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 3otr_1_F DATA FIRST_RESID 1 DATA SEQUENCE MVVIKDIVAR EILDSRGNPT IEVDVSTEGG VFRAAVPSGA STGIYEALEL DATA SEQUENCE RDKDPKRYLG KGVLNAVEIV RQEIKPALLG KDPCDQKGID MLMVEQLDGT DATA SEQUENCE KNEWGYSKSK LGANAILGVS IACCRAGAAS KGLPLYKYIA TLAGKXXDKM DATA SEQUENCE VMPVPFFNVI NGGEHAGNGL ALQEFLIAPV GAPNIREAIR YGSETYHHLK DATA SEQUENCE NVIKNKYGLD ATNVGDEGGF APNVATAEEA LNLLVEAIKA AGYEGKIKIA DATA SEQUENCE FDAAASEFYK QDEKKYDLDY KCXXXXXSKH LTGEKLKEVY EGWLKKYPII DATA SEQUENCE SVEDPFDQDD FASFSAFTKD VGEKTQVIGD DILVTNILRI EKALKDKACN DATA SEQUENCE CLLLKVNQIG SVTEAIEACL LAQKSGWGVQ VSHRSGETED SFIADLVVGL DATA SEQUENCE RCGQIKSGSP CRSERLCKYN QLMRIEESLG ADCVYAGESF RHPKRS 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 0.000 176.295 176.300 -0.008 0.000 1.140 1 M CA 0.000 55.295 55.300 -0.009 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 V N 1.172 121.078 119.914 -0.013 0.000 2.837 2 V HA 1.017 5.137 4.120 0.000 0.000 0.310 2 V C 0.030 176.120 176.094 -0.007 0.000 1.059 2 V CA -0.663 61.634 62.300 -0.005 0.000 1.004 2 V CB 1.769 33.590 31.823 -0.004 0.000 1.045 2 V HN 0.570 nan 8.190 nan 0.000 0.465 3 V N 0.703 120.620 119.914 0.004 0.000 3.040 3 V HA 0.606 4.726 4.120 0.000 0.000 0.312 3 V C -0.109 175.993 176.094 0.012 0.000 1.115 3 V CA -1.064 61.237 62.300 0.002 0.000 0.998 3 V CB 1.862 33.687 31.823 0.002 0.000 1.042 3 V HN 0.882 nan 8.190 nan 0.000 0.433 4 I N 3.408 123.983 120.570 0.009 0.000 2.574 4 I HA 0.160 4.330 4.170 0.000 0.000 0.291 4 I C 1.220 177.348 176.117 0.018 0.000 1.131 4 I CA -0.101 61.209 61.300 0.018 0.000 1.352 4 I CB 0.559 38.564 38.000 0.009 0.000 1.431 4 I HN 0.703 nan 8.210 nan 0.000 0.543 5 K N 3.118 123.534 120.400 0.026 0.000 2.186 5 K HA 0.077 4.397 4.320 0.000 0.000 0.202 5 K C 0.249 176.857 176.600 0.014 0.000 1.052 5 K CA 0.784 57.082 56.287 0.018 0.000 0.965 5 K CB -0.016 32.495 32.500 0.019 0.000 0.746 5 K HN 0.585 nan 8.250 nan 0.000 0.457 6 D N -1.190 119.221 120.400 0.018 0.000 2.648 6 D HA 0.384 5.024 4.640 0.000 0.000 0.244 6 D C -1.570 174.740 176.300 0.016 0.000 1.244 6 D CA -0.521 53.486 54.000 0.012 0.000 0.772 6 D CB 1.471 42.275 40.800 0.007 0.000 1.379 6 D HN -0.143 nan 8.370 nan 0.000 0.428 7 I N 1.581 122.157 120.570 0.010 0.000 2.571 7 I HA 0.516 4.686 4.170 0.000 0.000 0.289 7 I C -0.441 175.678 176.117 0.003 0.000 1.115 7 I CA -1.063 60.242 61.300 0.009 0.000 1.045 7 I CB 1.956 39.959 38.000 0.006 0.000 1.238 7 I HN 0.302 nan 8.210 nan 0.000 0.424 8 V N 2.385 122.300 119.914 0.002 0.000 3.078 8 V HA 1.062 5.182 4.120 0.000 0.000 0.311 8 V C -0.681 175.411 176.094 -0.004 0.000 1.138 8 V CA -0.485 61.814 62.300 -0.002 0.000 1.007 8 V CB 1.830 33.651 31.823 -0.004 0.000 1.045 8 V HN 0.893 nan 8.190 nan 0.000 0.432 9 A N 2.663 125.479 122.820 -0.006 0.000 2.593 9 A HA 1.087 5.407 4.320 0.000 0.000 0.290 9 A C -0.580 176.999 177.584 -0.009 0.000 1.126 9 A CA -0.620 51.412 52.037 -0.009 0.000 0.695 9 A CB 2.164 21.157 19.000 -0.012 0.000 1.290 9 A HN 1.574 nan 8.150 nan 0.000 0.414 10 R N -0.086 120.406 120.500 -0.013 0.000 2.728 10 R HA 0.602 4.942 4.340 0.000 0.000 0.274 10 R C -1.263 175.023 176.300 -0.023 0.000 1.030 10 R CA -0.821 55.272 56.100 -0.012 0.000 0.876 10 R CB 1.158 31.453 30.300 -0.007 0.000 1.259 10 R HN 0.646 nan 8.270 nan 0.000 0.468 11 E N 1.929 122.114 120.200 -0.025 0.000 2.146 11 E HA 0.401 4.751 4.350 0.000 0.000 0.282 11 E C -0.396 176.172 176.600 -0.053 0.000 0.989 11 E CA -0.744 55.624 56.400 -0.053 0.000 0.799 11 E CB 0.916 30.583 29.700 -0.055 0.000 1.088 11 E HN 0.473 nan 8.360 nan 0.000 0.397 12 I N 0.705 121.233 120.570 -0.070 0.000 3.436 12 I HA 0.535 4.705 4.170 0.000 0.000 0.300 12 I C -1.125 174.937 176.117 -0.092 0.000 1.131 12 I CA -1.323 59.944 61.300 -0.054 0.000 1.001 12 I CB 1.384 39.367 38.000 -0.029 0.000 1.305 12 I HN 0.338 nan 8.210 nan 0.000 0.494 13 L N 1.697 122.885 121.223 -0.058 0.000 2.329 13 L HA 0.435 4.775 4.340 0.000 0.000 0.279 13 L C -0.918 175.931 176.870 -0.035 0.000 1.014 13 L CA -0.822 53.980 54.840 -0.064 0.000 0.814 13 L CB 1.698 43.745 42.059 -0.019 0.000 1.257 13 L HN 0.720 nan 8.230 nan 0.000 0.424 14 D N 0.016 120.393 120.400 -0.039 0.000 2.411 14 D HA 0.052 4.692 4.640 0.000 0.000 0.251 14 D C 1.103 177.403 176.300 -0.000 0.000 1.201 14 D CA -0.347 53.642 54.000 -0.018 0.000 0.996 14 D CB 0.753 41.540 40.800 -0.022 0.000 1.101 14 D HN 0.497 nan 8.370 nan 0.000 0.504 15 S N -0.571 115.134 115.700 0.008 0.000 2.465 15 S HA -0.212 4.258 4.470 0.000 0.000 0.241 15 S C 1.380 175.992 174.600 0.020 0.000 1.000 15 S CA 0.632 58.843 58.200 0.017 0.000 0.964 15 S CB -0.471 62.742 63.200 0.022 0.000 0.763 15 S HN 0.539 nan 8.310 nan 0.000 0.512 16 R N 0.438 120.948 120.500 0.017 0.000 2.362 16 R HA 0.308 4.649 4.340 0.000 0.000 0.227 16 R C 1.360 177.681 176.300 0.035 0.000 0.905 16 R CA 0.368 56.483 56.100 0.025 0.000 1.067 16 R CB 0.157 30.470 30.300 0.021 0.000 1.078 16 R HN 0.554 nan 8.270 nan 0.000 0.516 17 G N 1.244 110.064 108.800 0.034 0.000 2.141 17 G HA2 -0.275 3.685 3.960 0.000 0.000 0.242 17 G HA3 -0.275 3.685 3.960 0.000 0.000 0.242 17 G C -0.385 174.549 174.900 0.057 0.000 0.982 17 G CA -0.196 44.938 45.100 0.057 0.000 0.662 17 G HN 0.407 nan 8.290 nan 0.000 0.527 18 N N 1.229 119.930 118.700 0.002 0.000 2.456 18 N HA 0.563 5.303 4.740 0.000 0.000 0.296 18 N C -2.833 172.581 175.510 -0.159 0.000 1.102 18 N CA -1.869 51.151 53.050 -0.049 0.000 0.924 18 N CB 1.817 40.294 38.487 -0.017 0.000 1.186 18 N HN 0.003 nan 8.380 nan 0.000 0.492 19 P HA 0.076 nan 4.420 nan 0.000 0.271 19 P C -0.614 176.582 177.300 -0.173 0.000 1.218 19 P CA 0.077 62.970 63.100 -0.345 0.000 0.780 19 P CB 1.001 32.400 31.700 -0.503 0.000 0.901 20 T N 1.660 116.133 114.554 -0.136 0.000 2.816 20 T HA 0.542 4.892 4.350 0.000 0.000 0.299 20 T C -1.165 173.492 174.700 -0.072 0.000 1.230 20 T CA -0.780 61.270 62.100 -0.083 0.000 1.007 20 T CB 0.620 69.453 68.868 -0.058 0.000 1.289 20 T HN 0.221 nan 8.240 nan 0.000 0.508 21 I N 1.756 122.295 120.570 -0.053 0.000 2.488 21 I HA 0.611 4.781 4.170 0.000 0.000 0.299 21 I C -0.327 175.767 176.117 -0.037 0.000 0.984 21 I CA -0.508 60.765 61.300 -0.044 0.000 1.250 21 I CB 1.143 39.121 38.000 -0.037 0.000 1.389 21 I HN 0.704 nan 8.210 nan 0.000 0.488 22 E N 5.855 126.037 120.200 -0.031 0.000 2.246 22 E HA 0.493 4.843 4.350 0.000 0.000 0.266 22 E C -1.894 174.695 176.600 -0.019 0.000 0.880 22 E CA -0.660 55.726 56.400 -0.024 0.000 0.762 22 E CB 2.194 31.883 29.700 -0.019 0.000 1.180 22 E HN 0.411 nan 8.360 nan 0.000 0.416 23 V N 3.326 123.229 119.914 -0.019 0.000 2.628 23 V HA 0.406 4.526 4.120 0.000 0.000 0.306 23 V C -0.828 175.267 176.094 0.002 0.000 1.045 23 V CA -0.842 61.451 62.300 -0.011 0.000 0.905 23 V CB 2.026 33.838 31.823 -0.018 0.000 0.997 23 V HN 0.680 nan 8.190 nan 0.000 0.436 24 D N 2.315 122.720 120.400 0.007 0.000 2.492 24 D HA 0.521 5.162 4.640 0.000 0.000 0.248 24 D C -0.792 175.529 176.300 0.035 0.000 1.101 24 D CA -0.101 53.910 54.000 0.019 0.000 0.840 24 D CB 2.181 42.979 40.800 -0.003 0.000 1.209 24 D HN 0.226 nan 8.370 nan 0.000 0.524 25 V N 1.984 121.947 119.914 0.081 0.000 2.398 25 V HA 0.439 4.559 4.120 0.000 0.000 0.286 25 V C 0.157 176.344 176.094 0.154 0.000 1.026 25 V CA -0.461 61.899 62.300 0.101 0.000 0.868 25 V CB 1.730 33.614 31.823 0.102 0.000 0.982 25 V HN 0.446 nan 8.190 nan 0.000 0.443 26 S N 3.267 119.025 115.700 0.097 0.000 2.475 26 S HA 0.819 5.289 4.470 0.000 0.000 0.298 26 S C 0.164 174.830 174.600 0.111 0.000 1.119 26 S CA -0.593 57.658 58.200 0.084 0.000 1.085 26 S CB 1.846 65.058 63.200 0.019 0.000 1.028 26 S HN 1.008 nan 8.310 nan 0.000 0.489 27 T N -0.096 114.549 114.554 0.152 0.000 2.716 27 T HA 0.487 4.837 4.350 0.000 0.000 0.286 27 T C 0.398 175.154 174.700 0.093 0.000 1.052 27 T CA -0.778 61.397 62.100 0.125 0.000 1.024 27 T CB 0.611 69.572 68.868 0.155 0.000 1.349 27 T HN 0.246 nan 8.240 nan 0.000 0.525 28 E N 0.400 120.641 120.200 0.069 0.000 2.204 28 E HA 0.129 4.479 4.350 0.000 0.000 0.195 28 E C 1.975 178.608 176.600 0.056 0.000 0.990 28 E CA 1.417 57.844 56.400 0.044 0.000 0.821 28 E CB -0.664 29.053 29.700 0.029 0.000 0.750 28 E HN 0.812 nan 8.360 nan 0.000 0.477 29 G N -0.803 108.066 108.800 0.115 0.000 3.088 29 G HA2 0.395 4.355 3.960 0.000 0.000 0.212 29 G HA3 0.395 4.355 3.960 0.000 0.000 0.212 29 G C 0.577 175.525 174.900 0.080 0.000 1.173 29 G CA 0.264 45.448 45.100 0.140 0.000 0.779 29 G HN 0.486 nan 8.290 nan 0.000 0.540 30 G N -1.588 107.193 108.800 -0.033 0.000 2.331 30 G HA2 0.132 4.092 3.960 0.000 0.000 0.479 30 G HA3 0.132 4.092 3.960 0.000 0.000 0.479 30 G C -1.151 173.454 174.900 -0.492 0.000 1.262 30 G CA -0.403 44.518 45.100 -0.298 0.000 1.029 30 G HN 0.630 nan 8.290 nan 0.000 0.487 31 V N 0.318 119.860 119.914 -0.620 0.000 2.472 31 V HA 0.736 4.856 4.120 0.000 0.000 0.290 31 V C -0.541 175.086 176.094 -0.778 0.000 1.037 31 V CA -0.320 61.700 62.300 -0.467 0.000 0.908 31 V CB 1.155 32.840 31.823 -0.230 0.000 0.985 31 V HN 0.600 nan 8.190 nan 0.000 0.454 32 F N 3.704 123.642 119.950 -0.021 0.000 2.477 32 F HA 0.633 5.160 4.527 0.000 0.000 0.335 32 F C 0.230 176.019 175.800 -0.019 0.000 1.130 32 F CA -0.543 57.445 58.000 -0.020 0.000 0.948 32 F CB 1.547 40.531 39.000 -0.028 0.000 1.154 32 F HN 0.359 nan 8.300 nan 0.000 0.439 33 R N 2.319 122.887 120.500 0.112 0.000 2.598 33 R HA 0.929 5.269 4.340 0.000 0.000 0.279 33 R C -1.432 174.902 176.300 0.056 0.000 0.984 33 R CA -0.675 55.460 56.100 0.058 0.000 0.999 33 R CB 1.567 31.880 30.300 0.022 0.000 1.114 33 R HN 0.805 nan 8.270 nan 0.000 0.493 34 A N 2.070 124.900 122.820 0.017 0.000 2.513 34 A HA 0.659 4.979 4.320 0.000 0.000 0.296 34 A C -1.638 175.929 177.584 -0.029 0.000 1.052 34 A CA -0.509 51.518 52.037 -0.016 0.000 0.714 34 A CB 1.615 20.573 19.000 -0.070 0.000 1.279 34 A HN 0.833 nan 8.150 nan 0.000 0.397 35 A N 1.421 124.227 122.820 -0.022 0.000 2.340 35 A HA 0.803 5.124 4.320 0.000 0.000 0.331 35 A C -0.527 177.036 177.584 -0.034 0.000 1.140 35 A CA -0.525 51.499 52.037 -0.023 0.000 0.801 35 A CB 1.171 20.168 19.000 -0.006 0.000 1.234 35 A HN 1.377 nan 8.150 nan 0.000 0.469 36 V N 3.570 123.462 119.914 -0.037 0.000 2.547 36 V HA 0.508 4.628 4.120 0.000 0.000 0.299 36 V C -1.986 174.094 176.094 -0.023 0.000 1.040 36 V CA -1.375 60.902 62.300 -0.038 0.000 0.913 36 V CB 1.653 33.449 31.823 -0.044 0.000 0.992 36 V HN 0.897 nan 8.190 nan 0.000 0.449 37 P HA 0.271 nan 4.420 nan 0.000 0.281 37 P C -0.474 176.816 177.300 -0.018 0.000 1.281 37 P CA -0.444 62.650 63.100 -0.009 0.000 0.811 37 P CB 0.887 32.589 31.700 0.003 0.000 1.154 38 S N -1.232 114.456 115.700 -0.020 0.000 2.572 38 S HA 0.499 4.969 4.470 0.000 0.000 0.279 38 S C 0.713 175.303 174.600 -0.017 0.000 1.341 38 S CA 0.277 58.465 58.200 -0.020 0.000 1.043 38 S CB 0.110 63.299 63.200 -0.018 0.000 0.887 38 S HN 0.736 nan 8.310 nan 0.000 0.516 39 G N 0.774 109.567 108.800 -0.011 0.000 3.382 39 G HA2 0.752 4.712 3.960 0.000 0.000 0.183 39 G HA3 0.752 4.712 3.960 0.000 0.000 0.183 39 G C -0.865 174.036 174.900 0.001 0.000 1.246 39 G CA -0.358 44.739 45.100 -0.006 0.000 0.828 39 G HN 1.542 nan 8.290 nan 0.000 0.728 40 A N -0.642 122.181 122.820 0.005 0.000 2.488 40 A HA 0.598 4.918 4.320 0.000 0.000 0.295 40 A C 0.382 177.972 177.584 0.010 0.000 1.045 40 A CA 0.594 52.637 52.037 0.009 0.000 0.703 40 A CB 1.389 20.396 19.000 0.012 0.000 1.271 40 A HN 1.448 nan 8.150 nan 0.000 0.400 41 S N 0.477 116.183 115.700 0.009 0.000 2.528 41 S HA 0.215 4.685 4.470 0.000 0.000 0.219 41 S C 0.783 175.388 174.600 0.009 0.000 0.985 41 S CA 0.973 59.178 58.200 0.009 0.000 0.914 41 S CB -0.425 62.780 63.200 0.009 0.000 0.776 41 S HN 1.705 nan 8.310 nan 0.000 0.526 42 T N -2.294 112.265 114.554 0.008 0.000 2.906 42 T HA 0.789 5.139 4.350 0.000 0.000 0.295 42 T C -0.242 174.459 174.700 0.002 0.000 1.075 42 T CA -0.340 61.762 62.100 0.004 0.000 1.005 42 T CB 1.675 70.545 68.868 0.002 0.000 1.136 42 T HN 0.939 nan 8.240 nan 0.000 0.498 43 G N -0.129 108.664 108.800 -0.011 0.000 2.358 43 G HA2 0.399 4.359 3.960 0.000 0.000 0.303 43 G HA3 0.399 4.359 3.960 0.000 0.000 0.303 43 G C -0.325 174.535 174.900 -0.066 0.000 1.537 43 G CA -0.329 44.758 45.100 -0.023 0.000 0.928 43 G HN 0.983 nan 8.290 nan 0.000 0.656 44 I N -0.610 119.858 120.570 -0.169 0.000 4.035 44 I HA 0.285 4.455 4.170 0.000 0.000 0.321 44 I C 1.099 177.013 176.117 -0.338 0.000 1.289 44 I CA 0.024 61.146 61.300 -0.297 0.000 1.236 44 I CB 0.407 38.121 38.000 -0.478 0.000 1.076 44 I HN 0.566 nan 8.210 nan 0.000 0.418 45 Y N 0.531 120.816 120.300 -0.025 0.000 2.581 45 Y HA 0.307 4.858 4.550 0.000 0.000 0.271 45 Y C 1.010 176.887 175.900 -0.039 0.000 1.100 45 Y CA -0.533 57.505 58.100 -0.103 0.000 1.281 45 Y CB -0.089 38.196 38.460 -0.291 0.000 1.237 45 Y HN -0.052 nan 8.280 nan 0.000 0.514 46 E N 0.917 121.188 120.200 0.117 0.000 2.391 46 E HA 0.441 4.791 4.350 0.000 0.000 0.255 46 E C -0.312 176.328 176.600 0.067 0.000 1.187 46 E CA -0.311 56.134 56.400 0.075 0.000 0.941 46 E CB 0.709 30.439 29.700 0.050 0.000 1.010 46 E HN 0.197 nan 8.360 nan 0.000 0.458 47 A N 2.192 125.048 122.820 0.059 0.000 2.320 47 A HA 0.341 4.662 4.320 0.000 0.000 0.287 47 A C -0.384 177.223 177.584 0.039 0.000 1.181 47 A CA -0.410 51.662 52.037 0.058 0.000 0.831 47 A CB 0.021 19.054 19.000 0.055 0.000 1.102 47 A HN 0.443 nan 8.150 nan 0.000 0.513 48 L N 2.844 124.089 121.223 0.035 0.000 2.312 48 L HA 0.340 4.680 4.340 0.000 0.000 0.281 48 L C 0.853 177.733 176.870 0.016 0.000 1.070 48 L CA -0.570 54.284 54.840 0.023 0.000 0.805 48 L CB 1.116 43.188 42.059 0.021 0.000 1.174 48 L HN 0.927 nan 8.230 nan 0.000 0.434 49 E N 2.630 122.836 120.200 0.010 0.000 2.345 49 E HA 0.394 4.744 4.350 0.000 0.000 0.259 49 E C -1.064 175.538 176.600 0.003 0.000 1.117 49 E CA -0.860 55.542 56.400 0.003 0.000 0.913 49 E CB 1.651 31.349 29.700 -0.003 0.000 1.057 49 E HN 0.269 nan 8.360 nan 0.000 0.432 50 L N 1.876 123.099 121.223 -0.000 0.000 2.287 50 L HA 0.384 4.724 4.340 0.000 0.000 0.287 50 L C -0.869 176.000 176.870 -0.002 0.000 1.022 50 L CA -0.430 54.411 54.840 0.001 0.000 0.814 50 L CB 0.983 43.042 42.059 0.001 0.000 1.217 50 L HN 0.493 nan 8.230 nan 0.000 0.420 51 R N 2.931 123.433 120.500 0.003 0.000 2.711 51 R HA 0.335 4.675 4.340 0.000 0.000 0.284 51 R C 0.024 176.331 176.300 0.011 0.000 0.968 51 R CA -0.717 55.386 56.100 0.005 0.000 0.924 51 R CB 1.510 31.814 30.300 0.008 0.000 1.162 51 R HN 0.577 nan 8.270 nan 0.000 0.465 52 D N 1.709 122.119 120.400 0.016 0.000 2.149 52 D HA -0.063 4.577 4.640 0.000 0.000 0.201 52 D C -0.033 176.282 176.300 0.025 0.000 0.972 52 D CA 0.861 54.874 54.000 0.023 0.000 0.835 52 D CB 0.143 40.963 40.800 0.032 0.000 0.966 52 D HN 0.472 nan 8.370 nan 0.000 0.476 53 K N 0.275 120.692 120.400 0.029 0.000 3.129 53 K HA -0.181 4.139 4.320 0.000 0.000 0.273 53 K C -0.663 175.956 176.600 0.031 0.000 1.123 53 K CA 0.531 56.835 56.287 0.029 0.000 0.800 53 K CB -1.441 31.072 32.500 0.021 0.000 1.238 53 K HN 0.153 nan 8.250 nan 0.000 0.492 54 D N 0.606 121.029 120.400 0.039 0.000 2.347 54 D HA 0.141 4.781 4.640 0.000 0.000 0.235 54 D C -1.135 175.188 176.300 0.038 0.000 1.149 54 D CA -2.532 51.490 54.000 0.036 0.000 0.850 54 D CB 1.208 42.033 40.800 0.042 0.000 1.061 54 D HN -0.084 nan 8.370 nan 0.000 0.487 55 P HA -0.152 nan 4.420 nan 0.000 0.218 55 P C 0.670 177.981 177.300 0.017 0.000 1.148 55 P CA 1.109 64.223 63.100 0.024 0.000 0.822 55 P CB 0.299 32.009 31.700 0.017 0.000 0.784 56 K N -1.051 119.356 120.400 0.012 0.000 2.439 56 K HA 0.020 4.340 4.320 0.000 0.000 0.197 56 K C 1.071 177.663 176.600 -0.013 0.000 1.041 56 K CA 0.416 56.702 56.287 -0.002 0.000 0.970 56 K CB 0.070 32.569 32.500 -0.002 0.000 0.773 56 K HN 0.095 nan 8.250 nan 0.000 0.479 57 R N 0.188 120.696 120.500 0.014 0.000 2.476 57 R HA 0.129 4.469 4.340 0.000 0.000 0.305 57 R C -0.964 175.407 176.300 0.119 0.000 0.965 57 R CA -0.723 55.394 56.100 0.027 0.000 0.867 57 R CB 0.856 31.209 30.300 0.089 0.000 1.176 57 R HN 0.058 nan 8.270 nan 0.000 0.447 58 Y N 3.958 124.263 120.300 0.009 0.000 3.086 58 Y HA -0.305 4.245 4.550 0.000 0.000 0.214 58 Y C 0.504 176.411 175.900 0.011 0.000 1.174 58 Y CA 0.880 58.986 58.100 0.010 0.000 1.167 58 Y CB -1.361 37.105 38.460 0.010 0.000 1.285 58 Y HN 0.749 nan 8.280 nan 0.000 0.562 59 L N -1.478 119.810 121.223 0.107 0.000 3.839 59 L HA -0.376 3.964 4.340 0.000 0.000 0.416 59 L C 1.527 178.443 176.870 0.076 0.000 1.195 59 L CA 0.981 55.867 54.840 0.077 0.000 0.946 59 L CB -1.670 40.434 42.059 0.074 0.000 1.891 59 L HN 0.919 nan 8.230 nan 0.000 0.963 60 G N -0.817 108.033 108.800 0.084 0.000 2.184 60 G HA2 -0.348 3.613 3.960 0.000 0.000 0.264 60 G HA3 -0.348 3.613 3.960 0.000 0.000 0.264 60 G C 0.690 175.628 174.900 0.064 0.000 0.975 60 G CA 0.665 45.804 45.100 0.066 0.000 0.642 60 G HN 0.522 nan 8.290 nan 0.000 0.536 61 K N 0.937 121.385 120.400 0.081 0.000 2.469 61 K HA 0.349 4.669 4.320 0.000 0.000 0.201 61 K C 1.661 178.264 176.600 0.005 0.000 1.028 61 K CA 0.120 56.431 56.287 0.040 0.000 1.170 61 K CB 0.383 32.903 32.500 0.033 0.000 0.874 61 K HN 0.423 nan 8.250 nan 0.000 0.507 62 G N 0.716 109.544 108.800 0.047 0.000 2.664 62 G HA2 0.149 4.109 3.960 0.000 0.000 0.242 62 G HA3 0.149 4.109 3.960 0.000 0.000 0.242 62 G C 0.541 175.429 174.900 -0.020 0.000 1.225 62 G CA -0.307 44.801 45.100 0.014 0.000 0.849 62 G HN 0.145 nan 8.290 nan 0.000 0.581 63 V N -0.558 119.333 119.914 -0.039 0.000 3.070 63 V HA 0.314 4.434 4.120 0.000 0.000 0.355 63 V C 1.498 177.582 176.094 -0.017 0.000 1.400 63 V CA -0.176 62.105 62.300 -0.032 0.000 1.170 63 V CB -0.500 31.292 31.823 -0.052 0.000 1.169 63 V HN 0.598 nan 8.190 nan 0.000 0.554 64 L N -0.024 121.199 121.223 0.000 0.000 2.141 64 L HA -0.022 4.319 4.340 0.000 0.000 0.209 64 L C 2.460 179.333 176.870 0.005 0.000 1.094 64 L CA 1.607 56.452 54.840 0.008 0.000 0.763 64 L CB -0.562 41.511 42.059 0.023 0.000 0.908 64 L HN 0.413 nan 8.230 nan 0.000 0.437 65 N N 0.607 119.311 118.700 0.006 0.000 2.166 65 N HA -0.145 4.596 4.740 0.000 0.000 0.186 65 N C 1.907 177.417 175.510 0.000 0.000 1.019 65 N CA 1.506 54.559 53.050 0.005 0.000 0.856 65 N CB -0.320 38.171 38.487 0.007 0.000 0.993 65 N HN 0.303 nan 8.380 nan 0.000 0.426 66 A N 0.566 123.383 122.820 -0.004 0.000 1.898 66 A HA -0.060 4.261 4.320 0.000 0.000 0.216 66 A C 2.441 180.020 177.584 -0.009 0.000 1.181 66 A CA 1.180 53.212 52.037 -0.009 0.000 0.620 66 A CB -0.734 18.258 19.000 -0.014 0.000 0.819 66 A HN 0.100 nan 8.150 nan 0.000 0.442 67 V N 0.367 120.275 119.914 -0.009 0.000 2.343 67 V HA -0.209 3.911 4.120 0.000 0.000 0.247 67 V C 2.494 178.585 176.094 -0.004 0.000 1.051 67 V CA 2.098 64.393 62.300 -0.008 0.000 1.036 67 V CB -0.680 31.139 31.823 -0.007 0.000 0.654 67 V HN 0.512 nan 8.190 nan 0.000 0.451 68 E N -0.237 119.962 120.200 -0.001 0.000 2.152 68 E HA -0.078 4.272 4.350 0.000 0.000 0.192 68 E C 2.162 178.762 176.600 -0.001 0.000 0.983 68 E CA 0.953 57.353 56.400 0.000 0.000 0.818 68 E CB -0.157 29.544 29.700 0.003 0.000 0.758 68 E HN 0.570 nan 8.360 nan 0.000 0.467 69 I N 0.504 121.072 120.570 -0.003 0.000 2.252 69 I HA -0.229 3.941 4.170 0.000 0.000 0.245 69 I C 2.306 178.419 176.117 -0.006 0.000 1.102 69 I CA 0.699 61.997 61.300 -0.004 0.000 1.385 69 I CB -0.159 37.839 38.000 -0.004 0.000 1.064 69 I HN -0.058 nan 8.210 nan 0.000 0.414 70 V N 0.781 120.691 119.914 -0.008 0.000 2.343 70 V HA -0.277 3.843 4.120 0.000 0.000 0.247 70 V C 2.582 178.673 176.094 -0.006 0.000 1.051 70 V CA 1.952 64.247 62.300 -0.009 0.000 1.036 70 V CB -0.788 31.029 31.823 -0.011 0.000 0.654 70 V HN 0.424 nan 8.190 nan 0.000 0.451 71 R N -0.295 120.202 120.500 -0.004 0.000 2.090 71 R HA -0.101 4.239 4.340 0.000 0.000 0.228 71 R C 2.092 178.391 176.300 -0.002 0.000 1.110 71 R CA 1.377 57.475 56.100 -0.003 0.000 0.973 71 R CB 0.011 30.309 30.300 -0.002 0.000 0.869 71 R HN 0.572 nan 8.270 nan 0.000 0.440 72 Q N -1.320 118.479 119.800 -0.002 0.000 2.319 72 Q HA 0.065 4.405 4.340 0.000 0.000 0.209 72 Q C 0.637 176.636 176.000 -0.003 0.000 0.884 72 Q CA 0.335 56.137 55.803 -0.002 0.000 0.938 72 Q CB 1.179 29.917 28.738 -0.000 0.000 1.098 72 Q HN 0.405 nan 8.270 nan 0.000 0.517 73 E N -0.452 119.745 120.200 -0.004 0.000 2.717 73 E HA 0.066 4.416 4.350 0.000 0.000 0.204 73 E C 1.598 178.193 176.600 -0.008 0.000 0.911 73 E CA -0.080 56.316 56.400 -0.005 0.000 1.370 73 E CB 0.597 30.294 29.700 -0.005 0.000 1.315 73 E HN 0.076 nan 8.360 nan 0.000 0.643 74 I N 2.259 122.824 120.570 -0.009 0.000 2.233 74 I HA -0.181 3.990 4.170 0.000 0.000 0.243 74 I C 2.489 178.601 176.117 -0.009 0.000 1.093 74 I CA 1.385 62.678 61.300 -0.011 0.000 1.380 74 I CB -0.852 37.140 38.000 -0.013 0.000 1.067 74 I HN 0.083 nan 8.210 nan 0.000 0.413 75 K N 1.440 121.837 120.400 -0.006 0.000 2.001 75 K HA -0.185 4.135 4.320 0.000 0.000 0.214 75 K C -0.513 176.085 176.600 -0.004 0.000 1.050 75 K CA 2.212 58.496 56.287 -0.004 0.000 0.934 75 K CB -1.020 31.479 32.500 -0.002 0.000 0.718 75 K HN 0.142 nan 8.250 nan 0.000 0.443 76 P HA -0.123 nan 4.420 nan 0.000 0.218 76 P C 0.669 177.966 177.300 -0.005 0.000 1.148 76 P CA 1.746 64.843 63.100 -0.004 0.000 0.822 76 P CB -0.031 31.667 31.700 -0.003 0.000 0.784 77 A N -1.149 121.666 122.820 -0.007 0.000 2.016 77 A HA -0.027 4.293 4.320 0.000 0.000 0.217 77 A C 2.038 179.616 177.584 -0.010 0.000 1.162 77 A CA 1.084 53.115 52.037 -0.009 0.000 0.662 77 A CB -1.187 17.805 19.000 -0.012 0.000 0.812 77 A HN 0.150 nan 8.150 nan 0.000 0.450 78 L N -0.604 120.614 121.223 -0.009 0.000 2.515 78 L HA 0.235 4.576 4.340 0.000 0.000 0.223 78 L C 0.148 177.016 176.870 -0.005 0.000 1.079 78 L CA -0.323 54.512 54.840 -0.008 0.000 0.857 78 L CB -0.241 41.812 42.059 -0.009 0.000 1.050 78 L HN 0.206 nan 8.230 nan 0.000 0.476 79 L N 1.245 122.467 121.223 -0.003 0.000 2.615 79 L HA -0.077 4.263 4.340 0.000 0.000 0.284 79 L C 1.422 178.291 176.870 -0.001 0.000 1.237 79 L CA 1.149 55.989 54.840 -0.000 0.000 0.905 79 L CB -0.133 41.926 42.059 0.000 0.000 1.149 79 L HN 0.464 nan 8.230 nan 0.000 0.499 80 G N 2.184 110.984 108.800 0.001 0.000 2.199 80 G HA2 -0.260 3.700 3.960 0.000 0.000 0.254 80 G HA3 -0.260 3.700 3.960 0.000 0.000 0.254 80 G C 0.334 175.233 174.900 -0.002 0.000 0.982 80 G CA -0.080 45.019 45.100 -0.000 0.000 0.632 80 G HN 0.561 nan 8.290 nan 0.000 0.529 81 K N 0.855 121.253 120.400 -0.004 0.000 2.144 81 K HA 0.377 4.697 4.320 0.000 0.000 0.270 81 K C -0.435 176.160 176.600 -0.008 0.000 1.005 81 K CA -0.614 55.669 56.287 -0.006 0.000 0.932 81 K CB 0.944 33.439 32.500 -0.008 0.000 1.021 81 K HN 0.138 nan 8.250 nan 0.000 0.462 82 D N 3.703 124.098 120.400 -0.009 0.000 2.382 82 D HA 0.007 4.647 4.640 0.000 0.000 0.259 82 D C -1.416 174.874 176.300 -0.017 0.000 1.224 82 D CA -1.999 51.993 54.000 -0.013 0.000 0.894 82 D CB 0.984 41.780 40.800 -0.007 0.000 1.127 82 D HN 0.219 nan 8.370 nan 0.000 0.487 83 P HA -0.104 nan 4.420 nan 0.000 0.222 83 P C 1.264 178.549 177.300 -0.025 0.000 1.147 83 P CA 0.470 63.541 63.100 -0.048 0.000 0.790 83 P CB 0.053 31.690 31.700 -0.105 0.000 0.780 84 C N -0.303 118.991 119.300 -0.011 0.000 2.432 84 C HA -0.038 4.422 4.460 0.000 0.000 0.282 84 C C 1.487 176.535 174.990 0.097 0.000 1.388 84 C CA 0.346 59.410 59.018 0.078 0.000 1.777 84 C CB -1.931 25.847 27.740 0.063 0.000 1.882 84 C HN 0.239 nan 8.230 nan 0.000 0.520 85 D N 0.614 121.038 120.400 0.041 0.000 2.600 85 D HA 0.070 4.711 4.640 0.000 0.000 0.226 85 D C 1.385 177.697 176.300 0.021 0.000 1.119 85 D CA 0.229 54.243 54.000 0.024 0.000 1.051 85 D CB 0.015 40.819 40.800 0.007 0.000 1.106 85 D HN 0.334 nan 8.370 nan 0.000 0.491 86 Q N 2.526 122.350 119.800 0.039 0.000 2.014 86 Q HA -0.227 4.113 4.340 0.000 0.000 0.207 86 Q C 1.790 177.791 176.000 0.001 0.000 0.993 86 Q CA 1.924 57.745 55.803 0.029 0.000 0.850 86 Q CB -0.038 28.723 28.738 0.038 0.000 0.916 86 Q HN 0.405 nan 8.270 nan 0.000 0.417 87 K N -1.232 119.163 120.400 -0.009 0.000 2.113 87 K HA -0.147 4.173 4.320 0.000 0.000 0.208 87 K C 1.881 178.467 176.600 -0.023 0.000 1.047 87 K CA 1.492 57.768 56.287 -0.018 0.000 0.928 87 K CB -0.645 31.843 32.500 -0.020 0.000 0.716 87 K HN 0.384 nan 8.250 nan 0.000 0.446 88 G N 1.157 109.946 108.800 -0.018 0.000 2.404 88 G HA2 -0.200 3.760 3.960 0.000 0.000 0.215 88 G HA3 -0.200 3.760 3.960 0.000 0.000 0.215 88 G C 1.497 176.381 174.900 -0.027 0.000 1.174 88 G CA 0.887 45.974 45.100 -0.021 0.000 0.780 88 G HN 0.252 nan 8.290 nan 0.000 0.537 89 I N 0.953 121.510 120.570 -0.021 0.000 2.142 89 I HA -0.131 4.039 4.170 0.000 0.000 0.240 89 I C 2.366 178.461 176.117 -0.037 0.000 1.078 89 I CA 1.249 62.534 61.300 -0.025 0.000 1.343 89 I CB -0.279 37.710 38.000 -0.018 0.000 1.046 89 I HN 0.045 nan 8.210 nan 0.000 0.405 90 D N 0.667 121.046 120.400 -0.035 0.000 2.133 90 D HA -0.188 4.452 4.640 0.000 0.000 0.195 90 D C 2.186 178.441 176.300 -0.074 0.000 0.997 90 D CA 1.425 55.397 54.000 -0.047 0.000 0.840 90 D CB -0.167 40.613 40.800 -0.035 0.000 0.947 90 D HN 0.217 nan 8.370 nan 0.000 0.452 91 M N -0.159 119.395 119.600 -0.078 0.000 2.349 91 M HA -0.006 4.474 4.480 0.000 0.000 0.266 91 M C 2.126 178.354 176.300 -0.120 0.000 1.076 91 M CA 0.374 55.603 55.300 -0.118 0.000 1.126 91 M CB -0.759 31.785 32.600 -0.095 0.000 1.392 91 M HN 0.054 nan 8.290 nan 0.000 0.440 92 L N 0.759 121.934 121.223 -0.080 0.000 2.017 92 L HA -0.129 4.211 4.340 0.000 0.000 0.208 92 L C 2.225 179.051 176.870 -0.074 0.000 1.073 92 L CA 1.847 56.647 54.840 -0.066 0.000 0.745 92 L CB -0.498 41.535 42.059 -0.044 0.000 0.894 92 L HN 0.210 nan 8.230 nan 0.000 0.432 93 M N -2.034 117.523 119.600 -0.073 0.000 2.099 93 M HA -0.161 4.319 4.480 0.000 0.000 0.262 93 M C 2.064 178.308 176.300 -0.093 0.000 1.067 93 M CA 1.565 56.825 55.300 -0.066 0.000 1.124 93 M CB -0.351 32.217 32.600 -0.053 0.000 1.353 93 M HN 0.143 nan 8.290 nan 0.000 0.410 94 V N 0.211 120.041 119.914 -0.141 0.000 2.323 94 V HA -0.187 3.933 4.120 0.000 0.000 0.244 94 V C 1.854 177.713 176.094 -0.392 0.000 1.041 94 V CA 1.779 63.947 62.300 -0.220 0.000 1.025 94 V CB -0.611 31.061 31.823 -0.252 0.000 0.656 94 V HN 0.466 nan 8.190 nan 0.000 0.451 95 E N -0.844 119.093 120.200 -0.438 0.000 2.340 95 E HA -0.038 4.312 4.350 0.000 0.000 0.194 95 E C 2.085 178.594 176.600 -0.153 0.000 0.996 95 E CA 0.390 56.512 56.400 -0.463 0.000 0.869 95 E CB 0.225 29.672 29.700 -0.422 0.000 0.835 95 E HN 0.659 nan 8.360 nan 0.000 0.493 96 Q N 0.080 119.815 119.800 -0.108 0.000 2.514 96 Q HA 0.148 4.488 4.340 0.000 0.000 0.208 96 Q C 2.283 178.265 176.000 -0.029 0.000 0.938 96 Q CA 0.145 55.919 55.803 -0.048 0.000 0.892 96 Q CB 0.259 28.971 28.738 -0.043 0.000 1.050 96 Q HN 0.141 nan 8.270 nan 0.000 0.595 97 L N 1.029 122.230 121.223 -0.037 0.000 2.046 97 L HA -0.174 4.167 4.340 0.000 0.000 0.208 97 L C 2.088 178.952 176.870 -0.010 0.000 1.077 97 L CA 1.131 55.958 54.840 -0.021 0.000 0.747 97 L CB -0.264 41.780 42.059 -0.024 0.000 0.896 97 L HN 0.336 nan 8.230 nan 0.000 0.432 98 D N -0.783 119.609 120.400 -0.014 0.000 2.628 98 D HA 0.008 4.648 4.640 0.000 0.000 0.258 98 D C 1.604 177.930 176.300 0.044 0.000 1.165 98 D CA 1.380 55.388 54.000 0.013 0.000 0.991 98 D CB 0.388 41.196 40.800 0.013 0.000 1.104 98 D HN 0.194 nan 8.370 nan 0.000 0.438 99 G N 0.585 109.421 108.800 0.060 0.000 2.189 99 G HA2 -0.261 3.699 3.960 0.000 0.000 0.267 99 G HA3 -0.261 3.699 3.960 0.000 0.000 0.267 99 G C 0.499 175.559 174.900 0.266 0.000 0.975 99 G CA 1.209 46.414 45.100 0.174 0.000 0.644 99 G HN 0.675 nan 8.290 nan 0.000 0.537 100 T N -1.131 113.542 114.554 0.198 0.000 2.851 100 T HA 0.599 4.949 4.350 0.000 0.000 0.298 100 T C -0.029 174.748 174.700 0.128 0.000 0.977 100 T CA -0.006 62.173 62.100 0.131 0.000 1.126 100 T CB 2.073 70.989 68.868 0.081 0.000 0.916 100 T HN 0.415 nan 8.240 nan 0.000 0.529 101 K N 2.821 123.219 120.400 -0.003 0.000 2.316 101 K HA 0.441 4.761 4.320 0.000 0.000 0.251 101 K C -0.055 176.504 176.600 -0.068 0.000 0.934 101 K CA -1.025 55.187 56.287 -0.124 0.000 0.802 101 K CB 1.477 33.806 32.500 -0.286 0.000 1.171 101 K HN 0.832 nan 8.250 nan 0.000 0.426 102 N N -0.075 118.599 118.700 -0.043 0.000 2.823 102 N HA 0.098 4.838 4.740 0.000 0.000 0.324 102 N C 0.179 175.657 175.510 -0.054 0.000 1.336 102 N CA -0.473 52.574 53.050 -0.005 0.000 0.861 102 N CB 0.192 38.721 38.487 0.070 0.000 1.157 102 N HN 0.475 nan 8.380 nan 0.000 0.585 103 E N -1.688 118.473 120.200 -0.064 0.000 2.502 103 E HA 0.025 4.376 4.350 0.000 0.000 0.194 103 E C -0.264 176.030 176.600 -0.511 0.000 1.062 103 E CA 0.417 56.633 56.400 -0.306 0.000 0.867 103 E CB -0.177 29.279 29.700 -0.406 0.000 0.888 103 E HN 0.572 nan 8.360 nan 0.000 0.510 104 W N 0.348 121.641 121.300 -0.010 0.000 2.499 104 W HA 0.375 5.035 4.660 0.000 0.000 0.362 104 W C 0.672 177.181 176.519 -0.016 0.000 0.945 104 W CA -0.006 57.350 57.345 0.019 0.000 1.721 104 W CB 1.298 30.829 29.460 0.119 0.000 1.156 104 W HN 0.056 nan 8.180 nan 0.000 0.547 105 G N -0.381 108.457 108.800 0.063 0.000 2.334 105 G HA2 -0.078 3.882 3.960 0.000 0.000 0.315 105 G HA3 -0.078 3.882 3.960 0.000 0.000 0.315 105 G C -1.687 173.151 174.900 -0.104 0.000 1.284 105 G CA -1.453 43.622 45.100 -0.043 0.000 0.985 105 G HN -0.145 nan 8.290 nan 0.000 0.504 106 Y N 1.619 121.957 120.300 0.062 0.000 2.537 106 Y HA 0.339 4.890 4.550 0.000 0.000 0.339 106 Y C 2.115 178.046 175.900 0.050 0.000 1.066 106 Y CA 0.768 58.895 58.100 0.045 0.000 1.357 106 Y CB 1.301 39.779 38.460 0.029 0.000 1.175 106 Y HN 0.708 nan 8.280 nan 0.000 0.525 107 S N 1.629 117.425 115.700 0.161 0.000 2.436 107 S HA -0.076 4.394 4.470 0.000 0.000 0.228 107 S C 0.715 175.375 174.600 0.100 0.000 1.014 107 S CA 0.440 58.706 58.200 0.111 0.000 0.950 107 S CB -0.287 62.957 63.200 0.073 0.000 0.784 107 S HN 0.780 nan 8.310 nan 0.000 0.504 108 K N 0.790 121.259 120.400 0.116 0.000 3.129 108 K HA -0.159 4.161 4.320 0.000 0.000 0.273 108 K C 1.068 177.697 176.600 0.048 0.000 1.123 108 K CA 0.719 57.051 56.287 0.074 0.000 0.800 108 K CB -2.586 29.948 32.500 0.057 0.000 1.238 108 K HN 0.704 nan 8.250 nan 0.000 0.492 109 S N -0.212 115.517 115.700 0.048 0.000 2.453 109 S HA -0.077 4.393 4.470 0.000 0.000 0.231 109 S C 1.600 176.214 174.600 0.024 0.000 1.005 109 S CA 0.629 58.848 58.200 0.032 0.000 0.949 109 S CB 0.139 63.356 63.200 0.029 0.000 0.774 109 S HN 0.384 nan 8.310 nan 0.000 0.510 110 K N 0.582 120.998 120.400 0.027 0.000 2.007 110 K HA 0.133 4.453 4.320 0.000 0.000 0.206 110 K C 1.675 178.282 176.600 0.013 0.000 1.047 110 K CA 1.091 57.389 56.287 0.019 0.000 0.937 110 K CB -0.333 32.179 32.500 0.020 0.000 0.718 110 K HN 0.271 nan 8.250 nan 0.000 0.438 111 L N -0.337 120.892 121.223 0.011 0.000 2.307 111 L HA 0.147 4.487 4.340 0.000 0.000 0.211 111 L C 0.652 177.523 176.870 0.002 0.000 1.099 111 L CA 0.682 55.524 54.840 0.004 0.000 0.816 111 L CB -0.274 41.783 42.059 -0.002 0.000 0.952 111 L HN 0.392 nan 8.230 nan 0.000 0.455 112 G N -1.152 107.652 108.800 0.007 0.000 3.322 112 G HA2 0.044 4.005 3.960 0.000 0.000 0.686 112 G HA3 0.044 4.005 3.960 0.000 0.000 0.686 112 G C 0.737 175.638 174.900 0.001 0.000 1.015 112 G CA -0.185 44.918 45.100 0.005 0.000 0.826 112 G HN 0.332 nan 8.290 nan 0.000 0.538 113 A N 2.533 125.357 122.820 0.006 0.000 1.978 113 A HA -0.146 4.174 4.320 0.000 0.000 0.220 113 A C 2.393 179.970 177.584 -0.012 0.000 1.170 113 A CA 2.398 54.436 52.037 0.002 0.000 0.636 113 A CB -0.408 18.599 19.000 0.011 0.000 0.810 113 A HN 1.687 nan 8.150 nan 0.000 0.448 114 N N 0.990 119.682 118.700 -0.013 0.000 2.188 114 N HA -0.050 4.690 4.740 0.000 0.000 0.184 114 N C 1.643 177.136 175.510 -0.029 0.000 1.018 114 N CA 1.913 54.949 53.050 -0.023 0.000 0.858 114 N CB -0.942 37.531 38.487 -0.023 0.000 0.989 114 N HN 0.384 nan 8.380 nan 0.000 0.426 115 A N 1.484 124.290 122.820 -0.023 0.000 1.873 115 A HA 0.073 4.393 4.320 0.000 0.000 0.215 115 A C 2.466 180.032 177.584 -0.030 0.000 1.186 115 A CA 1.064 53.086 52.037 -0.024 0.000 0.616 115 A CB -0.732 18.258 19.000 -0.017 0.000 0.823 115 A HN 0.270 nan 8.150 nan 0.000 0.442 116 I N -0.794 119.760 120.570 -0.028 0.000 2.179 116 I HA -0.224 3.946 4.170 0.000 0.000 0.242 116 I C 2.445 178.533 176.117 -0.048 0.000 1.088 116 I CA 1.237 62.517 61.300 -0.034 0.000 1.357 116 I CB -0.328 37.656 38.000 -0.028 0.000 1.051 116 I HN 0.366 nan 8.210 nan 0.000 0.409 117 L N 1.341 122.533 121.223 -0.052 0.000 2.083 117 L HA -0.094 4.247 4.340 0.000 0.000 0.209 117 L C 2.335 179.139 176.870 -0.110 0.000 1.083 117 L CA 2.136 56.928 54.840 -0.080 0.000 0.752 117 L CB -1.192 40.824 42.059 -0.073 0.000 0.899 117 L HN 0.192 nan 8.230 nan 0.000 0.433 118 G N -1.026 107.724 108.800 -0.083 0.000 2.459 118 G HA2 -0.243 3.717 3.960 0.000 0.000 0.217 118 G HA3 -0.243 3.717 3.960 0.000 0.000 0.217 118 G C 1.533 176.388 174.900 -0.076 0.000 1.183 118 G CA 1.235 46.286 45.100 -0.081 0.000 0.776 118 G HN 0.325 nan 8.290 nan 0.000 0.552 119 V N 0.665 120.545 119.914 -0.056 0.000 2.407 119 V HA -0.174 3.946 4.120 0.000 0.000 0.248 119 V C 3.026 179.087 176.094 -0.056 0.000 1.055 119 V CA 2.186 64.460 62.300 -0.043 0.000 1.049 119 V CB -0.372 31.432 31.823 -0.032 0.000 0.662 119 V HN 0.486 nan 8.190 nan 0.000 0.455 120 S N -0.211 115.446 115.700 -0.072 0.000 2.353 120 S HA -0.171 4.299 4.470 0.000 0.000 0.222 120 S C 1.910 176.444 174.600 -0.109 0.000 1.035 120 S CA 1.938 60.093 58.200 -0.075 0.000 1.025 120 S CB -0.319 62.835 63.200 -0.077 0.000 0.902 120 S HN 0.523 nan 8.310 nan 0.000 0.440 121 I N 1.478 121.924 120.570 -0.206 0.000 2.252 121 I HA -0.109 4.061 4.170 0.000 0.000 0.245 121 I C 2.831 178.861 176.117 -0.146 0.000 1.102 121 I CA 1.039 62.139 61.300 -0.333 0.000 1.385 121 I CB -0.606 37.019 38.000 -0.625 0.000 1.064 121 I HN 0.377 nan 8.210 nan 0.000 0.414 122 A N 0.051 122.818 122.820 -0.089 0.000 1.940 122 A HA -0.237 4.083 4.320 0.000 0.000 0.219 122 A C 2.428 179.999 177.584 -0.023 0.000 1.176 122 A CA 1.891 53.923 52.037 -0.007 0.000 0.631 122 A CB -1.198 17.813 19.000 0.018 0.000 0.814 122 A HN 0.550 nan 8.150 nan 0.000 0.446 123 C N -1.964 117.309 119.300 -0.044 0.000 2.440 123 C HA -0.100 4.360 4.460 0.000 0.000 0.278 123 C C 2.925 177.864 174.990 -0.086 0.000 1.295 123 C CA 0.521 59.499 59.018 -0.066 0.000 1.738 123 C CB -1.711 26.008 27.740 -0.035 0.000 1.987 123 C HN 0.787 nan 8.230 nan 0.000 0.492 124 C N 1.140 120.432 119.300 -0.012 0.000 2.413 124 C HA -0.111 4.349 4.460 0.000 0.000 0.276 124 C C 2.946 177.908 174.990 -0.047 0.000 1.248 124 C CA 1.189 60.270 59.018 0.106 0.000 1.742 124 C CB -1.254 26.606 27.740 0.201 0.000 2.017 124 C HN 0.591 nan 8.230 nan 0.000 0.481 125 R N 0.426 120.869 120.500 -0.096 0.000 2.092 125 R HA -0.023 4.317 4.340 0.000 0.000 0.231 125 R C 2.454 178.330 176.300 -0.707 0.000 1.119 125 R CA 1.453 57.428 56.100 -0.209 0.000 0.970 125 R CB -0.421 29.887 30.300 0.014 0.000 0.864 125 R HN 0.609 nan 8.270 nan 0.000 0.440 126 A N 0.577 122.889 122.820 -0.847 0.000 1.930 126 A HA -0.058 4.262 4.320 0.000 0.000 0.217 126 A C 2.319 179.434 177.584 -0.783 0.000 1.175 126 A CA 1.681 52.955 52.037 -1.272 0.000 0.627 126 A CB -0.991 17.644 19.000 -0.608 0.000 0.815 126 A HN 0.458 nan 8.150 nan 0.000 0.443 127 G N -0.410 108.028 108.800 -0.602 0.000 2.404 127 G HA2 0.016 3.976 3.960 0.000 0.000 0.215 127 G HA3 0.016 3.976 3.960 0.000 0.000 0.215 127 G C 1.793 176.018 174.900 -1.125 0.000 1.174 127 G CA 1.464 46.151 45.100 -0.688 0.000 0.780 127 G HN 0.780 nan 8.290 nan 0.000 0.537 128 A N 1.316 123.326 122.820 -1.349 0.000 1.892 128 A HA 0.121 4.441 4.320 0.000 0.000 0.218 128 A C 2.840 180.126 177.584 -0.497 0.000 1.188 128 A CA 2.690 54.148 52.037 -0.964 0.000 0.631 128 A CB -0.956 17.775 19.000 -0.448 0.000 0.822 128 A HN 0.882 nan 8.150 nan 0.000 0.447 129 A N -1.014 121.538 122.820 -0.447 0.000 1.877 129 A HA -0.112 4.208 4.320 0.000 0.000 0.216 129 A C 2.496 179.963 177.584 -0.195 0.000 1.186 129 A CA 2.246 54.139 52.037 -0.239 0.000 0.620 129 A CB -1.074 17.822 19.000 -0.173 0.000 0.822 129 A HN 0.623 nan 8.150 nan 0.000 0.443 130 S N -0.619 114.917 115.700 -0.273 0.000 2.383 130 S HA -0.167 4.303 4.470 0.000 0.000 0.229 130 S C 1.834 176.357 174.600 -0.129 0.000 1.030 130 S CA 1.652 59.750 58.200 -0.170 0.000 1.002 130 S CB -0.249 62.841 63.200 -0.185 0.000 0.829 130 S HN 0.459 nan 8.310 nan 0.000 0.467 131 K N 0.350 120.646 120.400 -0.174 0.000 2.459 131 K HA 0.168 4.488 4.320 0.000 0.000 0.193 131 K C 1.260 177.824 176.600 -0.060 0.000 1.030 131 K CA 0.703 56.941 56.287 -0.082 0.000 1.026 131 K CB -0.600 31.886 32.500 -0.023 0.000 0.809 131 K HN 0.529 nan 8.250 nan 0.000 0.504 132 G N 1.826 110.575 108.800 -0.085 0.000 2.256 132 G HA2 -0.245 3.715 3.960 0.000 0.000 0.272 132 G HA3 -0.245 3.715 3.960 0.000 0.000 0.272 132 G C -0.233 174.633 174.900 -0.057 0.000 1.076 132 G CA 0.101 45.168 45.100 -0.055 0.000 0.882 132 G HN 0.206 nan 8.290 nan 0.000 0.497 133 L N 0.035 121.207 121.223 -0.086 0.000 2.370 133 L HA 0.594 4.934 4.340 0.000 0.000 0.266 133 L C -1.983 174.796 176.870 -0.152 0.000 1.002 133 L CA -2.580 52.206 54.840 -0.091 0.000 0.818 133 L CB 2.514 44.559 42.059 -0.022 0.000 1.325 133 L HN -0.075 nan 8.230 nan 0.000 0.418 134 P HA 0.060 nan 4.420 nan 0.000 0.275 134 P C 0.615 177.679 177.300 -0.394 0.000 1.227 134 P CA -0.515 62.352 63.100 -0.389 0.000 0.781 134 P CB 1.255 32.509 31.700 -0.744 0.000 0.906 135 L N 4.355 125.463 121.223 -0.192 0.000 2.034 135 L HA -0.280 4.060 4.340 0.000 0.000 0.217 135 L C 2.487 179.342 176.870 -0.026 0.000 1.077 135 L CA 2.187 57.010 54.840 -0.030 0.000 0.769 135 L CB -1.891 40.206 42.059 0.063 0.000 0.890 135 L HN 0.495 nan 8.230 nan 0.000 0.435 136 Y N -1.353 118.961 120.300 0.022 0.000 2.165 136 Y HA -0.210 4.340 4.550 0.000 0.000 0.286 136 Y C 2.320 178.226 175.900 0.010 0.000 1.155 136 Y CA 1.682 59.776 58.100 -0.010 0.000 1.164 136 Y CB -1.195 37.252 38.460 -0.022 0.000 0.978 136 Y HN 0.126 nan 8.280 nan 0.000 0.513 137 K N -0.525 119.752 120.400 -0.205 0.000 2.155 137 K HA -0.137 4.183 4.320 0.000 0.000 0.203 137 K C 2.003 178.601 176.600 -0.004 0.000 1.052 137 K CA 1.320 57.572 56.287 -0.059 0.000 0.948 137 K CB -0.459 31.968 32.500 -0.121 0.000 0.728 137 K HN 0.456 nan 8.250 nan 0.000 0.448 138 Y N 1.648 121.875 120.300 -0.120 0.000 2.181 138 Y HA -0.186 4.364 4.550 0.000 0.000 0.288 138 Y C 1.883 177.761 175.900 -0.037 0.000 1.146 138 Y CA 1.293 59.348 58.100 -0.075 0.000 1.164 138 Y CB 0.003 38.414 38.460 -0.082 0.000 0.982 138 Y HN -0.079 nan 8.280 nan 0.000 0.515 139 I N 0.174 120.705 120.570 -0.065 0.000 2.361 139 I HA -0.337 3.833 4.170 0.000 0.000 0.251 139 I C 2.634 178.675 176.117 -0.126 0.000 1.133 139 I CA 1.100 62.331 61.300 -0.115 0.000 1.413 139 I CB -0.655 37.329 38.000 -0.026 0.000 1.073 139 I HN 0.362 nan 8.210 nan 0.000 0.424 140 A N 0.920 123.696 122.820 -0.074 0.000 1.933 140 A HA -0.225 4.095 4.320 0.000 0.000 0.218 140 A C 2.457 179.986 177.584 -0.091 0.000 1.175 140 A CA 2.352 54.356 52.037 -0.054 0.000 0.628 140 A CB -1.105 17.890 19.000 -0.007 0.000 0.814 140 A HN 0.530 nan 8.150 nan 0.000 0.444 141 T N -1.694 112.777 114.554 -0.138 0.000 2.904 141 T HA -0.001 4.349 4.350 0.000 0.000 0.267 141 T C 1.755 176.339 174.700 -0.193 0.000 1.059 141 T CA 1.312 63.324 62.100 -0.148 0.000 1.137 141 T CB -0.505 68.280 68.868 -0.139 0.000 0.879 141 T HN 0.298 nan 8.240 nan 0.000 0.467 142 L N 0.591 121.639 121.223 -0.291 0.000 2.291 142 L HA 0.223 4.563 4.340 0.000 0.000 0.214 142 L C 2.957 179.748 176.870 -0.132 0.000 1.120 142 L CA 0.912 55.606 54.840 -0.243 0.000 0.799 142 L CB -0.474 41.404 42.059 -0.302 0.000 0.925 142 L HN 0.403 nan 8.230 nan 0.000 0.446 143 A N -0.369 122.387 122.820 -0.108 0.000 2.275 143 A HA 0.362 4.682 4.320 0.000 0.000 0.212 143 A C 1.517 179.068 177.584 -0.054 0.000 1.201 143 A CA 0.529 52.527 52.037 -0.066 0.000 0.843 143 A CB -0.249 18.720 19.000 -0.052 0.000 0.873 143 A HN 0.432 nan 8.150 nan 0.000 0.492 144 G N 0.451 109.214 108.800 -0.061 0.000 2.289 144 G HA2 -0.239 3.721 3.960 0.000 0.000 0.280 144 G HA3 -0.239 3.721 3.960 0.000 0.000 0.280 144 G C -0.085 174.793 174.900 -0.036 0.000 1.089 144 G CA 0.770 45.843 45.100 -0.046 0.000 0.939 144 G HN 1.145 nan 8.290 nan 0.000 0.499 149 K N 0.602 121.008 120.400 0.010 0.000 2.350 149 K HA 0.400 4.720 4.320 0.000 0.000 0.279 149 K C 0.060 176.665 176.600 0.008 0.000 1.027 149 K CA -0.081 56.213 56.287 0.013 0.000 0.969 149 K CB 0.615 33.121 32.500 0.010 0.000 0.954 149 K HN 0.302 nan 8.250 nan 0.000 0.474 150 M N 2.010 121.617 119.600 0.012 0.000 2.255 150 M HA 0.172 4.652 4.480 0.000 0.000 0.336 150 M C -0.206 176.087 176.300 -0.012 0.000 1.135 150 M CA -0.772 54.530 55.300 0.003 0.000 1.145 150 M CB 1.129 33.737 32.600 0.014 0.000 1.473 150 M HN 0.182 nan 8.290 nan 0.000 0.462 151 V N 3.832 123.733 119.914 -0.021 0.000 2.370 151 V HA 0.298 4.418 4.120 0.000 0.000 0.279 151 V C 0.200 176.276 176.094 -0.029 0.000 1.029 151 V CA -0.651 61.633 62.300 -0.027 0.000 0.870 151 V CB 1.239 33.036 31.823 -0.044 0.000 0.984 151 V HN 0.745 nan 8.190 nan 0.000 0.451 152 M N 8.020 127.617 119.600 -0.005 0.000 2.216 152 M HA 0.413 4.893 4.480 0.000 0.000 0.356 152 M C -2.382 173.908 176.300 -0.017 0.000 1.205 152 M CA -2.646 52.670 55.300 0.026 0.000 1.122 152 M CB 1.136 33.807 32.600 0.118 0.000 1.571 152 M HN 0.328 nan 8.290 nan 0.000 0.464 153 P HA 0.293 nan 4.420 nan 0.000 0.279 153 P C -0.648 176.614 177.300 -0.064 0.000 1.252 153 P CA -0.508 62.561 63.100 -0.052 0.000 0.811 153 P CB 0.944 32.644 31.700 -0.000 0.000 1.035 154 V N 3.653 123.478 119.914 -0.148 0.000 2.530 154 V HA 0.231 4.351 4.120 0.000 0.000 0.282 154 V C -1.824 174.213 176.094 -0.096 0.000 1.048 154 V CA -1.318 60.876 62.300 -0.176 0.000 0.997 154 V CB 0.607 32.221 31.823 -0.348 0.000 0.987 154 V HN 0.623 nan 8.190 nan 0.000 0.477 155 P HA 0.451 nan 4.420 nan 0.000 0.290 155 P C -1.214 175.702 177.300 -0.640 0.000 1.275 155 P CA -0.623 62.267 63.100 -0.349 0.000 0.841 155 P CB 0.853 32.192 31.700 -0.602 0.000 1.042 156 F N 1.934 121.572 119.950 -0.519 0.000 2.325 156 F HA 0.386 4.913 4.527 0.000 0.000 0.369 156 F C -0.070 175.523 175.800 -0.344 0.000 1.095 156 F CA -0.444 57.348 58.000 -0.347 0.000 1.082 156 F CB 0.262 39.150 39.000 -0.187 0.000 1.289 156 F HN 0.095 nan 8.300 nan 0.000 0.462 157 F N 2.168 122.141 119.950 0.038 0.000 2.424 157 F HA 0.219 4.746 4.527 0.000 0.000 0.356 157 F C 0.829 176.667 175.800 0.064 0.000 1.110 157 F CA -0.863 57.135 58.000 -0.002 0.000 1.161 157 F CB 0.348 39.277 39.000 -0.118 0.000 1.115 157 F HN 0.342 nan 8.300 nan 0.000 0.507 158 N N 2.598 121.434 118.700 0.226 0.000 2.483 158 N HA 0.129 4.869 4.740 0.000 0.000 0.264 158 N C 0.351 175.974 175.510 0.188 0.000 1.197 158 N CA 0.077 53.240 53.050 0.189 0.000 0.927 158 N CB 1.345 39.918 38.487 0.144 0.000 1.065 158 N HN 0.521 nan 8.380 nan 0.000 0.461 159 V N 1.600 121.641 119.914 0.211 0.000 3.165 159 V HA 0.477 4.597 4.120 0.000 0.000 0.231 159 V C 0.654 176.866 176.094 0.197 0.000 1.365 159 V CA 0.111 62.541 62.300 0.217 0.000 1.286 159 V CB -0.039 31.938 31.823 0.256 0.000 1.081 159 V HN 0.452 nan 8.190 nan 0.000 0.477 160 I N 1.950 122.656 120.570 0.227 0.000 2.498 160 I HA 0.469 4.639 4.170 0.000 0.000 0.290 160 I C -1.024 175.244 176.117 0.250 0.000 1.032 160 I CA -0.342 61.083 61.300 0.208 0.000 1.073 160 I CB 2.057 40.125 38.000 0.114 0.000 1.251 160 I HN 0.286 nan 8.210 nan 0.000 0.426 161 N N 2.878 121.689 118.700 0.184 0.000 2.430 161 N HA 0.797 5.537 4.740 0.000 0.000 0.298 161 N C -0.146 175.470 175.510 0.176 0.000 1.130 161 N CA -0.584 52.581 53.050 0.191 0.000 0.894 161 N CB 2.517 41.098 38.487 0.157 0.000 1.209 161 N HN 0.770 nan 8.380 nan 0.000 0.503 162 G N -0.892 108.024 108.800 0.193 0.000 2.793 162 G HA2 0.608 4.568 3.960 0.000 0.000 0.248 162 G HA3 0.608 4.568 3.960 0.000 0.000 0.248 162 G C 0.120 175.103 174.900 0.138 0.000 1.198 162 G CA -0.028 45.156 45.100 0.139 0.000 0.865 162 G HN 0.822 nan 8.290 nan 0.000 0.534 163 G N -0.096 108.786 108.800 0.135 0.000 2.652 163 G HA2 -0.294 3.666 3.960 0.000 0.000 0.318 163 G HA3 -0.294 3.666 3.960 0.000 0.000 0.318 163 G C 0.890 175.860 174.900 0.116 0.000 1.295 163 G CA 0.954 46.177 45.100 0.206 0.000 0.999 163 G HN 0.758 nan 8.290 nan 0.000 0.548 164 E N 1.031 121.224 120.200 -0.011 0.000 2.516 164 E HA -0.003 4.347 4.350 0.000 0.000 0.199 164 E C 1.599 178.084 176.600 -0.192 0.000 1.069 164 E CA 1.019 57.352 56.400 -0.111 0.000 0.876 164 E CB -0.172 29.420 29.700 -0.180 0.000 0.843 164 E HN 0.755 nan 8.360 nan 0.000 0.530 165 H N -0.860 118.268 119.070 0.097 0.000 2.542 165 H HA 0.479 5.035 4.556 0.000 0.000 0.283 165 H C 0.185 175.548 175.328 0.059 0.000 1.059 165 H CA 0.110 56.201 56.048 0.072 0.000 1.162 165 H CB 0.824 30.629 29.762 0.071 0.000 1.539 165 H HN 0.047 nan 8.280 nan 0.000 0.543 166 A N -0.547 122.344 122.820 0.118 0.000 2.608 166 A HA 0.532 4.852 4.320 0.000 0.000 0.292 166 A C 1.052 178.650 177.584 0.023 0.000 1.066 166 A CA -0.220 51.860 52.037 0.071 0.000 0.676 166 A CB 0.550 19.590 19.000 0.066 0.000 1.277 166 A HN 0.241 nan 8.150 nan 0.000 0.413 167 G N 0.401 109.206 108.800 0.008 0.000 2.683 167 G HA2 0.134 4.095 3.960 0.000 0.000 0.213 167 G HA3 0.134 4.095 3.960 0.000 0.000 0.213 167 G C 0.549 175.425 174.900 -0.040 0.000 1.142 167 G CA 0.658 45.750 45.100 -0.014 0.000 0.793 167 G HN 1.061 nan 8.290 nan 0.000 0.534 168 N N 0.484 119.159 118.700 -0.042 0.000 2.231 168 N HA 0.273 5.013 4.740 0.000 0.000 0.223 168 N C 1.399 176.859 175.510 -0.084 0.000 1.329 168 N CA 0.393 53.407 53.050 -0.060 0.000 0.889 168 N CB 0.222 38.667 38.487 -0.069 0.000 1.125 168 N HN -0.096 nan 8.380 nan 0.000 0.447 169 G N -1.422 107.326 108.800 -0.086 0.000 2.712 169 G HA2 -0.019 3.942 3.960 0.000 0.000 0.212 169 G HA3 -0.019 3.942 3.960 0.000 0.000 0.212 169 G C 0.277 175.106 174.900 -0.119 0.000 1.142 169 G CA -0.169 44.862 45.100 -0.115 0.000 0.789 169 G HN 0.579 nan 8.290 nan 0.000 0.535 170 L N 1.855 123.031 121.223 -0.079 0.000 2.615 170 L HA 0.409 4.749 4.340 0.000 0.000 0.271 170 L C 1.576 178.426 176.870 -0.034 0.000 1.183 170 L CA 0.078 54.893 54.840 -0.042 0.000 0.933 170 L CB 0.614 42.679 42.059 0.010 0.000 1.199 170 L HN 0.043 nan 8.230 nan 0.000 0.487 171 A N 6.102 128.887 122.820 -0.058 0.000 1.898 171 A HA 0.117 4.437 4.320 0.000 0.000 0.214 171 A C 1.006 178.642 177.584 0.088 0.000 1.183 171 A CA 0.326 52.347 52.037 -0.025 0.000 0.622 171 A CB -0.520 18.296 19.000 -0.307 0.000 0.824 171 A HN 0.663 nan 8.150 nan 0.000 0.444 172 L N 0.500 121.742 121.223 0.033 0.000 2.490 172 L HA -0.039 4.302 4.340 0.000 0.000 0.274 172 L C 1.674 178.609 176.870 0.107 0.000 1.201 172 L CA 0.011 54.896 54.840 0.075 0.000 0.869 172 L CB 0.371 42.312 42.059 -0.197 0.000 1.123 172 L HN 0.581 nan 8.230 nan 0.000 0.484 173 Q N 2.627 122.515 119.800 0.147 0.000 2.124 173 Q HA -0.120 4.220 4.340 0.000 0.000 0.202 173 Q C -0.167 175.934 176.000 0.169 0.000 0.977 173 Q CA 1.491 57.396 55.803 0.169 0.000 0.850 173 Q CB 0.423 29.263 28.738 0.170 0.000 0.901 173 Q HN 0.789 nan 8.270 nan 0.000 0.429 174 E N -2.093 118.138 120.200 0.052 0.000 2.388 174 E HA 0.324 4.674 4.350 0.000 0.000 0.281 174 E C -1.524 175.024 176.600 -0.086 0.000 1.046 174 E CA -0.786 55.664 56.400 0.083 0.000 0.825 174 E CB 0.351 30.133 29.700 0.136 0.000 1.243 174 E HN 0.007 nan 8.360 nan 0.000 0.438 175 F N 0.936 120.966 119.950 0.134 0.000 2.482 175 F HA 0.532 5.059 4.527 0.000 0.000 0.331 175 F C -0.713 175.181 175.800 0.156 0.000 1.115 175 F CA -0.744 57.344 58.000 0.147 0.000 0.955 175 F CB 1.475 40.511 39.000 0.059 0.000 1.136 175 F HN 0.303 nan 8.300 nan 0.000 0.452 176 L N 3.909 125.332 121.223 0.334 0.000 2.283 176 L HA 0.681 5.021 4.340 0.000 0.000 0.259 176 L C -0.481 176.542 176.870 0.253 0.000 1.027 176 L CA -1.020 53.989 54.840 0.281 0.000 0.828 176 L CB 1.961 44.187 42.059 0.277 0.000 1.380 176 L HN 0.478 nan 8.230 nan 0.000 0.425 177 I N -1.142 119.551 120.570 0.205 0.000 2.608 177 I HA 0.989 5.159 4.170 0.000 0.000 0.295 177 I C -0.852 175.256 176.117 -0.016 0.000 1.049 177 I CA -0.893 60.481 61.300 0.124 0.000 1.063 177 I CB 2.234 40.323 38.000 0.149 0.000 1.248 177 I HN 0.593 nan 8.210 nan 0.000 0.424 178 A N 5.898 128.594 122.820 -0.207 0.000 2.385 178 A HA 0.718 5.038 4.320 0.000 0.000 0.290 178 A C -2.785 174.621 177.584 -0.297 0.000 1.094 178 A CA -1.400 50.319 52.037 -0.530 0.000 0.729 178 A CB 1.179 19.325 19.000 -1.424 0.000 1.194 178 A HN 0.595 nan 8.150 nan 0.000 0.442 179 P HA 0.123 nan 4.420 nan 0.000 0.244 179 P C 1.168 178.446 177.300 -0.037 0.000 1.769 179 P CA 0.027 63.095 63.100 -0.053 0.000 1.102 179 P CB 0.117 31.784 31.700 -0.055 0.000 1.937 180 V N 0.896 120.772 119.914 -0.062 0.000 2.626 180 V HA -0.042 4.078 4.120 0.000 0.000 0.252 180 V C 2.173 178.348 176.094 0.135 0.000 1.067 180 V CA 2.048 64.351 62.300 0.005 0.000 1.081 180 V CB -1.812 30.012 31.823 0.001 0.000 0.686 180 V HN 0.310 nan 8.190 nan 0.000 0.468 181 G N 0.188 109.059 108.800 0.117 0.000 2.511 181 G HA2 0.243 4.203 3.960 0.000 0.000 0.217 181 G HA3 0.243 4.203 3.960 0.000 0.000 0.217 181 G C 0.887 175.834 174.900 0.079 0.000 1.133 181 G CA 0.425 45.609 45.100 0.141 0.000 0.792 181 G HN 1.008 nan 8.290 nan 0.000 0.539 182 A N 0.935 123.676 122.820 -0.132 0.000 2.555 182 A HA 0.390 4.710 4.320 0.000 0.000 0.233 182 A C -0.540 176.817 177.584 -0.379 0.000 1.060 182 A CA -0.366 51.336 52.037 -0.559 0.000 0.759 182 A CB 0.572 18.952 19.000 -1.034 0.000 0.995 182 A HN 0.163 nan 8.150 nan 0.000 0.506 183 P HA 0.001 nan 4.420 nan 0.000 0.220 183 P C -0.249 176.859 177.300 -0.319 0.000 1.152 183 P CA 1.431 64.415 63.100 -0.194 0.000 0.812 183 P CB 0.029 31.664 31.700 -0.109 0.000 0.792 184 N N -3.054 115.280 118.700 -0.610 0.000 2.825 184 N HA 0.132 4.872 4.740 0.000 0.000 0.253 184 N C 0.239 175.245 175.510 -0.839 0.000 1.426 184 N CA -0.821 51.867 53.050 -0.604 0.000 0.851 184 N CB -0.231 38.112 38.487 -0.241 0.000 1.470 184 N HN -0.401 nan 8.380 nan 0.000 0.517 185 I N 0.481 120.786 120.570 -0.442 0.000 2.286 185 I HA -0.112 4.058 4.170 0.000 0.000 0.248 185 I C 1.883 177.889 176.117 -0.185 0.000 1.115 185 I CA 1.350 62.528 61.300 -0.203 0.000 1.392 185 I CB -0.490 37.544 38.000 0.058 0.000 1.065 185 I HN 0.609 nan 8.210 nan 0.000 0.418 186 R N 0.263 120.665 120.500 -0.163 0.000 2.083 186 R HA -0.180 4.160 4.340 0.000 0.000 0.237 186 R C 2.066 178.276 176.300 -0.149 0.000 1.137 186 R CA 1.485 57.519 56.100 -0.111 0.000 0.951 186 R CB -0.157 30.094 30.300 -0.081 0.000 0.851 186 R HN 0.371 nan 8.270 nan 0.000 0.434 187 E N 0.140 120.189 120.200 -0.253 0.000 2.152 187 E HA -0.087 4.263 4.350 0.000 0.000 0.192 187 E C 1.984 178.279 176.600 -0.509 0.000 0.983 187 E CA 1.046 57.264 56.400 -0.302 0.000 0.818 187 E CB -0.127 29.359 29.700 -0.357 0.000 0.758 187 E HN 0.346 nan 8.360 nan 0.000 0.467 188 A N 1.496 123.977 122.820 -0.564 0.000 1.908 188 A HA -0.172 4.148 4.320 0.000 0.000 0.218 188 A C 2.308 179.804 177.584 -0.146 0.000 1.181 188 A CA 1.183 52.957 52.037 -0.439 0.000 0.627 188 A CB -0.692 18.148 19.000 -0.267 0.000 0.818 188 A HN 0.172 nan 8.150 nan 0.000 0.445 189 I N -1.172 119.348 120.570 -0.083 0.000 2.226 189 I HA -0.258 3.912 4.170 0.000 0.000 0.245 189 I C 2.729 178.752 176.117 -0.156 0.000 1.100 189 I CA 1.718 62.978 61.300 -0.066 0.000 1.374 189 I CB -0.332 37.653 38.000 -0.024 0.000 1.057 189 I HN 0.391 nan 8.210 nan 0.000 0.413 190 R N 0.270 120.729 120.500 -0.068 0.000 2.070 190 R HA -0.213 4.127 4.340 0.000 0.000 0.233 190 R C 2.531 178.848 176.300 0.028 0.000 1.137 190 R CA 1.769 57.874 56.100 0.008 0.000 0.945 190 R CB -0.368 29.988 30.300 0.092 0.000 0.845 190 R HN 0.153 nan 8.270 nan 0.000 0.430 191 Y N 0.044 120.164 120.300 -0.300 0.000 2.102 191 Y HA -0.161 4.389 4.550 0.000 0.000 0.280 191 Y C 2.464 178.115 175.900 -0.415 0.000 1.178 191 Y CA 1.582 59.324 58.100 -0.597 0.000 1.146 191 Y CB -1.160 36.868 38.460 -0.721 0.000 0.968 191 Y HN 0.293 nan 8.280 nan 0.000 0.504 192 G N -1.795 106.851 108.800 -0.256 0.000 2.418 192 G HA2 -0.266 3.694 3.960 0.000 0.000 0.217 192 G HA3 -0.266 3.694 3.960 0.000 0.000 0.217 192 G C 2.051 176.690 174.900 -0.435 0.000 1.158 192 G CA 1.206 45.965 45.100 -0.569 0.000 0.771 192 G HN 0.434 nan 8.290 nan 0.000 0.545 193 S N 0.306 115.802 115.700 -0.340 0.000 2.356 193 S HA -0.110 4.360 4.470 0.000 0.000 0.223 193 S C 2.249 177.007 174.600 0.263 0.000 1.032 193 S CA 1.874 60.045 58.200 -0.047 0.000 1.005 193 S CB -0.331 62.857 63.200 -0.020 0.000 0.867 193 S HN 0.572 nan 8.310 nan 0.000 0.449 194 E N -0.049 120.250 120.200 0.165 0.000 2.051 194 E HA -0.108 4.242 4.350 0.000 0.000 0.192 194 E C 2.208 179.028 176.600 0.368 0.000 0.991 194 E CA 1.737 58.294 56.400 0.260 0.000 0.799 194 E CB -0.413 29.454 29.700 0.278 0.000 0.748 194 E HN 0.536 nan 8.360 nan 0.000 0.449 195 T N 0.456 115.169 114.554 0.265 0.000 2.788 195 T HA -0.191 4.159 4.350 0.000 0.000 0.268 195 T C 1.602 176.444 174.700 0.237 0.000 1.044 195 T CA 1.156 63.406 62.100 0.251 0.000 1.139 195 T CB -0.412 68.542 68.868 0.143 0.000 0.867 195 T HN 0.273 nan 8.240 nan 0.000 0.454 196 Y N 1.498 121.833 120.300 0.057 0.000 2.224 196 Y HA -0.217 4.333 4.550 0.000 0.000 0.289 196 Y C 2.265 178.189 175.900 0.040 0.000 1.146 196 Y CA 1.509 59.619 58.100 0.017 0.000 1.182 196 Y CB -0.377 37.988 38.460 -0.157 0.000 0.983 196 Y HN 0.375 nan 8.280 nan 0.000 0.524 197 H N -2.229 116.906 119.070 0.109 0.000 2.428 197 H HA -0.039 4.517 4.556 0.000 0.000 0.296 197 H C 1.820 177.071 175.328 -0.128 0.000 1.062 197 H CA 1.880 57.906 56.048 -0.036 0.000 1.350 197 H CB -0.230 29.519 29.762 -0.023 0.000 1.403 197 H HN 0.456 nan 8.280 nan 0.000 0.533 198 H N -0.686 118.434 119.070 0.083 0.000 2.357 198 H HA -0.093 4.464 4.556 0.000 0.000 0.301 198 H C 2.025 177.322 175.328 -0.051 0.000 1.082 198 H CA 1.158 57.215 56.048 0.016 0.000 1.342 198 H CB -0.007 29.772 29.762 0.029 0.000 1.389 198 H HN 0.163 nan 8.280 nan 0.000 0.511 199 L N 1.288 122.540 121.223 0.048 0.000 2.017 199 L HA -0.162 4.178 4.340 0.000 0.000 0.208 199 L C 2.158 178.870 176.870 -0.262 0.000 1.073 199 L CA 1.854 56.661 54.840 -0.056 0.000 0.745 199 L CB -0.515 41.547 42.059 0.005 0.000 0.894 199 L HN 0.106 nan 8.230 nan 0.000 0.432 200 K N -0.623 119.531 120.400 -0.409 0.000 2.097 200 K HA -0.249 4.071 4.320 0.000 0.000 0.206 200 K C 2.121 178.495 176.600 -0.376 0.000 1.049 200 K CA 1.833 57.707 56.287 -0.688 0.000 0.933 200 K CB -0.322 31.868 32.500 -0.518 0.000 0.717 200 K HN 0.619 nan 8.250 nan 0.000 0.442 201 N N -0.203 118.373 118.700 -0.206 0.000 2.216 201 N HA -0.130 4.610 4.740 0.000 0.000 0.183 201 N C 1.677 177.124 175.510 -0.105 0.000 1.017 201 N CA 0.924 53.896 53.050 -0.130 0.000 0.861 201 N CB 0.212 38.640 38.487 -0.098 0.000 0.986 201 N HN -0.004 nan 8.380 nan 0.000 0.428 202 V N 1.678 121.539 119.914 -0.088 0.000 2.358 202 V HA -0.193 3.927 4.120 0.000 0.000 0.246 202 V C 2.299 178.353 176.094 -0.067 0.000 1.047 202 V CA 1.225 63.490 62.300 -0.060 0.000 1.035 202 V CB -0.369 31.437 31.823 -0.029 0.000 0.658 202 V HN 0.327 nan 8.190 nan 0.000 0.452 203 I N -0.103 120.397 120.570 -0.117 0.000 2.208 203 I HA -0.285 3.885 4.170 0.000 0.000 0.245 203 I C 2.613 178.711 176.117 -0.033 0.000 1.097 203 I CA 1.803 63.072 61.300 -0.051 0.000 1.363 203 I CB -0.431 37.382 38.000 -0.313 0.000 1.051 203 I HN 0.298 nan 8.210 nan 0.000 0.413 204 K N 1.027 121.352 120.400 -0.124 0.000 2.057 204 K HA -0.208 4.112 4.320 0.000 0.000 0.207 204 K C 1.854 178.417 176.600 -0.061 0.000 1.049 204 K CA 1.733 57.967 56.287 -0.088 0.000 0.931 204 K CB -0.013 32.426 32.500 -0.100 0.000 0.714 204 K HN 0.288 nan 8.250 nan 0.000 0.440 205 N N 0.948 119.604 118.700 -0.073 0.000 2.216 205 N HA -0.143 4.597 4.740 0.000 0.000 0.183 205 N C 1.653 177.093 175.510 -0.117 0.000 1.017 205 N CA 1.120 54.123 53.050 -0.079 0.000 0.861 205 N CB -0.133 38.311 38.487 -0.072 0.000 0.986 205 N HN 0.144 nan 8.380 nan 0.000 0.428 206 K N 0.072 120.377 120.400 -0.159 0.000 2.098 206 K HA 0.064 4.384 4.320 0.000 0.000 0.203 206 K C 1.096 177.397 176.600 -0.498 0.000 1.051 206 K CA 1.155 57.229 56.287 -0.356 0.000 0.957 206 K CB -0.178 32.045 32.500 -0.462 0.000 0.738 206 K HN 0.182 nan 8.250 nan 0.000 0.447 207 Y N -0.978 119.273 120.300 -0.082 0.000 2.462 207 Y HA 0.400 4.950 4.550 0.000 0.000 0.253 207 Y C 0.697 176.560 175.900 -0.062 0.000 1.095 207 Y CA 0.204 58.262 58.100 -0.070 0.000 1.283 207 Y CB 1.232 39.646 38.460 -0.077 0.000 1.138 207 Y HN 0.178 nan 8.280 nan 0.000 0.522 208 G N -0.051 108.780 108.800 0.051 0.000 2.539 208 G HA2 -0.141 3.819 3.960 0.000 0.000 0.686 208 G HA3 -0.141 3.819 3.960 0.000 0.000 0.686 208 G C -0.169 174.730 174.900 -0.001 0.000 1.258 208 G CA -0.418 44.690 45.100 0.014 0.000 0.846 208 G HN 0.112 nan 8.290 nan 0.000 0.647 209 L N 0.524 121.740 121.223 -0.011 0.000 1.990 209 L HA 0.007 4.347 4.340 0.000 0.000 0.213 209 L C 2.401 179.268 176.870 -0.005 0.000 1.072 209 L CA 3.182 58.012 54.840 -0.016 0.000 0.755 209 L CB -0.646 41.408 42.059 -0.008 0.000 0.889 209 L HN 0.658 nan 8.230 nan 0.000 0.432 210 D N -0.118 120.287 120.400 0.009 0.000 2.271 210 D HA -0.172 4.469 4.640 0.000 0.000 0.207 210 D C 2.049 178.363 176.300 0.023 0.000 0.983 210 D CA 1.325 55.337 54.000 0.020 0.000 0.878 210 D CB -0.175 40.638 40.800 0.022 0.000 0.920 210 D HN 0.563 nan 8.370 nan 0.000 0.479 211 A N 0.260 123.085 122.820 0.008 0.000 2.167 211 A HA -0.046 4.274 4.320 0.000 0.000 0.214 211 A C 2.093 179.658 177.584 -0.032 0.000 1.151 211 A CA 1.418 53.448 52.037 -0.011 0.000 0.735 211 A CB -0.517 18.472 19.000 -0.018 0.000 0.802 211 A HN 0.316 nan 8.150 nan 0.000 0.467 212 T N -1.974 112.551 114.554 -0.048 0.000 3.148 212 T HA 0.052 4.402 4.350 0.000 0.000 0.253 212 T C 0.416 175.246 174.700 0.217 0.000 1.134 212 T CA -0.276 61.781 62.100 -0.072 0.000 1.051 212 T CB -0.540 68.248 68.868 -0.132 0.000 0.959 212 T HN 0.222 nan 8.240 nan 0.000 0.525 213 N N 2.390 121.192 118.700 0.171 0.000 2.508 213 N HA 0.364 5.105 4.740 0.000 0.000 0.264 213 N C 0.131 175.770 175.510 0.215 0.000 1.216 213 N CA -0.318 52.832 53.050 0.167 0.000 0.943 213 N CB 1.502 40.049 38.487 0.100 0.000 1.113 213 N HN 0.395 nan 8.380 nan 0.000 0.447 214 V N -1.587 118.409 119.914 0.136 0.000 2.966 214 V HA 0.913 5.033 4.120 0.000 0.000 0.317 214 V C 0.880 176.995 176.094 0.035 0.000 1.070 214 V CA -0.733 61.598 62.300 0.051 0.000 1.008 214 V CB 1.100 32.917 31.823 -0.011 0.000 1.070 214 V HN 0.574 nan 8.190 nan 0.000 0.457 215 G N 0.288 109.089 108.800 0.002 0.000 2.606 215 G HA2 0.342 4.302 3.960 0.000 0.000 0.262 215 G HA3 0.342 4.302 3.960 0.000 0.000 0.262 215 G C 0.121 175.012 174.900 -0.014 0.000 1.394 215 G CA 0.049 45.151 45.100 0.003 0.000 1.044 215 G HN 0.735 nan 8.290 nan 0.000 0.553 216 D N -0.160 120.218 120.400 -0.037 0.000 2.149 216 D HA -0.078 4.562 4.640 0.000 0.000 0.198 216 D C 1.759 178.048 176.300 -0.017 0.000 0.990 216 D CA 1.176 55.155 54.000 -0.034 0.000 0.839 216 D CB 0.177 40.935 40.800 -0.070 0.000 0.948 216 D HN 0.606 nan 8.370 nan 0.000 0.460 217 E N -0.880 119.306 120.200 -0.022 0.000 2.451 217 E HA 0.324 4.674 4.350 0.000 0.000 0.194 217 E C 1.061 177.666 176.600 0.008 0.000 1.027 217 E CA 0.168 56.596 56.400 0.047 0.000 0.914 217 E CB 0.757 30.526 29.700 0.115 0.000 1.054 217 E HN 0.230 nan 8.360 nan 0.000 0.461 218 G N 1.172 109.951 108.800 -0.036 0.000 2.205 218 G HA2 -0.284 3.676 3.960 0.000 0.000 0.261 218 G HA3 -0.284 3.676 3.960 0.000 0.000 0.261 218 G C 0.650 175.443 174.900 -0.179 0.000 0.980 218 G CA -0.138 44.907 45.100 -0.092 0.000 0.632 218 G HN 0.506 nan 8.290 nan 0.000 0.533 219 G N -0.628 108.085 108.800 -0.144 0.000 2.616 219 G HA2 0.587 4.547 3.960 0.000 0.000 0.268 219 G HA3 0.587 4.547 3.960 0.000 0.000 0.268 219 G C -0.233 174.467 174.900 -0.334 0.000 1.213 219 G CA -0.513 44.456 45.100 -0.219 0.000 0.926 219 G HN 0.301 nan 8.290 nan 0.000 0.523 220 F N -0.993 119.001 119.950 0.072 0.000 2.483 220 F HA 0.613 5.140 4.527 0.000 0.000 0.329 220 F C 0.663 176.455 175.800 -0.013 0.000 1.064 220 F CA -0.874 57.125 58.000 -0.001 0.000 0.986 220 F CB 2.373 41.330 39.000 -0.072 0.000 1.218 220 F HN 0.491 nan 8.300 nan 0.000 0.484 221 A N 2.219 125.138 122.820 0.166 0.000 3.297 221 A HA 0.476 4.797 4.320 0.000 0.000 0.304 221 A C -2.639 174.906 177.584 -0.066 0.000 0.963 221 A CA -1.248 50.819 52.037 0.050 0.000 0.935 221 A CB -0.846 18.191 19.000 0.062 0.000 1.093 221 A HN 0.398 nan 8.150 nan 0.000 0.480 222 P HA 0.052 nan 4.420 nan 0.000 0.272 222 P C -0.272 176.749 177.300 -0.466 0.000 1.223 222 P CA -0.222 62.572 63.100 -0.510 0.000 0.784 222 P CB 0.608 31.750 31.700 -0.929 0.000 0.923 223 N N 1.568 120.003 118.700 -0.443 0.000 3.103 223 N HA 0.106 4.846 4.740 0.000 0.000 0.305 223 N C -0.410 175.022 175.510 -0.130 0.000 1.232 223 N CA -0.204 52.738 53.050 -0.180 0.000 1.190 223 N CB -1.073 37.399 38.487 -0.025 0.000 1.461 223 N HN 0.170 nan 8.380 nan 0.000 0.538 224 V N -0.411 119.395 119.914 -0.180 0.000 2.509 224 V HA 0.653 4.774 4.120 0.000 0.000 0.284 224 V C 1.304 177.360 176.094 -0.064 0.000 1.047 224 V CA -0.525 61.721 62.300 -0.090 0.000 0.952 224 V CB 0.992 32.728 31.823 -0.145 0.000 0.988 224 V HN 0.251 nan 8.190 nan 0.000 0.469 225 A N 3.868 126.667 122.820 -0.035 0.000 1.897 225 A HA 0.271 4.591 4.320 0.000 0.000 0.215 225 A C 1.323 178.873 177.584 -0.058 0.000 1.181 225 A CA 1.623 53.636 52.037 -0.040 0.000 0.620 225 A CB -0.479 18.509 19.000 -0.020 0.000 0.821 225 A HN 1.380 nan 8.150 nan 0.000 0.443 226 T N -6.219 108.290 114.554 -0.074 0.000 2.778 226 T HA 0.643 4.993 4.350 0.000 0.000 0.293 226 T C 0.922 175.510 174.700 -0.186 0.000 1.144 226 T CA -0.001 62.044 62.100 -0.092 0.000 1.010 226 T CB 1.225 70.063 68.868 -0.049 0.000 1.325 226 T HN 0.595 nan 8.240 nan 0.000 0.515 227 A N 0.223 122.893 122.820 -0.251 0.000 1.933 227 A HA -0.020 4.300 4.320 0.000 0.000 0.218 227 A C 2.019 179.214 177.584 -0.647 0.000 1.175 227 A CA 1.933 53.673 52.037 -0.494 0.000 0.628 227 A CB -1.182 17.311 19.000 -0.845 0.000 0.814 227 A HN 0.895 nan 8.150 nan 0.000 0.444 228 E N 0.380 120.312 120.200 -0.446 0.000 2.058 228 E HA -0.193 4.157 4.350 0.000 0.000 0.194 228 E C 1.944 178.384 176.600 -0.268 0.000 0.997 228 E CA 1.728 57.945 56.400 -0.305 0.000 0.801 228 E CB -0.308 29.368 29.700 -0.040 0.000 0.746 228 E HN 0.765 nan 8.360 nan 0.000 0.450 229 E N 0.212 120.288 120.200 -0.207 0.000 2.051 229 E HA -0.210 4.140 4.350 0.000 0.000 0.192 229 E C 2.100 178.549 176.600 -0.251 0.000 0.991 229 E CA 1.006 57.314 56.400 -0.153 0.000 0.799 229 E CB -0.235 29.416 29.700 -0.082 0.000 0.748 229 E HN 0.282 nan 8.360 nan 0.000 0.449 230 A N 1.550 124.120 122.820 -0.416 0.000 1.865 230 A HA -0.190 4.130 4.320 0.000 0.000 0.217 230 A C 2.259 179.435 177.584 -0.680 0.000 1.191 230 A CA 1.273 52.942 52.037 -0.612 0.000 0.623 230 A CB -0.838 17.553 19.000 -1.014 0.000 0.826 230 A HN 0.139 nan 8.150 nan 0.000 0.444 231 L N -0.451 120.271 121.223 -0.836 0.000 2.079 231 L HA -0.248 4.092 4.340 0.000 0.000 0.210 231 L C 2.315 178.965 176.870 -0.366 0.000 1.081 231 L CA 1.736 56.117 54.840 -0.764 0.000 0.752 231 L CB -0.723 40.512 42.059 -1.373 0.000 0.896 231 L HN 0.528 nan 8.230 nan 0.000 0.433 232 N N -0.187 118.381 118.700 -0.221 0.000 2.188 232 N HA -0.142 4.598 4.740 0.000 0.000 0.184 232 N C 1.955 177.438 175.510 -0.046 0.000 1.018 232 N CA 0.705 53.740 53.050 -0.025 0.000 0.858 232 N CB -0.059 38.431 38.487 0.006 0.000 0.989 232 N HN 0.251 nan 8.380 nan 0.000 0.426 233 L N 1.009 122.174 121.223 -0.096 0.000 2.012 233 L HA -0.184 4.156 4.340 0.000 0.000 0.210 233 L C 2.206 179.050 176.870 -0.043 0.000 1.073 233 L CA 1.060 55.865 54.840 -0.058 0.000 0.748 233 L CB -0.511 41.508 42.059 -0.067 0.000 0.891 233 L HN 0.225 nan 8.230 nan 0.000 0.431 234 L N -1.056 120.121 121.223 -0.077 0.000 2.017 234 L HA -0.217 4.123 4.340 0.000 0.000 0.208 234 L C 2.572 179.455 176.870 0.021 0.000 1.073 234 L CA 1.023 55.852 54.840 -0.018 0.000 0.745 234 L CB -0.698 41.343 42.059 -0.031 0.000 0.894 234 L HN 0.066 nan 8.230 nan 0.000 0.432 235 V N 0.082 120.013 119.914 0.029 0.000 2.332 235 V HA -0.333 3.787 4.120 0.000 0.000 0.248 235 V C 2.530 178.645 176.094 0.036 0.000 1.055 235 V CA 2.180 64.519 62.300 0.066 0.000 1.038 235 V CB -0.537 31.356 31.823 0.117 0.000 0.651 235 V HN 0.533 nan 8.190 nan 0.000 0.450 236 E N 0.128 120.339 120.200 0.018 0.000 2.077 236 E HA -0.233 4.117 4.350 0.000 0.000 0.193 236 E C 2.217 178.813 176.600 -0.006 0.000 0.989 236 E CA 1.429 57.830 56.400 0.002 0.000 0.800 236 E CB -0.228 29.469 29.700 -0.004 0.000 0.746 236 E HN 0.574 nan 8.360 nan 0.000 0.452 237 A N 0.994 123.821 122.820 0.011 0.000 1.898 237 A HA -0.123 4.198 4.320 0.000 0.000 0.216 237 A C 2.163 179.752 177.584 0.008 0.000 1.181 237 A CA 1.151 53.205 52.037 0.028 0.000 0.620 237 A CB -0.550 18.486 19.000 0.060 0.000 0.819 237 A HN 0.337 nan 8.150 nan 0.000 0.442 238 I N -0.660 119.930 120.570 0.034 0.000 2.286 238 I HA -0.248 3.923 4.170 0.000 0.000 0.248 238 I C 2.538 178.652 176.117 -0.004 0.000 1.115 238 I CA 1.790 63.124 61.300 0.056 0.000 1.392 238 I CB -0.203 37.846 38.000 0.083 0.000 1.065 238 I HN 0.380 nan 8.210 nan 0.000 0.418 239 K N 1.237 121.615 120.400 -0.035 0.000 2.062 239 K HA -0.092 4.228 4.320 0.000 0.000 0.205 239 K C 2.239 178.745 176.600 -0.156 0.000 1.051 239 K CA 1.162 57.405 56.287 -0.074 0.000 0.941 239 K CB -0.034 32.439 32.500 -0.044 0.000 0.719 239 K HN 0.243 nan 8.250 nan 0.000 0.440 240 A N 1.085 123.791 122.820 -0.189 0.000 1.902 240 A HA -0.095 4.225 4.320 0.000 0.000 0.217 240 A C 2.271 179.466 177.584 -0.648 0.000 1.181 240 A CA 1.820 53.665 52.037 -0.320 0.000 0.623 240 A CB -0.722 18.136 19.000 -0.237 0.000 0.818 240 A HN 0.452 nan 8.150 nan 0.000 0.443 241 A N -1.748 120.680 122.820 -0.653 0.000 2.067 241 A HA 0.348 4.668 4.320 0.000 0.000 0.219 241 A C 1.903 179.160 177.584 -0.546 0.000 1.158 241 A CA 1.500 53.195 52.037 -0.570 0.000 0.661 241 A CB -0.967 18.022 19.000 -0.019 0.000 0.801 241 A HN 2.009 nan 8.150 nan 0.000 0.452 242 G N -2.743 105.793 108.800 -0.441 0.000 2.171 242 G HA2 -0.252 3.708 3.960 0.000 0.000 0.238 242 G HA3 -0.252 3.708 3.960 0.000 0.000 0.238 242 G C -0.020 174.534 174.900 -0.578 0.000 1.039 242 G CA 0.379 45.197 45.100 -0.469 0.000 0.759 242 G HN 0.534 nan 8.290 nan 0.000 0.501 243 Y N 0.096 120.305 120.300 -0.151 0.000 2.734 243 Y HA 0.372 4.922 4.550 0.000 0.000 0.278 243 Y C 1.043 176.917 175.900 -0.044 0.000 1.108 243 Y CA -0.728 57.294 58.100 -0.130 0.000 1.211 243 Y CB 0.446 38.807 38.460 -0.165 0.000 1.182 243 Y HN 0.485 nan 8.280 nan 0.000 0.547 244 E N 0.763 120.994 120.200 0.052 0.000 2.493 244 E HA 0.248 4.598 4.350 0.000 0.000 0.255 244 E C 1.245 177.891 176.600 0.076 0.000 0.999 244 E CA 1.227 57.661 56.400 0.056 0.000 0.934 244 E CB 0.099 29.809 29.700 0.017 0.000 0.940 244 E HN 0.730 nan 8.360 nan 0.000 0.473 245 G N 4.587 113.443 108.800 0.093 0.000 2.241 245 G HA2 -0.329 3.632 3.960 0.000 0.000 0.244 245 G HA3 -0.329 3.632 3.960 0.000 0.000 0.244 245 G C 0.892 175.865 174.900 0.121 0.000 0.998 245 G CA 0.543 45.701 45.100 0.096 0.000 0.621 245 G HN 0.607 nan 8.290 nan 0.000 0.519 246 K N -0.480 120.014 120.400 0.158 0.000 2.308 246 K HA 0.432 4.752 4.320 0.000 0.000 0.197 246 K C 0.819 177.519 176.600 0.168 0.000 1.049 246 K CA 0.369 56.778 56.287 0.203 0.000 0.991 246 K CB 0.719 33.415 32.500 0.328 0.000 0.836 246 K HN 0.417 nan 8.250 nan 0.000 0.500 247 I N 2.106 122.761 120.570 0.141 0.000 2.404 247 I HA 0.204 4.374 4.170 0.000 0.000 0.293 247 I C -0.206 175.954 176.117 0.071 0.000 0.992 247 I CA -0.885 60.465 61.300 0.084 0.000 1.149 247 I CB 1.454 39.502 38.000 0.081 0.000 1.315 247 I HN -0.123 nan 8.210 nan 0.000 0.446 248 K N 6.092 126.506 120.400 0.023 0.000 2.280 248 K HA 0.702 5.022 4.320 0.000 0.000 0.234 248 K C -0.619 176.017 176.600 0.060 0.000 1.028 248 K CA -0.787 55.529 56.287 0.049 0.000 0.882 248 K CB 2.219 34.736 32.500 0.029 0.000 1.194 248 K HN 0.444 nan 8.250 nan 0.000 0.458 249 I N 0.281 120.929 120.570 0.130 0.000 2.693 249 I HA 0.613 4.783 4.170 0.000 0.000 0.303 249 I C -0.287 175.968 176.117 0.231 0.000 1.025 249 I CA -0.926 60.489 61.300 0.191 0.000 1.086 249 I CB 2.059 40.202 38.000 0.237 0.000 1.268 249 I HN 0.624 nan 8.210 nan 0.000 0.440 250 A N 3.889 126.875 122.820 0.275 0.000 2.583 250 A HA 0.962 5.282 4.320 0.000 0.000 0.289 250 A C -1.482 176.241 177.584 0.232 0.000 1.151 250 A CA -0.465 51.697 52.037 0.207 0.000 0.695 250 A CB 1.927 21.087 19.000 0.267 0.000 1.290 250 A HN 0.726 nan 8.150 nan 0.000 0.419 251 F N -1.255 118.677 119.950 -0.029 0.000 2.719 251 F HA 0.721 5.248 4.527 0.000 0.000 0.309 251 F C -1.679 173.994 175.800 -0.213 0.000 1.138 251 F CA -0.824 57.035 58.000 -0.236 0.000 0.943 251 F CB 1.468 40.097 39.000 -0.617 0.000 1.304 251 F HN 0.444 nan 8.300 nan 0.000 0.445 252 D N 1.654 122.078 120.400 0.040 0.000 2.462 252 D HA 0.568 5.208 4.640 0.000 0.000 0.245 252 D C 0.460 176.821 176.300 0.102 0.000 1.122 252 D CA -0.081 53.924 54.000 0.008 0.000 0.864 252 D CB 1.981 42.783 40.800 0.003 0.000 1.098 252 D HN 0.867 nan 8.370 nan 0.000 0.541 253 A N 3.604 126.510 122.820 0.142 0.000 1.929 253 A HA 0.329 4.649 4.320 0.000 0.000 0.216 253 A C 1.559 179.257 177.584 0.191 0.000 1.176 253 A CA 1.166 53.335 52.037 0.220 0.000 0.628 253 A CB -0.500 18.633 19.000 0.222 0.000 0.816 253 A HN 1.422 nan 8.150 nan 0.000 0.444 254 A N -2.054 120.789 122.820 0.040 0.000 2.822 254 A HA -0.045 4.275 4.320 0.000 0.000 0.287 254 A C 1.754 179.253 177.584 -0.141 0.000 1.479 254 A CA 1.359 53.393 52.037 -0.006 0.000 0.779 254 A CB -2.226 16.807 19.000 0.055 0.000 1.022 254 A HN 2.051 nan 8.150 nan 0.000 0.532 255 A N -0.490 122.153 122.820 -0.296 0.000 2.023 255 A HA -0.198 4.122 4.320 0.000 0.000 0.223 255 A C 2.459 179.694 177.584 -0.582 0.000 1.180 255 A CA 2.762 54.330 52.037 -0.782 0.000 0.659 255 A CB -1.098 17.592 19.000 -0.516 0.000 0.817 255 A HN 1.608 nan 8.150 nan 0.000 0.466 256 S N -0.360 115.193 115.700 -0.245 0.000 2.387 256 S HA -0.188 4.282 4.470 0.000 0.000 0.230 256 S C 1.800 176.312 174.600 -0.146 0.000 1.035 256 S CA 1.449 59.569 58.200 -0.132 0.000 1.014 256 S CB -0.341 62.812 63.200 -0.080 0.000 0.836 256 S HN 0.666 nan 8.310 nan 0.000 0.466 257 E N 0.934 121.018 120.200 -0.193 0.000 2.153 257 E HA -0.114 4.236 4.350 0.000 0.000 0.194 257 E C 1.211 177.646 176.600 -0.276 0.000 0.988 257 E CA 0.861 57.162 56.400 -0.164 0.000 0.811 257 E CB -0.240 29.427 29.700 -0.055 0.000 0.746 257 E HN 0.859 nan 8.360 nan 0.000 0.466 258 F N -1.726 118.103 119.950 -0.202 0.000 2.772 258 F HA 0.306 4.833 4.527 0.000 0.000 0.302 258 F C 0.030 175.806 175.800 -0.040 0.000 1.136 258 F CA -1.319 56.494 58.000 -0.313 0.000 1.322 258 F CB -0.506 38.361 39.000 -0.222 0.000 0.967 258 F HN -0.256 nan 8.300 nan 0.000 0.513 259 Y N 2.671 122.811 120.300 -0.266 0.000 2.320 259 Y HA 0.511 5.062 4.550 0.000 0.000 0.334 259 Y C -0.293 175.426 175.900 -0.302 0.000 1.055 259 Y CA -1.345 56.519 58.100 -0.394 0.000 1.143 259 Y CB 0.929 39.138 38.460 -0.419 0.000 1.193 259 Y HN -0.074 nan 8.280 nan 0.000 0.477 260 K N 6.992 126.804 120.400 -0.979 0.000 2.296 260 K HA 0.069 4.389 4.320 0.000 0.000 0.257 260 K C 0.819 176.841 176.600 -0.964 0.000 1.088 260 K CA -0.140 55.704 56.287 -0.739 0.000 0.980 260 K CB 1.141 33.319 32.500 -0.537 0.000 1.430 260 K HN 0.968 nan 8.250 nan 0.000 0.441 261 Q N 1.744 121.139 119.800 -0.675 0.000 2.082 261 Q HA -0.263 4.077 4.340 0.000 0.000 0.211 261 Q C 0.151 176.015 176.000 -0.227 0.000 1.002 261 Q CA 2.331 57.931 55.803 -0.339 0.000 0.868 261 Q CB 0.306 29.006 28.738 -0.062 0.000 0.931 261 Q HN 0.420 nan 8.270 nan 0.000 0.414 262 D N -0.544 119.742 120.400 -0.190 0.000 2.194 262 D HA -0.101 4.539 4.640 0.000 0.000 0.204 262 D C 1.434 177.658 176.300 -0.127 0.000 0.964 262 D CA 0.967 54.898 54.000 -0.115 0.000 0.846 262 D CB -0.117 40.635 40.800 -0.080 0.000 0.962 262 D HN 0.433 nan 8.370 nan 0.000 0.490 263 E N 0.883 120.966 120.200 -0.196 0.000 2.299 263 E HA -0.069 4.282 4.350 0.000 0.000 0.193 263 E C -0.106 176.392 176.600 -0.169 0.000 0.998 263 E CA 0.264 56.568 56.400 -0.160 0.000 0.851 263 E CB 0.114 29.705 29.700 -0.182 0.000 0.795 263 E HN -0.013 nan 8.360 nan 0.000 0.492 264 K N 0.544 120.770 120.400 -0.290 0.000 3.096 264 K HA -0.197 4.123 4.320 0.000 0.000 0.266 264 K C -0.842 175.675 176.600 -0.139 0.000 1.043 264 K CA 0.782 56.951 56.287 -0.197 0.000 0.758 264 K CB -1.002 31.503 32.500 0.009 0.000 1.260 264 K HN 0.123 nan 8.250 nan 0.000 0.481 265 K N -0.449 119.749 120.400 -0.337 0.000 2.495 265 K HA 0.513 4.833 4.320 0.000 0.000 0.268 265 K C -1.039 175.385 176.600 -0.293 0.000 1.008 265 K CA -0.901 55.311 56.287 -0.125 0.000 0.882 265 K CB 1.274 33.792 32.500 0.030 0.000 1.443 265 K HN -0.022 nan 8.250 nan 0.000 0.447 266 Y N 0.041 120.445 120.300 0.173 0.000 2.429 266 Y HA 0.251 4.801 4.550 0.000 0.000 0.342 266 Y C -0.439 175.627 175.900 0.276 0.000 1.004 266 Y CA -0.662 57.610 58.100 0.286 0.000 1.075 266 Y CB 1.657 40.371 38.460 0.425 0.000 1.214 266 Y HN 0.437 nan 8.280 nan 0.000 0.455 267 D N 2.874 123.550 120.400 0.460 0.000 2.454 267 D HA 0.246 4.886 4.640 0.000 0.000 0.247 267 D C 0.172 176.609 176.300 0.229 0.000 1.129 267 D CA -0.159 54.061 54.000 0.368 0.000 0.877 267 D CB 1.028 41.993 40.800 0.276 0.000 1.082 267 D HN 0.627 nan 8.370 nan 0.000 0.537 268 L N 2.118 123.378 121.223 0.063 0.000 2.362 268 L HA -0.031 4.309 4.340 0.000 0.000 0.219 268 L C 0.476 177.312 176.870 -0.057 0.000 1.134 268 L CA 0.850 55.596 54.840 -0.156 0.000 0.807 268 L CB -0.032 41.966 42.059 -0.102 0.000 0.927 268 L HN 0.381 nan 8.230 nan 0.000 0.447 269 D N -2.634 117.795 120.400 0.047 0.000 2.957 269 D HA -0.028 4.612 4.640 0.000 0.000 0.352 269 D C 0.857 177.176 176.300 0.032 0.000 1.352 269 D CA -0.571 53.423 54.000 -0.010 0.000 0.831 269 D CB -0.572 40.221 40.800 -0.011 0.000 1.147 269 D HN 0.335 nan 8.370 nan 0.000 0.467 270 Y N 0.147 120.468 120.300 0.036 0.000 2.571 270 Y HA 0.177 4.727 4.550 0.000 0.000 0.294 270 Y C 1.094 177.024 175.900 0.050 0.000 1.141 270 Y CA 0.210 58.352 58.100 0.069 0.000 1.308 270 Y CB -0.077 38.439 38.460 0.095 0.000 1.002 270 Y HN -0.138 nan 8.280 nan 0.000 0.551 271 K N 0.389 120.473 120.400 -0.527 0.000 2.591 271 K HA 0.139 4.459 4.320 0.000 0.000 0.197 271 K C -0.206 176.314 176.600 -0.133 0.000 1.026 271 K CA -0.055 56.004 56.287 -0.380 0.000 1.127 271 K CB -0.333 31.898 32.500 -0.448 0.000 0.871 271 K HN 0.294 nan 8.250 nan 0.000 0.507 279 K N 1.510 121.709 120.400 -0.335 0.000 2.520 279 K HA 0.251 4.571 4.320 0.000 0.000 0.205 279 K C -0.394 176.097 176.600 -0.183 0.000 1.035 279 K CA -0.222 55.938 56.287 -0.212 0.000 1.188 279 K CB -0.167 32.236 32.500 -0.161 0.000 0.894 279 K HN 0.632 nan 8.250 nan 0.000 0.497 280 H N -0.195 118.902 119.070 0.045 0.000 2.481 280 H HA 0.271 4.827 4.556 0.000 0.000 0.339 280 H C -0.493 174.883 175.328 0.081 0.000 1.131 280 H CA -0.743 55.347 56.048 0.070 0.000 1.301 280 H CB 1.300 31.098 29.762 0.059 0.000 1.476 280 H HN -0.003 nan 8.280 nan 0.000 0.529 281 L N 2.123 123.499 121.223 0.255 0.000 2.322 281 L HA 0.307 4.647 4.340 0.000 0.000 0.279 281 L C 0.807 177.845 176.870 0.281 0.000 1.036 281 L CA -0.921 54.037 54.840 0.197 0.000 0.807 281 L CB 1.593 43.729 42.059 0.129 0.000 1.226 281 L HN 0.766 nan 8.230 nan 0.000 0.433 282 T N -1.116 113.568 114.554 0.217 0.000 2.732 282 T HA 0.152 4.503 4.350 0.000 0.000 0.287 282 T C 1.367 176.272 174.700 0.342 0.000 0.993 282 T CA -0.034 62.219 62.100 0.254 0.000 0.966 282 T CB 1.033 69.993 68.868 0.153 0.000 1.047 282 T HN 0.698 nan 8.240 nan 0.000 0.527 283 G N -0.707 108.303 108.800 0.350 0.000 2.432 283 G HA2 -0.170 3.790 3.960 0.000 0.000 0.219 283 G HA3 -0.170 3.790 3.960 0.000 0.000 0.219 283 G C 1.423 176.378 174.900 0.092 0.000 1.135 283 G CA 0.557 45.815 45.100 0.264 0.000 0.767 283 G HN 0.793 nan 8.290 nan 0.000 0.550 284 E N 0.652 120.894 120.200 0.070 0.000 2.076 284 E HA -0.057 4.293 4.350 0.000 0.000 0.190 284 E C 2.367 178.999 176.600 0.054 0.000 0.979 284 E CA 0.612 57.038 56.400 0.045 0.000 0.807 284 E CB -0.111 29.611 29.700 0.037 0.000 0.761 284 E HN 0.131 nan 8.360 nan 0.000 0.454 285 K N 0.803 121.236 120.400 0.054 0.000 2.097 285 K HA -0.134 4.187 4.320 0.000 0.000 0.206 285 K C 2.236 178.802 176.600 -0.058 0.000 1.049 285 K CA 0.434 56.728 56.287 0.011 0.000 0.933 285 K CB -0.565 31.951 32.500 0.026 0.000 0.717 285 K HN 0.156 nan 8.250 nan 0.000 0.442 286 L N 2.057 123.255 121.223 -0.041 0.000 2.046 286 L HA -0.137 4.204 4.340 0.000 0.000 0.208 286 L C 2.359 178.987 176.870 -0.402 0.000 1.077 286 L CA 1.823 56.505 54.840 -0.264 0.000 0.747 286 L CB -0.496 41.440 42.059 -0.205 0.000 0.896 286 L HN 0.074 nan 8.230 nan 0.000 0.432 287 K N -0.216 120.182 120.400 -0.004 0.000 2.044 287 K HA -0.258 4.063 4.320 0.000 0.000 0.210 287 K C 1.899 178.520 176.600 0.034 0.000 1.049 287 K CA 2.216 58.598 56.287 0.159 0.000 0.927 287 K CB -0.237 32.422 32.500 0.265 0.000 0.713 287 K HN 0.527 nan 8.250 nan 0.000 0.443 288 E N 0.088 120.272 120.200 -0.026 0.000 2.204 288 E HA -0.159 4.191 4.350 0.000 0.000 0.195 288 E C 1.981 178.467 176.600 -0.190 0.000 0.990 288 E CA 1.192 57.561 56.400 -0.051 0.000 0.821 288 E CB 0.058 29.734 29.700 -0.040 0.000 0.750 288 E HN 0.149 nan 8.360 nan 0.000 0.477 289 V N 0.638 120.317 119.914 -0.392 0.000 2.307 289 V HA -0.257 3.863 4.120 0.000 0.000 0.245 289 V C 1.849 177.363 176.094 -0.967 0.000 1.045 289 V CA 1.695 63.566 62.300 -0.716 0.000 1.024 289 V CB -0.582 30.728 31.823 -0.856 0.000 0.651 289 V HN 0.235 nan 8.190 nan 0.000 0.449 290 Y N 0.922 120.861 120.300 -0.602 0.000 2.163 290 Y HA -0.160 4.390 4.550 0.000 0.000 0.288 290 Y C 2.555 178.465 175.900 0.017 0.000 1.136 290 Y CA 1.195 59.106 58.100 -0.316 0.000 1.147 290 Y CB -0.807 37.548 38.460 -0.176 0.000 0.987 290 Y HN 0.338 nan 8.280 nan 0.000 0.509 291 E N -0.471 119.865 120.200 0.226 0.000 2.160 291 E HA -0.176 4.174 4.350 0.000 0.000 0.195 291 E C 2.501 179.187 176.600 0.143 0.000 0.991 291 E CA 0.907 57.444 56.400 0.228 0.000 0.810 291 E CB -0.475 29.333 29.700 0.180 0.000 0.742 291 E HN 0.579 nan 8.360 nan 0.000 0.466 292 G N 0.904 109.712 108.800 0.013 0.000 2.404 292 G HA2 -0.212 3.748 3.960 0.000 0.000 0.215 292 G HA3 -0.212 3.748 3.960 0.000 0.000 0.215 292 G C 0.992 176.023 174.900 0.218 0.000 1.174 292 G CA 0.486 45.603 45.100 0.028 0.000 0.780 292 G HN 0.222 nan 8.290 nan 0.000 0.537 293 W N 0.788 122.244 121.300 0.261 0.000 2.418 293 W HA 0.177 4.837 4.660 0.000 0.000 0.292 293 W C 2.434 179.181 176.519 0.378 0.000 1.213 293 W CA -0.032 57.540 57.345 0.377 0.000 1.283 293 W CB -1.231 28.459 29.460 0.384 0.000 1.119 293 W HN 0.158 nan 8.180 nan 0.000 0.542 294 L N 0.538 122.080 121.223 0.532 0.000 2.129 294 L HA -0.242 4.098 4.340 0.000 0.000 0.212 294 L C 2.314 179.351 176.870 0.277 0.000 1.087 294 L CA 1.535 56.610 54.840 0.392 0.000 0.757 294 L CB -0.680 41.565 42.059 0.311 0.000 0.896 294 L HN -0.027 nan 8.230 nan 0.000 0.434 295 K N -0.290 120.247 120.400 0.227 0.000 2.186 295 K HA -0.066 4.254 4.320 0.000 0.000 0.202 295 K C 2.079 178.734 176.600 0.092 0.000 1.052 295 K CA 0.721 57.092 56.287 0.138 0.000 0.965 295 K CB 0.103 32.664 32.500 0.103 0.000 0.746 295 K HN 0.248 nan 8.250 nan 0.000 0.457 296 K N -0.224 120.229 120.400 0.087 0.000 2.076 296 K HA 0.000 4.320 4.320 0.000 0.000 0.204 296 K C 0.211 176.621 176.600 -0.317 0.000 1.051 296 K CA 0.940 57.130 56.287 -0.163 0.000 0.949 296 K CB 0.167 32.479 32.500 -0.313 0.000 0.726 296 K HN 0.006 nan 8.250 nan 0.000 0.443 297 Y N 0.207 120.614 120.300 0.178 0.000 2.528 297 Y HA 0.230 4.780 4.550 0.000 0.000 0.335 297 Y C -2.106 173.893 175.900 0.165 0.000 1.093 297 Y CA -2.960 55.232 58.100 0.153 0.000 1.134 297 Y CB 0.714 39.267 38.460 0.156 0.000 1.253 297 Y HN -0.084 nan 8.280 nan 0.000 0.478 298 P HA 0.183 nan 4.420 nan 0.000 0.218 298 P C -0.604 176.842 177.300 0.243 0.000 1.793 298 P CA 0.474 63.709 63.100 0.226 0.000 0.941 298 P CB -0.547 31.258 31.700 0.175 0.000 1.919 299 I N 2.128 122.875 120.570 0.295 0.000 2.395 299 I HA 0.188 4.358 4.170 0.000 0.000 0.289 299 I C 1.924 178.175 176.117 0.223 0.000 1.023 299 I CA -0.446 61.031 61.300 0.294 0.000 1.350 299 I CB 1.251 39.498 38.000 0.412 0.000 1.409 299 I HN 0.100 nan 8.210 nan 0.000 0.507 300 I N 1.356 122.045 120.570 0.198 0.000 4.227 300 I HA 0.341 4.511 4.170 0.000 0.000 0.334 300 I C 0.434 176.673 176.117 0.203 0.000 1.341 300 I CA 0.070 61.498 61.300 0.213 0.000 1.123 300 I CB 0.788 38.949 38.000 0.269 0.000 1.097 300 I HN 0.455 nan 8.210 nan 0.000 0.399 301 S N 0.570 116.337 115.700 0.111 0.000 2.533 301 S HA 0.722 5.192 4.470 0.000 0.000 0.271 301 S C -1.220 173.225 174.600 -0.258 0.000 1.143 301 S CA -0.390 57.809 58.200 -0.003 0.000 0.891 301 S CB 2.338 65.576 63.200 0.063 0.000 1.105 301 S HN 0.041 nan 8.310 nan 0.000 0.468 302 V N 3.782 123.492 119.914 -0.339 0.000 2.525 302 V HA 0.545 4.665 4.120 0.000 0.000 0.299 302 V C -0.337 175.502 176.094 -0.425 0.000 1.034 302 V CA -0.649 61.249 62.300 -0.670 0.000 0.863 302 V CB 1.616 33.080 31.823 -0.599 0.000 0.999 302 V HN 0.903 nan 8.190 nan 0.000 0.423 303 E N 3.025 122.965 120.200 -0.433 0.000 2.179 303 E HA 0.354 4.704 4.350 0.000 0.000 0.275 303 E C -0.753 175.730 176.600 -0.196 0.000 0.945 303 E CA -0.565 55.694 56.400 -0.234 0.000 0.792 303 E CB 1.070 30.663 29.700 -0.180 0.000 1.125 303 E HN 0.733 nan 8.360 nan 0.000 0.397 304 D N 4.409 124.760 120.400 -0.081 0.000 2.740 304 D HA -0.152 4.488 4.640 0.000 0.000 0.231 304 D C -1.792 174.339 176.300 -0.283 0.000 1.194 304 D CA 0.422 54.403 54.000 -0.032 0.000 0.673 304 D CB -0.435 40.356 40.800 -0.015 0.000 0.995 304 D HN 0.464 nan 8.370 nan 0.000 0.411 305 P HA -0.095 nan 4.420 nan 0.000 0.223 305 P C 0.325 176.837 177.300 -1.313 0.000 1.151 305 P CA 0.996 63.451 63.100 -1.075 0.000 0.787 305 P CB 0.286 31.078 31.700 -1.512 0.000 0.788 306 F N -1.003 118.530 119.950 -0.696 0.000 2.664 306 F HA 0.366 4.893 4.527 0.000 0.000 0.329 306 F C 0.652 176.409 175.800 -0.072 0.000 1.090 306 F CA -1.359 56.360 58.000 -0.469 0.000 0.978 306 F CB -0.041 38.646 39.000 -0.521 0.000 1.378 306 F HN -0.360 nan 8.300 nan 0.000 0.495 307 D N 0.749 121.282 120.400 0.221 0.000 2.443 307 D HA -0.065 4.575 4.640 0.000 0.000 0.234 307 D C 1.112 177.394 176.300 -0.030 0.000 1.172 307 D CA 0.560 54.521 54.000 -0.064 0.000 0.878 307 D CB 0.827 41.238 40.800 -0.649 0.000 1.204 307 D HN 0.631 nan 8.370 nan 0.000 0.453 308 Q N 0.858 120.588 119.800 -0.116 0.000 2.217 308 Q HA -0.204 4.136 4.340 0.000 0.000 0.209 308 Q C 0.004 175.822 176.000 -0.304 0.000 0.988 308 Q CA 1.676 57.365 55.803 -0.191 0.000 0.878 308 Q CB 0.178 28.841 28.738 -0.125 0.000 0.909 308 Q HN 0.502 nan 8.270 nan 0.000 0.424 309 D N -0.089 120.193 120.400 -0.197 0.000 2.538 309 D HA 0.048 4.688 4.640 0.000 0.000 0.231 309 D C -0.818 175.469 176.300 -0.020 0.000 1.229 309 D CA 0.038 53.984 54.000 -0.091 0.000 0.828 309 D CB 0.417 41.258 40.800 0.069 0.000 1.035 309 D HN 0.126 nan 8.370 nan 0.000 0.495 310 D N 0.030 120.368 120.400 -0.103 0.000 2.767 310 D HA 0.070 4.710 4.640 0.000 0.000 0.241 310 D C 0.916 177.280 176.300 0.106 0.000 1.187 310 D CA -0.504 53.510 54.000 0.023 0.000 0.999 310 D CB -0.491 40.317 40.800 0.014 0.000 1.042 310 D HN -0.056 nan 8.370 nan 0.000 0.510 311 F N 1.180 121.162 119.950 0.055 0.000 2.161 311 F HA -0.149 4.378 4.527 0.000 0.000 0.300 311 F C 2.540 178.388 175.800 0.079 0.000 1.089 311 F CA 1.103 59.136 58.000 0.055 0.000 1.282 311 F CB -0.307 38.687 39.000 -0.010 0.000 1.010 311 F HN 0.354 nan 8.300 nan 0.000 0.485 312 A N -0.398 122.547 122.820 0.208 0.000 1.892 312 A HA -0.231 4.090 4.320 0.000 0.000 0.218 312 A C 2.374 179.947 177.584 -0.019 0.000 1.188 312 A CA 2.365 54.458 52.037 0.093 0.000 0.631 312 A CB -1.145 17.894 19.000 0.065 0.000 0.822 312 A HN 0.339 nan 8.150 nan 0.000 0.447 313 S N -1.146 114.452 115.700 -0.171 0.000 2.383 313 S HA -0.045 4.425 4.470 0.000 0.000 0.227 313 S C 1.607 175.839 174.600 -0.614 0.000 1.026 313 S CA 1.230 59.032 58.200 -0.664 0.000 0.981 313 S CB -0.518 61.889 63.200 -1.322 0.000 0.818 313 S HN 0.535 nan 8.310 nan 0.000 0.472 314 F N 2.251 122.021 119.950 -0.299 0.000 2.102 314 F HA -0.145 4.382 4.527 0.000 0.000 0.298 314 F C 2.822 178.663 175.800 0.068 0.000 1.105 314 F CA 1.309 59.309 58.000 -0.000 0.000 1.239 314 F CB -0.633 38.356 39.000 -0.018 0.000 0.991 314 F HN 0.099 nan 8.300 nan 0.000 0.474 315 S N 0.083 115.926 115.700 0.238 0.000 2.359 315 S HA -0.267 4.203 4.470 0.000 0.000 0.224 315 S C 2.314 176.979 174.600 0.109 0.000 1.035 315 S CA 1.170 59.469 58.200 0.165 0.000 1.018 315 S CB -0.879 62.408 63.200 0.144 0.000 0.876 315 S HN 0.406 nan 8.310 nan 0.000 0.448 316 A N 1.067 123.930 122.820 0.072 0.000 1.883 316 A HA -0.110 4.210 4.320 0.000 0.000 0.217 316 A C 1.935 179.595 177.584 0.126 0.000 1.186 316 A CA 1.654 53.730 52.037 0.064 0.000 0.624 316 A CB -0.899 18.112 19.000 0.019 0.000 0.822 316 A HN 0.486 nan 8.150 nan 0.000 0.444 317 F N 1.396 121.343 119.950 -0.004 0.000 2.102 317 F HA -0.127 4.400 4.527 0.000 0.000 0.298 317 F C 2.452 178.275 175.800 0.038 0.000 1.105 317 F CA 2.254 60.289 58.000 0.058 0.000 1.239 317 F CB -0.808 38.288 39.000 0.161 0.000 0.991 317 F HN 0.202 nan 8.300 nan 0.000 0.474 318 T N 0.775 115.309 114.554 -0.032 0.000 2.833 318 T HA -0.174 4.177 4.350 0.000 0.000 0.269 318 T C 2.078 176.706 174.700 -0.119 0.000 1.054 318 T CA 1.306 63.316 62.100 -0.150 0.000 1.135 318 T CB -0.251 68.605 68.868 -0.019 0.000 0.869 318 T HN 0.064 nan 8.240 nan 0.000 0.466 319 K N 1.393 121.770 120.400 -0.039 0.000 2.057 319 K HA -0.117 4.203 4.320 0.000 0.000 0.206 319 K C 1.584 178.154 176.600 -0.049 0.000 1.050 319 K CA 1.469 57.741 56.287 -0.025 0.000 0.935 319 K CB -0.450 32.057 32.500 0.011 0.000 0.715 319 K HN 0.231 nan 8.250 nan 0.000 0.439 320 D N 0.020 120.388 120.400 -0.053 0.000 2.123 320 D HA -0.106 4.534 4.640 0.000 0.000 0.200 320 D C 1.373 177.609 176.300 -0.106 0.000 0.976 320 D CA 1.567 55.538 54.000 -0.049 0.000 0.831 320 D CB 0.247 41.052 40.800 0.008 0.000 0.974 320 D HN 0.242 nan 8.370 nan 0.000 0.469 321 V N -3.187 116.586 119.914 -0.236 0.000 3.017 321 V HA 0.546 4.666 4.120 0.000 0.000 0.354 321 V C 1.513 177.427 176.094 -0.299 0.000 1.389 321 V CA 0.137 62.282 62.300 -0.259 0.000 1.163 321 V CB 0.432 32.072 31.823 -0.305 0.000 1.178 321 V HN 0.021 nan 8.190 nan 0.000 0.547 322 G N 0.642 109.292 108.800 -0.249 0.000 2.432 322 G HA2 -0.127 3.833 3.960 0.000 0.000 0.219 322 G HA3 -0.127 3.833 3.960 0.000 0.000 0.219 322 G C 1.301 176.103 174.900 -0.163 0.000 1.135 322 G CA 1.088 46.058 45.100 -0.216 0.000 0.767 322 G HN 0.509 nan 8.290 nan 0.000 0.550 323 E N 0.665 120.792 120.200 -0.122 0.000 2.158 323 E HA -0.052 4.298 4.350 0.000 0.000 0.191 323 E C 2.495 179.045 176.600 -0.083 0.000 0.982 323 E CA 1.165 57.507 56.400 -0.096 0.000 0.823 323 E CB -0.064 29.593 29.700 -0.070 0.000 0.766 323 E HN 0.745 nan 8.360 nan 0.000 0.468 324 K N -0.066 120.290 120.400 -0.073 0.000 2.323 324 K HA 0.095 4.415 4.320 0.000 0.000 0.197 324 K C 0.394 176.980 176.600 -0.023 0.000 1.043 324 K CA 0.620 56.886 56.287 -0.035 0.000 0.997 324 K CB 0.400 32.894 32.500 -0.009 0.000 0.807 324 K HN -0.205 nan 8.250 nan 0.000 0.497 325 T N 1.230 115.741 114.554 -0.072 0.000 2.876 325 T HA 0.136 4.486 4.350 0.000 0.000 0.289 325 T C -1.427 173.211 174.700 -0.102 0.000 1.014 325 T CA -0.710 61.357 62.100 -0.055 0.000 0.986 325 T CB 2.229 71.049 68.868 -0.081 0.000 1.021 325 T HN 0.138 nan 8.240 nan 0.000 0.458 326 Q N 1.967 121.740 119.800 -0.044 0.000 2.286 326 Q HA 0.455 4.795 4.340 0.000 0.000 0.257 326 Q C -1.189 174.742 176.000 -0.116 0.000 0.941 326 Q CA -0.396 55.357 55.803 -0.083 0.000 0.912 326 Q CB 0.614 29.360 28.738 0.014 0.000 1.192 326 Q HN 0.459 nan 8.270 nan 0.000 0.410 327 V N 6.975 126.794 119.914 -0.158 0.000 2.275 327 V HA 0.303 4.423 4.120 0.000 0.000 0.272 327 V C 0.003 176.017 176.094 -0.134 0.000 1.028 327 V CA -0.478 61.767 62.300 -0.092 0.000 0.810 327 V CB 0.714 32.520 31.823 -0.029 0.000 1.043 327 V HN 0.747 nan 8.190 nan 0.000 0.453 328 I N 3.549 124.045 120.570 -0.123 0.000 2.474 328 I HA 0.461 4.631 4.170 0.000 0.000 0.287 328 I C 1.046 177.140 176.117 -0.039 0.000 1.048 328 I CA 0.163 61.387 61.300 -0.127 0.000 1.383 328 I CB 1.206 39.116 38.000 -0.150 0.000 1.412 328 I HN 0.638 nan 8.210 nan 0.000 0.531 329 G N 3.450 112.206 108.800 -0.072 0.000 2.370 329 G HA2 0.314 4.274 3.960 0.000 0.000 0.317 329 G HA3 0.314 4.274 3.960 0.000 0.000 0.317 329 G C -0.448 174.407 174.900 -0.076 0.000 1.162 329 G CA -0.219 44.837 45.100 -0.073 0.000 0.922 329 G HN 0.672 nan 8.290 nan 0.000 0.454 330 D N 1.262 121.615 120.400 -0.077 0.000 3.061 330 D HA -0.004 4.636 4.640 0.000 0.000 0.243 330 D C 1.460 177.695 176.300 -0.107 0.000 1.572 330 D CA 0.178 54.133 54.000 -0.075 0.000 1.269 330 D CB 0.334 41.103 40.800 -0.053 0.000 1.023 330 D HN 0.174 nan 8.370 nan 0.000 0.280 331 D N 0.692 121.031 120.400 -0.102 0.000 2.144 331 D HA -0.114 4.526 4.640 0.000 0.000 0.199 331 D C 2.062 178.217 176.300 -0.243 0.000 0.984 331 D CA 0.495 54.419 54.000 -0.127 0.000 0.834 331 D CB -0.210 40.537 40.800 -0.088 0.000 0.955 331 D HN 0.334 nan 8.370 nan 0.000 0.465 332 I N 0.009 120.383 120.570 -0.326 0.000 2.493 332 I HA -0.191 3.979 4.170 0.000 0.000 0.254 332 I C 1.639 177.471 176.117 -0.475 0.000 1.160 332 I CA 0.925 61.898 61.300 -0.546 0.000 1.445 332 I CB 0.219 37.672 38.000 -0.912 0.000 1.086 332 I HN -0.043 nan 8.210 nan 0.000 0.433 333 L N -0.164 120.873 121.223 -0.311 0.000 2.388 333 L HA 0.109 4.449 4.340 0.000 0.000 0.209 333 L C 1.392 178.155 176.870 -0.179 0.000 1.061 333 L CA 0.534 55.249 54.840 -0.207 0.000 0.834 333 L CB -0.046 41.966 42.059 -0.078 0.000 1.029 333 L HN 0.156 nan 8.230 nan 0.000 0.473 334 V N -1.268 118.560 119.914 -0.143 0.000 5.175 334 V HA -0.334 3.786 4.120 0.000 0.000 0.279 334 V C 0.505 176.576 176.094 -0.038 0.000 0.571 334 V CA 0.630 62.880 62.300 -0.083 0.000 0.694 334 V CB -3.426 28.351 31.823 -0.077 0.000 0.525 334 V HN 0.648 nan 8.190 nan 0.000 1.093 335 T N -0.981 113.558 114.554 -0.025 0.000 3.852 335 T HA -0.268 4.082 4.350 0.000 0.000 0.361 335 T C 0.243 174.952 174.700 0.015 0.000 0.759 335 T CA 1.587 63.690 62.100 0.005 0.000 1.899 335 T CB -1.585 67.293 68.868 0.017 0.000 1.822 335 T HN 1.477 nan 8.240 nan 0.000 0.778 336 N N 0.562 119.263 118.700 0.001 0.000 2.392 336 N HA 0.301 5.041 4.740 0.000 0.000 0.283 336 N C 1.155 176.687 175.510 0.038 0.000 1.003 336 N CA -0.882 52.187 53.050 0.032 0.000 0.892 336 N CB 0.751 39.254 38.487 0.026 0.000 1.193 336 N HN -0.051 nan 8.380 nan 0.000 0.487 337 I N 3.464 124.069 120.570 0.057 0.000 2.068 337 I HA -0.323 3.847 4.170 0.000 0.000 0.238 337 I C 2.149 178.301 176.117 0.058 0.000 1.046 337 I CA 1.285 62.609 61.300 0.040 0.000 1.306 337 I CB -0.829 37.198 38.000 0.044 0.000 1.023 337 I HN 0.623 nan 8.210 nan 0.000 0.399 338 L N -0.127 121.176 121.223 0.135 0.000 2.081 338 L HA -0.235 4.105 4.340 0.000 0.000 0.212 338 L C 2.811 179.821 176.870 0.234 0.000 1.080 338 L CA 1.216 56.182 54.840 0.211 0.000 0.754 338 L CB -0.642 41.619 42.059 0.337 0.000 0.893 338 L HN 0.262 nan 8.230 nan 0.000 0.433 339 R N 0.167 120.751 120.500 0.140 0.000 2.081 339 R HA -0.078 4.262 4.340 0.000 0.000 0.235 339 R C 2.166 178.476 176.300 0.016 0.000 1.131 339 R CA 1.361 57.437 56.100 -0.039 0.000 0.960 339 R CB -0.668 29.481 30.300 -0.252 0.000 0.856 339 R HN 0.416 nan 8.270 nan 0.000 0.436 340 I N 0.971 121.539 120.570 -0.002 0.000 2.179 340 I HA -0.250 3.920 4.170 0.000 0.000 0.242 340 I C 2.168 178.222 176.117 -0.105 0.000 1.088 340 I CA 1.378 62.649 61.300 -0.049 0.000 1.357 340 I CB -0.392 37.541 38.000 -0.111 0.000 1.051 340 I HN 0.200 nan 8.210 nan 0.000 0.409 341 E N 0.891 121.047 120.200 -0.073 0.000 2.097 341 E HA -0.307 4.043 4.350 0.000 0.000 0.196 341 E C 2.163 178.740 176.600 -0.037 0.000 1.000 341 E CA 1.432 57.785 56.400 -0.077 0.000 0.804 341 E CB -0.150 29.529 29.700 -0.035 0.000 0.740 341 E HN 0.387 nan 8.360 nan 0.000 0.454 342 K N 0.740 121.148 120.400 0.013 0.000 2.026 342 K HA -0.133 4.187 4.320 0.000 0.000 0.208 342 K C 2.175 178.785 176.600 0.017 0.000 1.048 342 K CA 1.158 57.431 56.287 -0.023 0.000 0.929 342 K CB -0.119 32.344 32.500 -0.061 0.000 0.713 342 K HN 0.086 nan 8.250 nan 0.000 0.439 343 A N 1.225 124.136 122.820 0.152 0.000 1.978 343 A HA -0.129 4.191 4.320 0.000 0.000 0.220 343 A C 2.082 179.835 177.584 0.282 0.000 1.170 343 A CA 1.297 53.524 52.037 0.318 0.000 0.636 343 A CB -0.528 18.718 19.000 0.411 0.000 0.810 343 A HN 0.335 nan 8.150 nan 0.000 0.448 344 L N -0.941 120.328 121.223 0.075 0.000 2.109 344 L HA -0.129 4.211 4.340 0.000 0.000 0.207 344 L C 2.590 179.488 176.870 0.047 0.000 1.086 344 L CA 1.719 56.562 54.840 0.005 0.000 0.760 344 L CB -0.332 41.569 42.059 -0.263 0.000 0.910 344 L HN 0.445 nan 8.230 nan 0.000 0.437 345 K N -0.039 120.369 120.400 0.014 0.000 2.148 345 K HA -0.167 4.153 4.320 0.000 0.000 0.204 345 K C 0.924 177.545 176.600 0.035 0.000 1.050 345 K CA 1.510 57.801 56.287 0.006 0.000 0.942 345 K CB 0.153 32.638 32.500 -0.025 0.000 0.724 345 K HN 0.227 nan 8.250 nan 0.000 0.446 346 D N 0.606 121.046 120.400 0.066 0.000 2.349 346 D HA 0.032 4.673 4.640 0.000 0.000 0.214 346 D C -0.446 175.947 176.300 0.155 0.000 1.063 346 D CA 0.206 54.264 54.000 0.096 0.000 0.847 346 D CB 0.395 41.254 40.800 0.099 0.000 0.933 346 D HN 0.120 nan 8.370 nan 0.000 0.513 347 K N 0.146 120.659 120.400 0.189 0.000 3.156 347 K HA -0.243 4.077 4.320 0.000 0.000 0.266 347 K C 0.910 177.638 176.600 0.214 0.000 0.966 347 K CA 0.332 56.751 56.287 0.220 0.000 0.719 347 K CB -1.260 31.327 32.500 0.144 0.000 1.333 347 K HN 0.189 nan 8.250 nan 0.000 0.468 348 A N -0.447 122.535 122.820 0.269 0.000 2.014 348 A HA -0.018 4.303 4.320 0.000 0.000 0.218 348 A C 1.154 178.867 177.584 0.215 0.000 1.163 348 A CA 1.341 53.534 52.037 0.260 0.000 0.652 348 A CB -0.215 18.921 19.000 0.227 0.000 0.808 348 A HN 0.794 nan 8.150 nan 0.000 0.449 349 C N -3.688 115.638 119.300 0.044 0.000 3.293 349 C HA 0.716 5.176 4.460 0.000 0.000 0.362 349 C C -0.319 174.184 174.990 -0.811 0.000 1.539 349 C CA -0.228 58.642 59.018 -0.247 0.000 1.201 349 C CB 1.233 28.840 27.740 -0.222 0.000 1.770 349 C HN 0.490 nan 8.230 nan 0.000 0.440 350 N N -1.016 117.098 118.700 -0.976 0.000 2.232 350 N HA 0.361 5.101 4.740 0.000 0.000 0.240 350 N C -0.781 174.124 175.510 -1.009 0.000 1.307 350 N CA 0.040 52.335 53.050 -1.257 0.000 0.859 350 N CB 0.389 38.548 38.487 -0.548 0.000 1.260 350 N HN 1.074 nan 8.380 nan 0.000 0.501 351 C N 0.424 119.181 119.300 -0.904 0.000 3.090 351 C HA 0.708 5.168 4.460 0.000 0.000 0.347 351 C C -1.806 173.091 174.990 -0.156 0.000 1.147 351 C CA -1.097 57.720 59.018 -0.336 0.000 1.305 351 C CB 0.593 28.207 27.740 -0.210 0.000 1.692 351 C HN 0.415 nan 8.230 nan 0.000 0.506 352 L N 5.113 126.388 121.223 0.087 0.000 2.296 352 L HA 0.738 5.078 4.340 0.000 0.000 0.286 352 L C -0.766 176.124 176.870 0.034 0.000 1.023 352 L CA -0.258 54.663 54.840 0.135 0.000 0.812 352 L CB 1.364 43.563 42.059 0.233 0.000 1.223 352 L HN 0.716 nan 8.230 nan 0.000 0.421 353 L N 5.750 126.972 121.223 -0.002 0.000 2.283 353 L HA 0.399 4.739 4.340 0.000 0.000 0.287 353 L C -0.792 176.076 176.870 -0.003 0.000 1.073 353 L CA -0.044 54.779 54.840 -0.028 0.000 0.822 353 L CB 0.873 42.902 42.059 -0.050 0.000 1.186 353 L HN 0.699 nan 8.230 nan 0.000 0.436 354 L N 6.237 127.462 121.223 0.004 0.000 2.268 354 L HA 0.347 4.688 4.340 0.000 0.000 0.289 354 L C -0.389 176.494 176.870 0.022 0.000 1.064 354 L CA 0.245 55.096 54.840 0.019 0.000 0.824 354 L CB -0.051 42.023 42.059 0.026 0.000 1.202 354 L HN 0.521 nan 8.230 nan 0.000 0.433 355 K N 4.461 124.874 120.400 0.021 0.000 2.347 355 K HA 0.166 4.486 4.320 0.000 0.000 0.262 355 K C 0.814 177.437 176.600 0.038 0.000 1.052 355 K CA -0.343 55.958 56.287 0.023 0.000 0.946 355 K CB 1.895 34.396 32.500 0.002 0.000 1.220 355 K HN 0.523 nan 8.250 nan 0.000 0.450 356 V N 3.283 123.236 119.914 0.065 0.000 2.324 356 V HA -0.294 3.826 4.120 0.000 0.000 0.250 356 V C 1.795 177.914 176.094 0.042 0.000 1.060 356 V CA 2.527 64.873 62.300 0.077 0.000 1.042 356 V CB -0.264 31.651 31.823 0.153 0.000 0.650 356 V HN 0.851 nan 8.190 nan 0.000 0.450 357 N N -0.274 118.443 118.700 0.028 0.000 2.494 357 N HA -0.180 4.560 4.740 0.000 0.000 0.182 357 N C 1.736 177.252 175.510 0.011 0.000 1.076 357 N CA 1.498 54.552 53.050 0.008 0.000 0.908 357 N CB -0.383 38.103 38.487 -0.002 0.000 0.967 357 N HN 0.726 nan 8.380 nan 0.000 0.449 358 Q N -0.442 119.368 119.800 0.016 0.000 2.245 358 Q HA 0.056 4.396 4.340 0.000 0.000 0.201 358 Q C 1.468 177.485 176.000 0.029 0.000 0.955 358 Q CA 0.648 56.462 55.803 0.017 0.000 0.870 358 Q CB 0.069 28.813 28.738 0.010 0.000 0.945 358 Q HN 0.353 nan 8.270 nan 0.000 0.461 359 I N -1.507 119.082 120.570 0.033 0.000 2.731 359 I HA 0.199 4.370 4.170 0.000 0.000 0.260 359 I C 1.259 177.402 176.117 0.042 0.000 1.138 359 I CA 1.726 63.052 61.300 0.044 0.000 1.461 359 I CB 0.643 38.671 38.000 0.046 0.000 1.128 359 I HN 0.313 nan 8.210 nan 0.000 0.438 360 G N -0.000 108.815 108.800 0.025 0.000 2.284 360 G HA2 -0.145 3.815 3.960 0.000 0.000 0.201 360 G HA3 -0.145 3.815 3.960 0.000 0.000 0.201 360 G C 0.374 175.270 174.900 -0.006 0.000 0.998 360 G CA 0.299 45.406 45.100 0.012 0.000 0.651 360 G HN 0.929 nan 8.290 nan 0.000 0.489 361 S N -1.670 114.030 115.700 0.001 0.000 2.615 361 S HA 0.692 5.162 4.470 0.000 0.000 0.269 361 S C 0.735 175.342 174.600 0.011 0.000 1.161 361 S CA 0.119 58.312 58.200 -0.011 0.000 0.817 361 S CB 1.724 64.915 63.200 -0.015 0.000 1.131 361 S HN 0.830 nan 8.310 nan 0.000 0.467 362 V N 1.222 121.144 119.914 0.012 0.000 2.323 362 V HA -0.100 4.020 4.120 0.000 0.000 0.244 362 V C 2.720 178.843 176.094 0.049 0.000 1.041 362 V CA 2.472 64.812 62.300 0.066 0.000 1.025 362 V CB -1.494 30.385 31.823 0.093 0.000 0.656 362 V HN 1.021 nan 8.190 nan 0.000 0.451 363 T N -0.002 114.564 114.554 0.022 0.000 2.665 363 T HA -0.253 4.097 4.350 0.000 0.000 0.268 363 T C 1.807 176.516 174.700 0.013 0.000 1.035 363 T CA 1.996 64.101 62.100 0.008 0.000 1.151 363 T CB -0.288 68.577 68.868 -0.006 0.000 0.862 363 T HN 0.595 nan 8.240 nan 0.000 0.438 364 E N 0.766 120.977 120.200 0.019 0.000 2.150 364 E HA 0.001 4.351 4.350 0.000 0.000 0.193 364 E C 2.544 179.164 176.600 0.034 0.000 0.985 364 E CA 0.810 57.228 56.400 0.029 0.000 0.814 364 E CB -0.188 29.535 29.700 0.038 0.000 0.752 364 E HN 0.487 nan 8.360 nan 0.000 0.466 365 A N 1.238 124.083 122.820 0.041 0.000 1.898 365 A HA -0.159 4.161 4.320 0.000 0.000 0.216 365 A C 2.163 179.770 177.584 0.038 0.000 1.181 365 A CA 0.998 53.064 52.037 0.050 0.000 0.620 365 A CB -0.528 18.519 19.000 0.078 0.000 0.819 365 A HN 0.129 nan 8.150 nan 0.000 0.442 366 I N -0.408 120.181 120.570 0.032 0.000 2.226 366 I HA -0.259 3.911 4.170 0.000 0.000 0.245 366 I C 2.445 178.565 176.117 0.005 0.000 1.100 366 I CA 1.594 62.902 61.300 0.014 0.000 1.374 366 I CB -0.462 37.538 38.000 0.001 0.000 1.057 366 I HN 0.436 nan 8.210 nan 0.000 0.413 367 E N 0.921 121.125 120.200 0.006 0.000 2.106 367 E HA -0.176 4.174 4.350 0.000 0.000 0.192 367 E C 2.332 178.930 176.600 -0.002 0.000 0.984 367 E CA 1.190 57.590 56.400 -0.000 0.000 0.806 367 E CB -0.141 29.562 29.700 0.005 0.000 0.750 367 E HN 0.513 nan 8.360 nan 0.000 0.458 368 A N 0.748 123.573 122.820 0.008 0.000 1.929 368 A HA -0.176 4.144 4.320 0.000 0.000 0.216 368 A C 2.354 179.942 177.584 0.005 0.000 1.176 368 A CA 1.118 53.158 52.037 0.006 0.000 0.628 368 A CB -0.941 18.071 19.000 0.021 0.000 0.816 368 A HN 0.467 nan 8.150 nan 0.000 0.444 369 C N -0.353 118.955 119.300 0.014 0.000 2.432 369 C HA -0.020 4.441 4.460 0.000 0.000 0.277 369 C C 2.608 177.603 174.990 0.008 0.000 1.249 369 C CA 1.164 60.194 59.018 0.020 0.000 1.725 369 C CB -1.526 26.225 27.740 0.017 0.000 2.028 369 C HN 0.582 nan 8.230 nan 0.000 0.477 370 L N 0.454 121.674 121.223 -0.006 0.000 2.046 370 L HA -0.113 4.227 4.340 0.000 0.000 0.208 370 L C 2.572 179.423 176.870 -0.032 0.000 1.077 370 L CA 1.155 55.986 54.840 -0.015 0.000 0.747 370 L CB -0.862 41.185 42.059 -0.020 0.000 0.896 370 L HN 0.388 nan 8.230 nan 0.000 0.432 371 L N 0.343 121.536 121.223 -0.049 0.000 2.012 371 L HA -0.188 4.152 4.340 0.000 0.000 0.210 371 L C 2.620 179.402 176.870 -0.147 0.000 1.073 371 L CA 2.143 56.925 54.840 -0.096 0.000 0.748 371 L CB -0.753 41.243 42.059 -0.105 0.000 0.891 371 L HN 0.154 nan 8.230 nan 0.000 0.431 372 A N -1.202 121.553 122.820 -0.108 0.000 1.855 372 A HA -0.238 4.082 4.320 0.000 0.000 0.215 372 A C 2.178 179.777 177.584 0.026 0.000 1.191 372 A CA 1.717 53.706 52.037 -0.081 0.000 0.613 372 A CB -0.639 18.439 19.000 0.131 0.000 0.829 372 A HN 0.638 nan 8.150 nan 0.000 0.442 373 Q N -0.267 119.562 119.800 0.049 0.000 2.061 373 Q HA -0.193 4.147 4.340 0.000 0.000 0.204 373 Q C 1.925 177.958 176.000 0.055 0.000 0.984 373 Q CA 1.852 57.698 55.803 0.072 0.000 0.846 373 Q CB -0.237 28.523 28.738 0.038 0.000 0.902 373 Q HN 0.628 nan 8.270 nan 0.000 0.421 374 K N -0.003 120.400 120.400 0.004 0.000 2.442 374 K HA -0.007 4.313 4.320 0.000 0.000 0.198 374 K C 1.225 177.810 176.600 -0.025 0.000 1.042 374 K CA 0.749 57.032 56.287 -0.007 0.000 0.958 374 K CB 0.252 32.734 32.500 -0.029 0.000 0.766 374 K HN -0.048 nan 8.250 nan 0.000 0.474 375 S N -0.307 115.357 115.700 -0.060 0.000 2.575 375 S HA 0.175 4.645 4.470 0.000 0.000 0.237 375 S C 0.741 175.347 174.600 0.009 0.000 0.975 375 S CA 0.212 58.349 58.200 -0.105 0.000 0.960 375 S CB 1.131 64.146 63.200 -0.309 0.000 0.822 375 S HN 0.532 nan 8.310 nan 0.000 0.472 376 G N 0.960 109.819 108.800 0.099 0.000 2.147 376 G HA2 -0.235 3.725 3.960 0.000 0.000 0.244 376 G HA3 -0.235 3.725 3.960 0.000 0.000 0.244 376 G C -0.330 174.764 174.900 0.324 0.000 1.005 376 G CA -0.249 44.945 45.100 0.158 0.000 0.713 376 G HN 0.406 nan 8.290 nan 0.000 0.515 377 W N 0.071 121.375 121.300 0.007 0.000 2.578 377 W HA 0.694 5.354 4.660 0.000 0.000 0.346 377 W C 0.796 177.320 176.519 0.008 0.000 1.075 377 W CA -0.380 56.963 57.345 -0.003 0.000 1.233 377 W CB 1.315 30.771 29.460 -0.007 0.000 1.358 377 W HN 0.450 nan 8.180 nan 0.000 0.574 378 G N 0.504 109.394 108.800 0.151 0.000 2.504 378 G HA2 0.557 4.517 3.960 0.000 0.000 0.288 378 G HA3 0.557 4.517 3.960 0.000 0.000 0.288 378 G C -1.587 173.372 174.900 0.098 0.000 1.182 378 G CA -0.509 44.637 45.100 0.077 0.000 0.894 378 G HN 0.273 nan 8.290 nan 0.000 0.521 379 V N 0.380 120.334 119.914 0.067 0.000 2.623 379 V HA 0.425 4.545 4.120 0.000 0.000 0.304 379 V C -0.406 175.698 176.094 0.017 0.000 1.054 379 V CA -0.669 61.664 62.300 0.054 0.000 0.882 379 V CB 1.629 33.487 31.823 0.058 0.000 1.002 379 V HN 0.845 nan 8.190 nan 0.000 0.424 380 Q N 3.635 123.424 119.800 -0.019 0.000 2.327 380 Q HA 0.600 4.940 4.340 0.000 0.000 0.270 380 Q C -1.350 174.622 176.000 -0.047 0.000 1.022 380 Q CA -0.491 55.273 55.803 -0.064 0.000 0.773 380 Q CB 2.069 30.701 28.738 -0.177 0.000 1.251 380 Q HN 0.608 nan 8.270 nan 0.000 0.457 381 V N 3.107 123.003 119.914 -0.031 0.000 2.572 381 V HA 0.214 4.334 4.120 0.000 0.000 0.291 381 V C 0.183 176.272 176.094 -0.008 0.000 1.039 381 V CA 0.143 62.434 62.300 -0.016 0.000 1.055 381 V CB 1.160 32.969 31.823 -0.024 0.000 0.969 381 V HN 0.770 nan 8.190 nan 0.000 0.482 382 S N 3.422 119.136 115.700 0.022 0.000 2.566 382 S HA 0.598 5.068 4.470 0.000 0.000 0.298 382 S C -0.526 174.148 174.600 0.122 0.000 1.083 382 S CA -0.846 57.402 58.200 0.080 0.000 0.978 382 S CB 1.034 64.259 63.200 0.042 0.000 1.073 382 S HN 0.978 nan 8.310 nan 0.000 0.491 383 H N 1.957 121.004 119.070 -0.037 0.000 2.523 383 H HA 0.672 5.228 4.556 0.000 0.000 0.345 383 H C -0.501 174.816 175.328 -0.018 0.000 1.261 383 H CA -0.850 55.180 56.048 -0.030 0.000 1.343 383 H CB 0.297 30.029 29.762 -0.050 0.000 1.650 383 H HN 0.432 nan 8.280 nan 0.000 0.591 384 R N -0.144 120.229 120.500 -0.211 0.000 2.856 384 R HA 0.281 4.621 4.340 0.000 0.000 0.258 384 R C 1.220 177.335 176.300 -0.308 0.000 1.066 384 R CA -0.907 55.036 56.100 -0.261 0.000 1.045 384 R CB 0.921 31.162 30.300 -0.098 0.000 1.178 384 R HN 0.751 nan 8.270 nan 0.000 0.499 385 S N 0.120 115.688 115.700 -0.219 0.000 2.382 385 S HA -0.074 4.396 4.470 0.000 0.000 0.228 385 S C 1.073 175.634 174.600 -0.065 0.000 1.027 385 S CA 1.580 59.692 58.200 -0.147 0.000 0.991 385 S CB -0.085 63.059 63.200 -0.094 0.000 0.823 385 S HN 0.722 nan 8.310 nan 0.000 0.469 386 G N 2.289 111.061 108.800 -0.046 0.000 2.504 386 G HA2 0.489 4.449 3.960 0.000 0.000 0.326 386 G HA3 0.489 4.449 3.960 0.000 0.000 0.326 386 G C -0.431 174.464 174.900 -0.009 0.000 1.073 386 G CA -0.400 44.689 45.100 -0.018 0.000 1.030 386 G HN 0.042 nan 8.290 nan 0.000 0.448 387 E N 0.591 120.798 120.200 0.012 0.000 2.281 387 E HA 0.632 4.982 4.350 0.000 0.000 0.257 387 E C 0.393 177.004 176.600 0.018 0.000 0.971 387 E CA -0.425 55.991 56.400 0.026 0.000 0.839 387 E CB 2.114 31.850 29.700 0.060 0.000 1.238 387 E HN 0.561 nan 8.360 nan 0.000 0.412 388 T N -2.388 112.178 114.554 0.021 0.000 2.773 388 T HA 0.345 4.696 4.350 0.000 0.000 0.278 388 T C 0.470 175.183 174.700 0.022 0.000 1.011 388 T CA -0.628 61.481 62.100 0.016 0.000 1.014 388 T CB 0.659 69.534 68.868 0.010 0.000 1.293 388 T HN 0.133 nan 8.240 nan 0.000 0.554 389 E N 0.357 120.570 120.200 0.021 0.000 2.478 389 E HA 0.081 4.431 4.350 0.000 0.000 0.198 389 E C 0.362 176.981 176.600 0.032 0.000 1.046 389 E CA 0.164 56.578 56.400 0.024 0.000 0.870 389 E CB -0.193 29.520 29.700 0.023 0.000 0.818 389 E HN 0.576 nan 8.360 nan 0.000 0.527 390 D N 0.057 120.481 120.400 0.040 0.000 2.458 390 D HA -0.038 4.602 4.640 0.000 0.000 0.243 390 D C 0.543 176.888 176.300 0.075 0.000 1.146 390 D CA 0.293 54.332 54.000 0.065 0.000 0.877 390 D CB 1.135 41.975 40.800 0.068 0.000 1.176 390 D HN -0.005 nan 8.370 nan 0.000 0.461 391 S N 3.387 119.142 115.700 0.091 0.000 2.556 391 S HA -0.044 4.426 4.470 0.000 0.000 0.216 391 S C 1.642 176.294 174.600 0.087 0.000 0.970 391 S CA -0.449 57.789 58.200 0.063 0.000 0.912 391 S CB -0.409 62.822 63.200 0.051 0.000 0.790 391 S HN 0.532 nan 8.310 nan 0.000 0.504 392 F N 3.727 123.685 119.950 0.014 0.000 2.063 392 F HA -0.284 4.243 4.527 0.000 0.000 0.296 392 F C 1.683 177.493 175.800 0.017 0.000 1.093 392 F CA 2.430 60.444 58.000 0.023 0.000 1.229 392 F CB -0.555 38.459 39.000 0.024 0.000 0.971 392 F HN 0.460 nan 8.300 nan 0.000 0.491 393 I N -1.286 119.260 120.570 -0.040 0.000 2.700 393 I HA -0.080 4.090 4.170 0.000 0.000 0.261 393 I C 2.200 178.196 176.117 -0.201 0.000 1.219 393 I CA 1.269 62.475 61.300 -0.157 0.000 1.463 393 I CB -1.214 36.790 38.000 0.006 0.000 1.092 393 I HN 0.182 nan 8.210 nan 0.000 0.452 394 A N 1.882 124.603 122.820 -0.164 0.000 1.898 394 A HA -0.183 4.137 4.320 0.000 0.000 0.216 394 A C 1.737 179.239 177.584 -0.137 0.000 1.181 394 A CA 2.105 54.061 52.037 -0.135 0.000 0.620 394 A CB -0.709 18.233 19.000 -0.097 0.000 0.819 394 A HN 0.497 nan 8.150 nan 0.000 0.442 395 D N -0.741 119.554 120.400 -0.175 0.000 2.234 395 D HA -0.039 4.601 4.640 0.000 0.000 0.205 395 D C 1.692 177.873 176.300 -0.199 0.000 0.962 395 D CA 0.618 54.549 54.000 -0.116 0.000 0.855 395 D CB -0.129 40.633 40.800 -0.062 0.000 0.951 395 D HN 0.337 nan 8.370 nan 0.000 0.500 396 L N 0.339 121.322 121.223 -0.401 0.000 2.056 396 L HA -0.048 4.292 4.340 0.000 0.000 0.207 396 L C 2.102 178.881 176.870 -0.151 0.000 1.078 396 L CA 1.209 55.849 54.840 -0.333 0.000 0.749 396 L CB -0.547 41.253 42.059 -0.431 0.000 0.901 396 L HN -0.003 nan 8.230 nan 0.000 0.433 397 V N -1.259 118.578 119.914 -0.128 0.000 2.490 397 V HA -0.214 3.906 4.120 0.000 0.000 0.250 397 V C 2.306 178.368 176.094 -0.053 0.000 1.061 397 V CA 1.908 64.165 62.300 -0.072 0.000 1.064 397 V CB 0.024 31.809 31.823 -0.062 0.000 0.670 397 V HN 0.336 nan 8.190 nan 0.000 0.461 398 V N 0.495 120.375 119.914 -0.057 0.000 2.346 398 V HA 0.003 4.124 4.120 0.000 0.000 0.244 398 V C 2.716 178.807 176.094 -0.005 0.000 1.037 398 V CA 1.809 64.087 62.300 -0.037 0.000 1.029 398 V CB -1.259 30.529 31.823 -0.060 0.000 0.663 398 V HN 0.595 nan 8.190 nan 0.000 0.454 399 G N -0.014 108.789 108.800 0.004 0.000 2.418 399 G HA2 -0.193 3.767 3.960 0.000 0.000 0.217 399 G HA3 -0.193 3.767 3.960 0.000 0.000 0.217 399 G C 1.515 176.405 174.900 -0.016 0.000 1.158 399 G CA 0.780 45.886 45.100 0.010 0.000 0.771 399 G HN 0.478 nan 8.290 nan 0.000 0.545 400 L N -1.018 120.187 121.223 -0.030 0.000 2.492 400 L HA 0.228 4.568 4.340 0.000 0.000 0.223 400 L C 1.578 178.434 176.870 -0.024 0.000 1.132 400 L CA 0.154 54.978 54.840 -0.026 0.000 0.850 400 L CB 0.012 42.058 42.059 -0.022 0.000 0.966 400 L HN 0.255 nan 8.230 nan 0.000 0.454 401 R N -0.862 119.624 120.500 -0.025 0.000 3.261 401 R HA -0.216 4.125 4.340 0.000 0.000 0.257 401 R C 0.935 177.216 176.300 -0.031 0.000 1.014 401 R CA 0.240 56.322 56.100 -0.030 0.000 0.681 401 R CB -1.807 28.473 30.300 -0.033 0.000 1.155 401 R HN 0.405 nan 8.270 nan 0.000 0.424 402 C N -1.377 117.911 119.300 -0.021 0.000 2.486 402 C HA 0.181 4.642 4.460 0.000 0.000 0.279 402 C C 2.131 177.125 174.990 0.008 0.000 1.302 402 C CA 0.852 59.867 59.018 -0.004 0.000 1.720 402 C CB -0.435 27.306 27.740 0.002 0.000 2.030 402 C HN 0.995 nan 8.230 nan 0.000 0.490 403 G N 0.564 109.365 108.800 0.001 0.000 2.175 403 G HA2 -0.193 3.768 3.960 0.000 0.000 0.244 403 G HA3 -0.193 3.768 3.960 0.000 0.000 0.244 403 G C -0.106 174.839 174.900 0.076 0.000 0.982 403 G CA 0.464 45.571 45.100 0.011 0.000 0.641 403 G HN 0.767 nan 8.290 nan 0.000 0.527 404 Q N -0.999 118.855 119.800 0.090 0.000 2.353 404 Q HA 0.810 5.150 4.340 0.000 0.000 0.275 404 Q C -1.141 174.895 176.000 0.060 0.000 1.029 404 Q CA -1.137 54.754 55.803 0.146 0.000 0.848 404 Q CB 2.576 31.469 28.738 0.258 0.000 1.390 404 Q HN 0.797 nan 8.270 nan 0.000 0.401 405 I N 1.393 122.019 120.570 0.094 0.000 2.722 405 I HA 0.455 4.626 4.170 0.000 0.000 0.292 405 I C -2.060 174.080 176.117 0.038 0.000 1.267 405 I CA -0.688 60.622 61.300 0.016 0.000 1.036 405 I CB 2.348 40.337 38.000 -0.019 0.000 1.281 405 I HN 0.833 nan 8.210 nan 0.000 0.423 406 K N 4.450 124.833 120.400 -0.028 0.000 2.450 406 K HA 0.509 4.829 4.320 0.000 0.000 0.257 406 K C -1.008 175.480 176.600 -0.187 0.000 0.953 406 K CA -0.541 55.728 56.287 -0.030 0.000 0.844 406 K CB 1.843 34.351 32.500 0.013 0.000 1.103 406 K HN 0.376 nan 8.250 nan 0.000 0.429 407 S N 2.950 118.417 115.700 -0.389 0.000 2.740 407 S HA 0.400 4.870 4.470 0.000 0.000 0.244 407 S C 0.271 174.392 174.600 -0.799 0.000 1.101 407 S CA 0.267 57.985 58.200 -0.803 0.000 1.123 407 S CB -0.470 62.299 63.200 -0.719 0.000 1.012 407 S HN 1.253 nan 8.310 nan 0.000 0.491 408 G N 1.385 109.687 108.800 -0.830 0.000 2.725 408 G HA2 -0.174 3.786 3.960 0.000 0.000 0.220 408 G HA3 -0.174 3.786 3.960 0.000 0.000 0.220 408 G C -0.224 174.745 174.900 0.115 0.000 1.357 408 G CA -0.406 44.581 45.100 -0.188 0.000 0.866 408 G HN 0.728 nan 8.290 nan 0.000 0.548 409 S N 1.569 117.308 115.700 0.066 0.000 2.608 409 S HA 0.550 5.020 4.470 0.000 0.000 0.261 409 S C -1.728 172.809 174.600 -0.105 0.000 1.314 409 S CA -0.056 58.120 58.200 -0.040 0.000 0.992 409 S CB 1.359 64.394 63.200 -0.276 0.000 0.935 409 S HN 0.752 nan 8.310 nan 0.000 0.564 410 P HA 0.305 nan 4.420 nan 0.000 0.218 410 P C -0.832 176.184 177.300 -0.473 0.000 1.793 410 P CA 0.079 62.912 63.100 -0.445 0.000 0.941 410 P CB -0.690 30.585 31.700 -0.708 0.000 1.919 411 C N 2.023 121.132 119.300 -0.318 0.000 3.090 411 C HA 0.599 5.059 4.460 0.000 0.000 0.347 411 C C -1.092 173.855 174.990 -0.073 0.000 1.147 411 C CA -0.239 58.654 59.018 -0.208 0.000 1.305 411 C CB 0.560 28.125 27.740 -0.291 0.000 1.692 411 C HN 0.581 nan 8.230 nan 0.000 0.506 412 R N 3.947 124.438 120.500 -0.016 0.000 1.063 412 R HA -0.092 4.249 4.340 0.000 0.000 0.428 412 R C 0.677 176.991 176.300 0.023 0.000 1.336 412 R CA 0.583 56.690 56.100 0.011 0.000 0.920 412 R CB -1.386 28.919 30.300 0.009 0.000 2.969 412 R HN 0.893 nan 8.270 nan 0.000 0.513 413 S N 1.645 117.362 115.700 0.028 0.000 2.442 413 S HA -0.168 4.302 4.470 0.000 0.000 0.236 413 S C 1.690 176.305 174.600 0.025 0.000 1.007 413 S CA 1.454 59.673 58.200 0.032 0.000 0.965 413 S CB -0.063 63.155 63.200 0.031 0.000 0.773 413 S HN 0.724 nan 8.310 nan 0.000 0.504 414 E N 1.355 121.569 120.200 0.023 0.000 2.347 414 E HA -0.084 4.266 4.350 0.000 0.000 0.196 414 E C 1.519 178.119 176.600 -0.001 0.000 1.008 414 E CA 0.774 57.185 56.400 0.018 0.000 0.852 414 E CB -0.101 29.615 29.700 0.028 0.000 0.783 414 E HN 0.262 nan 8.360 nan 0.000 0.505 415 R N 0.292 120.795 120.500 0.004 0.000 2.087 415 R HA 0.323 4.663 4.340 0.000 0.000 0.216 415 R C 2.518 178.812 176.300 -0.010 0.000 1.114 415 R CA 0.569 56.653 56.100 -0.027 0.000 1.002 415 R CB -0.519 29.808 30.300 0.045 0.000 0.903 415 R HN 0.143 nan 8.270 nan 0.000 0.445 416 L N 0.833 122.113 121.223 0.095 0.000 2.291 416 L HA -0.124 4.216 4.340 0.000 0.000 0.214 416 L C 2.150 179.065 176.870 0.075 0.000 1.120 416 L CA 0.848 55.788 54.840 0.167 0.000 0.799 416 L CB -0.533 41.599 42.059 0.122 0.000 0.925 416 L HN 0.382 nan 8.230 nan 0.000 0.446 417 C N -1.457 117.852 119.300 0.014 0.000 2.432 417 C HA -0.049 4.411 4.460 0.000 0.000 0.282 417 C C 2.517 177.486 174.990 -0.035 0.000 1.388 417 C CA 0.014 59.035 59.018 0.004 0.000 1.777 417 C CB -0.663 27.082 27.740 0.009 0.000 1.882 417 C HN 0.314 nan 8.230 nan 0.000 0.520 418 K N 0.557 120.875 120.400 -0.137 0.000 2.044 418 K HA 0.102 4.422 4.320 0.000 0.000 0.204 418 K C 1.721 178.198 176.600 -0.205 0.000 1.049 418 K CA 1.457 57.603 56.287 -0.235 0.000 0.945 418 K CB -0.698 31.542 32.500 -0.433 0.000 0.724 418 K HN 0.624 nan 8.250 nan 0.000 0.440 419 Y N 1.498 121.799 120.300 0.002 0.000 2.200 419 Y HA -0.111 4.439 4.550 0.000 0.000 0.290 419 Y C 1.835 177.743 175.900 0.014 0.000 1.137 419 Y CA 0.925 59.036 58.100 0.019 0.000 1.163 419 Y CB -0.614 37.891 38.460 0.075 0.000 0.988 419 Y HN 0.097 nan 8.280 nan 0.000 0.518 420 N N 0.124 118.915 118.700 0.151 0.000 2.149 420 N HA -0.197 4.543 4.740 0.000 0.000 0.188 420 N C 1.878 177.419 175.510 0.052 0.000 1.019 420 N CA 1.409 54.511 53.050 0.087 0.000 0.857 420 N CB -0.481 38.047 38.487 0.067 0.000 0.997 420 N HN 0.365 nan 8.380 nan 0.000 0.426 421 Q N 0.983 120.803 119.800 0.032 0.000 2.084 421 Q HA 0.055 4.395 4.340 0.000 0.000 0.202 421 Q C 2.052 178.051 176.000 -0.001 0.000 0.978 421 Q CA 1.043 56.856 55.803 0.017 0.000 0.844 421 Q CB -0.369 28.373 28.738 0.005 0.000 0.898 421 Q HN 0.368 nan 8.270 nan 0.000 0.426 422 L N -0.558 120.667 121.223 0.003 0.000 2.079 422 L HA -0.218 4.122 4.340 0.000 0.000 0.210 422 L C 2.479 179.342 176.870 -0.013 0.000 1.081 422 L CA 1.388 56.224 54.840 -0.008 0.000 0.752 422 L CB -0.455 41.631 42.059 0.045 0.000 0.896 422 L HN 0.369 nan 8.230 nan 0.000 0.433 423 M N -1.089 118.521 119.600 0.017 0.000 2.175 423 M HA -0.154 4.326 4.480 0.000 0.000 0.264 423 M C 2.415 178.708 176.300 -0.013 0.000 1.063 423 M CA 1.543 56.845 55.300 0.002 0.000 1.119 423 M CB -0.352 32.259 32.600 0.019 0.000 1.377 423 M HN 0.159 nan 8.290 nan 0.000 0.415 424 R N 0.490 120.988 120.500 -0.004 0.000 2.075 424 R HA -0.033 4.307 4.340 0.000 0.000 0.232 424 R C 2.076 178.358 176.300 -0.029 0.000 1.126 424 R CA 1.215 57.316 56.100 0.002 0.000 0.963 424 R CB -0.459 29.858 30.300 0.029 0.000 0.858 424 R HN 0.379 nan 8.270 nan 0.000 0.435 425 I N 0.710 121.224 120.570 -0.094 0.000 2.226 425 I HA -0.253 3.918 4.170 0.000 0.000 0.245 425 I C 2.566 178.530 176.117 -0.254 0.000 1.100 425 I CA 1.312 62.440 61.300 -0.287 0.000 1.374 425 I CB -0.306 37.419 38.000 -0.458 0.000 1.057 425 I HN 0.267 nan 8.210 nan 0.000 0.413 426 E N 0.975 121.087 120.200 -0.148 0.000 2.077 426 E HA -0.287 4.063 4.350 0.000 0.000 0.193 426 E C 2.122 178.685 176.600 -0.061 0.000 0.989 426 E CA 1.318 57.659 56.400 -0.097 0.000 0.800 426 E CB 0.039 29.704 29.700 -0.058 0.000 0.746 426 E HN 0.436 nan 8.360 nan 0.000 0.452 427 E N -0.133 120.041 120.200 -0.042 0.000 2.051 427 E HA -0.170 4.180 4.350 0.000 0.000 0.192 427 E C 2.086 178.685 176.600 -0.001 0.000 0.991 427 E CA 1.468 57.859 56.400 -0.015 0.000 0.799 427 E CB 0.030 29.728 29.700 -0.003 0.000 0.748 427 E HN 0.111 nan 8.360 nan 0.000 0.449 428 S N 0.845 116.548 115.700 0.005 0.000 2.356 428 S HA -0.139 4.331 4.470 0.000 0.000 0.223 428 S C 2.002 176.635 174.600 0.055 0.000 1.032 428 S CA 1.063 59.295 58.200 0.053 0.000 1.005 428 S CB -0.271 63.005 63.200 0.127 0.000 0.867 428 S HN 0.280 nan 8.310 nan 0.000 0.449 429 L N 0.954 122.183 121.223 0.011 0.000 2.201 429 L HA 0.006 4.346 4.340 0.000 0.000 0.212 429 L C 2.038 178.918 176.870 0.017 0.000 1.105 429 L CA 0.572 55.425 54.840 0.022 0.000 0.775 429 L CB -1.404 40.631 42.059 -0.041 0.000 0.913 429 L HN 0.554 nan 8.230 nan 0.000 0.440 430 G N 0.336 109.137 108.800 0.003 0.000 2.634 430 G HA2 -0.476 3.484 3.960 0.000 0.000 0.318 430 G HA3 -0.476 3.484 3.960 0.000 0.000 0.318 430 G C 0.916 175.819 174.900 0.004 0.000 1.207 430 G CA 0.650 45.753 45.100 0.005 0.000 0.987 430 G HN 0.446 nan 8.290 nan 0.000 0.547 431 A N -0.225 122.601 122.820 0.011 0.000 2.238 431 A HA 0.360 4.680 4.320 0.000 0.000 0.208 431 A C 1.556 179.148 177.584 0.014 0.000 1.177 431 A CA 1.814 53.858 52.037 0.011 0.000 0.804 431 A CB -0.119 18.888 19.000 0.013 0.000 0.823 431 A HN 0.664 nan 8.150 nan 0.000 0.482 432 D N 0.348 120.758 120.400 0.017 0.000 2.676 432 D HA 0.184 4.824 4.640 0.000 0.000 0.239 432 D C -0.056 176.253 176.300 0.015 0.000 1.213 432 D CA 0.253 54.267 54.000 0.022 0.000 0.835 432 D CB -0.646 40.175 40.800 0.036 0.000 1.009 432 D HN 0.507 nan 8.370 nan 0.000 0.479 433 C N -2.146 117.159 119.300 0.008 0.000 3.311 433 C HA 0.861 5.321 4.460 0.000 0.000 0.325 433 C C -0.715 174.285 174.990 0.017 0.000 1.352 433 C CA -0.873 58.147 59.018 0.003 0.000 1.308 433 C CB 1.102 28.830 27.740 -0.020 0.000 1.619 433 C HN -0.060 nan 8.230 nan 0.000 0.469 434 V N 0.541 120.471 119.914 0.027 0.000 3.130 434 V HA 0.551 4.671 4.120 0.000 0.000 0.310 434 V C -1.406 174.746 176.094 0.096 0.000 1.158 434 V CA -0.518 61.814 62.300 0.053 0.000 1.029 434 V CB 2.142 33.984 31.823 0.033 0.000 1.057 434 V HN 0.960 nan 8.190 nan 0.000 0.436 435 Y N 1.449 121.736 120.300 -0.021 0.000 2.335 435 Y HA 0.607 5.157 4.550 0.000 0.000 0.339 435 Y C 1.073 176.973 175.900 0.000 0.000 0.987 435 Y CA -0.069 58.017 58.100 -0.023 0.000 1.140 435 Y CB 1.590 40.024 38.460 -0.043 0.000 1.173 435 Y HN 0.785 nan 8.280 nan 0.000 0.486 436 A N 5.110 127.675 122.820 -0.425 0.000 1.958 436 A HA -0.044 4.276 4.320 0.000 0.000 0.221 436 A C 2.047 179.477 177.584 -0.256 0.000 1.178 436 A CA 1.964 53.823 52.037 -0.296 0.000 0.642 436 A CB -1.643 17.219 19.000 -0.230 0.000 0.816 436 A HN 1.592 nan 8.150 nan 0.000 0.453 437 G N -0.749 107.716 108.800 -0.559 0.000 2.684 437 G HA2 -0.431 3.529 3.960 0.000 0.000 0.332 437 G HA3 -0.431 3.529 3.960 0.000 0.000 0.332 437 G C 0.814 175.763 174.900 0.083 0.000 1.306 437 G CA 0.741 45.771 45.100 -0.117 0.000 1.002 437 G HN 0.436 nan 8.290 nan 0.000 0.545 438 E N 0.863 121.138 120.200 0.125 0.000 2.130 438 E HA -0.125 4.225 4.350 0.000 0.000 0.196 438 E C 2.667 179.347 176.600 0.134 0.000 0.998 438 E CA 1.779 58.276 56.400 0.163 0.000 0.806 438 E CB -0.564 29.197 29.700 0.101 0.000 0.738 438 E HN 0.786 nan 8.360 nan 0.000 0.459 439 S N 0.772 116.503 115.700 0.051 0.000 2.582 439 S HA 0.068 4.538 4.470 0.000 0.000 0.249 439 S C 1.272 175.820 174.600 -0.086 0.000 1.072 439 S CA -0.566 57.605 58.200 -0.048 0.000 1.115 439 S CB -1.183 62.005 63.200 -0.020 0.000 0.790 439 S HN 0.269 nan 8.310 nan 0.000 0.459 440 F N 1.782 121.706 119.950 -0.043 0.000 2.250 440 F HA 0.030 4.557 4.527 0.000 0.000 0.301 440 F C 2.069 177.868 175.800 -0.000 0.000 1.077 440 F CA 0.443 58.414 58.000 -0.048 0.000 1.348 440 F CB -0.591 38.398 39.000 -0.019 0.000 1.040 440 F HN 0.181 nan 8.300 nan 0.000 0.509 441 R N -0.553 119.517 120.500 -0.718 0.000 2.119 441 R HA -0.017 4.323 4.340 0.000 0.000 0.222 441 R C 0.345 176.593 176.300 -0.086 0.000 1.088 441 R CA 1.227 57.083 56.100 -0.408 0.000 0.984 441 R CB -0.571 29.423 30.300 -0.511 0.000 0.884 441 R HN 0.444 nan 8.270 nan 0.000 0.447 442 H N 0.710 119.669 119.070 -0.185 0.000 2.699 442 H HA 0.271 4.827 4.556 0.000 0.000 0.256 442 H C -2.697 172.586 175.328 -0.075 0.000 1.376 442 H CA -1.961 54.030 56.048 -0.094 0.000 1.549 442 H CB 1.255 30.967 29.762 -0.083 0.000 1.686 442 H HN -0.120 nan 8.280 nan 0.000 0.550 443 P HA -0.039 nan 4.420 nan 0.000 0.263 443 P C -0.120 177.074 177.300 -0.176 0.000 1.175 443 P CA 0.381 63.390 63.100 -0.152 0.000 0.761 443 P CB 1.020 32.643 31.700 -0.129 0.000 0.794 444 K N 2.514 122.864 120.400 -0.084 0.000 2.276 444 K HA 0.304 4.624 4.320 0.000 0.000 0.259 444 K C 0.569 177.133 176.600 -0.060 0.000 1.001 444 K CA -0.102 56.155 56.287 -0.051 0.000 0.927 444 K CB 0.710 33.203 32.500 -0.012 0.000 0.969 444 K HN 0.421 nan 8.250 nan 0.000 0.490 445 R N -0.241 120.234 120.500 -0.041 0.000 3.018 445 R HA 0.355 4.695 4.340 0.000 0.000 0.243 445 R C -0.561 175.731 176.300 -0.015 0.000 1.315 445 R CA -0.568 55.511 56.100 -0.036 0.000 1.039 445 R CB 1.786 32.059 30.300 -0.046 0.000 1.315 445 R HN 0.638 nan 8.270 nan 0.000 0.492 446 S N 0.000 115.693 115.700 -0.011 0.000 2.498 446 S HA 0.000 4.470 4.470 0.000 0.000 0.327 446 S CA 0.000 58.199 58.200 -0.002 0.000 1.107 446 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 446 S HN 0.000 nan 8.310 nan 0.000 0.517