 0.082 0.000 0.787 50 F N -1.509 118.306 119.950 -0.224 0.000 2.063 50 F HA -0.239 4.288 4.527 -0.001 0.000 0.297 50 F C 1.860 177.528 175.800 -0.220 0.000 1.099 50 F CA 1.500 59.334 58.000 -0.276 0.000 1.220 50 F CB -1.490 37.201 39.000 -0.516 0.000 0.972 50 F HN -0.138 nan 8.300 nan 0.000 0.487 51 L N -2.666 118.552 121.223 -0.008 0.000 2.650 51 L HA 0.376 4.716 4.340 -0.001 0.000 0.207 51 L C 0.473 177.333 176.870 -0.017 0.000 1.508 51 L CA -0.594 54.228 54.840 -0.029 0.000 2.903 51 L CB -0.562 41.471 42.059 -0.042 0.000 2.706 51 L HN -0.147 nan 8.230 nan 0.000 0.946 52 R N 0.016 120.509 120.500 -0.012 0.000 2.233 52 R HA -0.057 4.282 4.340 -0.001 0.000 0.355 52 R C 0.328 176.629 176.300 0.002 0.000 1.099 52 R CA 0.456 56.556 56.100 0.001 0.000 0.867 52 R CB -1.464 28.838 30.300 0.003 0.000 2.603 52 R HN 1.038 nan 8.270 nan 0.000 0.487 53 G N 0.306 109.110 108.800 0.006 0.000 2.201 53 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.212 53 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.212 53 G C 0.733 175.637 174.900 0.006 0.000 0.994 53 G CA 0.228 45.331 45.100 0.005 0.000 0.644 53 G HN 0.941 nan 8.290 nan 0.000 0.508 54 G N -0.233 108.572 108.800 0.008 0.000 2.551 54 G HA2 0.461 4.420 3.960 -0.001 0.000 0.216 54 G HA3 0.461 4.420 3.960 -0.001 0.000 0.216 54 G C 1.862 176.773 174.900 0.019 0.000 1.137 54 G CA 2.069 47.176 45.100 0.012 0.000 0.798 54 G HN 2.004 nan 8.290 nan 0.000 0.536 55 G N 0.004 108.816 108.800 0.021 0.000 2.268 55 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.240 55 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.240 55 G C 0.544 175.464 174.900 0.032 0.000 1.010 55 G CA 0.602 45.716 45.100 0.023 0.000 0.618 55 G HN 0.957 nan 8.290 nan 0.000 0.516 56 K N 1.001 121.427 120.400 0.044 0.000 2.156 56 K HA 0.681 5.000 4.320 -0.001 0.000 0.271 56 K C 0.921 177.572 176.600 0.086 0.000 0.995 56 K CA -0.322 56.002 56.287 0.061 0.000 0.890 56 K CB 1.889 34.434 32.500 0.075 0.000 1.073 56 K HN 0.440 nan 8.250 nan 0.000 0.454 57 G N 2.072 110.922 108.800 0.084 0.000 2.529 57 G HA2 0.074 4.034 3.960 -0.001 0.000 0.277 57 G HA3 0.074 4.034 3.960 -0.001 0.000 0.277 57 G C -1.335 173.701 174.900 0.228 0.000 1.383 57 G CA -0.832 44.332 45.100 0.106 0.000 1.050 57 G HN 0.769 nan 8.290 nan 0.000 0.526 58 W N -1.408 119.823 121.300 -0.115 0.000 3.118 58 W HA 0.607 5.266 4.660 -0.001 0.000 0.328 58 W C -1.976 174.413 176.519 -0.216 0.000 1.239 58 W CA -0.779 56.464 57.345 -0.170 0.000 1.176 58 W CB 1.592 30.919 29.460 -0.222 0.000 1.433 58 W HN 0.308 nan 8.180 nan 0.000 0.562 59 I N 3.283 123.263 120.570 -0.983 0.000 2.500 59 I HA 0.222 4.391 4.170 -0.001 0.000 0.286 59 I C -0.289 175.288 176.117 -0.898 0.000 1.063 59 I CA -0.277 60.580 61.300 -0.739 0.000 1.062 59 I CB 2.342 40.035 38.000 -0.513 0.000 1.223 59 I HN 0.147 nan 8.210 nan 0.000 0.435 60 T N 4.663 118.842 114.554 -0.626 0.000 2.893 60 T HA 0.897 5.247 4.350 -0.001 0.000 0.291 60 T C -0.912 173.653 174.700 -0.226 0.000 1.028 60 T CA -0.361 61.476 62.100 -0.438 0.000 0.995 60 T CB 1.604 70.200 68.868 -0.453 0.000 1.051 60 T HN 0.655 nan 8.240 nan 0.000 0.470 61 A N 3.134 125.907 122.820 -0.078 0.000 2.386 61 A HA 0.879 5.198 4.320 -0.001 0.000 0.308 61 A C -0.857 176.810 177.584 0.138 0.000 1.128 61 A CA -0.722 51.344 52.037 0.048 0.000 0.789 61 A CB 1.401 20.415 19.000 0.024 0.000 1.325 61 A HN 0.831 nan 8.150 nan 0.000 0.437 62 E N -0.578 119.732 120.200 0.183 0.000 2.272 62 E HA 0.485 4.834 4.350 -0.001 0.000 0.269 62 E C -2.158 174.575 176.600 0.222 0.000 0.877 62 E CA -0.340 56.178 56.400 0.198 0.000 0.755 62 E CB 2.462 32.279 29.700 0.194 0.000 1.192 62 E HN 0.577 nan 8.360 nan 0.000 0.422 63 Y N 1.481 121.818 120.300 0.062 0.000 2.477 63 Y HA 0.518 5.068 4.550 -0.001 0.000 0.347 63 Y C -1.111 174.815 175.900 0.042 0.000 0.981 63 Y CA -0.427 57.702 58.100 0.047 0.000 1.033 63 Y CB 1.727 40.211 38.460 0.040 0.000 1.245 63 Y HN 0.533 nan 8.280 nan 0.000 0.455 64 S N 6.529 121.955 115.700 -0.456 0.000 2.541 64 S HA 0.728 5.197 4.470 -0.001 0.000 0.271 64 S C -1.382 172.938 174.600 -0.466 0.000 1.133 64 S CA -0.927 57.094 58.200 -0.299 0.000 0.876 64 S CB 1.872 64.994 63.200 -0.129 0.000 1.105 64 S HN 0.978 nan 8.310 nan 0.000 0.470 65 M N 2.473 121.931 119.600 -0.237 0.000 2.719 65 M HA 0.613 5.092 4.480 -0.001 0.000 0.291 65 M C -1.272 174.977 176.300 -0.084 0.000 1.264 65 M CA -1.066 54.130 55.300 -0.174 0.000 0.811 65 M CB 1.462 34.017 32.600 -0.075 0.000 1.756 65 M HN 0.841 nan 8.290 nan 0.000 0.464 85 G N 3.492 112.322 108.800 0.050 0.000 2.414 85 G HA2 -0.085 3.875 3.960 -0.001 0.000 0.215 85 G HA3 -0.085 3.875 3.960 -0.001 0.000 0.215 85 G C 1.502 176.424 174.900 0.035 0.000 1.188 85 G CA 0.824 45.948 45.100 0.040 0.000 0.783 85 G HN 0.748 nan 8.290 nan 0.000 0.537 86 R N -0.511 120.011 120.500 0.036 0.000 2.240 86 R HA 0.169 4.509 4.340 -0.001 0.000 0.203 86 R C 2.140 178.444 176.300 0.007 0.000 1.011 86 R CA 1.291 57.400 56.100 0.016 0.000 1.007 86 R CB -0.778 29.533 30.300 0.018 0.000 0.911 86 R HN 0.128 nan 8.270 nan 0.000 0.468 87 T N 1.629 116.221 114.554 0.062 0.000 2.746 87 T HA -0.134 4.216 4.350 -0.001 0.000 0.267 87 T C 1.658 176.397 174.700 0.065 0.000 1.039 87 T CA 1.717 63.886 62.100 0.116 0.000 1.142 87 T CB -0.135 68.835 68.868 0.170 0.000 0.866 87 T HN 0.164 nan 8.240 nan 0.000 0.444 88 M N 1.004 120.637 119.600 0.055 0.000 2.117 88 M HA -0.053 4.426 4.480 -0.001 0.000 0.262 88 M C 2.212 178.522 176.300 0.017 0.000 1.065 88 M CA 1.540 56.869 55.300 0.048 0.000 1.114 88 M CB -0.161 32.469 32.600 0.051 0.000 1.361 88 M HN 0.247 nan 8.290 nan 0.000 0.408 89 E N 0.375 120.573 120.200 -0.003 0.000 2.012 89 E HA -0.241 4.109 4.350 -0.001 0.000 0.197 89 E C 1.931 178.491 176.600 -0.066 0.000 1.007 89 E CA 2.187 58.572 56.400 -0.024 0.000 0.816 89 E CB -0.398 29.287 29.700 -0.026 0.000 0.762 89 E HN 0.591 nan 8.360 nan 0.000 0.451 90 I N 0.837 121.324 120.570 -0.138 0.000 2.185 90 I HA -0.360 3.810 4.170 -0.001 0.000 0.246 90 I C 2.909 178.914 176.117 -0.185 0.000 1.088 90 I CA 1.665 62.810 61.300 -0.258 0.000 1.347 90 I CB -0.455 37.176 38.000 -0.614 0.000 1.041 90 I HN 0.347 nan 8.210 nan 0.000 0.415 91 Q N 0.642 120.382 119.800 -0.100 0.000 2.112 91 Q HA -0.228 4.112 4.340 -0.001 0.000 0.206 91 Q C 2.350 178.341 176.000 -0.016 0.000 0.987 91 Q CA 1.749 57.549 55.803 -0.004 0.000 0.858 91 Q CB 0.034 28.809 28.738 0.063 0.000 0.905 91 Q HN 0.437 nan 8.270 nan 0.000 0.420 92 R N -0.289 120.200 120.500 -0.018 0.000 2.115 92 R HA -0.025 4.315 4.340 -0.001 0.000 0.226 92 R C 2.339 178.614 176.300 -0.041 0.000 1.100 92 R CA 0.646 56.737 56.100 -0.016 0.000 0.980 92 R CB -0.247 30.059 30.300 0.010 0.000 0.875 92 R HN 0.320 nan 8.270 nan 0.000 0.445 93 L N 0.995 122.187 121.223 -0.052 0.000 2.017 93 L HA -0.197 4.143 4.340 -0.001 0.000 0.208 93 L C 2.156 178.990 176.870 -0.060 0.000 1.073 93 L CA 1.629 56.435 54.840 -0.056 0.000 0.745 93 L CB -0.162 41.853 42.059 -0.073 0.000 0.894 93 L HN 0.200 nan 8.230 nan 0.000 0.432 94 I N -0.633 119.899 120.570 -0.062 0.000 2.226 94 I HA -0.209 3.960 4.170 -0.001 0.000 0.245 94 I C 2.554 178.626 176.117 -0.076 0.000 1.100 94 I CA 1.346 62.618 61.300 -0.046 0.000 1.374 94 I CB -0.806 37.186 38.000 -0.012 0.000 1.057 94 I HN 0.304 nan 8.210 nan 0.000 0.413 95 G N 0.218 108.953 108.800 -0.108 0.000 2.408 95 G HA2 -0.204 3.756 3.960 -0.001 0.000 0.217 95 G HA3 -0.204 3.756 3.960 -0.001 0.000 0.217 95 G C 1.829 176.596 174.900 -0.222 0.000 1.150 95 G CA 0.292 45.271 45.100 -0.202 0.000 0.776 95 G HN 0.225 nan 8.290 nan 0.000 0.542 96 R N 0.207 120.621 120.500 -0.144 0.000 2.073 96 R HA 0.009 4.348 4.340 -0.001 0.000 0.234 96 R C 3.002 179.243 176.300 -0.098 0.000 1.134 96 R CA 1.288 57.319 56.100 -0.114 0.000 0.952 96 R CB -0.295 29.971 30.300 -0.057 0.000 0.850 96 R HN 0.323 nan 8.270 nan 0.000 0.433 97 A N 0.848 123.622 122.820 -0.076 0.000 1.902 97 A HA -0.145 4.175 4.320 -0.001 0.000 0.217 97 A C 2.155 179.699 177.584 -0.066 0.000 1.181 97 A CA 1.175 53.177 52.037 -0.059 0.000 0.623 97 A CB -0.542 18.431 19.000 -0.044 0.000 0.818 97 A HN 0.261 nan 8.150 nan 0.000 0.443 98 L N -1.128 120.051 121.223 -0.074 0.000 2.046 98 L HA -0.158 4.181 4.340 -0.001 0.000 0.208 98 L C 2.748 179.562 176.870 -0.094 0.000 1.077 98 L CA 1.346 56.154 54.840 -0.054 0.000 0.747 98 L CB -0.442 41.574 42.059 -0.071 0.000 0.896 98 L HN 0.328 nan 8.230 nan 0.000 0.432 99 R N -0.098 120.300 120.500 -0.169 0.000 2.237 99 R HA -0.076 4.264 4.340 -0.001 0.000 0.219 99 R C 2.249 178.488 176.300 -0.103 0.000 1.080 99 R CA 0.887 56.875 56.100 -0.186 0.000 0.995 99 R CB -0.324 29.794 30.300 -0.304 0.000 0.875 99 R HN 0.342 nan 8.270 nan 0.000 0.462 100 A N 0.821 123.593 122.820 -0.079 0.000 2.066 100 A HA -0.064 4.256 4.320 -0.001 0.000 0.218 100 A C 1.866 179.426 177.584 -0.039 0.000 1.157 100 A CA 1.238 53.246 52.037 -0.048 0.000 0.670 100 A CB 0.100 19.075 19.000 -0.042 0.000 0.804 100 A HN 0.222 nan 8.150 nan 0.000 0.453 101 V N -3.553 116.337 119.914 -0.040 0.000 3.276 101 V HA 0.428 4.548 4.120 -0.001 0.000 0.319 101 V C -0.203 175.888 176.094 -0.005 0.000 1.427 101 V CA -0.397 61.888 62.300 -0.025 0.000 1.102 101 V CB -0.072 31.724 31.823 -0.045 0.000 1.020 101 V HN 0.008 nan 8.190 nan 0.000 0.456 102 V N 1.201 121.100 119.914 -0.024 0.000 2.483 102 V HA 0.456 4.575 4.120 -0.001 0.000 0.297 102 V C -0.728 175.348 176.094 -0.030 0.000 1.027 102 V CA -0.325 61.956 62.300 -0.031 0.000 0.855 102 V CB 1.775 33.564 31.823 -0.057 0.000 0.995 102 V HN 0.354 nan 8.190 nan 0.000 0.424 103 D N 4.582 124.971 120.400 -0.019 0.000 2.383 103 D HA 0.164 4.803 4.640 -0.001 0.000 0.245 103 D C 1.274 177.572 176.300 -0.004 0.000 1.263 103 D CA 0.045 54.041 54.000 -0.007 0.000 0.936 103 D CB 0.877 41.675 40.800 -0.003 0.000 1.053 103 D HN 0.500 nan 8.370 nan 0.000 0.507 104 L N 2.680 123.906 121.223 0.005 0.000 2.129 104 L HA -0.204 4.136 4.340 -0.001 0.000 0.212 104 L C 2.042 178.930 176.870 0.031 0.000 1.087 104 L CA 1.129 55.983 54.840 0.022 0.000 0.757 104 L CB -0.316 41.783 42.059 0.067 0.000 0.896 104 L HN 0.421 nan 8.230 nan 0.000 0.434 105 E N 0.314 120.531 120.200 0.028 0.000 2.152 105 E HA -0.162 4.188 4.350 -0.001 0.000 0.192 105 E C 2.066 178.675 176.600 0.014 0.000 0.983 105 E CA 0.744 57.159 56.400 0.025 0.000 0.818 105 E CB 0.014 29.728 29.700 0.024 0.000 0.758 105 E HN 0.482 nan 8.360 nan 0.000 0.467 106 K N 0.581 120.985 120.400 0.007 0.000 2.288 106 K HA -0.063 4.257 4.320 -0.001 0.000 0.201 106 K C 2.036 178.633 176.600 -0.004 0.000 1.048 106 K CA 0.274 56.562 56.287 0.000 0.000 0.956 106 K CB 0.048 32.545 32.500 -0.004 0.000 0.746 106 K HN 0.027 nan 8.250 nan 0.000 0.461 107 L N 0.253 121.473 121.223 -0.004 0.000 2.313 107 L HA 0.076 4.416 4.340 -0.001 0.000 0.214 107 L C 0.584 177.454 176.870 0.001 0.000 1.119 107 L CA 1.342 56.176 54.840 -0.010 0.000 0.809 107 L CB -0.292 41.758 42.059 -0.017 0.000 0.933 107 L HN 0.270 nan 8.230 nan 0.000 0.449 108 G N 0.110 108.916 108.800 0.011 0.000 2.781 108 G HA2 -0.295 3.665 3.960 -0.001 0.000 0.683 108 G HA3 -0.295 3.665 3.960 -0.001 0.000 0.683 108 G C -0.352 174.563 174.900 0.026 0.000 1.390 108 G CA -0.095 45.014 45.100 0.016 0.000 0.850 108 G HN 0.399 nan 8.290 nan 0.000 0.557 109 E N 0.643 120.859 120.200 0.028 0.000 1.833 109 E HA 0.399 4.749 4.350 -0.001 0.000 0.258 109 E C 0.977 177.601 176.600 0.039 0.000 1.257 109 E CA 0.420 56.842 56.400 0.036 0.000 1.003 109 E CB -0.103 29.615 29.700 0.029 0.000 1.068 109 E HN 0.544 nan 8.360 nan 0.000 0.422 110 R N 1.429 121.957 120.500 0.045 0.000 2.846 110 R HA 0.546 4.886 4.340 -0.001 0.000 0.263 110 R C -1.033 175.297 176.300 0.049 0.000 1.080 110 R CA -0.983 55.145 56.100 0.046 0.000 0.961 110 R CB 2.129 32.447 30.300 0.030 0.000 1.231 110 R HN 0.095 nan 8.270 nan 0.000 0.465 111 T N 1.444 116.019 114.554 0.034 0.000 3.050 111 T HA 0.404 4.754 4.350 -0.001 0.000 0.310 111 T C -0.408 174.224 174.700 -0.113 0.000 0.978 111 T CA -0.545 61.518 62.100 -0.062 0.000 1.013 111 T CB 0.587 69.398 68.868 -0.094 0.000 1.000 111 T HN 0.301 nan 8.240 nan 0.000 0.447 112 I N 3.164 123.632 120.570 -0.169 0.000 2.294 112 I HA 0.240 4.410 4.170 -0.001 0.000 0.295 112 I C -0.381 175.639 176.117 -0.161 0.000 1.098 112 I CA -0.485 60.752 61.300 -0.105 0.000 1.277 112 I CB 0.395 38.328 38.000 -0.112 0.000 1.434 112 I HN 0.556 nan 8.210 nan 0.000 0.498 113 W N 7.296 128.586 121.300 -0.017 0.000 2.345 113 W HA 0.321 4.981 4.660 -0.000 0.000 0.308 113 W C -0.050 176.461 176.519 -0.014 0.000 1.273 113 W CA -0.353 56.988 57.345 -0.006 0.000 1.243 113 W CB 0.482 29.949 29.460 0.012 0.000 1.260 113 W HN 0.215 nan 8.180 nan 0.000 0.509 114 I N 4.512 125.187 120.570 0.174 0.000 2.354 114 I HA 0.180 4.350 4.170 -0.001 0.000 0.292 114 I C -0.367 175.845 176.117 0.157 0.000 0.989 114 I CA -0.675 60.694 61.300 0.115 0.000 1.188 114 I CB 1.289 39.312 38.000 0.038 0.000 1.342 114 I HN 0.335 nan 8.210 nan 0.000 0.457 115 D N 5.943 126.421 120.400 0.130 0.000 2.481 115 D HA 0.276 4.916 4.640 -0.001 0.000 0.246 115 D C -1.070 175.283 176.300 0.087 0.000 1.109 115 D CA -0.037 54.033 54.000 0.117 0.000 0.845 115 D CB 2.139 42.999 40.800 0.101 0.000 1.160 115 D HN 0.389 nan 8.370 nan 0.000 0.534 116 C N 2.211 121.564 119.300 0.089 0.000 2.271 116 C HA 0.319 4.779 4.460 -0.001 0.000 0.323 116 C C 0.024 174.972 174.990 -0.069 0.000 1.245 116 C CA -0.756 58.297 59.018 0.058 0.000 1.548 116 C CB 0.374 28.221 27.740 0.177 0.000 2.214 116 C HN 0.491 nan 8.230 nan 0.000 0.477 117 D N 2.581 122.937 120.400 -0.074 0.000 2.440 117 D HA 0.379 5.019 4.640 -0.001 0.000 0.239 117 D C -0.464 175.756 176.300 -0.133 0.000 1.084 117 D CA -0.200 53.726 54.000 -0.124 0.000 0.843 117 D CB 1.314 42.084 40.800 -0.048 0.000 1.097 117 D HN 0.283 nan 8.370 nan 0.000 0.531 118 V N 6.388 126.175 119.914 -0.211 0.000 2.415 118 V HA 0.111 4.230 4.120 -0.001 0.000 0.267 118 V C 1.647 177.682 176.094 -0.098 0.000 1.042 118 V CA -0.115 62.099 62.300 -0.143 0.000 1.000 118 V CB 0.485 32.211 31.823 -0.162 0.000 1.015 118 V HN 0.620 nan 8.190 nan 0.000 0.478 119 I N 1.686 122.214 120.570 -0.069 0.000 3.860 119 I HA 0.374 4.543 4.170 -0.001 0.000 0.319 119 I C 0.672 176.763 176.117 -0.043 0.000 1.279 119 I CA 0.420 61.692 61.300 -0.047 0.000 1.220 119 I CB 0.291 38.275 38.000 -0.028 0.000 1.027 119 I HN 0.642 nan 8.210 nan 0.000 0.428 120 Q N 1.922 121.694 119.800 -0.047 0.000 2.487 120 Q HA 0.629 4.968 4.340 -0.001 0.000 0.234 120 Q C -1.621 174.357 176.000 -0.037 0.000 0.828 120 Q CA -0.391 55.387 55.803 -0.043 0.000 0.907 120 Q CB 1.871 30.587 28.738 -0.036 0.000 1.462 120 Q HN 0.405 nan 8.270 nan 0.000 0.442 121 A N 2.964 125.756 122.820 -0.046 0.000 2.274 121 A HA 0.567 4.886 4.320 -0.001 0.000 0.309 121 A C -0.455 177.108 177.584 -0.035 0.000 1.226 121 A CA -0.212 51.809 52.037 -0.027 0.000 0.853 121 A CB 0.808 19.791 19.000 -0.029 0.000 1.146 121 A HN 0.724 nan 8.150 nan 0.000 0.518 122 D N 1.444 121.858 120.400 0.025 0.000 3.007 122 D HA 0.420 5.059 4.640 -0.001 0.000 0.363 122 D C 0.163 176.534 176.300 0.118 0.000 1.474 122 D CA 1.090 55.128 54.000 0.064 0.000 0.767 122 D CB -0.038 40.780 40.800 0.030 0.000 1.227 122 D HN 1.454 nan 8.370 nan 0.000 0.471 123 G N -0.559 108.337 108.800 0.160 0.000 2.777 123 G HA2 0.392 4.351 3.960 -0.001 0.000 0.686 123 G HA3 0.392 4.351 3.960 -0.001 0.000 0.686 123 G C 0.776 175.719 174.900 0.073 0.000 1.177 123 G CA -0.066 45.108 45.100 0.123 0.000 0.775 123 G HN 1.179 nan 8.290 nan 0.000 0.613 124 G N 0.382 109.218 108.800 0.059 0.000 2.273 124 G HA2 0.039 3.999 3.960 -0.001 0.000 0.280 124 G HA3 0.039 3.999 3.960 -0.001 0.000 0.280 124 G C 1.508 176.448 174.900 0.067 0.000 1.047 124 G CA 1.711 46.838 45.100 0.046 0.000 0.869 124 G HN 2.624 nan 8.290 nan 0.000 0.502 125 T N -1.941 112.672 114.554 0.098 0.000 2.942 125 T HA -0.036 4.314 4.350 -0.001 0.000 0.265 125 T C 2.305 177.114 174.700 0.181 0.000 1.062 125 T CA 1.442 63.626 62.100 0.139 0.000 1.139 125 T CB -0.139 68.836 68.868 0.178 0.000 0.883 125 T HN 0.837 nan 8.240 nan 0.000 0.468 126 R N 1.701 122.272 120.500 0.120 0.000 2.093 126 R HA -0.027 4.312 4.340 -0.001 0.000 0.224 126 R C 2.466 178.786 176.300 0.033 0.000 1.101 126 R CA 1.745 57.864 56.100 0.032 0.000 0.979 126 R CB -1.355 28.889 30.300 -0.095 0.000 0.877 126 R HN 0.525 nan 8.270 nan 0.000 0.441 127 T N -1.342 113.233 114.554 0.035 0.000 2.857 127 T HA 0.132 4.482 4.350 -0.001 0.000 0.266 127 T C 2.215 176.950 174.700 0.058 0.000 1.048 127 T CA 0.736 62.855 62.100 0.031 0.000 1.139 127 T CB -0.158 68.722 68.868 0.020 0.000 0.874 127 T HN 0.353 nan 8.240 nan 0.000 0.455 128 A N 2.006 124.872 122.820 0.077 0.000 1.873 128 A HA -0.003 4.317 4.320 -0.001 0.000 0.215 128 A C 2.707 180.361 177.584 0.117 0.000 1.186 128 A CA 1.853 53.949 52.037 0.098 0.000 0.616 128 A CB -1.208 17.842 19.000 0.084 0.000 0.823 128 A HN 0.501 nan 8.150 nan 0.000 0.442 129 S N 0.055 115.832 115.700 0.128 0.000 2.380 129 S HA -0.211 4.259 4.470 -0.001 0.000 0.229 129 S C 1.792 176.459 174.600 0.112 0.000 1.043 129 S CA 1.774 60.060 58.200 0.143 0.000 1.038 129 S CB -0.593 62.743 63.200 0.226 0.000 0.872 129 S HN 0.539 nan 8.310 nan 0.000 0.456 130 I N 1.097 121.719 120.570 0.087 0.000 2.226 130 I HA -0.185 3.985 4.170 -0.001 0.000 0.245 130 I C 2.524 178.699 176.117 0.096 0.000 1.100 130 I CA 1.233 62.574 61.300 0.068 0.000 1.374 130 I CB -0.793 37.225 38.000 0.030 0.000 1.057 130 I HN 0.287 nan 8.210 nan 0.000 0.413 131 T N 0.294 114.911 114.554 0.106 0.000 2.746 131 T HA -0.109 4.241 4.350 -0.001 0.000 0.267 131 T C 1.869 176.661 174.700 0.153 0.000 1.039 131 T CA 1.537 63.721 62.100 0.139 0.000 1.142 131 T CB -0.642 68.335 68.868 0.182 0.000 0.866 131 T HN 0.571 nan 8.240 nan 0.000 0.444 132 G N 0.808 109.700 108.800 0.153 0.000 2.403 132 G HA2 0.080 4.040 3.960 -0.001 0.000 0.216 132 G HA3 0.080 4.040 3.960 -0.001 0.000 0.216 132 G C 1.822 176.758 174.900 0.061 0.000 1.154 132 G CA 0.749 45.916 45.100 0.112 0.000 0.784 132 G HN 0.557 nan 8.290 nan 0.000 0.538 133 A N 0.590 123.459 122.820 0.082 0.000 1.933 133 A HA 0.034 4.354 4.320 -0.001 0.000 0.218 133 A C 2.116 179.720 177.584 0.035 0.000 1.175 133 A CA 1.549 53.620 52.037 0.056 0.000 0.628 133 A CB -0.552 18.488 19.000 0.067 0.000 0.814 133 A HN 0.392 nan 8.150 nan 0.000 0.444 134 F N 0.655 120.569 119.950 -0.060 0.000 2.069 134 F HA -0.173 4.354 4.527 -0.001 0.000 0.298 134 F C 1.943 177.672 175.800 -0.119 0.000 1.113 134 F CA 1.791 59.735 58.000 -0.094 0.000 1.214 134 F CB -0.460 38.489 39.000 -0.085 0.000 0.978 134 F HN 0.150 nan 8.300 nan 0.000 0.474 135 L N -0.015 121.091 121.223 -0.195 0.000 2.013 135 L HA -0.280 4.060 4.340 -0.001 0.000 0.212 135 L C 2.827 179.528 176.870 -0.282 0.000 1.073 135 L CA 1.415 56.071 54.840 -0.306 0.000 0.753 135 L CB -1.307 40.599 42.059 -0.256 0.000 0.890 135 L HN 0.307 nan 8.230 nan 0.000 0.432 136 A N -0.256 122.462 122.820 -0.169 0.000 1.865 136 A HA -0.321 3.998 4.320 -0.001 0.000 0.217 136 A C 2.341 179.825 177.584 -0.166 0.000 1.191 136 A CA 2.305 54.272 52.037 -0.116 0.000 0.623 136 A CB -0.659 18.314 19.000 -0.046 0.000 0.826 136 A HN 0.485 nan 8.150 nan 0.000 0.444 137 M N -0.412 119.060 119.600 -0.214 0.000 2.108 137 M HA -0.145 4.334 4.480 -0.001 0.000 0.261 137 M C 2.227 178.329 176.300 -0.329 0.000 1.066 137 M CA 1.841 56.999 55.300 -0.237 0.000 1.107 137 M CB -0.271 32.190 32.600 -0.232 0.000 1.356 137 M HN 0.418 nan 8.290 nan 0.000 0.406 138 A N 0.715 123.214 122.820 -0.534 0.000 1.902 138 A HA -0.139 4.180 4.320 -0.001 0.000 0.217 138 A C 1.970 179.374 177.584 -0.300 0.000 1.181 138 A CA 1.729 53.443 52.037 -0.539 0.000 0.623 138 A CB -0.973 17.551 19.000 -0.793 0.000 0.818 138 A HN 0.636 nan 8.150 nan 0.000 0.443 139 I N -0.383 120.045 120.570 -0.237 0.000 2.252 139 I HA -0.253 3.917 4.170 -0.001 0.000 0.245 139 I C 2.934 178.984 176.117 -0.113 0.000 1.102 139 I CA 0.998 62.213 61.300 -0.142 0.000 1.385 139 I CB -0.293 37.645 38.000 -0.103 0.000 1.064 139 I HN 0.361 nan 8.210 nan 0.000 0.414 140 A N 0.907 123.656 122.820 -0.118 0.000 1.898 140 A HA -0.122 4.198 4.320 -0.001 0.000 0.216 140 A C 2.282 179.813 177.584 -0.088 0.000 1.181 140 A CA 1.322 53.307 52.037 -0.087 0.000 0.620 140 A CB -0.672 18.283 19.000 -0.075 0.000 0.819 140 A HN 0.370 nan 8.150 nan 0.000 0.442 141 I N -0.450 120.049 120.570 -0.119 0.000 2.353 141 I HA -0.139 4.030 4.170 -0.001 0.000 0.248 141 I C 2.664 178.725 176.117 -0.093 0.000 1.119 141 I CA 0.924 62.160 61.300 -0.108 0.000 1.417 141 I CB -0.584 37.332 38.000 -0.140 0.000 1.078 141 I HN 0.397 nan 8.210 nan 0.000 0.421 142 G N 1.201 109.937 108.800 -0.107 0.000 2.442 142 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.219 142 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.219 142 G C 1.730 176.596 174.900 -0.057 0.000 1.141 142 G CA 0.614 45.665 45.100 -0.082 0.000 0.763 142 G HN 0.337 nan 8.290 nan 0.000 0.554 143 K N -0.573 119.794 120.400 -0.056 0.000 2.148 143 K HA 0.078 4.398 4.320 -0.001 0.000 0.204 143 K C 2.347 178.926 176.600 -0.035 0.000 1.050 143 K CA 0.398 56.660 56.287 -0.041 0.000 0.942 143 K CB -0.178 32.298 32.500 -0.041 0.000 0.724 143 K HN 0.147 nan 8.250 nan 0.000 0.446 144 L N 1.129 122.328 121.223 -0.040 0.000 2.027 144 L HA -0.136 4.203 4.340 -0.001 0.000 0.206 144 L C 2.075 178.928 176.870 -0.028 0.000 1.074 144 L CA 1.517 56.339 54.840 -0.032 0.000 0.745 144 L CB -0.382 41.657 42.059 -0.034 0.000 0.898 144 L HN 0.134 nan 8.230 nan 0.000 0.433 145 I N -0.949 119.601 120.570 -0.033 0.000 2.163 145 I HA -0.322 3.848 4.170 -0.001 0.000 0.243 145 I C 2.640 178.744 176.117 -0.021 0.000 1.085 145 I CA 1.219 62.502 61.300 -0.028 0.000 1.347 145 I CB -0.395 37.585 38.000 -0.033 0.000 1.044 145 I HN 0.245 nan 8.210 nan 0.000 0.408 146 K N 1.399 121.785 120.400 -0.023 0.000 2.032 146 K HA -0.162 4.158 4.320 -0.001 0.000 0.209 146 K C 1.911 178.503 176.600 -0.014 0.000 1.048 146 K CA 1.818 58.094 56.287 -0.017 0.000 0.927 146 K CB -0.234 32.255 32.500 -0.019 0.000 0.712 146 K HN 0.324 nan 8.250 nan 0.000 0.441 147 A N 0.209 123.019 122.820 -0.016 0.000 2.255 147 A HA 0.108 4.428 4.320 -0.001 0.000 0.206 147 A C 1.263 178.841 177.584 -0.010 0.000 1.193 147 A CA 1.175 53.205 52.037 -0.012 0.000 0.794 147 A CB -0.792 18.199 19.000 -0.014 0.000 0.794 147 A HN 0.546 nan 8.150 nan 0.000 0.481 148 G N -1.320 107.473 108.800 -0.011 0.000 2.200 148 G HA2 -0.368 3.592 3.960 -0.001 0.000 0.267 148 G HA3 -0.368 3.592 3.960 -0.001 0.000 0.267 148 G C 0.994 175.890 174.900 -0.007 0.000 0.993 148 G CA 1.323 46.418 45.100 -0.008 0.000 0.701 148 G HN 0.795 nan 8.290 nan 0.000 0.524 149 T N -0.524 114.025 114.554 -0.009 0.000 3.113 149 T HA 0.275 4.625 4.350 -0.001 0.000 0.263 149 T C 2.040 176.737 174.700 -0.006 0.000 1.143 149 T CA 1.717 63.813 62.100 -0.006 0.000 1.090 149 T CB -0.263 68.601 68.868 -0.007 0.000 0.922 149 T HN 1.142 nan 8.240 nan 0.000 0.521 150 I N -4.649 115.915 120.570 -0.009 0.000 5.010 150 I HA 0.451 4.621 4.170 -0.001 0.000 0.329 150 I C 0.268 176.380 176.117 -0.008 0.000 1.229 150 I CA -0.566 60.729 61.300 -0.008 0.000 1.399 150 I CB -0.010 37.982 38.000 -0.013 0.000 1.459 150 I HN -0.222 nan 8.210 nan 0.000 0.500 151 K N 2.685 123.079 120.400 -0.010 0.000 3.730 151 K HA -0.180 4.139 4.320 -0.001 0.000 0.276 151 K C -0.406 176.189 176.600 -0.008 0.000 0.904 151 K CA 1.286 57.568 56.287 -0.008 0.000 0.741 151 K CB -1.159 31.338 32.500 -0.005 0.000 1.542 151 K HN 0.696 nan 8.250 nan 0.000 0.446 152 T N 0.166 114.713 114.554 -0.012 0.000 3.880 152 T HA 0.031 4.380 4.350 -0.001 0.000 0.443 152 T C -1.683 173.006 174.700 -0.018 0.000 1.266 152 T CA -0.853 61.240 62.100 -0.011 0.000 1.080 152 T CB 0.495 69.359 68.868 -0.007 0.000 1.355 152 T HN 0.342 nan 8.240 nan 0.000 0.440 153 N N 5.479 124.167 118.700 -0.020 0.000 2.416 153 N HA 0.314 5.053 4.740 -0.001 0.000 0.265 153 N C -1.565 173.927 175.510 -0.029 0.000 1.195 153 N CA -1.610 51.422 53.050 -0.030 0.000 0.943 153 N CB 1.548 40.018 38.487 -0.028 0.000 1.115 153 N HN 0.365 nan 8.380 nan 0.000 0.481 154 P HA 0.057 nan 4.420 nan 0.000 0.217 154 P C 0.038 177.317 177.300 -0.034 0.000 1.154 154 P CA 0.627 63.707 63.100 -0.034 0.000 0.841 154 P CB 0.242 31.917 31.700 -0.043 0.000 0.788 155 I N 0.820 121.360 120.570 -0.050 0.000 2.742 155 I HA -0.075 4.094 4.170 -0.001 0.000 0.287 155 I C 1.610 177.715 176.117 -0.021 0.000 1.186 155 I CA 0.698 61.978 61.300 -0.033 0.000 1.417 155 I CB 0.332 38.287 38.000 -0.076 0.000 1.377 155 I HN 0.081 nan 8.210 nan 0.000 0.556 156 T N 0.280 114.831 114.554 -0.005 0.000 3.044 156 T HA 0.146 4.496 4.350 -0.001 0.000 0.250 156 T C 0.291 174.995 174.700 0.006 0.000 1.081 156 T CA -0.020 62.080 62.100 -0.001 0.000 1.040 156 T CB 0.276 69.143 68.868 -0.001 0.000 0.962 156 T HN 0.620 nan 8.240 nan 0.000 0.506 157 D N -0.952 119.444 120.400 -0.007 0.000 2.728 157 D HA 0.313 4.952 4.640 -0.001 0.000 0.249 157 D C -1.469 174.761 176.300 -0.116 0.000 1.225 157 D CA -0.869 53.132 54.000 0.001 0.000 0.748 157 D CB 0.977 41.772 40.800 -0.008 0.000 1.326 157 D HN 0.040 nan 8.370 nan 0.000 0.426 158 F N 0.662 120.499 119.950 -0.188 0.000 2.485 158 F HA 0.425 4.951 4.527 -0.001 0.000 0.327 158 F C 0.589 175.912 175.800 -0.795 0.000 1.203 158 F CA 0.003 57.678 58.000 -0.541 0.000 1.295 158 F CB 0.596 39.445 39.000 -0.251 0.000 1.191 158 F HN 0.169 nan 8.300 nan 0.000 0.588 159 L N 1.922 122.458 121.223 -1.144 0.000 2.464 159 L HA 0.801 5.140 4.340 -0.001 0.000 0.266 159 L C -1.303 175.337 176.870 -0.384 0.000 0.965 159 L CA -0.238 54.204 54.840 -0.663 0.000 0.833 159 L CB 1.685 43.359 42.059 -0.641 0.000 1.296 159 L HN 0.664 nan 8.230 nan 0.000 0.405 160 A N 3.422 126.130 122.820 -0.185 0.000 2.594 160 A HA 1.019 5.339 4.320 -0.001 0.000 0.295 160 A C -1.604 175.946 177.584 -0.056 0.000 1.071 160 A CA -0.019 51.976 52.037 -0.070 0.000 0.685 160 A CB 1.686 20.668 19.000 -0.030 0.000 1.285 160 A HN 1.316 nan 8.150 nan 0.000 0.405 161 A N 0.324 123.136 122.820 -0.013 0.000 2.469 161 A HA 0.935 5.255 4.320 -0.001 0.000 0.299 161 A C -1.136 176.448 177.584 0.001 0.000 1.098 161 A CA -0.414 51.615 52.037 -0.014 0.000 0.737 161 A CB 1.285 20.282 19.000 -0.005 0.000 1.312 161 A HN 1.969 nan 8.150 nan 0.000 0.414 162 I N -0.067 120.499 120.570 -0.007 0.000 3.181 162 I HA 0.652 4.822 4.170 -0.001 0.000 0.311 162 I C -0.349 175.762 176.117 -0.009 0.000 1.287 162 I CA 0.117 61.414 61.300 -0.005 0.000 0.958 162 I CB 2.411 40.403 38.000 -0.012 0.000 1.294 162 I HN 0.932 nan 8.210 nan 0.000 0.467 163 S N 4.048 119.740 115.700 -0.014 0.000 2.536 163 S HA 0.948 5.417 4.470 -0.001 0.000 0.298 163 S C -0.778 173.798 174.600 -0.039 0.000 1.083 163 S CA -0.297 57.887 58.200 -0.026 0.000 0.995 163 S CB 1.506 64.691 63.200 -0.025 0.000 1.058 163 S HN 1.168 nan 8.310 nan 0.000 0.488 164 V N -1.049 118.832 119.914 -0.055 0.000 3.102 164 V HA 1.076 5.195 4.120 -0.001 0.000 0.312 164 V C 0.202 176.234 176.094 -0.104 0.000 1.135 164 V CA -0.232 62.024 62.300 -0.073 0.000 1.022 164 V CB 1.186 32.970 31.823 -0.066 0.000 1.056 164 V HN 1.506 nan 8.190 nan 0.000 0.436 165 G N 0.425 109.153 108.800 -0.120 0.000 2.576 165 G HA2 0.664 4.624 3.960 -0.001 0.000 0.290 165 G HA3 0.664 4.624 3.960 -0.001 0.000 0.290 165 G C -1.976 172.841 174.900 -0.139 0.000 1.442 165 G CA -0.782 44.233 45.100 -0.141 0.000 0.792 165 G HN 0.877 nan 8.290 nan 0.000 0.491 166 I N 0.590 121.080 120.570 -0.133 0.000 2.465 166 I HA 0.388 4.558 4.170 -0.001 0.000 0.291 166 I C -1.083 174.985 176.117 -0.081 0.000 1.014 166 I CA -0.584 60.655 61.300 -0.102 0.000 1.093 166 I CB 2.311 40.261 38.000 -0.082 0.000 1.267 166 I HN 0.525 nan 8.210 nan 0.000 0.431 167 D N 3.963 124.318 120.400 -0.075 0.000 2.252 167 D HA 0.240 4.880 4.640 -0.001 0.000 0.245 167 D C 0.833 177.121 176.300 -0.020 0.000 1.009 167 D CA -0.605 53.362 54.000 -0.054 0.000 0.870 167 D CB 2.061 42.821 40.800 -0.067 0.000 1.251 167 D HN 0.449 nan 8.370 nan 0.000 0.460 168 K N 1.503 121.898 120.400 -0.008 0.000 2.009 168 K HA -0.219 4.101 4.320 -0.001 0.000 0.210 168 K C 1.432 178.045 176.600 0.022 0.000 1.049 168 K CA 2.077 58.370 56.287 0.009 0.000 0.929 168 K CB 0.105 32.610 32.500 0.009 0.000 0.714 168 K HN 0.655 nan 8.250 nan 0.000 0.440 169 E N -1.081 119.136 120.200 0.028 0.000 2.216 169 E HA -0.082 4.268 4.350 -0.001 0.000 0.192 169 E C 1.951 178.591 176.600 0.066 0.000 0.973 169 E CA 0.090 56.517 56.400 0.045 0.000 0.851 169 E CB 0.063 29.794 29.700 0.051 0.000 0.804 169 E HN 0.227 nan 8.360 nan 0.000 0.477 170 Q N 0.857 120.690 119.800 0.055 0.000 2.163 170 Q HA 0.145 4.484 4.340 -0.001 0.000 0.198 170 Q C 1.205 177.235 176.000 0.049 0.000 0.954 170 Q CA 1.198 57.039 55.803 0.062 0.000 0.851 170 Q CB 0.711 29.448 28.738 -0.002 0.000 0.928 170 Q HN 0.399 nan 8.270 nan 0.000 0.459 171 G N 0.887 109.687 108.800 0.001 0.000 2.466 171 G HA2 -0.241 3.718 3.960 -0.001 0.000 0.218 171 G HA3 -0.241 3.718 3.960 -0.001 0.000 0.218 171 G C -0.387 174.450 174.900 -0.104 0.000 1.237 171 G CA -0.404 44.705 45.100 0.015 0.000 0.954 171 G HN 0.183 nan 8.290 nan 0.000 0.580 172 I N 1.618 122.146 120.570 -0.070 0.000 2.496 172 I HA 0.454 4.623 4.170 -0.001 0.000 0.285 172 I C 0.603 176.569 176.117 -0.252 0.000 1.080 172 I CA 0.009 61.246 61.300 -0.105 0.000 1.404 172 I CB 0.481 38.477 38.000 -0.005 0.000 1.403 172 I HN 0.380 nan 8.210 nan 0.000 0.539 173 L N 6.460 127.563 121.223 -0.201 0.000 2.333 173 L HA 0.613 4.952 4.340 -0.001 0.000 0.263 173 L C -0.977 175.832 176.870 -0.103 0.000 1.014 173 L CA -0.995 53.727 54.840 -0.197 0.000 0.820 173 L CB 2.262 44.201 42.059 -0.199 0.000 1.352 173 L HN 0.373 nan 8.230 nan 0.000 0.421 174 L N 1.243 122.424 121.223 -0.070 0.000 2.385 174 L HA 0.539 4.879 4.340 -0.001 0.000 0.273 174 L C -0.736 176.112 176.870 -0.037 0.000 0.990 174 L CA 0.127 54.942 54.840 -0.042 0.000 0.821 174 L CB 1.514 43.562 42.059 -0.019 0.000 1.279 174 L HN 0.626 nan 8.230 nan 0.000 0.412 175 D N 3.495 123.875 120.400 -0.033 0.000 3.187 175 D HA -0.184 4.455 4.640 -0.001 0.000 0.244 175 D C -0.991 175.292 176.300 -0.029 0.000 1.114 175 D CA 0.912 54.897 54.000 -0.025 0.000 0.920 175 D CB -0.583 40.207 40.800 -0.017 0.000 0.970 175 D HN 0.549 nan 8.370 nan 0.000 0.418 176 L N 1.387 122.586 121.223 -0.040 0.000 2.426 176 L HA 0.263 4.603 4.340 -0.001 0.000 0.271 176 L C 1.536 178.390 176.870 -0.027 0.000 1.169 176 L CA -0.672 54.138 54.840 -0.050 0.000 0.836 176 L CB 0.326 42.341 42.059 -0.074 0.000 1.112 176 L HN 0.339 nan 8.230 nan 0.000 0.465 177 N N 0.542 119.227 118.700 -0.024 0.000 2.418 177 N HA 0.019 4.758 4.740 -0.001 0.000 0.283 177 N C 0.714 176.240 175.510 0.027 0.000 1.267 177 N CA -0.533 52.528 53.050 0.018 0.000 0.975 177 N CB 0.208 38.709 38.487 0.023 0.000 1.167 177 N HN 0.523 nan 8.380 nan 0.000 0.581 178 Y N -0.578 119.703 120.300 -0.031 0.000 2.165 178 Y HA -0.230 4.319 4.550 -0.001 0.000 0.286 178 Y C 2.349 178.223 175.900 -0.044 0.000 1.155 178 Y CA 2.425 60.508 58.100 -0.028 0.000 1.164 178 Y CB -0.251 38.199 38.460 -0.017 0.000 0.978 178 Y HN 0.858 nan 8.280 nan 0.000 0.513 179 E N 0.364 120.543 120.200 -0.035 0.000 2.047 179 E HA -0.199 4.150 4.350 -0.001 0.000 0.191 179 E C 1.764 178.236 176.600 -0.213 0.000 0.987 179 E CA 2.098 58.420 56.400 -0.130 0.000 0.799 179 E CB -0.616 29.047 29.700 -0.062 0.000 0.752 179 E HN 0.636 nan 8.360 nan 0.000 0.449 180 E N 0.120 120.206 120.200 -0.191 0.000 2.110 180 E HA -0.201 4.149 4.350 -0.001 0.000 0.193 180 E C 1.664 178.157 176.600 -0.179 0.000 0.988 180 E CA 1.304 57.587 56.400 -0.195 0.000 0.804 180 E CB -0.218 29.388 29.700 -0.157 0.000 0.745 180 E HN 0.460 nan 8.360 nan 0.000 0.458 181 D N 0.186 120.470 120.400 -0.192 0.000 2.183 181 D HA -0.083 4.557 4.640 -0.001 0.000 0.203 181 D C 1.993 178.158 176.300 -0.226 0.000 0.969 181 D CA 0.836 54.723 54.000 -0.189 0.000 0.842 181 D CB 0.066 40.759 40.800 -0.178 0.000 0.957 181 D HN -0.089 nan 8.370 nan 0.000 0.484 182 S N -1.373 114.137 115.700 -0.316 0.000 2.428 182 S HA -0.022 4.448 4.470 -0.001 0.000 0.230 182 S C 1.770 176.267 174.600 -0.173 0.000 1.014 182 S CA 1.020 59.045 58.200 -0.291 0.000 0.957 182 S CB -0.048 62.913 63.200 -0.399 0.000 0.784 182 S HN 0.231 nan 8.310 nan 0.000 0.499 183 S N 1.065 116.670 115.700 -0.159 0.000 2.503 183 S HA 0.425 4.895 4.470 -0.001 0.000 0.217 183 S C 0.691 175.235 174.600 -0.093 0.000 0.999 183 S CA 0.115 58.248 58.200 -0.111 0.000 0.914 183 S CB 0.161 63.292 63.200 -0.115 0.000 0.782 183 S HN 0.580 nan 8.310 nan 0.000 0.520 184 A N 2.513 125.268 122.820 -0.108 0.000 2.511 184 A HA 0.163 4.483 4.320 -0.001 0.000 0.242 184 A C 1.130 178.674 177.584 -0.067 0.000 1.069 184 A CA -0.275 51.708 52.037 -0.091 0.000 0.763 184 A CB 0.159 19.095 19.000 -0.107 0.000 1.001 184 A HN 0.562 nan 8.150 nan 0.000 0.498 185 E N 1.452 121.625 120.200 -0.047 0.000 2.385 185 E HA 0.196 4.545 4.350 -0.001 0.000 0.194 185 E C -0.408 176.188 176.600 -0.008 0.000 1.013 185 E CA 0.347 56.736 56.400 -0.018 0.000 0.866 185 E CB 0.069 29.771 29.700 0.002 0.000 0.832 185 E HN 0.258 nan 8.360 nan 0.000 0.500 186 V N 2.589 122.473 119.914 -0.050 0.000 2.612 186 V HA 0.213 4.333 4.120 -0.001 0.000 0.301 186 V C -1.560 174.440 176.094 -0.158 0.000 1.059 186 V CA -0.966 61.276 62.300 -0.098 0.000 0.886 186 V CB 1.799 33.518 31.823 -0.173 0.000 1.007 186 V HN 0.325 nan 8.190 nan 0.000 0.426 187 D N 3.788 124.104 120.400 -0.141 0.000 2.575 187 D HA 0.787 5.426 4.640 -0.001 0.000 0.236 187 D C -0.573 175.648 176.300 -0.132 0.000 1.075 187 D CA -0.756 53.165 54.000 -0.131 0.000 0.860 187 D CB 2.459 43.205 40.800 -0.091 0.000 1.475 187 D HN 0.527 nan 8.370 nan 0.000 0.474 188 M N 1.241 120.770 119.600 -0.119 0.000 2.421 188 M HA 0.412 4.892 4.480 -0.001 0.000 0.287 188 M C -2.122 174.149 176.300 -0.048 0.000 1.183 188 M CA -0.501 54.746 55.300 -0.088 0.000 0.916 188 M CB 2.089 34.612 32.600 -0.127 0.000 1.701 188 M HN 0.517 nan 8.290 nan 0.000 0.470 189 N N 2.560 121.247 118.700 -0.021 0.000 2.392 189 N HA 0.650 5.389 4.740 -0.001 0.000 0.283 189 N C -1.548 173.973 175.510 0.019 0.000 1.003 189 N CA -0.768 52.278 53.050 -0.007 0.000 0.892 189 N CB 2.417 40.898 38.487 -0.010 0.000 1.193 189 N HN 0.276 nan 8.380 nan 0.000 0.487 190 V N 2.832 122.762 119.914 0.026 0.000 2.815 190 V HA 0.587 4.706 4.120 -0.001 0.000 0.314 190 V C -0.249 175.858 176.094 0.021 0.000 1.064 190 V CA -0.720 61.617 62.300 0.062 0.000 0.952 190 V CB 2.009 33.882 31.823 0.083 0.000 1.020 190 V HN 0.547 nan 8.190 nan 0.000 0.439 191 I N 3.529 124.116 120.570 0.029 0.000 2.548 191 I HA 0.538 4.708 4.170 -0.001 0.000 0.287 191 I C -0.629 175.444 176.117 -0.073 0.000 1.103 191 I CA -0.166 61.120 61.300 -0.025 0.000 1.049 191 I CB 1.846 39.841 38.000 -0.008 0.000 1.232 191 I HN 0.463 nan 8.210 nan 0.000 0.429 192 M N 3.560 123.070 119.600 -0.150 0.000 2.745 192 M HA 0.550 5.030 4.480 -0.001 0.000 0.290 192 M C -0.269 175.926 176.300 -0.176 0.000 1.262 192 M CA -0.723 54.445 55.300 -0.220 0.000 0.795 192 M CB 2.906 35.272 32.600 -0.390 0.000 1.758 192 M HN 0.610 nan 8.290 nan 0.000 0.461 193 T N -2.361 112.094 114.554 -0.164 0.000 2.950 193 T HA 0.501 4.850 4.350 -0.001 0.000 0.288 193 T C 1.007 175.643 174.700 -0.107 0.000 1.035 193 T CA -0.306 61.716 62.100 -0.131 0.000 1.028 193 T CB 1.469 70.282 68.868 -0.091 0.000 1.109 193 T HN 0.805 nan 8.240 nan 0.000 0.514 194 G N 0.437 109.203 108.800 -0.057 0.000 2.475 194 G HA2 -0.237 3.722 3.960 -0.001 0.000 0.220 194 G HA3 -0.237 3.722 3.960 -0.001 0.000 0.220 194 G C 1.597 176.468 174.900 -0.048 0.000 1.125 194 G CA 1.059 46.135 45.100 -0.041 0.000 0.755 194 G HN 0.842 nan 8.290 nan 0.000 0.565 195 S N 0.045 115.724 115.700 -0.035 0.000 2.595 195 S HA 0.236 4.705 4.470 -0.001 0.000 0.235 195 S C 1.928 176.498 174.600 -0.050 0.000 0.974 195 S CA 1.254 59.436 58.200 -0.029 0.000 0.942 195 S CB -0.605 62.587 63.200 -0.014 0.000 0.766 195 S HN 1.592 nan 8.310 nan 0.000 0.536 196 G N 1.153 109.899 108.800 -0.092 0.000 2.147 196 G HA2 -0.217 3.742 3.960 -0.001 0.000 0.244 196 G HA3 -0.217 3.742 3.960 -0.001 0.000 0.244 196 G C -0.069 174.737 174.900 -0.157 0.000 1.005 196 G CA 0.056 45.075 45.100 -0.135 0.000 0.713 196 G HN 0.532 nan 8.290 nan 0.000 0.515 197 R N -0.657 119.772 120.500 -0.119 0.000 2.474 197 R HA 0.593 4.933 4.340 -0.001 0.000 0.295 197 R C -0.120 176.127 176.300 -0.089 0.000 0.980 197 R CA -0.763 55.316 56.100 -0.034 0.000 0.934 197 R CB 0.777 31.089 30.300 0.020 0.000 1.101 197 R HN 0.087 nan 8.270 nan 0.000 0.469 198 F N 0.452 120.391 119.950 -0.019 0.000 2.418 198 F HA 0.060 4.587 4.527 -0.001 0.000 0.341 198 F C 1.598 177.383 175.800 -0.025 0.000 1.120 198 F CA -0.176 57.812 58.000 -0.021 0.000 1.232 198 F CB 0.639 39.630 39.000 -0.014 0.000 1.175 198 F HN 0.182 nan 8.300 nan 0.000 0.569 199 V N 0.184 120.179 119.914 0.135 0.000 3.307 199 V HA 0.152 4.271 4.120 -0.001 0.000 0.244 199 V C -0.268 175.870 176.094 0.074 0.000 1.196 199 V CA 0.482 62.820 62.300 0.063 0.000 1.132 199 V CB 0.467 32.289 31.823 -0.001 0.000 0.875 199 V HN 0.817 nan 8.190 nan 0.000 0.468 200 E N 0.484 120.749 120.200 0.108 0.000 2.431 200 E HA 0.478 4.828 4.350 -0.001 0.000 0.287 200 E C -2.100 174.568 176.600 0.114 0.000 1.032 200 E CA -0.678 55.773 56.400 0.084 0.000 0.839 200 E CB 1.627 31.348 29.700 0.035 0.000 1.218 200 E HN 0.125 nan 8.360 nan 0.000 0.424 201 L N 0.889 122.163 121.223 0.084 0.000 2.434 201 L HA 0.713 5.053 4.340 -0.001 0.000 0.260 201 L C -1.314 175.578 176.870 0.037 0.000 0.983 201 L CA -0.634 54.255 54.840 0.081 0.000 0.820 201 L CB 1.853 43.973 42.059 0.102 0.000 1.361 201 L HN 0.632 nan 8.230 nan 0.000 0.410 202 Q N 0.770 120.588 119.800 0.029 0.000 2.374 202 Q HA 0.706 5.046 4.340 -0.001 0.000 0.250 202 Q C -1.252 174.758 176.000 0.017 0.000 0.918 202 Q CA -0.352 55.464 55.803 0.023 0.000 0.778 202 Q CB 1.869 30.614 28.738 0.013 0.000 1.328 202 Q HN 1.193 nan 8.270 nan 0.000 0.445 203 G N 1.858 110.684 108.800 0.044 0.000 2.388 203 G HA2 0.712 4.671 3.960 -0.001 0.000 0.330 203 G HA3 0.712 4.671 3.960 -0.001 0.000 0.330 203 G C -0.822 174.145 174.900 0.113 0.000 1.142 203 G CA -0.229 44.888 45.100 0.028 0.000 0.908 203 G HN 0.453 nan 8.290 nan 0.000 0.473 204 T N 0.015 114.608 114.554 0.065 0.000 2.916 204 T HA 0.680 5.030 4.350 -0.001 0.000 0.305 204 T C -0.052 174.732 174.700 0.140 0.000 1.119 204 T CA -0.429 61.746 62.100 0.124 0.000 1.008 204 T CB 2.155 71.055 68.868 0.052 0.000 1.129 204 T HN 0.816 nan 8.240 nan 0.000 0.480 205 G N 0.805 109.724 108.800 0.199 0.000 2.478 205 G HA2 0.581 4.540 3.960 -0.001 0.000 0.317 205 G HA3 0.581 4.540 3.960 -0.001 0.000 0.317 205 G C -1.034 173.916 174.900 0.083 0.000 1.259 205 G CA -0.419 44.786 45.100 0.176 0.000 0.933 205 G HN 0.681 nan 8.290 nan 0.000 0.478 206 E N 2.172 122.399 120.200 0.046 0.000 2.055 206 E HA 0.196 4.546 4.350 -0.001 0.000 0.274 206 E C -0.110 176.503 176.600 0.021 0.000 0.949 206 E CA -0.200 56.213 56.400 0.022 0.000 0.775 206 E CB 0.320 30.020 29.700 -0.001 0.000 1.097 206 E HN 0.691 nan 8.360 nan 0.000 0.404 207 E N 1.120 121.332 120.200 0.021 0.000 2.360 207 E HA -0.275 4.075 4.350 -0.001 0.000 0.238 207 E C -1.085 175.528 176.600 0.023 0.000 1.186 207 E CA 0.524 56.934 56.400 0.016 0.000 0.719 207 E CB -0.905 28.800 29.700 0.009 0.000 1.236 207 E HN 0.511 nan 8.360 nan 0.000 0.386 208 A N -0.506 122.337 122.820 0.038 0.000 2.581 208 A HA 0.610 4.929 4.320 -0.001 0.000 0.294 208 A C -0.211 177.425 177.584 0.086 0.000 1.035 208 A CA -0.172 51.896 52.037 0.052 0.000 0.684 208 A CB 1.447 20.480 19.000 0.055 0.000 1.282 208 A HN 0.207 nan 8.150 nan 0.000 0.417 209 T N -1.161 113.440 114.554 0.077 0.000 2.926 209 T HA 0.909 5.259 4.350 -0.001 0.000 0.289 209 T C -0.539 174.250 174.700 0.148 0.000 1.054 209 T CA -0.502 61.630 62.100 0.052 0.000 1.015 209 T CB 1.339 70.165 68.868 -0.070 0.000 1.167 209 T HN 1.692 nan 8.240 nan 0.000 0.526 210 F N -0.457 119.487 119.950 -0.009 0.000 2.556 210 F HA 0.767 5.294 4.527 -0.001 0.000 0.314 210 F C 0.231 176.027 175.800 -0.008 0.000 1.106 210 F CA -1.244 56.751 58.000 -0.008 0.000 0.911 210 F CB 0.980 39.975 39.000 -0.008 0.000 1.190 210 F HN 0.857 nan 8.300 nan 0.000 0.448 211 S N 1.587 117.350 115.700 0.106 0.000 2.617 211 S HA 0.249 4.719 4.470 -0.001 0.000 0.255 211 S C 1.193 175.842 174.600 0.083 0.000 1.318 211 S CA -0.093 58.126 58.200 0.032 0.000 0.978 211 S CB 0.893 64.118 63.200 0.043 0.000 0.961 211 S HN 0.943 nan 8.310 nan 0.000 0.582 212 R N 1.175 121.697 120.500 0.038 0.000 2.119 212 R HA -0.017 4.323 4.340 -0.001 0.000 0.222 212 R C 2.057 178.403 176.300 0.076 0.000 1.088 212 R CA 1.734 57.866 56.100 0.054 0.000 0.984 212 R CB -0.831 29.477 30.300 0.014 0.000 0.884 212 R HN 0.830 nan 8.270 nan 0.000 0.447 213 E N 0.250 120.488 120.200 0.063 0.000 2.204 213 E HA -0.156 4.194 4.350 -0.001 0.000 0.194 213 E C 0.850 177.494 176.600 0.073 0.000 0.989 213 E CA 1.056 57.490 56.400 0.057 0.000 0.824 213 E CB -0.299 29.426 29.700 0.043 0.000 0.756 213 E HN 0.353 nan 8.360 nan 0.000 0.477 214 D N 1.171 121.636 120.400 0.110 0.000 2.097 214 D HA -0.089 4.550 4.640 -0.001 0.000 0.197 214 D C 2.086 178.440 176.300 0.091 0.000 0.984 214 D CA 0.542 54.608 54.000 0.110 0.000 0.826 214 D CB -0.313 40.596 40.800 0.181 0.000 0.973 214 D HN 0.131 nan 8.370 nan 0.000 0.460 215 L N 1.167 122.496 121.223 0.178 0.000 2.079 215 L HA -0.156 4.184 4.340 -0.001 0.000 0.210 215 L C 1.429 178.341 176.870 0.069 0.000 1.081 215 L CA 1.688 56.609 54.840 0.134 0.000 0.752 215 L CB -0.634 41.577 42.059 0.254 0.000 0.896 215 L HN -0.116 nan 8.230 nan 0.000 0.433 216 N N -0.076 118.665 118.700 0.069 0.000 2.166 216 N HA -0.091 4.649 4.740 -0.001 0.000 0.186 216 N C 1.784 177.321 175.510 0.046 0.000 1.019 216 N CA 1.374 54.456 53.050 0.053 0.000 0.856 216 N CB -0.669 37.845 38.487 0.046 0.000 0.993 216 N HN 0.513 nan 8.380 nan 0.000 0.426 217 G N 0.333 109.156 108.800 0.039 0.000 2.394 217 G HA2 -0.126 3.834 3.960 -0.001 0.000 0.215 217 G HA3 -0.126 3.834 3.960 -0.001 0.000 0.215 217 G C 1.476 176.387 174.900 0.017 0.000 1.165 217 G CA 0.339 45.457 45.100 0.029 0.000 0.784 217 G HN 0.195 nan 8.290 nan 0.000 0.535 218 L N -0.052 121.170 121.223 -0.002 0.000 2.017 218 L HA 0.015 4.355 4.340 -0.001 0.000 0.208 218 L C 2.863 179.742 176.870 0.015 0.000 1.073 218 L CA 0.611 55.435 54.840 -0.026 0.000 0.745 218 L CB -0.384 41.619 42.059 -0.093 0.000 0.894 218 L HN 0.159 nan 8.230 nan 0.000 0.432 219 L N -0.564 120.690 121.223 0.052 0.000 2.131 219 L HA -0.126 4.214 4.340 -0.001 0.000 0.210 219 L C 2.608 179.537 176.870 0.100 0.000 1.092 219 L CA 1.140 56.055 54.840 0.125 0.000 0.759 219 L CB -1.019 41.140 42.059 0.166 0.000 0.903 219 L HN 0.333 nan 8.230 nan 0.000 0.435 220 G N -0.087 108.751 108.800 0.063 0.000 2.404 220 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.215 220 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.215 220 G C 1.612 176.525 174.900 0.022 0.000 1.174 220 G CA 0.279 45.404 45.100 0.043 0.000 0.780 220 G HN 0.188 nan 8.290 nan 0.000 0.537 221 L N 0.555 121.788 121.223 0.017 0.000 2.141 221 L HA -0.048 4.292 4.340 -0.001 0.000 0.209 221 L C 3.391 180.257 176.870 -0.006 0.000 1.094 221 L CA 0.938 55.781 54.840 0.005 0.000 0.763 221 L CB -0.376 41.683 42.059 0.000 0.000 0.908 221 L HN 0.347 nan 8.230 nan 0.000 0.437 222 A N 0.190 123.010 122.820 -0.001 0.000 1.858 222 A HA -0.239 4.081 4.320 -0.001 0.000 0.216 222 A C 2.079 179.633 177.584 -0.050 0.000 1.190 222 A CA 1.703 53.731 52.037 -0.015 0.000 0.617 222 A CB -0.478 18.532 19.000 0.017 0.000 0.827 222 A HN 0.429 nan 8.150 nan 0.000 0.443 223 E N -0.421 119.745 120.200 -0.058 0.000 2.118 223 E HA -0.237 4.113 4.350 -0.001 0.000 0.195 223 E C 2.089 178.648 176.600 -0.068 0.000 0.992 223 E CA 1.526 57.867 56.400 -0.099 0.000 0.804 223 E CB -0.144 29.508 29.700 -0.079 0.000 0.741 223 E HN 0.701 nan 8.360 nan 0.000 0.458 224 K N 0.499 120.876 120.400 -0.038 0.000 2.002 224 K HA -0.129 4.191 4.320 -0.001 0.000 0.209 224 K C 2.247 178.829 176.600 -0.031 0.000 1.048 224 K CA 1.590 57.859 56.287 -0.029 0.000 0.930 224 K CB -0.333 32.159 32.500 -0.013 0.000 0.714 224 K HN 0.155 nan 8.250 nan 0.000 0.438 225 G N 1.282 110.065 108.800 -0.028 0.000 2.418 225 G HA2 -0.209 3.750 3.960 -0.001 0.000 0.217 225 G HA3 -0.209 3.750 3.960 -0.001 0.000 0.217 225 G C 1.526 176.409 174.900 -0.028 0.000 1.158 225 G CA 0.906 45.992 45.100 -0.023 0.000 0.771 225 G HN 0.305 nan 8.290 nan 0.000 0.545 226 I N 0.075 120.617 120.570 -0.047 0.000 2.394 226 I HA -0.113 4.057 4.170 -0.001 0.000 0.251 226 I C 2.830 178.910 176.117 -0.062 0.000 1.136 226 I CA 0.660 61.926 61.300 -0.057 0.000 1.425 226 I CB 0.003 37.944 38.000 -0.099 0.000 1.079 226 I HN 0.109 nan 8.210 nan 0.000 0.425 227 Q N 0.518 120.277 119.800 -0.068 0.000 2.230 227 Q HA -0.154 4.185 4.340 -0.001 0.000 0.202 227 Q C 1.908 177.875 176.000 -0.055 0.000 0.963 227 Q CA 1.251 57.011 55.803 -0.071 0.000 0.866 227 Q CB -0.035 28.662 28.738 -0.068 0.000 0.931 227 Q HN 0.573 nan 8.270 nan 0.000 0.452 228 E N -0.049 120.130 120.200 -0.034 0.000 2.112 228 E HA -0.046 4.304 4.350 -0.001 0.000 0.190 228 E C 2.072 178.676 176.600 0.007 0.000 0.979 228 E CA 0.324 56.712 56.400 -0.019 0.000 0.814 228 E CB 0.099 29.790 29.700 -0.014 0.000 0.762 228 E HN 0.230 nan 8.360 nan 0.000 0.460 229 L N 0.662 121.898 121.223 0.022 0.000 2.027 229 L HA -0.160 4.180 4.340 -0.001 0.000 0.206 229 L C 2.402 179.327 176.870 0.091 0.000 1.074 229 L CA 0.950 55.845 54.840 0.093 0.000 0.745 229 L CB -0.265 41.850 42.059 0.093 0.000 0.898 229 L HN 0.163 nan 8.230 nan 0.000 0.433 230 I N -0.166 120.401 120.570 -0.005 0.000 2.286 230 I HA -0.300 3.869 4.170 -0.001 0.000 0.248 230 I C 1.944 177.955 176.117 -0.176 0.000 1.115 230 I CA 1.253 62.500 61.300 -0.087 0.000 1.392 230 I CB -0.328 37.586 38.000 -0.143 0.000 1.065 230 I HN 0.258 nan 8.210 nan 0.000 0.418 231 D N 1.019 121.349 120.400 -0.118 0.000 2.104 231 D HA -0.179 4.460 4.640 -0.001 0.000 0.194 231 D C 2.192 178.462 176.300 -0.049 0.000 0.994 231 D CA 1.285 55.216 54.000 -0.116 0.000 0.830 231 D CB -0.044 40.716 40.800 -0.067 0.000 0.959 231 D HN 0.214 nan 8.370 nan 0.000 0.452 232 K N 0.096 120.527 120.400 0.052 0.000 2.147 232 K HA -0.116 4.204 4.320 -0.001 0.000 0.205 232 K C 2.182 178.906 176.600 0.206 0.000 1.049 232 K CA 0.812 57.203 56.287 0.174 0.000 0.936 232 K CB -0.057 32.616 32.500 0.289 0.000 0.722 232 K HN 0.244 nan 8.250 nan 0.000 0.446 233 Q N 0.664 120.534 119.800 0.117 0.000 2.170 233 Q HA -0.151 4.188 4.340 -0.001 0.000 0.203 233 Q C 1.823 177.862 176.000 0.064 0.000 0.976 233 Q CA 1.382 57.202 55.803 0.028 0.000 0.858 233 Q CB 0.056 28.890 28.738 0.159 0.000 0.907 233 Q HN 0.241 nan 8.270 nan 0.000 0.433 234 K N 0.641 120.969 120.400 -0.119 0.000 2.031 234 K HA -0.166 4.154 4.320 -0.001 0.000 0.205 234 K C 2.002 178.601 176.600 -0.003 0.000 1.049 234 K CA 1.467 57.670 56.287 -0.140 0.000 0.939 234 K CB 0.043 32.332 32.500 -0.352 0.000 0.717 234 K HN 0.306 nan 8.250 nan 0.000 0.438 235 E N 0.460 120.662 120.200 0.004 0.000 2.153 235 E HA -0.142 4.208 4.350 -0.001 0.000 0.194 235 E C 1.754 178.391 176.600 0.062 0.000 0.988 235 E CA 1.111 57.530 56.400 0.032 0.000 0.811 235 E CB -0.137 29.584 29.700 0.035 0.000 0.746 235 E HN -0.026 nan 8.360 nan 0.000 0.466 236 V N 0.686 120.653 119.914 0.088 0.000 2.379 236 V HA -0.153 3.966 4.120 -0.001 0.000 0.243 236 V C 2.240 178.370 176.094 0.060 0.000 1.035 236 V CA 1.118 63.476 62.300 0.096 0.000 1.035 236 V CB -0.298 31.615 31.823 0.150 0.000 0.673 236 V HN 0.198 nan 8.190 nan 0.000 0.457 237 L N 0.551 121.811 121.223 0.062 0.000 1.976 237 L HA 0.103 4.443 4.340 -0.001 0.000 0.209 237 L C 1.891 178.798 176.870 0.063 0.000 1.071 237 L CA 2.360 57.237 54.840 0.061 0.000 0.746 237 L CB -1.316 40.830 42.059 0.146 0.000 0.890 237 L HN 0.473 nan 8.230 nan 0.000 0.432 238 G N -0.860 107.992 108.800 0.088 0.000 2.702 238 G HA2 -0.528 3.431 3.960 -0.001 0.000 0.342 238 G HA3 -0.528 3.431 3.960 -0.001 0.000 0.342 238 G C 1.160 176.091 174.900 0.051 0.000 1.258 238 G CA 0.708 45.848 45.100 0.066 0.000 0.990 238 G HN 0.439 nan 8.290 nan 0.000 0.548 239 D N 1.160 121.580 120.400 0.033 0.000 2.311 239 D HA -0.091 4.549 4.640 -0.001 0.000 0.212 239 D C 2.614 178.919 176.300 0.010 0.000 0.972 239 D CA 1.688 55.701 54.000 0.021 0.000 0.887 239 D CB -0.332 40.478 40.800 0.016 0.000 0.915 239 D HN 0.511 nan 8.370 nan 0.000 0.497 240 S N -0.501 115.202 115.700 0.005 0.000 2.650 240 S HA 0.146 4.616 4.470 -0.001 0.000 0.219 240 S C 0.449 175.029 174.600 -0.034 0.000 0.960 240 S CA -0.433 57.757 58.200 -0.017 0.000 0.925 240 S CB 0.271 63.456 63.200 -0.026 0.000 0.775 240 S HN 0.206 nan 8.310 nan 0.000 0.525 241 L N 1.213 122.425 121.223 -0.017 0.000 2.787 241 L HA 0.474 4.813 4.340 -0.001 0.000 0.260 241 L C -2.989 173.883 176.870 0.004 0.000 0.921 241 L CA -1.010 53.811 54.840 -0.033 0.000 0.984 241 L CB 1.943 43.951 42.059 -0.086 0.000 1.519 241 L HN -0.082 nan 8.230 nan 0.000 0.452 242 P HA 0.725 nan 4.420 nan 0.000 0.296 242 P C -1.713 175.601 177.300 0.024 0.000 1.301 242 P CA -0.138 62.974 63.100 0.019 0.000 0.862 242 P CB 1.999 33.704 31.700 0.008 0.000 1.046 243 E N 0.000 120.232 120.200 0.054 0.000 2.725 243 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 243 E CA 0.000 56.439 56.400 0.064 0.000 0.976 243 E CB 0.000 29.751 29.700 0.085 0.000 0.812 243 E HN 0.000 nan 8.360 nan 0.000 0.440