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 3cw2_1_G DATA FIRST_RESID 1 DATA SEQUENCE MIYSRSKLPS EGEILIATVK QVFDYGSYVS LDEYGGLQAF LPWSEVSSKW DATA SEQUENCE VKNIRDVLKE NRKVIVKVIR VDRRKGTVDV SLKKVTDDER RKKNLQWKKI DATA SEQUENCE QRLDKILELV SQKLKLSEKD AWEQVAWKLE AKYGDPITAI EKAVKEGEKI DATA SEQUENCE LIDAGVPEIW VKPLLEEASK HAEERKVKMS GLITVRTNEP LGVEKIKEVI DATA SEQUENCE SKALENIEQD YESLLNIKIY TIGAPRYRVD VVGTNPKEAS EALNQIISNL DATA SEQUENCE IKIGKEENVD ISVVKK 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 0.000 176.077 176.300 -0.372 0.000 1.140 1 M CA 0.000 55.231 55.300 -0.115 0.000 0.988 1 M CB 0.000 32.514 32.600 -0.143 0.000 1.302 2 I N 2.270 122.496 120.570 -0.573 0.000 2.530 2 I HA 0.552 4.723 4.170 0.001 0.000 0.297 2 I C -1.494 174.005 176.117 -1.031 0.000 1.011 2 I CA -0.595 60.172 61.300 -0.888 0.000 1.107 2 I CB 1.872 39.725 38.000 -0.244 0.000 1.285 2 I HN 0.589 nan 8.210 nan 0.000 0.436 3 Y N 1.959 121.715 120.300 -0.907 0.000 2.698 3 Y HA 0.586 5.137 4.550 0.001 0.000 0.332 3 Y C 0.063 175.960 175.900 -0.005 0.000 1.119 3 Y CA -0.740 57.136 58.100 -0.373 0.000 1.109 3 Y CB 2.145 40.434 38.460 -0.284 0.000 1.308 3 Y HN 0.436 nan 8.280 nan 0.000 0.499 4 S N -0.389 115.478 115.700 0.278 0.000 2.549 4 S HA 0.381 4.851 4.470 0.001 0.000 0.280 4 S C 0.303 174.706 174.600 -0.328 0.000 1.109 4 S CA -0.855 57.338 58.200 -0.012 0.000 0.905 4 S CB 1.122 63.804 63.200 -0.862 0.000 1.081 4 S HN 0.740 nan 8.310 nan 0.000 0.477 5 R N 1.634 121.413 120.500 -1.202 0.000 2.119 5 R HA 0.206 4.547 4.340 0.001 0.000 0.222 5 R C 0.434 176.457 176.300 -0.461 0.000 1.088 5 R CA 0.414 55.824 56.100 -1.151 0.000 0.984 5 R CB -0.619 28.612 30.300 -1.781 0.000 0.884 5 R HN 0.405 nan 8.270 nan 0.000 0.447 6 S N 1.784 117.308 115.700 -0.295 0.000 2.525 6 S HA 0.064 4.535 4.470 0.001 0.000 0.285 6 S C 0.406 175.089 174.600 0.138 0.000 1.283 6 S CA -0.314 57.886 58.200 -0.001 0.000 1.072 6 S CB 1.340 64.653 63.200 0.188 0.000 0.867 6 S HN 0.193 nan 8.310 nan 0.000 0.492 7 K N 2.111 122.544 120.400 0.055 0.000 2.044 7 K HA 0.008 4.329 4.320 0.001 0.000 0.210 7 K C 0.251 176.894 176.600 0.072 0.000 1.049 7 K CA 1.393 57.715 56.287 0.057 0.000 0.927 7 K CB -0.155 32.353 32.500 0.014 0.000 0.713 7 K HN 0.531 nan 8.250 nan 0.000 0.443 8 L N -0.475 120.766 121.223 0.031 0.000 2.424 8 L HA 0.394 4.735 4.340 0.001 0.000 0.258 8 L C -2.485 174.291 176.870 -0.156 0.000 0.995 8 L CA -2.629 52.142 54.840 -0.114 0.000 0.821 8 L CB 2.148 44.151 42.059 -0.094 0.000 1.383 8 L HN -0.187 nan 8.230 nan 0.000 0.410 9 P HA 0.073 nan 4.420 nan 0.000 0.272 9 P C -0.863 176.388 177.300 -0.082 0.000 1.254 9 P CA -0.280 62.642 63.100 -0.297 0.000 0.795 9 P CB 0.651 32.078 31.700 -0.455 0.000 1.022 10 S N 0.289 115.985 115.700 -0.006 0.000 2.565 10 S HA 0.218 4.689 4.470 0.001 0.000 0.290 10 S C -0.363 174.229 174.600 -0.013 0.000 1.150 10 S CA -0.750 57.449 58.200 -0.002 0.000 1.058 10 S CB 0.194 63.408 63.200 0.023 0.000 1.032 10 S HN 0.432 nan 8.310 nan 0.000 0.510 11 E N 2.497 122.688 120.200 -0.016 0.000 2.415 11 E HA 0.224 4.575 4.350 0.001 0.000 0.263 11 E C 0.936 177.532 176.600 -0.007 0.000 0.995 11 E CA 0.745 57.135 56.400 -0.016 0.000 0.915 11 E CB 0.004 29.695 29.700 -0.015 0.000 0.951 11 E HN 1.115 nan 8.360 nan 0.000 0.449 12 G N 2.976 111.770 108.800 -0.009 0.000 2.176 12 G HA2 -0.335 3.626 3.960 0.001 0.000 0.253 12 G HA3 -0.335 3.626 3.960 0.001 0.000 0.253 12 G C 0.124 175.026 174.900 0.005 0.000 0.979 12 G CA 0.314 45.412 45.100 -0.003 0.000 0.641 12 G HN 0.673 nan 8.290 nan 0.000 0.530 13 E N 0.785 120.991 120.200 0.010 0.000 2.029 13 E HA 0.375 4.726 4.350 0.001 0.000 0.276 13 E C 0.200 176.815 176.600 0.025 0.000 1.163 13 E CA -0.807 55.611 56.400 0.031 0.000 0.909 13 E CB -0.028 29.706 29.700 0.057 0.000 1.046 13 E HN 0.264 nan 8.360 nan 0.000 0.406 14 I N 6.174 126.757 120.570 0.022 0.000 2.581 14 I HA -0.007 4.164 4.170 0.001 0.000 0.285 14 I C 0.021 176.146 176.117 0.013 0.000 1.129 14 I CA 0.799 62.105 61.300 0.010 0.000 1.397 14 I CB 0.023 38.029 38.000 0.011 0.000 1.399 14 I HN 0.439 nan 8.210 nan 0.000 0.537 15 L N 6.640 127.855 121.223 -0.014 0.000 2.283 15 L HA 0.647 4.988 4.340 0.001 0.000 0.259 15 L C -0.443 176.351 176.870 -0.126 0.000 1.027 15 L CA -0.961 53.856 54.840 -0.038 0.000 0.828 15 L CB 2.101 44.165 42.059 0.008 0.000 1.380 15 L HN 0.386 nan 8.230 nan 0.000 0.425 16 I N 0.563 120.982 120.570 -0.252 0.000 2.493 16 I HA 0.801 4.971 4.170 0.001 0.000 0.298 16 I C -0.677 175.227 176.117 -0.355 0.000 0.998 16 I CA -0.233 60.837 61.300 -0.383 0.000 1.137 16 I CB 1.757 39.307 38.000 -0.750 0.000 1.310 16 I HN 0.766 nan 8.210 nan 0.000 0.445 17 A N 3.465 126.131 122.820 -0.256 0.000 2.593 17 A HA 0.742 5.062 4.320 0.001 0.000 0.290 17 A C -0.814 176.698 177.584 -0.120 0.000 1.126 17 A CA -0.476 51.459 52.037 -0.170 0.000 0.695 17 A CB 1.685 20.624 19.000 -0.102 0.000 1.290 17 A HN 0.627 nan 8.150 nan 0.000 0.414 18 T N -0.813 113.698 114.554 -0.072 0.000 2.771 18 T HA 0.565 4.916 4.350 0.001 0.000 0.281 18 T C -0.216 174.471 174.700 -0.020 0.000 0.982 18 T CA -0.558 61.520 62.100 -0.037 0.000 0.978 18 T CB 0.799 69.658 68.868 -0.014 0.000 0.930 18 T HN 0.932 nan 8.240 nan 0.000 0.447 19 V N 4.670 124.570 119.914 -0.023 0.000 2.458 19 V HA 0.091 4.212 4.120 0.001 0.000 0.287 19 V C 1.566 177.657 176.094 -0.005 0.000 1.009 19 V CA 0.130 62.418 62.300 -0.019 0.000 1.091 19 V CB -0.062 31.739 31.823 -0.036 0.000 0.960 19 V HN 1.040 nan 8.190 nan 0.000 0.476 20 K N 3.882 124.295 120.400 0.023 0.000 2.102 20 K HA 0.170 4.491 4.320 0.001 0.000 0.206 20 K C 0.517 177.117 176.600 -0.000 0.000 1.031 20 K CA 0.547 56.853 56.287 0.031 0.000 0.962 20 K CB 0.353 32.900 32.500 0.079 0.000 0.811 20 K HN 0.741 nan 8.250 nan 0.000 0.453 21 Q N 1.008 120.819 119.800 0.018 0.000 2.304 21 Q HA 0.327 4.668 4.340 0.001 0.000 0.270 21 Q C -1.693 174.134 176.000 -0.288 0.000 1.035 21 Q CA -0.752 54.968 55.803 -0.137 0.000 0.781 21 Q CB 2.923 31.635 28.738 -0.043 0.000 1.261 21 Q HN 0.002 nan 8.270 nan 0.000 0.444 22 V N 3.286 122.895 119.914 -0.508 0.000 2.532 22 V HA 0.625 4.746 4.120 0.001 0.000 0.295 22 V C -0.519 175.109 176.094 -0.777 0.000 1.041 22 V CA -0.262 61.778 62.300 -0.433 0.000 0.926 22 V CB 0.665 32.354 31.823 -0.223 0.000 0.992 22 V HN 0.621 nan 8.190 nan 0.000 0.457 23 F N 0.369 120.289 119.950 -0.051 0.000 2.754 23 F HA 0.412 4.940 4.527 0.001 0.000 0.320 23 F C 0.735 176.509 175.800 -0.043 0.000 1.156 23 F CA -0.822 57.118 58.000 -0.099 0.000 0.950 23 F CB 1.547 40.325 39.000 -0.370 0.000 1.388 23 F HN 0.378 nan 8.300 nan 0.000 0.485 24 D N -0.603 119.943 120.400 0.244 0.000 2.162 24 D HA -0.105 4.535 4.640 0.001 0.000 0.203 24 D C 1.304 177.709 176.300 0.175 0.000 0.967 24 D CA 1.527 55.643 54.000 0.193 0.000 0.840 24 D CB -0.175 40.711 40.800 0.144 0.000 0.972 24 D HN 0.559 nan 8.370 nan 0.000 0.482 25 Y N -1.253 119.168 120.300 0.203 0.000 2.466 25 Y HA 0.544 5.095 4.550 0.001 0.000 0.272 25 Y C 0.943 177.001 175.900 0.263 0.000 1.169 25 Y CA 0.026 58.228 58.100 0.170 0.000 1.285 25 Y CB 0.138 38.666 38.460 0.113 0.000 1.078 25 Y HN -0.072 nan 8.280 nan 0.000 0.523 26 G N -0.385 108.387 108.800 -0.047 0.000 2.513 26 G HA2 0.343 4.303 3.960 0.001 0.000 0.182 26 G HA3 0.343 4.303 3.960 0.001 0.000 0.182 26 G C -1.389 173.427 174.900 -0.139 0.000 1.190 26 G CA -0.313 44.687 45.100 -0.167 0.000 0.987 26 G HN 0.475 nan 8.290 nan 0.000 0.479 27 S N -1.114 114.449 115.700 -0.229 0.000 2.467 27 S HA 0.466 4.937 4.470 0.001 0.000 0.320 27 S C -1.516 173.092 174.600 0.013 0.000 0.940 27 S CA -0.585 57.596 58.200 -0.031 0.000 0.896 27 S CB -0.273 62.862 63.200 -0.108 0.000 1.172 27 S HN 0.818 nan 8.310 nan 0.000 0.450 28 Y N 3.102 123.551 120.300 0.249 0.000 2.397 28 Y HA 0.461 5.011 4.550 0.002 0.000 0.335 28 Y C 1.074 177.039 175.900 0.108 0.000 1.213 28 Y CA 0.313 58.583 58.100 0.283 0.000 1.391 28 Y CB 0.820 39.459 38.460 0.298 0.000 1.293 28 Y HN 0.527 nan 8.280 nan 0.000 0.557 29 V N -0.080 119.967 119.914 0.223 0.000 3.139 29 V HA 0.614 4.735 4.120 0.001 0.000 0.310 29 V C -0.681 175.469 176.094 0.094 0.000 1.260 29 V CA -1.156 61.204 62.300 0.099 0.000 1.064 29 V CB 1.818 33.653 31.823 0.019 0.000 1.160 29 V HN 0.560 nan 8.190 nan 0.000 0.470 30 S N 0.553 116.275 115.700 0.037 0.000 2.571 30 S HA 0.491 4.962 4.470 0.001 0.000 0.238 30 S C -1.002 173.591 174.600 -0.011 0.000 1.153 30 S CA -0.541 57.675 58.200 0.026 0.000 1.141 30 S CB 0.011 63.225 63.200 0.023 0.000 1.133 30 S HN 0.603 nan 8.310 nan 0.000 0.464 31 L N 4.690 125.913 121.223 -0.001 0.000 2.536 31 L HA 0.249 4.590 4.340 0.001 0.000 0.282 31 L C 0.857 177.721 176.870 -0.009 0.000 1.147 31 L CA -0.573 54.261 54.840 -0.011 0.000 0.936 31 L CB 0.089 42.166 42.059 0.029 0.000 1.279 31 L HN 0.582 nan 8.230 nan 0.000 0.461 32 D N 1.686 122.030 120.400 -0.094 0.000 2.190 32 D HA -0.181 4.460 4.640 0.001 0.000 0.200 32 D C 1.725 177.973 176.300 -0.088 0.000 0.992 32 D CA 1.371 55.307 54.000 -0.106 0.000 0.854 32 D CB 0.263 40.970 40.800 -0.154 0.000 0.936 32 D HN 0.614 nan 8.370 nan 0.000 0.462 33 E N -0.650 119.524 120.200 -0.044 0.000 2.106 33 E HA -0.142 4.209 4.350 0.001 0.000 0.192 33 E C 1.038 177.601 176.600 -0.062 0.000 0.984 33 E CA 0.604 56.996 56.400 -0.014 0.000 0.806 33 E CB -0.079 29.641 29.700 0.033 0.000 0.750 33 E HN 0.410 nan 8.360 nan 0.000 0.458 34 Y N -0.383 119.909 120.300 -0.013 0.000 2.493 34 Y HA 0.228 4.779 4.550 0.002 0.000 0.275 34 Y C 1.340 177.267 175.900 0.046 0.000 1.183 34 Y CA 0.423 58.545 58.100 0.036 0.000 1.258 34 Y CB 1.120 39.596 38.460 0.028 0.000 1.108 34 Y HN 0.131 nan 8.280 nan 0.000 0.521 35 G N -0.920 107.885 108.800 0.009 0.000 2.179 35 G HA2 -0.072 3.889 3.960 0.001 0.000 0.220 35 G HA3 -0.072 3.889 3.960 0.001 0.000 0.220 35 G C 0.808 175.692 174.900 -0.028 0.000 0.990 35 G CA -0.158 44.888 45.100 -0.091 0.000 0.646 35 G HN 1.035 nan 8.290 nan 0.000 0.517 36 G N -1.299 107.506 108.800 0.008 0.000 2.173 36 G HA2 0.128 4.089 3.960 0.001 0.000 0.174 36 G HA3 0.128 4.089 3.960 0.001 0.000 0.174 36 G C 0.301 175.234 174.900 0.055 0.000 1.025 36 G CA 0.232 45.343 45.100 0.019 0.000 0.706 36 G HN 1.722 nan 8.290 nan 0.000 0.499 37 L N 0.881 122.151 121.223 0.078 0.000 2.559 37 L HA 0.268 4.609 4.340 0.001 0.000 0.282 37 L C 1.063 177.968 176.870 0.058 0.000 1.232 37 L CA 0.604 55.483 54.840 0.065 0.000 0.885 37 L CB 0.327 42.407 42.059 0.034 0.000 1.131 37 L HN 0.418 nan 8.230 nan 0.000 0.498 38 Q N 4.914 124.761 119.800 0.079 0.000 2.337 38 Q HA 0.257 4.598 4.340 0.001 0.000 0.255 38 Q C 0.212 176.290 176.000 0.130 0.000 1.205 38 Q CA 0.103 55.986 55.803 0.133 0.000 0.902 38 Q CB 0.333 29.170 28.738 0.164 0.000 1.433 38 Q HN 0.855 nan 8.270 nan 0.000 0.471 39 A N 2.901 125.788 122.820 0.111 0.000 2.445 39 A HA 0.652 4.972 4.320 0.001 0.000 0.270 39 A C -0.588 177.092 177.584 0.160 0.000 1.495 39 A CA -0.154 51.934 52.037 0.084 0.000 0.840 39 A CB 0.655 19.667 19.000 0.020 0.000 1.472 39 A HN 0.636 nan 8.150 nan 0.000 0.541 40 F N -1.487 118.386 119.950 -0.128 0.000 2.911 40 F HA 0.430 4.958 4.527 0.001 0.000 0.349 40 F C -1.768 173.930 175.800 -0.171 0.000 1.222 40 F CA -0.759 57.088 58.000 -0.255 0.000 1.164 40 F CB 1.193 39.958 39.000 -0.392 0.000 1.454 40 F HN 0.401 nan 8.300 nan 0.000 0.616 41 L N 9.287 130.094 121.223 -0.694 0.000 2.283 41 L HA 0.689 5.030 4.340 0.001 0.000 0.281 41 L C -2.553 173.845 176.870 -0.787 0.000 1.033 41 L CA -2.349 52.143 54.840 -0.580 0.000 0.848 41 L CB 0.474 42.343 42.059 -0.317 0.000 1.226 41 L HN 0.275 nan 8.230 nan 0.000 0.429 42 P HA -0.035 nan 4.420 nan 0.000 0.268 42 P C 0.083 177.286 177.300 -0.162 0.000 1.208 42 P CA 0.176 63.015 63.100 -0.435 0.000 0.777 42 P CB 0.372 31.980 31.700 -0.154 0.000 0.875 43 W N 2.819 124.017 121.300 -0.169 0.000 2.335 43 W HA -0.253 4.408 4.660 0.001 0.000 0.311 43 W C 2.252 178.704 176.519 -0.111 0.000 1.213 43 W CA 2.707 59.987 57.345 -0.108 0.000 1.274 43 W CB -0.746 28.693 29.460 -0.035 0.000 1.148 43 W HN 0.411 nan 8.180 nan 0.000 0.498 44 S N -0.456 115.444 115.700 0.334 0.000 2.419 44 S HA -0.175 4.295 4.470 0.001 0.000 0.233 44 S C 1.446 175.980 174.600 -0.112 0.000 1.016 44 S CA 1.416 59.704 58.200 0.147 0.000 0.974 44 S CB -0.471 62.838 63.200 0.182 0.000 0.786 44 S HN 0.347 nan 8.310 nan 0.000 0.492 45 E N 0.915 121.043 120.200 -0.120 0.000 2.442 45 E HA 0.151 4.502 4.350 0.001 0.000 0.195 45 E C 2.070 178.549 176.600 -0.201 0.000 1.030 45 E CA 0.287 56.596 56.400 -0.151 0.000 0.869 45 E CB -0.194 29.425 29.700 -0.135 0.000 0.857 45 E HN 0.457 nan 8.360 nan 0.000 0.505 46 V N 0.315 120.063 119.914 -0.277 0.000 2.407 46 V HA -0.181 3.940 4.120 0.001 0.000 0.248 46 V C 1.860 177.809 176.094 -0.242 0.000 1.055 46 V CA 1.863 63.991 62.300 -0.285 0.000 1.049 46 V CB -0.010 31.575 31.823 -0.398 0.000 0.662 46 V HN 0.188 nan 8.190 nan 0.000 0.455 47 S N -2.731 112.765 115.700 -0.339 0.000 6.462 47 S HA 0.270 4.741 4.470 0.001 0.000 0.096 47 S C 0.121 174.383 174.600 -0.562 0.000 1.299 47 S CA 0.584 58.623 58.200 -0.269 0.000 1.233 47 S CB 0.439 63.663 63.200 0.040 0.000 1.853 47 S HN 0.729 nan 8.310 nan 0.000 0.591 48 S N 0.628 115.735 115.700 -0.988 0.000 2.806 48 S HA 0.392 4.862 4.470 0.001 0.000 0.294 48 S C -1.365 172.757 174.600 -0.797 0.000 1.239 48 S CA -0.587 57.062 58.200 -0.919 0.000 1.052 48 S CB 0.812 63.333 63.200 -1.132 0.000 1.332 48 S HN 0.479 nan 8.310 nan 0.000 0.516 49 K N 1.205 121.372 120.400 -0.388 0.000 2.449 49 K HA 0.201 4.522 4.320 0.001 0.000 0.237 49 K C -0.870 175.798 176.600 0.113 0.000 1.265 49 K CA 0.062 56.400 56.287 0.084 0.000 1.193 49 K CB -0.677 31.881 32.500 0.096 0.000 1.515 49 K HN 0.599 nan 8.250 nan 0.000 0.259 50 W N 0.595 121.969 121.300 0.124 0.000 0.653 50 W HA 0.204 4.865 4.660 0.001 0.000 0.224 50 W C -1.769 174.766 176.519 0.026 0.000 0.719 50 W CA -0.789 56.596 57.345 0.066 0.000 1.224 50 W CB -0.896 28.569 29.460 0.008 0.000 0.832 50 W HN -0.166 nan 8.180 nan 0.000 0.397 51 V N 2.783 122.906 119.914 0.349 0.000 2.289 51 V HA 0.214 4.335 4.120 0.001 0.000 0.272 51 V C 1.132 177.463 176.094 0.395 0.000 1.026 51 V CA -0.523 61.928 62.300 0.252 0.000 0.807 51 V CB 0.915 32.651 31.823 -0.145 0.000 1.044 51 V HN 0.124 nan 8.190 nan 0.000 0.443 52 K N 1.596 122.154 120.400 0.264 0.000 1.984 52 K HA 0.024 4.345 4.320 0.001 0.000 0.209 52 K C 0.530 177.243 176.600 0.188 0.000 1.046 52 K CA 1.004 57.418 56.287 0.212 0.000 0.934 52 K CB 0.063 32.646 32.500 0.139 0.000 0.717 52 K HN 0.428 nan 8.250 nan 0.000 0.438 53 N N 1.379 120.163 118.700 0.140 0.000 2.589 53 N HA 0.113 4.854 4.740 0.001 0.000 0.232 53 N C 0.150 175.720 175.510 0.101 0.000 1.015 53 N CA 0.053 53.169 53.050 0.110 0.000 0.931 53 N CB 1.078 39.605 38.487 0.067 0.000 1.150 53 N HN 0.142 nan 8.380 nan 0.000 0.512 54 I N 1.574 122.227 120.570 0.139 0.000 2.830 54 I HA -0.088 4.083 4.170 0.001 0.000 0.263 54 I C 1.248 177.384 176.117 0.031 0.000 1.230 54 I CA 0.771 62.122 61.300 0.086 0.000 1.480 54 I CB 0.368 38.470 38.000 0.169 0.000 1.095 54 I HN 0.208 nan 8.210 nan 0.000 0.455 55 R N 0.628 121.149 120.500 0.036 0.000 2.276 55 R HA -0.045 4.295 4.340 0.001 0.000 0.203 55 R C 1.065 177.365 176.300 -0.001 0.000 1.017 55 R CA 0.698 56.800 56.100 0.005 0.000 1.010 55 R CB -0.224 30.080 30.300 0.008 0.000 0.900 55 R HN 0.324 nan 8.270 nan 0.000 0.469 56 D N -1.212 119.192 120.400 0.007 0.000 2.339 56 D HA 0.028 4.669 4.640 0.001 0.000 0.217 56 D C 0.950 177.244 176.300 -0.010 0.000 1.050 56 D CA 0.457 54.457 54.000 0.001 0.000 0.856 56 D CB 0.633 41.438 40.800 0.009 0.000 0.922 56 D HN 0.009 nan 8.370 nan 0.000 0.518 57 V N -0.315 119.588 119.914 -0.018 0.000 3.307 57 V HA 0.186 4.307 4.120 0.001 0.000 0.244 57 V C 0.663 176.733 176.094 -0.041 0.000 1.196 57 V CA 0.348 62.628 62.300 -0.032 0.000 1.132 57 V CB 0.816 32.612 31.823 -0.046 0.000 0.875 57 V HN 0.029 nan 8.190 nan 0.000 0.468 58 L N 1.642 122.839 121.223 -0.044 0.000 2.372 58 L HA 0.555 4.896 4.340 0.001 0.000 0.274 58 L C -0.547 176.295 176.870 -0.047 0.000 0.988 58 L CA -0.154 54.655 54.840 -0.051 0.000 0.833 58 L CB 1.605 43.623 42.059 -0.069 0.000 1.236 58 L HN 0.130 nan 8.230 nan 0.000 0.410 59 K N 0.993 121.370 120.400 -0.039 0.000 2.349 59 K HA 0.485 4.806 4.320 0.001 0.000 0.243 59 K C -0.884 175.697 176.600 -0.031 0.000 1.058 59 K CA -1.167 55.099 56.287 -0.035 0.000 0.871 59 K CB 1.754 34.240 32.500 -0.023 0.000 1.337 59 K HN 0.288 nan 8.250 nan 0.000 0.469 60 E N 1.440 121.623 120.200 -0.027 0.000 2.376 60 E HA -0.087 4.264 4.350 0.001 0.000 0.266 60 E C 0.339 176.934 176.600 -0.008 0.000 1.009 60 E CA 0.815 57.204 56.400 -0.020 0.000 0.902 60 E CB 0.062 29.752 29.700 -0.017 0.000 0.972 60 E HN 0.696 nan 8.360 nan 0.000 0.439 61 N N 2.574 121.272 118.700 -0.003 0.000 2.946 61 N HA -0.336 4.405 4.740 0.001 0.000 0.228 61 N C -0.691 174.826 175.510 0.011 0.000 0.873 61 N CA 1.162 54.217 53.050 0.008 0.000 1.029 61 N CB -0.645 37.851 38.487 0.015 0.000 1.047 61 N HN 0.722 nan 8.380 nan 0.000 0.612 62 R N 1.833 122.334 120.500 0.002 0.000 2.351 62 R HA 0.209 4.550 4.340 0.001 0.000 0.318 62 R C -0.623 175.675 176.300 -0.004 0.000 1.055 62 R CA -0.095 56.008 56.100 0.005 0.000 0.968 62 R CB 0.402 30.700 30.300 -0.003 0.000 0.974 62 R HN 0.106 nan 8.270 nan 0.000 0.439 63 K N 3.035 123.440 120.400 0.009 0.000 2.249 63 K HA 0.252 4.573 4.320 0.001 0.000 0.280 63 K C 0.137 176.717 176.600 -0.032 0.000 1.033 63 K CA -0.700 55.576 56.287 -0.019 0.000 0.946 63 K CB 1.561 34.063 32.500 0.004 0.000 1.005 63 K HN 0.602 nan 8.250 nan 0.000 0.469 64 V N -0.214 119.661 119.914 -0.066 0.000 3.126 64 V HA 0.613 4.734 4.120 0.001 0.000 0.314 64 V C -0.543 175.494 176.094 -0.095 0.000 1.138 64 V CA -1.178 61.084 62.300 -0.064 0.000 1.034 64 V CB 1.546 33.333 31.823 -0.060 0.000 1.075 64 V HN 0.621 nan 8.190 nan 0.000 0.442 65 I N 2.855 123.380 120.570 -0.075 0.000 2.362 65 I HA 0.679 4.850 4.170 0.001 0.000 0.289 65 I C -0.311 175.767 176.117 -0.066 0.000 0.994 65 I CA -0.878 60.373 61.300 -0.082 0.000 1.158 65 I CB 1.676 39.643 38.000 -0.055 0.000 1.315 65 I HN 0.742 nan 8.210 nan 0.000 0.451 66 V N 2.639 122.509 119.914 -0.073 0.000 3.001 66 V HA 0.603 4.724 4.120 0.001 0.000 0.314 66 V C -0.645 175.418 176.094 -0.051 0.000 1.099 66 V CA -1.011 61.251 62.300 -0.064 0.000 0.989 66 V CB 2.054 33.830 31.823 -0.079 0.000 1.040 66 V HN 0.747 nan 8.190 nan 0.000 0.434 67 K N 1.865 122.238 120.400 -0.044 0.000 2.235 67 K HA 0.645 4.966 4.320 0.001 0.000 0.266 67 K C -0.889 175.689 176.600 -0.038 0.000 0.980 67 K CA -0.683 55.584 56.287 -0.033 0.000 0.849 67 K CB 1.859 34.345 32.500 -0.023 0.000 1.098 67 K HN 0.730 nan 8.250 nan 0.000 0.445 68 V N 6.793 126.686 119.914 -0.035 0.000 2.557 68 V HA -0.085 4.035 4.120 0.001 0.000 0.301 68 V C 1.660 177.734 176.094 -0.032 0.000 1.026 68 V CA 0.489 62.765 62.300 -0.041 0.000 1.137 68 V CB 0.261 32.055 31.823 -0.048 0.000 0.917 68 V HN 0.815 nan 8.190 nan 0.000 0.484 69 I N 3.146 123.697 120.570 -0.031 0.000 2.185 69 I HA 0.053 4.224 4.170 0.001 0.000 0.235 69 I C 1.266 177.373 176.117 -0.018 0.000 1.069 69 I CA 1.046 62.333 61.300 -0.023 0.000 1.354 69 I CB -0.009 37.980 38.000 -0.018 0.000 1.093 69 I HN 0.567 nan 8.210 nan 0.000 0.411 70 R N -0.987 119.503 120.500 -0.015 0.000 2.766 70 R HA 0.658 4.999 4.340 0.001 0.000 0.270 70 R C -1.859 174.427 176.300 -0.022 0.000 1.035 70 R CA -0.532 55.558 56.100 -0.017 0.000 0.911 70 R CB 1.923 32.217 30.300 -0.009 0.000 1.243 70 R HN -0.136 nan 8.270 nan 0.000 0.460 71 V N 1.141 121.039 119.914 -0.026 0.000 2.709 71 V HA 0.356 4.477 4.120 0.001 0.000 0.308 71 V C -1.294 174.784 176.094 -0.026 0.000 1.062 71 V CA -0.744 61.535 62.300 -0.035 0.000 0.901 71 V CB 1.998 33.788 31.823 -0.054 0.000 1.003 71 V HN 0.721 nan 8.190 nan 0.000 0.425 72 D N 3.100 123.486 120.400 -0.024 0.000 2.505 72 D HA 0.279 4.920 4.640 0.001 0.000 0.242 72 D C 1.188 177.476 176.300 -0.021 0.000 1.136 72 D CA -0.639 53.349 54.000 -0.019 0.000 0.954 72 D CB 0.841 41.632 40.800 -0.016 0.000 1.002 72 D HN 0.472 nan 8.370 nan 0.000 0.512 73 R N 1.614 122.101 120.500 -0.022 0.000 2.357 73 R HA 0.019 4.360 4.340 0.001 0.000 0.202 73 R C 1.619 177.911 176.300 -0.014 0.000 1.047 73 R CA 0.447 56.535 56.100 -0.020 0.000 1.034 73 R CB -0.539 29.750 30.300 -0.020 0.000 0.875 73 R HN 0.085 nan 8.270 nan 0.000 0.473 74 R N 1.094 121.586 120.500 -0.013 0.000 2.057 74 R HA 0.079 4.420 4.340 0.001 0.000 0.229 74 R C 1.244 177.538 176.300 -0.010 0.000 1.136 74 R CA 1.484 57.578 56.100 -0.011 0.000 0.952 74 R CB 0.077 30.370 30.300 -0.011 0.000 0.848 74 R HN 0.051 nan 8.270 nan 0.000 0.430 75 K N -1.922 118.472 120.400 -0.011 0.000 2.102 75 K HA 0.320 4.640 4.320 0.001 0.000 0.206 75 K C 0.460 177.056 176.600 -0.008 0.000 1.031 75 K CA 1.248 57.530 56.287 -0.009 0.000 0.962 75 K CB -0.004 32.490 32.500 -0.011 0.000 0.811 75 K HN 0.333 nan 8.250 nan 0.000 0.453 76 G N 1.560 110.354 108.800 -0.010 0.000 2.511 76 G HA2 -0.083 3.878 3.960 0.001 0.000 0.230 76 G HA3 -0.083 3.878 3.960 0.001 0.000 0.230 76 G C -0.684 174.213 174.900 -0.006 0.000 1.264 76 G CA 0.001 45.096 45.100 -0.009 0.000 0.866 76 G HN 0.276 nan 8.290 nan 0.000 0.523 77 T N -0.858 113.689 114.554 -0.012 0.000 2.993 77 T HA 0.703 5.054 4.350 0.001 0.000 0.312 77 T C -1.053 173.639 174.700 -0.013 0.000 1.115 77 T CA -0.018 62.080 62.100 -0.004 0.000 1.027 77 T CB 2.222 71.089 68.868 -0.001 0.000 1.116 77 T HN 1.355 nan 8.240 nan 0.000 0.464 78 V N 3.668 123.577 119.914 -0.007 0.000 2.769 78 V HA 0.732 4.853 4.120 0.001 0.000 0.312 78 V C -1.508 174.606 176.094 0.033 0.000 1.061 78 V CA -0.615 61.676 62.300 -0.015 0.000 0.931 78 V CB 2.085 33.869 31.823 -0.066 0.000 1.010 78 V HN 0.995 nan 8.190 nan 0.000 0.433 79 D N 4.513 124.938 120.400 0.041 0.000 2.505 79 D HA 0.570 5.211 4.640 0.001 0.000 0.249 79 D C -0.284 176.021 176.300 0.009 0.000 1.082 79 D CA 0.020 54.074 54.000 0.089 0.000 0.839 79 D CB 2.095 42.989 40.800 0.156 0.000 1.317 79 D HN 0.627 nan 8.370 nan 0.000 0.497 80 V N -0.910 118.984 119.914 -0.035 0.000 3.204 80 V HA 0.921 5.042 4.120 0.001 0.000 0.316 80 V C -0.248 175.785 176.094 -0.102 0.000 1.160 80 V CA -0.665 61.595 62.300 -0.066 0.000 1.044 80 V CB 1.994 33.774 31.823 -0.071 0.000 1.136 80 V HN 0.464 nan 8.190 nan 0.000 0.455 81 S N -0.383 115.263 115.700 -0.090 0.000 2.540 81 S HA 0.589 5.060 4.470 0.001 0.000 0.275 81 S C -0.247 174.299 174.600 -0.089 0.000 1.123 81 S CA -0.394 57.745 58.200 -0.101 0.000 0.907 81 S CB 1.848 65.001 63.200 -0.079 0.000 1.081 81 S HN 1.082 nan 8.310 nan 0.000 0.476 82 L N 3.671 124.834 121.223 -0.100 0.000 2.556 82 L HA 0.466 4.807 4.340 0.001 0.000 0.226 82 L C 2.081 178.919 176.870 -0.054 0.000 1.089 82 L CA 0.259 55.052 54.840 -0.078 0.000 0.864 82 L CB -0.179 41.826 42.059 -0.090 0.000 1.067 82 L HN 0.568 nan 8.230 nan 0.000 0.477 83 K N 0.901 121.264 120.400 -0.062 0.000 2.116 83 K HA -0.077 4.244 4.320 0.001 0.000 0.203 83 K C 1.502 178.090 176.600 -0.021 0.000 1.052 83 K CA 1.183 57.450 56.287 -0.033 0.000 0.952 83 K CB 0.115 32.576 32.500 -0.065 0.000 0.729 83 K HN 0.286 nan 8.250 nan 0.000 0.446 84 K N 0.890 121.270 120.400 -0.033 0.000 2.589 84 K HA 0.039 4.360 4.320 0.001 0.000 0.192 84 K C 0.045 176.635 176.600 -0.016 0.000 1.029 84 K CA -0.040 56.234 56.287 -0.023 0.000 1.031 84 K CB 0.227 32.710 32.500 -0.028 0.000 0.821 84 K HN -0.129 nan 8.250 nan 0.000 0.502 85 V N 2.252 122.156 119.914 -0.016 0.000 2.432 85 V HA 0.021 4.142 4.120 0.001 0.000 0.271 85 V C 0.720 176.813 176.094 -0.001 0.000 1.046 85 V CA -0.312 61.982 62.300 -0.011 0.000 0.945 85 V CB 1.143 32.956 31.823 -0.018 0.000 0.992 85 V HN 0.235 nan 8.190 nan 0.000 0.471 86 T N 3.100 117.655 114.554 0.002 0.000 3.051 86 T HA 0.130 4.481 4.350 0.001 0.000 0.356 86 T C 0.662 175.366 174.700 0.007 0.000 1.204 86 T CA -0.302 61.801 62.100 0.007 0.000 0.990 86 T CB 0.561 69.433 68.868 0.007 0.000 1.628 86 T HN 0.686 nan 8.240 nan 0.000 0.550 87 D N -0.168 120.236 120.400 0.008 0.000 2.805 87 D HA 0.066 4.707 4.640 0.001 0.000 0.271 87 D C 1.766 178.073 176.300 0.011 0.000 1.166 87 D CA 0.428 54.432 54.000 0.008 0.000 1.004 87 D CB -0.513 40.291 40.800 0.006 0.000 1.136 87 D HN 0.458 nan 8.370 nan 0.000 0.444 88 D N 0.652 121.059 120.400 0.012 0.000 2.264 88 D HA -0.118 4.523 4.640 0.001 0.000 0.208 88 D C 1.398 177.709 176.300 0.018 0.000 0.966 88 D CA 0.628 54.637 54.000 0.015 0.000 0.864 88 D CB 0.098 40.906 40.800 0.013 0.000 0.933 88 D HN 0.160 nan 8.370 nan 0.000 0.499 89 E N -0.596 119.613 120.200 0.016 0.000 2.511 89 E HA -0.040 4.311 4.350 0.001 0.000 0.196 89 E C 1.775 178.386 176.600 0.020 0.000 1.066 89 E CA 0.062 56.472 56.400 0.018 0.000 0.871 89 E CB 0.240 29.948 29.700 0.013 0.000 0.863 89 E HN 0.140 nan 8.360 nan 0.000 0.520 90 R N -0.624 119.887 120.500 0.019 0.000 2.276 90 R HA 0.103 4.444 4.340 0.001 0.000 0.195 90 R C 1.679 177.998 176.300 0.031 0.000 0.908 90 R CA -0.186 55.926 56.100 0.020 0.000 1.083 90 R CB 0.330 30.636 30.300 0.011 0.000 1.182 90 R HN -0.052 nan 8.270 nan 0.000 0.608 91 R N 1.656 122.174 120.500 0.029 0.000 2.193 91 R HA -0.049 4.292 4.340 0.001 0.000 0.213 91 R C 1.807 178.133 176.300 0.044 0.000 1.055 91 R CA 1.158 57.279 56.100 0.035 0.000 0.995 91 R CB -0.266 30.049 30.300 0.026 0.000 0.893 91 R HN 0.382 nan 8.270 nan 0.000 0.459 92 K N 0.189 120.614 120.400 0.043 0.000 2.365 92 K HA 0.067 4.388 4.320 0.001 0.000 0.197 92 K C 1.751 178.391 176.600 0.067 0.000 1.042 92 K CA 0.474 56.791 56.287 0.048 0.000 0.987 92 K CB 0.152 32.675 32.500 0.039 0.000 0.779 92 K HN -0.209 nan 8.250 nan 0.000 0.484 93 K N 1.374 121.818 120.400 0.073 0.000 2.366 93 K HA 0.017 4.337 4.320 0.001 0.000 0.198 93 K C 1.049 177.742 176.600 0.154 0.000 1.044 93 K CA 0.469 56.817 56.287 0.102 0.000 0.973 93 K CB 0.006 32.549 32.500 0.071 0.000 0.767 93 K HN 0.219 nan 8.250 nan 0.000 0.475 94 N N 1.128 119.904 118.700 0.127 0.000 2.223 94 N HA -0.120 4.621 4.740 0.001 0.000 0.185 94 N C 1.848 177.439 175.510 0.134 0.000 1.016 94 N CA 0.892 54.032 53.050 0.150 0.000 0.863 94 N CB -0.149 38.397 38.487 0.097 0.000 0.983 94 N HN 0.217 nan 8.380 nan 0.000 0.429 95 L N 0.937 122.219 121.223 0.099 0.000 2.102 95 L HA -0.080 4.260 4.340 0.001 0.000 0.202 95 L C 2.507 179.423 176.870 0.075 0.000 1.076 95 L CA 0.760 55.640 54.840 0.068 0.000 0.761 95 L CB -0.676 41.414 42.059 0.052 0.000 0.921 95 L HN 0.194 nan 8.230 nan 0.000 0.444 96 Q N 0.041 119.907 119.800 0.111 0.000 2.119 96 Q HA -0.234 4.107 4.340 0.001 0.000 0.201 96 Q C 1.606 177.722 176.000 0.192 0.000 0.972 96 Q CA 1.150 57.028 55.803 0.126 0.000 0.847 96 Q CB -0.572 28.245 28.738 0.131 0.000 0.903 96 Q HN 0.620 nan 8.270 nan 0.000 0.433 97 W N 1.903 123.226 121.300 0.037 0.000 1.435 97 W HA 0.212 4.873 4.660 0.001 0.000 0.471 97 W C 0.009 176.550 176.519 0.035 0.000 0.590 97 W CA 0.199 57.568 57.345 0.040 0.000 2.419 97 W CB 0.068 29.549 29.460 0.036 0.000 1.251 97 W HN 0.266 nan 8.180 nan 0.000 0.338 98 K N -0.022 120.253 120.400 -0.208 0.000 2.183 98 K HA -0.079 4.242 4.320 0.001 0.000 0.145 98 K C 1.750 178.258 176.600 -0.154 0.000 2.020 98 K CA -0.085 56.047 56.287 -0.258 0.000 1.116 98 K CB -0.016 32.411 32.500 -0.122 0.000 2.056 98 K HN -0.164 nan 8.250 nan 0.000 0.480 99 K N 0.863 121.219 120.400 -0.074 0.000 2.186 99 K HA 0.155 4.476 4.320 0.001 0.000 0.202 99 K C 1.801 178.369 176.600 -0.054 0.000 1.052 99 K CA 0.908 57.167 56.287 -0.046 0.000 0.965 99 K CB 0.256 32.754 32.500 -0.003 0.000 0.746 99 K HN 0.271 nan 8.250 nan 0.000 0.457 100 I N 1.328 121.879 120.570 -0.033 0.000 2.716 100 I HA -0.130 4.041 4.170 0.001 0.000 0.259 100 I C 2.070 178.105 176.117 -0.135 0.000 1.172 100 I CA 0.563 61.876 61.300 0.021 0.000 1.478 100 I CB -0.217 37.924 38.000 0.235 0.000 1.104 100 I HN 0.027 nan 8.210 nan 0.000 0.439 101 Q N 0.832 120.391 119.800 -0.401 0.000 2.364 101 Q HA -0.152 4.189 4.340 0.001 0.000 0.207 101 Q C 2.101 177.980 176.000 -0.201 0.000 0.970 101 Q CA 1.087 56.606 55.803 -0.473 0.000 0.888 101 Q CB -0.099 28.258 28.738 -0.636 0.000 0.951 101 Q HN 0.546 nan 8.270 nan 0.000 0.469 102 R N 0.004 120.421 120.500 -0.138 0.000 2.087 102 R HA -0.019 4.322 4.340 0.001 0.000 0.213 102 R C 2.237 178.477 176.300 -0.101 0.000 1.137 102 R CA 0.158 56.211 56.100 -0.077 0.000 1.022 102 R CB -0.138 30.120 30.300 -0.070 0.000 0.920 102 R HN 0.148 nan 8.270 nan 0.000 0.451 103 L N 2.044 123.199 121.223 -0.114 0.000 2.043 103 L HA -0.203 4.137 4.340 0.001 0.000 0.212 103 L C 1.710 178.496 176.870 -0.142 0.000 1.075 103 L CA 2.276 57.014 54.840 -0.170 0.000 0.752 103 L CB -0.791 41.171 42.059 -0.162 0.000 0.891 103 L HN 0.253 nan 8.230 nan 0.000 0.432 104 D N -0.279 120.162 120.400 0.069 0.000 2.087 104 D HA -0.284 4.357 4.640 0.001 0.000 0.192 104 D C 2.198 178.584 176.300 0.143 0.000 0.993 104 D CA 1.686 55.865 54.000 0.298 0.000 0.828 104 D CB -0.139 40.838 40.800 0.295 0.000 0.968 104 D HN 0.222 nan 8.370 nan 0.000 0.448 105 K N 0.101 120.541 120.400 0.066 0.000 2.160 105 K HA -0.107 4.214 4.320 0.001 0.000 0.206 105 K C 2.179 178.808 176.600 0.048 0.000 1.047 105 K CA 1.082 57.407 56.287 0.065 0.000 0.930 105 K CB -0.498 32.043 32.500 0.069 0.000 0.720 105 K HN 0.336 nan 8.250 nan 0.000 0.450 106 I N -0.002 120.545 120.570 -0.037 0.000 2.094 106 I HA -0.296 3.875 4.170 0.001 0.000 0.234 106 I C 2.037 178.106 176.117 -0.079 0.000 1.063 106 I CA 1.330 62.566 61.300 -0.106 0.000 1.328 106 I CB -0.358 37.485 38.000 -0.262 0.000 1.058 106 I HN 0.085 nan 8.210 nan 0.000 0.400 107 L N 0.302 121.443 121.223 -0.137 0.000 2.191 107 L HA -0.194 4.147 4.340 0.001 0.000 0.212 107 L C 2.504 179.421 176.870 0.078 0.000 1.103 107 L CA 1.218 55.997 54.840 -0.103 0.000 0.769 107 L CB -0.706 41.153 42.059 -0.333 0.000 0.908 107 L HN 0.383 nan 8.230 nan 0.000 0.438 108 E N 0.870 121.150 120.200 0.134 0.000 2.204 108 E HA -0.144 4.207 4.350 0.001 0.000 0.194 108 E C 1.683 178.347 176.600 0.107 0.000 0.989 108 E CA 0.843 57.342 56.400 0.164 0.000 0.824 108 E CB 0.228 30.027 29.700 0.165 0.000 0.756 108 E HN 0.527 nan 8.360 nan 0.000 0.477 109 L N -0.164 121.104 121.223 0.076 0.000 3.184 109 L HA 0.171 4.512 4.340 0.001 0.000 0.283 109 L C 1.280 178.178 176.870 0.047 0.000 1.218 109 L CA -0.297 54.580 54.840 0.062 0.000 1.028 109 L CB 1.245 43.338 42.059 0.057 0.000 1.400 109 L HN -0.023 nan 8.230 nan 0.000 0.591 110 V N -0.333 119.602 119.914 0.035 0.000 2.599 110 V HA -0.141 3.980 4.120 0.001 0.000 0.245 110 V C 2.384 178.512 176.094 0.057 0.000 1.046 110 V CA 1.899 64.206 62.300 0.012 0.000 1.065 110 V CB 0.460 32.250 31.823 -0.055 0.000 0.703 110 V HN 0.586 nan 8.190 nan 0.000 0.464 111 S N -0.228 115.534 115.700 0.103 0.000 2.507 111 S HA -0.247 4.224 4.470 0.001 0.000 0.235 111 S C 1.730 176.397 174.600 0.112 0.000 0.988 111 S CA 1.352 59.648 58.200 0.160 0.000 0.944 111 S CB -0.279 63.026 63.200 0.175 0.000 0.762 111 S HN 0.550 nan 8.310 nan 0.000 0.526 112 Q N 2.415 122.264 119.800 0.082 0.000 1.975 112 Q HA 0.022 4.363 4.340 0.001 0.000 0.205 112 Q C 0.800 176.836 176.000 0.059 0.000 0.990 112 Q CA 1.545 57.386 55.803 0.063 0.000 0.845 112 Q CB -0.392 28.376 28.738 0.050 0.000 0.913 112 Q HN 0.572 nan 8.270 nan 0.000 0.420 113 K N 0.336 120.768 120.400 0.053 0.000 2.401 113 K HA 0.076 4.397 4.320 0.001 0.000 0.278 113 K C -0.572 176.073 176.600 0.075 0.000 1.018 113 K CA 0.185 56.501 56.287 0.049 0.000 0.981 113 K CB 0.124 32.643 32.500 0.031 0.000 0.933 113 K HN 0.374 nan 8.250 nan 0.000 0.477 114 L N 4.173 125.440 121.223 0.073 0.000 3.664 114 L HA -0.208 4.133 4.340 0.001 0.000 0.560 114 L C -0.284 176.651 176.870 0.108 0.000 1.285 114 L CA 0.615 55.515 54.840 0.099 0.000 0.864 114 L CB -0.859 41.288 42.059 0.147 0.000 1.512 114 L HN 0.751 nan 8.230 nan 0.000 0.853 115 K N 1.458 121.901 120.400 0.072 0.000 2.237 115 K HA -0.042 4.278 4.320 0.001 0.000 0.249 115 K C -0.206 176.423 176.600 0.048 0.000 1.351 115 K CA 0.308 56.630 56.287 0.058 0.000 1.325 115 K CB 0.016 32.538 32.500 0.037 0.000 0.752 115 K HN 0.427 nan 8.250 nan 0.000 0.510 116 L N 1.342 122.605 121.223 0.068 0.000 2.309 116 L HA 0.324 4.665 4.340 0.001 0.000 0.261 116 L C -0.134 176.757 176.870 0.036 0.000 1.021 116 L CA -0.564 54.293 54.840 0.028 0.000 0.823 116 L CB 2.102 44.197 42.059 0.059 0.000 1.366 116 L HN 0.755 nan 8.230 nan 0.000 0.423 117 S N 0.630 116.325 115.700 -0.008 0.000 2.531 117 S HA 0.042 4.513 4.470 0.001 0.000 0.279 117 S C 1.046 175.690 174.600 0.073 0.000 1.305 117 S CA 0.045 58.256 58.200 0.019 0.000 1.058 117 S CB 0.317 63.507 63.200 -0.016 0.000 0.899 117 S HN 0.709 nan 8.310 nan 0.000 0.493 118 E N 3.625 123.892 120.200 0.111 0.000 2.268 118 E HA -0.158 4.193 4.350 0.001 0.000 0.195 118 E C 1.845 178.566 176.600 0.203 0.000 0.995 118 E CA 1.000 57.511 56.400 0.185 0.000 0.836 118 E CB -0.029 29.792 29.700 0.203 0.000 0.763 118 E HN 0.808 nan 8.360 nan 0.000 0.491 119 K N 0.604 121.066 120.400 0.103 0.000 2.026 119 K HA -0.183 4.138 4.320 0.001 0.000 0.208 119 K C 1.367 178.023 176.600 0.094 0.000 1.048 119 K CA 1.883 58.203 56.287 0.055 0.000 0.929 119 K CB -0.011 32.471 32.500 -0.029 0.000 0.713 119 K HN 0.031 nan 8.250 nan 0.000 0.439 120 D N 0.747 121.175 120.400 0.048 0.000 2.144 120 D HA -0.127 4.514 4.640 0.001 0.000 0.199 120 D C 1.777 178.141 176.300 0.107 0.000 0.984 120 D CA 1.386 55.390 54.000 0.007 0.000 0.834 120 D CB -0.237 40.474 40.800 -0.148 0.000 0.955 120 D HN 0.419 nan 8.370 nan 0.000 0.465 121 A N -0.355 122.584 122.820 0.199 0.000 2.121 121 A HA -0.125 4.196 4.320 0.001 0.000 0.218 121 A C 1.818 179.470 177.584 0.114 0.000 1.154 121 A CA 0.547 52.773 52.037 0.316 0.000 0.679 121 A CB -0.614 18.561 19.000 0.292 0.000 0.795 121 A HN 0.316 nan 8.150 nan 0.000 0.458 122 W N 0.426 121.675 121.300 -0.086 0.000 2.808 122 W HA 0.065 4.725 4.660 0.001 0.000 0.266 122 W C 1.887 178.043 176.519 -0.604 0.000 1.247 122 W CA 1.049 58.183 57.345 -0.352 0.000 1.440 122 W CB 0.242 29.525 29.460 -0.296 0.000 1.040 122 W HN 0.719 nan 8.180 nan 0.000 0.606 123 E N -0.348 119.857 120.200 0.008 0.000 2.250 123 E HA -0.114 4.237 4.350 0.001 0.000 0.192 123 E C 1.377 178.087 176.600 0.183 0.000 0.986 123 E CA 0.756 57.262 56.400 0.177 0.000 0.849 123 E CB -0.456 29.413 29.700 0.283 0.000 0.797 123 E HN 0.228 nan 8.360 nan 0.000 0.482 124 Q N 0.239 120.120 119.800 0.136 0.000 2.319 124 Q HA 0.155 4.496 4.340 0.001 0.000 0.209 124 Q C 1.335 177.446 176.000 0.185 0.000 0.884 124 Q CA 0.091 56.007 55.803 0.187 0.000 0.938 124 Q CB 1.489 30.351 28.738 0.207 0.000 1.098 124 Q HN 0.147 nan 8.270 nan 0.000 0.517 125 V N -0.905 119.044 119.914 0.058 0.000 3.054 125 V HA 0.138 4.259 4.120 0.001 0.000 0.227 125 V C 1.758 177.739 176.094 -0.188 0.000 1.252 125 V CA 1.060 63.323 62.300 -0.062 0.000 1.279 125 V CB -0.169 31.575 31.823 -0.133 0.000 1.118 125 V HN 0.219 nan 8.190 nan 0.000 0.504 126 A N -0.482 122.086 122.820 -0.420 0.000 1.873 126 A HA -0.191 4.130 4.320 0.001 0.000 0.215 126 A C 1.902 179.382 177.584 -0.172 0.000 1.186 126 A CA 1.860 53.557 52.037 -0.566 0.000 0.616 126 A CB -0.843 17.375 19.000 -1.304 0.000 0.823 126 A HN 0.697 nan 8.150 nan 0.000 0.442 127 W N 0.112 121.452 121.300 0.066 0.000 2.425 127 W HA -0.049 4.612 4.660 0.002 0.000 0.277 127 W C 2.162 178.713 176.519 0.052 0.000 1.231 127 W CA 0.777 58.174 57.345 0.086 0.000 1.248 127 W CB 0.061 29.589 29.460 0.114 0.000 1.117 127 W HN 0.248 nan 8.180 nan 0.000 0.568 128 K N 0.333 120.874 120.400 0.236 0.000 2.167 128 K HA -0.034 4.287 4.320 0.001 0.000 0.203 128 K C 1.809 178.471 176.600 0.104 0.000 1.052 128 K CA 0.787 57.166 56.287 0.152 0.000 0.956 128 K CB -0.348 32.221 32.500 0.114 0.000 0.735 128 K HN 0.270 nan 8.250 nan 0.000 0.451 129 L N 0.717 121.981 121.223 0.067 0.000 2.131 129 L HA -0.096 4.245 4.340 0.001 0.000 0.206 129 L C 2.389 179.309 176.870 0.082 0.000 1.087 129 L CA 1.005 55.870 54.840 0.042 0.000 0.767 129 L CB -0.171 41.875 42.059 -0.022 0.000 0.917 129 L HN 0.214 nan 8.230 nan 0.000 0.441 130 E N 0.361 120.645 120.200 0.140 0.000 2.268 130 E HA -0.129 4.222 4.350 0.001 0.000 0.195 130 E C 1.539 178.218 176.600 0.132 0.000 0.995 130 E CA 0.828 57.332 56.400 0.172 0.000 0.836 130 E CB 0.172 30.068 29.700 0.327 0.000 0.763 130 E HN 0.420 nan 8.360 nan 0.000 0.491 131 A N 0.173 123.073 122.820 0.132 0.000 2.500 131 A HA 0.160 4.481 4.320 0.001 0.000 0.267 131 A C 1.153 178.787 177.584 0.083 0.000 1.290 131 A CA -0.400 51.692 52.037 0.092 0.000 0.928 131 A CB 0.113 19.173 19.000 0.100 0.000 1.066 131 A HN 0.029 nan 8.150 nan 0.000 0.516 132 K N -0.956 119.499 120.400 0.091 0.000 2.217 132 K HA 0.067 4.388 4.320 0.001 0.000 0.186 132 K C 0.435 177.128 176.600 0.155 0.000 1.082 132 K CA 0.881 57.236 56.287 0.113 0.000 1.075 132 K CB -0.062 32.499 32.500 0.102 0.000 1.448 132 K HN 0.246 nan 8.250 nan 0.000 0.464 133 Y N -0.210 120.105 120.300 0.025 0.000 2.682 133 Y HA 0.297 4.848 4.550 0.001 0.000 0.251 133 Y C 0.018 175.932 175.900 0.023 0.000 1.172 133 Y CA 0.067 58.181 58.100 0.022 0.000 1.186 133 Y CB 1.236 39.705 38.460 0.015 0.000 1.216 133 Y HN 0.546 nan 8.280 nan 0.000 0.540 134 G N -0.983 107.862 108.800 0.074 0.000 2.604 134 G HA2 0.209 4.170 3.960 0.001 0.000 0.242 134 G HA3 0.209 4.170 3.960 0.001 0.000 0.242 134 G C -1.817 173.113 174.900 0.050 0.000 1.208 134 G CA -0.662 44.466 45.100 0.046 0.000 0.912 134 G HN -0.128 nan 8.290 nan 0.000 0.502 135 D N 0.090 120.521 120.400 0.053 0.000 2.340 135 D HA 0.493 5.134 4.640 0.001 0.000 0.240 135 D C -1.724 174.602 176.300 0.043 0.000 1.001 135 D CA -1.427 52.611 54.000 0.063 0.000 0.888 135 D CB 2.471 43.313 40.800 0.070 0.000 1.310 135 D HN -0.068 nan 8.370 nan 0.000 0.474 136 P HA -0.082 nan 4.420 nan 0.000 0.225 136 P C 1.317 178.591 177.300 -0.043 0.000 1.148 136 P CA 0.666 63.751 63.100 -0.025 0.000 0.779 136 P CB 0.105 31.763 31.700 -0.069 0.000 0.780 137 I N -1.864 118.701 120.570 -0.008 0.000 2.069 137 I HA -0.242 3.929 4.170 0.001 0.000 0.237 137 I C 1.864 177.968 176.117 -0.023 0.000 1.053 137 I CA 2.199 63.492 61.300 -0.012 0.000 1.311 137 I CB -2.428 35.585 38.000 0.022 0.000 1.030 137 I HN -0.176 nan 8.210 nan 0.000 0.398 138 T N 0.587 115.138 114.554 -0.005 0.000 3.043 138 T HA 0.206 4.557 4.350 0.001 0.000 0.263 138 T C 2.058 176.749 174.700 -0.016 0.000 1.094 138 T CA 0.913 63.010 62.100 -0.005 0.000 1.127 138 T CB -0.441 68.434 68.868 0.012 0.000 0.905 138 T HN 0.495 nan 8.240 nan 0.000 0.490 139 A N 2.262 125.071 122.820 -0.018 0.000 1.927 139 A HA -0.131 4.190 4.320 0.001 0.000 0.220 139 A C 2.146 179.698 177.584 -0.053 0.000 1.185 139 A CA 1.361 53.381 52.037 -0.027 0.000 0.639 139 A CB -0.660 18.323 19.000 -0.029 0.000 0.820 139 A HN 0.423 nan 8.150 nan 0.000 0.451 140 I N -0.644 119.881 120.570 -0.076 0.000 2.193 140 I HA -0.156 4.014 4.170 0.001 0.000 0.240 140 I C 2.364 178.435 176.117 -0.076 0.000 1.084 140 I CA 1.843 63.084 61.300 -0.099 0.000 1.365 140 I CB -1.631 36.286 38.000 -0.137 0.000 1.064 140 I HN 0.415 nan 8.210 nan 0.000 0.410 141 E N 1.232 121.397 120.200 -0.057 0.000 2.204 141 E HA -0.238 4.113 4.350 0.001 0.000 0.195 141 E C 1.994 178.579 176.600 -0.025 0.000 0.990 141 E CA 1.254 57.632 56.400 -0.038 0.000 0.821 141 E CB 0.051 29.738 29.700 -0.022 0.000 0.750 141 E HN 0.123 nan 8.360 nan 0.000 0.477 142 K N -0.741 119.645 120.400 -0.024 0.000 2.262 142 K HA 0.238 4.559 4.320 0.001 0.000 0.200 142 K C 1.589 178.174 176.600 -0.025 0.000 1.049 142 K CA 0.839 57.117 56.287 -0.015 0.000 0.979 142 K CB -0.093 32.403 32.500 -0.007 0.000 0.773 142 K HN 0.145 nan 8.250 nan 0.000 0.474 143 A N 0.350 123.147 122.820 -0.039 0.000 1.969 143 A HA -0.078 4.243 4.320 0.001 0.000 0.218 143 A C 1.827 179.384 177.584 -0.046 0.000 1.169 143 A CA 1.586 53.594 52.037 -0.047 0.000 0.635 143 A CB -0.683 18.277 19.000 -0.067 0.000 0.810 143 A HN 0.178 nan 8.150 nan 0.000 0.445 144 V N -2.563 117.324 119.914 -0.045 0.000 3.592 144 V HA 0.111 4.232 4.120 0.001 0.000 0.272 144 V C 1.414 177.492 176.094 -0.026 0.000 1.228 144 V CA 1.888 64.165 62.300 -0.038 0.000 1.173 144 V CB -0.676 31.125 31.823 -0.038 0.000 0.873 144 V HN 0.577 nan 8.190 nan 0.000 0.476 145 K N 0.651 121.037 120.400 -0.022 0.000 2.378 145 K HA 0.194 4.515 4.320 0.001 0.000 0.222 145 K C 1.758 178.350 176.600 -0.015 0.000 1.178 145 K CA 0.411 56.689 56.287 -0.014 0.000 0.827 145 K CB 0.240 32.736 32.500 -0.007 0.000 1.412 145 K HN 0.397 nan 8.250 nan 0.000 0.443 146 E N 0.700 120.891 120.200 -0.015 0.000 2.511 146 E HA 0.111 4.462 4.350 0.001 0.000 0.196 146 E C 0.293 176.881 176.600 -0.020 0.000 1.066 146 E CA 0.294 56.685 56.400 -0.016 0.000 0.871 146 E CB 0.513 30.205 29.700 -0.014 0.000 0.863 146 E HN 0.555 nan 8.360 nan 0.000 0.520 147 G N 2.279 111.064 108.800 -0.025 0.000 2.582 147 G HA2 -0.295 3.666 3.960 0.001 0.000 0.222 147 G HA3 -0.295 3.666 3.960 0.001 0.000 0.222 147 G C 0.240 175.118 174.900 -0.037 0.000 1.311 147 G CA -0.123 44.959 45.100 -0.030 0.000 0.915 147 G HN 0.323 nan 8.290 nan 0.000 0.528 148 E N 0.181 120.357 120.200 -0.040 0.000 2.502 148 E HA 0.091 4.442 4.350 0.001 0.000 0.194 148 E C 1.695 178.271 176.600 -0.039 0.000 1.062 148 E CA 0.660 57.032 56.400 -0.048 0.000 0.867 148 E CB -0.019 29.650 29.700 -0.052 0.000 0.888 148 E HN 0.438 nan 8.360 nan 0.000 0.510 149 K N 1.171 121.553 120.400 -0.031 0.000 2.103 149 K HA -0.121 4.200 4.320 0.001 0.000 0.207 149 K C 2.060 178.646 176.600 -0.023 0.000 1.048 149 K CA 1.131 57.403 56.287 -0.024 0.000 0.930 149 K CB -0.273 32.215 32.500 -0.021 0.000 0.716 149 K HN 0.360 nan 8.250 nan 0.000 0.444 150 I N 1.259 121.813 120.570 -0.027 0.000 2.163 150 I HA -0.269 3.902 4.170 0.001 0.000 0.240 150 I C 2.447 178.550 176.117 -0.024 0.000 1.081 150 I CA 1.095 62.381 61.300 -0.022 0.000 1.353 150 I CB -0.537 37.448 38.000 -0.025 0.000 1.054 150 I HN 0.000 nan 8.210 nan 0.000 0.407 151 L N 0.707 121.905 121.223 -0.041 0.000 1.955 151 L HA -0.237 4.104 4.340 0.001 0.000 0.213 151 L C 2.702 179.552 176.870 -0.032 0.000 1.072 151 L CA 1.620 56.429 54.840 -0.052 0.000 0.755 151 L CB -0.774 41.231 42.059 -0.089 0.000 0.888 151 L HN 0.241 nan 8.230 nan 0.000 0.432 152 I N 0.332 120.882 120.570 -0.033 0.000 2.185 152 I HA -0.358 3.812 4.170 0.001 0.000 0.246 152 I C 1.855 177.974 176.117 0.003 0.000 1.088 152 I CA 1.824 63.115 61.300 -0.015 0.000 1.347 152 I CB -0.109 37.882 38.000 -0.016 0.000 1.041 152 I HN 0.336 nan 8.210 nan 0.000 0.415 153 D N 0.969 121.369 120.400 0.001 0.000 2.234 153 D HA 0.027 4.668 4.640 0.001 0.000 0.205 153 D C 1.899 178.212 176.300 0.022 0.000 0.962 153 D CA 1.088 55.094 54.000 0.010 0.000 0.855 153 D CB -0.051 40.751 40.800 0.003 0.000 0.951 153 D HN 0.450 nan 8.370 nan 0.000 0.500 154 A N -0.402 122.430 122.820 0.020 0.000 2.261 154 A HA 0.433 4.754 4.320 0.001 0.000 0.208 154 A C 1.828 179.439 177.584 0.046 0.000 1.223 154 A CA 1.146 53.204 52.037 0.035 0.000 0.833 154 A CB -0.467 18.548 19.000 0.026 0.000 0.830 154 A HN 0.260 nan 8.150 nan 0.000 0.483 155 G N -1.448 107.379 108.800 0.044 0.000 2.358 155 G HA2 -0.227 3.733 3.960 0.001 0.000 0.224 155 G HA3 -0.227 3.733 3.960 0.001 0.000 0.224 155 G C 0.652 175.595 174.900 0.072 0.000 1.073 155 G CA 0.269 45.406 45.100 0.060 0.000 0.635 155 G HN 1.563 nan 8.290 nan 0.000 0.509 156 V N 3.877 123.826 119.914 0.058 0.000 2.509 156 V HA 0.458 4.579 4.120 0.001 0.000 0.297 156 V C -1.560 174.585 176.094 0.085 0.000 1.014 156 V CA -0.655 61.689 62.300 0.072 0.000 1.127 156 V CB 0.562 32.382 31.823 -0.005 0.000 0.925 156 V HN 0.244 nan 8.190 nan 0.000 0.480 157 P HA -0.009 nan 4.420 nan 0.000 0.256 157 P C 0.585 177.946 177.300 0.102 0.000 1.173 157 P CA 0.557 63.824 63.100 0.278 0.000 0.768 157 P CB 0.463 32.550 31.700 0.644 0.000 0.758 158 E N 4.378 124.612 120.200 0.058 0.000 2.072 158 E HA -0.125 4.226 4.350 0.001 0.000 0.190 158 E C 1.505 178.098 176.600 -0.012 0.000 0.982 158 E CA 1.199 57.585 56.400 -0.023 0.000 0.803 158 E CB -0.110 29.587 29.700 -0.004 0.000 0.755 158 E HN 0.408 nan 8.360 nan 0.000 0.453 159 I N 1.222 121.844 120.570 0.087 0.000 2.264 159 I HA -0.237 3.934 4.170 0.001 0.000 0.248 159 I C 2.619 178.822 176.117 0.145 0.000 1.111 159 I CA 1.607 62.971 61.300 0.106 0.000 1.382 159 I CB -0.664 37.412 38.000 0.128 0.000 1.060 159 I HN 0.379 nan 8.210 nan 0.000 0.418 160 W N 0.163 121.456 121.300 -0.010 0.000 2.726 160 W HA 0.155 4.815 4.660 0.001 0.000 0.285 160 W C 1.907 178.415 176.519 -0.018 0.000 1.110 160 W CA 0.548 57.886 57.345 -0.011 0.000 1.579 160 W CB -1.122 28.333 29.460 -0.009 0.000 1.118 160 W HN -0.085 nan 8.180 nan 0.000 0.556 161 V N 2.081 121.269 119.914 -1.211 0.000 3.263 161 V HA -0.033 4.088 4.120 0.001 0.000 0.248 161 V C 2.644 178.353 176.094 -0.642 0.000 1.145 161 V CA 1.520 63.049 62.300 -1.284 0.000 1.107 161 V CB -0.292 30.132 31.823 -2.331 0.000 0.797 161 V HN 0.114 nan 8.190 nan 0.000 0.467 162 K N 1.057 121.171 120.400 -0.477 0.000 2.000 162 K HA -0.199 4.122 4.320 0.001 0.000 0.218 162 K C -0.416 176.061 176.600 -0.206 0.000 1.053 162 K CA 2.565 58.685 56.287 -0.278 0.000 0.946 162 K CB -1.275 31.118 32.500 -0.178 0.000 0.723 162 K HN 0.423 nan 8.250 nan 0.000 0.446 163 P HA -0.114 nan 4.420 nan 0.000 0.219 163 P C 1.306 178.537 177.300 -0.114 0.000 1.150 163 P CA 0.747 63.781 63.100 -0.110 0.000 0.814 163 P CB 0.014 31.669 31.700 -0.076 0.000 0.787 164 L N -0.956 120.179 121.223 -0.147 0.000 2.217 164 L HA 0.017 4.358 4.340 0.001 0.000 0.211 164 L C 1.835 178.617 176.870 -0.146 0.000 1.107 164 L CA 1.437 56.201 54.840 -0.127 0.000 0.783 164 L CB -1.295 40.688 42.059 -0.127 0.000 0.919 164 L HN -0.121 nan 8.230 nan 0.000 0.442 165 L N -0.363 120.739 121.223 -0.203 0.000 2.622 165 L HA -0.046 4.294 4.340 0.001 0.000 0.233 165 L C 1.566 178.348 176.870 -0.147 0.000 1.156 165 L CA 0.195 54.914 54.840 -0.201 0.000 0.866 165 L CB -0.376 41.531 42.059 -0.254 0.000 0.980 165 L HN 0.280 nan 8.230 nan 0.000 0.448 166 E N 0.131 120.263 120.200 -0.114 0.000 2.474 166 E HA -0.098 4.253 4.350 0.001 0.000 0.194 166 E C 1.486 178.054 176.600 -0.053 0.000 1.041 166 E CA 0.289 56.641 56.400 -0.081 0.000 0.874 166 E CB 0.221 29.879 29.700 -0.070 0.000 0.914 166 E HN 0.575 nan 8.360 nan 0.000 0.498 167 E N 0.691 120.863 120.200 -0.047 0.000 2.516 167 E HA 0.033 4.384 4.350 0.001 0.000 0.199 167 E C 1.518 178.138 176.600 0.033 0.000 1.069 167 E CA 0.760 57.155 56.400 -0.008 0.000 0.876 167 E CB -0.184 29.515 29.700 -0.003 0.000 0.843 167 E HN 0.090 nan 8.360 nan 0.000 0.530 168 A N 1.076 123.880 122.820 -0.028 0.000 2.168 168 A HA -0.076 4.245 4.320 0.001 0.000 0.215 168 A C 2.195 179.786 177.584 0.012 0.000 1.152 168 A CA 1.008 53.004 52.037 -0.068 0.000 0.716 168 A CB -0.628 18.264 19.000 -0.180 0.000 0.794 168 A HN 0.390 nan 8.150 nan 0.000 0.465 169 S N -0.282 115.427 115.700 0.015 0.000 2.522 169 S HA -0.029 4.442 4.470 0.001 0.000 0.227 169 S C 1.545 176.172 174.600 0.046 0.000 0.986 169 S CA 0.908 59.120 58.200 0.020 0.000 0.929 169 S CB -0.193 63.004 63.200 -0.004 0.000 0.769 169 S HN 0.598 nan 8.310 nan 0.000 0.529 170 K N 0.652 121.098 120.400 0.077 0.000 2.211 170 K HA -0.009 4.311 4.320 0.001 0.000 0.203 170 K C 1.980 178.593 176.600 0.021 0.000 1.050 170 K CA 1.283 57.594 56.287 0.041 0.000 0.945 170 K CB -0.242 32.274 32.500 0.026 0.000 0.732 170 K HN 0.614 nan 8.250 nan 0.000 0.451 171 H N -0.289 118.758 119.070 -0.038 0.000 2.333 171 H HA 0.013 4.570 4.556 0.001 0.000 0.302 171 H C 2.157 177.466 175.328 -0.033 0.000 1.075 171 H CA 1.134 57.160 56.048 -0.037 0.000 1.348 171 H CB 0.166 29.901 29.762 -0.044 0.000 1.393 171 H HN 0.226 nan 8.280 nan 0.000 0.509 172 A N 1.405 124.287 122.820 0.103 0.000 1.898 172 A HA -0.125 4.196 4.320 0.001 0.000 0.216 172 A C 2.109 179.704 177.584 0.017 0.000 1.181 172 A CA 1.059 53.121 52.037 0.042 0.000 0.620 172 A CB -0.146 18.868 19.000 0.023 0.000 0.819 172 A HN 0.270 nan 8.150 nan 0.000 0.442 173 E N -0.110 120.097 120.200 0.012 0.000 2.463 173 E HA -0.137 4.214 4.350 0.001 0.000 0.201 173 E C 1.403 177.995 176.600 -0.013 0.000 1.045 173 E CA 0.951 57.349 56.400 -0.004 0.000 0.872 173 E CB -0.027 29.669 29.700 -0.008 0.000 0.797 173 E HN 0.788 nan 8.360 nan 0.000 0.538 174 E N -0.167 120.023 120.200 -0.017 0.000 2.290 174 E HA 0.004 4.355 4.350 0.001 0.000 0.199 174 E C 1.556 178.143 176.600 -0.021 0.000 0.912 174 E CA -0.007 56.376 56.400 -0.030 0.000 0.924 174 E CB 0.215 29.880 29.700 -0.058 0.000 0.901 174 E HN 0.095 nan 8.360 nan 0.000 0.487 175 R N 2.292 122.785 120.500 -0.010 0.000 2.391 175 R HA 0.127 4.468 4.340 0.001 0.000 0.249 175 R C 0.104 176.403 176.300 -0.001 0.000 0.957 175 R CA -0.134 55.963 56.100 -0.005 0.000 1.093 175 R CB -0.396 29.907 30.300 0.005 0.000 1.156 175 R HN -0.096 nan 8.270 nan 0.000 0.526 176 K N 0.485 120.883 120.400 -0.003 0.000 2.174 176 K HA 0.411 4.732 4.320 0.001 0.000 0.275 176 K C -0.767 175.829 176.600 -0.006 0.000 1.015 176 K CA -0.836 55.449 56.287 -0.004 0.000 0.933 176 K CB 2.098 34.595 32.500 -0.004 0.000 1.025 176 K HN -0.038 nan 8.250 nan 0.000 0.463 177 V N 1.512 121.423 119.914 -0.006 0.000 3.155 177 V HA 0.568 4.689 4.120 0.001 0.000 0.313 177 V C -1.404 174.686 176.094 -0.006 0.000 1.162 177 V CA -0.956 61.340 62.300 -0.006 0.000 1.048 177 V CB 2.219 34.039 31.823 -0.005 0.000 1.092 177 V HN 0.975 nan 8.190 nan 0.000 0.447 178 K N 2.763 123.161 120.400 -0.003 0.000 2.469 178 K HA 0.618 4.939 4.320 0.001 0.000 0.254 178 K C -1.763 174.838 176.600 0.001 0.000 0.939 178 K CA -0.805 55.483 56.287 0.000 0.000 0.812 178 K CB 1.875 34.380 32.500 0.009 0.000 1.301 178 K HN 0.584 nan 8.250 nan 0.000 0.433 179 M N 2.688 122.287 119.600 -0.001 0.000 2.067 179 M HA 0.216 4.697 4.480 0.001 0.000 0.286 179 M C -1.140 175.161 176.300 0.002 0.000 0.922 179 M CA -0.460 54.838 55.300 -0.003 0.000 0.937 179 M CB 1.357 33.949 32.600 -0.014 0.000 1.550 179 M HN 0.427 nan 8.290 nan 0.000 0.433 180 S N 2.125 117.831 115.700 0.010 0.000 2.473 180 S HA 0.560 5.031 4.470 0.001 0.000 0.312 180 S C 0.726 175.321 174.600 -0.008 0.000 1.087 180 S CA -0.597 57.611 58.200 0.012 0.000 1.077 180 S CB 0.505 63.724 63.200 0.033 0.000 1.065 180 S HN 0.829 nan 8.310 nan 0.000 0.510 181 G N 2.186 110.974 108.800 -0.019 0.000 2.562 181 G HA2 0.655 4.616 3.960 0.001 0.000 0.275 181 G HA3 0.655 4.616 3.960 0.001 0.000 0.275 181 G C -0.845 174.032 174.900 -0.038 0.000 1.196 181 G CA -0.655 44.430 45.100 -0.025 0.000 0.908 181 G HN 0.612 nan 8.290 nan 0.000 0.524 182 L N 0.567 121.772 121.223 -0.030 0.000 2.438 182 L HA 0.547 4.888 4.340 0.001 0.000 0.270 182 L C -0.302 176.562 176.870 -0.009 0.000 0.972 182 L CA -0.718 54.104 54.840 -0.030 0.000 0.831 182 L CB 1.964 44.004 42.059 -0.031 0.000 1.273 182 L HN 0.605 nan 8.230 nan 0.000 0.405 183 I N -1.361 119.217 120.570 0.013 0.000 2.785 183 I HA 0.652 4.823 4.170 0.001 0.000 0.302 183 I C -0.657 175.514 176.117 0.089 0.000 1.069 183 I CA -0.509 60.811 61.300 0.034 0.000 1.045 183 I CB 2.518 40.527 38.000 0.015 0.000 1.236 183 I HN 0.348 nan 8.210 nan 0.000 0.429 184 T N 4.616 119.213 114.554 0.071 0.000 2.801 184 T HA 0.499 4.850 4.350 0.001 0.000 0.306 184 T C -0.129 174.639 174.700 0.113 0.000 1.020 184 T CA -0.325 61.834 62.100 0.098 0.000 0.948 184 T CB 0.941 69.835 68.868 0.043 0.000 0.962 184 T HN 0.395 nan 8.240 nan 0.000 0.465 185 V N 4.611 124.658 119.914 0.221 0.000 2.532 185 V HA 0.746 4.867 4.120 0.001 0.000 0.295 185 V C 0.218 176.404 176.094 0.153 0.000 1.041 185 V CA -0.899 61.477 62.300 0.126 0.000 0.926 185 V CB 1.698 33.486 31.823 -0.059 0.000 0.992 185 V HN 0.785 nan 8.190 nan 0.000 0.457 186 R N 1.683 122.224 120.500 0.069 0.000 2.644 186 R HA 0.597 4.938 4.340 0.001 0.000 0.257 186 R C -1.567 174.750 176.300 0.028 0.000 1.082 186 R CA -0.251 55.885 56.100 0.060 0.000 0.927 186 R CB 2.252 32.581 30.300 0.050 0.000 1.258 186 R HN 0.813 nan 8.270 nan 0.000 0.459 187 T N 0.970 115.539 114.554 0.026 0.000 2.853 187 T HA 0.419 4.770 4.350 0.001 0.000 0.311 187 T C -1.125 173.583 174.700 0.013 0.000 1.307 187 T CA -0.587 61.521 62.100 0.013 0.000 1.019 187 T CB 1.360 70.231 68.868 0.005 0.000 1.264 187 T HN 0.646 nan 8.240 nan 0.000 0.497 188 N N 1.823 120.528 118.700 0.009 0.000 2.238 188 N HA 0.203 4.944 4.740 0.001 0.000 0.235 188 N C -0.499 175.014 175.510 0.005 0.000 1.209 188 N CA -0.271 52.783 53.050 0.008 0.000 0.879 188 N CB 0.687 39.178 38.487 0.007 0.000 1.136 188 N HN 0.535 nan 8.380 nan 0.000 0.517 189 E N 0.757 120.959 120.200 0.004 0.000 2.383 189 E HA 0.119 4.470 4.350 0.001 0.000 0.264 189 E C -1.242 175.360 176.600 0.003 0.000 1.050 189 E CA -1.454 54.948 56.400 0.002 0.000 0.896 189 E CB 0.854 30.554 29.700 -0.000 0.000 0.982 189 E HN 0.014 nan 8.360 nan 0.000 0.424 190 P HA -0.116 nan 4.420 nan 0.000 0.216 190 P C 0.334 177.636 177.300 0.003 0.000 1.153 190 P CA 1.125 64.227 63.100 0.003 0.000 0.858 190 P CB 0.175 31.876 31.700 0.002 0.000 0.789 191 L N -0.527 120.697 121.223 0.002 0.000 2.480 191 L HA 0.232 4.573 4.340 0.001 0.000 0.243 191 L C 1.892 178.764 176.870 0.002 0.000 1.315 191 L CA -0.544 54.297 54.840 0.002 0.000 1.231 191 L CB -0.725 41.333 42.059 -0.001 0.000 1.444 191 L HN 0.009 nan 8.230 nan 0.000 0.409 192 G N 1.379 110.183 108.800 0.006 0.000 2.806 192 G HA2 -0.260 3.701 3.960 0.001 0.000 0.214 192 G HA3 -0.260 3.701 3.960 0.001 0.000 0.214 192 G C 1.408 176.314 174.900 0.009 0.000 1.331 192 G CA 1.294 46.400 45.100 0.010 0.000 0.807 192 G HN 0.421 nan 8.290 nan 0.000 0.644 193 V N -1.344 118.579 119.914 0.015 0.000 2.759 193 V HA 0.002 4.123 4.120 0.001 0.000 0.256 193 V C 2.290 178.384 176.094 -0.000 0.000 1.080 193 V CA 2.034 64.343 62.300 0.015 0.000 1.101 193 V CB -0.396 31.443 31.823 0.027 0.000 0.698 193 V HN 0.239 nan 8.190 nan 0.000 0.477 194 E N 0.314 120.514 120.200 -0.001 0.000 2.299 194 E HA -0.025 4.326 4.350 0.001 0.000 0.193 194 E C 2.054 178.647 176.600 -0.012 0.000 0.998 194 E CA 0.457 56.854 56.400 -0.005 0.000 0.851 194 E CB -0.058 29.640 29.700 -0.002 0.000 0.795 194 E HN 0.509 nan 8.360 nan 0.000 0.492 195 K N 0.631 121.023 120.400 -0.013 0.000 2.137 195 K HA 0.093 4.414 4.320 0.001 0.000 0.202 195 K C 2.216 178.797 176.600 -0.033 0.000 1.052 195 K CA 0.219 56.495 56.287 -0.018 0.000 0.961 195 K CB -0.090 32.402 32.500 -0.013 0.000 0.741 195 K HN 0.172 nan 8.250 nan 0.000 0.452 196 I N 1.099 121.644 120.570 -0.040 0.000 2.179 196 I HA -0.321 3.850 4.170 0.001 0.000 0.242 196 I C 2.195 178.261 176.117 -0.085 0.000 1.088 196 I CA 1.425 62.679 61.300 -0.077 0.000 1.357 196 I CB -0.256 37.690 38.000 -0.091 0.000 1.051 196 I HN 0.125 nan 8.210 nan 0.000 0.409 197 K N 0.664 121.030 120.400 -0.057 0.000 2.002 197 K HA -0.256 4.065 4.320 0.001 0.000 0.209 197 K C 2.114 178.690 176.600 -0.040 0.000 1.048 197 K CA 1.825 58.084 56.287 -0.046 0.000 0.930 197 K CB -0.291 32.195 32.500 -0.024 0.000 0.714 197 K HN 0.327 nan 8.250 nan 0.000 0.438 198 E N 0.989 121.170 120.200 -0.031 0.000 2.085 198 E HA -0.207 4.144 4.350 0.001 0.000 0.194 198 E C 1.914 178.496 176.600 -0.030 0.000 0.994 198 E CA 1.308 57.693 56.400 -0.025 0.000 0.801 198 E CB 0.088 29.777 29.700 -0.019 0.000 0.743 198 E HN 0.051 nan 8.360 nan 0.000 0.453 199 V N 1.434 121.324 119.914 -0.040 0.000 2.223 199 V HA -0.288 3.833 4.120 0.001 0.000 0.244 199 V C 2.506 178.570 176.094 -0.049 0.000 1.045 199 V CA 2.028 64.302 62.300 -0.044 0.000 1.000 199 V CB -0.458 31.332 31.823 -0.055 0.000 0.635 199 V HN 0.355 nan 8.190 nan 0.000 0.445 200 I N 0.221 120.750 120.570 -0.069 0.000 2.248 200 I HA -0.289 3.882 4.170 0.001 0.000 0.248 200 I C 2.686 178.777 176.117 -0.042 0.000 1.107 200 I CA 1.979 63.237 61.300 -0.069 0.000 1.373 200 I CB -0.465 37.478 38.000 -0.096 0.000 1.055 200 I HN 0.382 nan 8.210 nan 0.000 0.418 201 S N 0.479 116.159 115.700 -0.034 0.000 2.387 201 S HA -0.172 4.299 4.470 0.001 0.000 0.226 201 S C 2.139 176.730 174.600 -0.015 0.000 1.026 201 S CA 1.158 59.345 58.200 -0.021 0.000 0.972 201 S CB -0.092 63.097 63.200 -0.017 0.000 0.814 201 S HN 0.235 nan 8.310 nan 0.000 0.477 202 K N 0.915 121.305 120.400 -0.017 0.000 2.288 202 K HA 0.186 4.507 4.320 0.001 0.000 0.201 202 K C 1.602 178.197 176.600 -0.009 0.000 1.048 202 K CA 0.921 57.201 56.287 -0.011 0.000 0.956 202 K CB -0.385 32.107 32.500 -0.013 0.000 0.746 202 K HN 0.430 nan 8.250 nan 0.000 0.461 203 A N 0.213 123.025 122.820 -0.014 0.000 2.275 203 A HA 0.151 4.472 4.320 0.001 0.000 0.212 203 A C 1.507 179.089 177.584 -0.003 0.000 1.201 203 A CA 0.083 52.114 52.037 -0.010 0.000 0.843 203 A CB 0.034 19.021 19.000 -0.021 0.000 0.873 203 A HN 0.211 nan 8.150 nan 0.000 0.492 204 L N -0.581 120.641 121.223 -0.002 0.000 2.766 204 L HA 0.169 4.509 4.340 0.001 0.000 0.242 204 L C -0.047 176.832 176.870 0.015 0.000 1.136 204 L CA -0.114 54.729 54.840 0.005 0.000 0.933 204 L CB 0.218 42.276 42.059 -0.002 0.000 1.241 204 L HN 0.308 nan 8.230 nan 0.000 0.522 205 E N 1.835 122.042 120.200 0.012 0.000 2.406 205 E HA -0.019 4.332 4.350 0.001 0.000 0.258 205 E C -0.215 176.400 176.600 0.024 0.000 1.043 205 E CA 0.059 56.468 56.400 0.014 0.000 0.929 205 E CB -0.011 29.694 29.700 0.008 0.000 0.969 205 E HN 0.275 nan 8.360 nan 0.000 0.462 206 N N 2.584 121.300 118.700 0.028 0.000 2.754 206 N HA -0.209 4.532 4.740 0.001 0.000 0.248 206 N C 0.104 175.655 175.510 0.068 0.000 1.093 206 N CA -0.090 52.981 53.050 0.036 0.000 0.699 206 N CB -0.372 38.128 38.487 0.022 0.000 1.016 206 N HN 0.458 nan 8.380 nan 0.000 0.552 207 I N -0.068 120.554 120.570 0.086 0.000 3.136 207 I HA -0.022 4.149 4.170 0.001 0.000 0.262 207 I C 1.969 178.202 176.117 0.194 0.000 1.132 207 I CA 0.874 62.263 61.300 0.149 0.000 1.450 207 I CB -0.839 37.212 38.000 0.084 0.000 1.315 207 I HN 0.176 nan 8.210 nan 0.000 0.460 208 E N 0.848 121.107 120.200 0.099 0.000 2.338 208 E HA -0.197 4.154 4.350 0.001 0.000 0.197 208 E C 1.833 178.497 176.600 0.105 0.000 1.007 208 E CA 0.780 57.230 56.400 0.084 0.000 0.849 208 E CB 0.037 29.758 29.700 0.036 0.000 0.774 208 E HN 0.507 nan 8.360 nan 0.000 0.506 209 Q N 0.400 120.257 119.800 0.094 0.000 2.204 209 Q HA -0.036 4.305 4.340 0.001 0.000 0.198 209 Q C 0.874 176.911 176.000 0.063 0.000 0.946 209 Q CA 0.777 56.618 55.803 0.063 0.000 0.859 209 Q CB 0.394 29.154 28.738 0.036 0.000 0.946 209 Q HN 0.063 nan 8.270 nan 0.000 0.474 210 D N -0.494 119.955 120.400 0.082 0.000 2.352 210 D HA 0.104 4.745 4.640 0.001 0.000 0.236 210 D C -0.791 175.382 176.300 -0.210 0.000 1.148 210 D CA 0.319 54.292 54.000 -0.045 0.000 0.844 210 D CB 0.107 40.858 40.800 -0.081 0.000 0.933 210 D HN 0.138 nan 8.370 nan 0.000 0.507 211 Y N -0.962 119.340 120.300 0.004 0.000 2.715 211 Y HA 0.270 4.821 4.550 0.001 0.000 0.331 211 Y C 1.262 177.164 175.900 0.004 0.000 1.197 211 Y CA -0.949 57.153 58.100 0.004 0.000 1.079 211 Y CB 1.695 40.157 38.460 0.004 0.000 1.298 211 Y HN -0.283 nan 8.280 nan 0.000 0.477 212 E N -0.672 119.643 120.200 0.192 0.000 2.941 212 E HA 0.059 4.410 4.350 0.001 0.000 0.180 212 E C 1.378 178.024 176.600 0.077 0.000 1.130 212 E CA 0.913 57.371 56.400 0.097 0.000 1.243 212 E CB 0.220 29.958 29.700 0.063 0.000 1.582 212 E HN 0.597 nan 8.360 nan 0.000 0.499 213 S N 2.359 118.104 115.700 0.076 0.000 2.383 213 S HA -0.078 4.393 4.470 0.001 0.000 0.229 213 S C 1.289 175.906 174.600 0.028 0.000 1.030 213 S CA 0.942 59.168 58.200 0.043 0.000 1.002 213 S CB -0.836 62.388 63.200 0.041 0.000 0.829 213 S HN 0.445 nan 8.310 nan 0.000 0.467 214 L N -0.098 121.142 121.223 0.029 0.000 2.529 214 L HA 0.148 4.489 4.340 0.001 0.000 0.287 214 L C 0.402 177.274 176.870 0.003 0.000 1.241 214 L CA 0.316 55.153 54.840 -0.005 0.000 0.857 214 L CB 0.202 42.233 42.059 -0.048 0.000 1.113 214 L HN 0.149 nan 8.230 nan 0.000 0.504 215 L N 1.758 122.977 121.223 -0.007 0.000 3.284 215 L HA 0.348 4.689 4.340 0.001 0.000 0.294 215 L C 0.082 176.948 176.870 -0.007 0.000 1.183 215 L CA -0.049 54.788 54.840 -0.004 0.000 1.056 215 L CB 0.337 42.393 42.059 -0.004 0.000 1.513 215 L HN 0.895 nan 8.230 nan 0.000 0.601 216 N N 0.615 119.309 118.700 -0.011 0.000 2.521 216 N HA 0.444 5.185 4.740 0.001 0.000 0.269 216 N C -1.995 173.510 175.510 -0.008 0.000 1.079 216 N CA -0.345 52.700 53.050 -0.008 0.000 0.980 216 N CB 2.458 40.941 38.487 -0.007 0.000 1.667 216 N HN -0.125 nan 8.380 nan 0.000 0.498 217 I N 2.414 122.983 120.570 -0.001 0.000 2.534 217 I HA 0.398 4.569 4.170 0.001 0.000 0.288 217 I C -0.832 175.302 176.117 0.028 0.000 1.077 217 I CA -0.259 61.043 61.300 0.004 0.000 1.051 217 I CB 1.972 39.964 38.000 -0.014 0.000 1.234 217 I HN 0.303 nan 8.210 nan 0.000 0.425 218 K N 6.874 127.313 120.400 0.065 0.000 2.541 218 K HA 0.645 4.966 4.320 0.001 0.000 0.250 218 K C -1.172 175.535 176.600 0.178 0.000 0.950 218 K CA -0.541 55.817 56.287 0.118 0.000 0.805 218 K CB 2.609 35.186 32.500 0.128 0.000 1.166 218 K HN 0.466 nan 8.250 nan 0.000 0.430 219 I N 4.843 125.489 120.570 0.127 0.000 2.412 219 I HA 0.232 4.403 4.170 0.001 0.000 0.279 219 I C -0.523 175.670 176.117 0.128 0.000 1.063 219 I CA -0.888 60.450 61.300 0.064 0.000 1.193 219 I CB -0.095 37.891 38.000 -0.024 0.000 1.370 219 I HN 0.565 nan 8.210 nan 0.000 0.479 220 Y N 2.423 122.771 120.300 0.081 0.000 2.568 220 Y HA 0.656 5.207 4.550 0.002 0.000 0.327 220 Y C 0.493 176.533 175.900 0.233 0.000 1.163 220 Y CA -1.219 56.951 58.100 0.118 0.000 1.219 220 Y CB 0.718 39.216 38.460 0.064 0.000 1.308 220 Y HN 0.252 nan 8.280 nan 0.000 0.503 221 T N 1.119 115.867 114.554 0.324 0.000 2.897 221 T HA 0.269 4.620 4.350 0.001 0.000 0.294 221 T C -0.060 174.634 174.700 -0.009 0.000 1.004 221 T CA -0.126 62.040 62.100 0.110 0.000 1.106 221 T CB 0.434 69.345 68.868 0.071 0.000 0.949 221 T HN 0.735 nan 8.240 nan 0.000 0.520 222 I N 3.109 123.552 120.570 -0.213 0.000 4.456 222 I HA 0.480 4.651 4.170 0.001 0.000 0.329 222 I C 1.036 177.066 176.117 -0.146 0.000 1.313 222 I CA 0.455 61.686 61.300 -0.116 0.000 1.205 222 I CB 0.435 38.355 38.000 -0.134 0.000 1.179 222 I HN 0.831 nan 8.210 nan 0.000 0.419 223 G N -0.805 107.833 108.800 -0.270 0.000 3.418 223 G HA2 0.573 4.534 3.960 0.001 0.000 0.179 223 G HA3 0.573 4.534 3.960 0.001 0.000 0.179 223 G C 0.355 175.099 174.900 -0.260 0.000 1.212 223 G CA 0.404 45.375 45.100 -0.215 0.000 0.935 223 G HN 0.104 nan 8.290 nan 0.000 0.716 224 A N -0.517 122.155 122.820 -0.247 0.000 1.995 224 A HA 0.501 4.821 4.320 0.001 0.000 0.200 224 A C -0.845 176.611 177.584 -0.213 0.000 1.566 224 A CA 1.198 53.121 52.037 -0.191 0.000 0.895 224 A CB -0.523 18.428 19.000 -0.082 0.000 1.046 224 A HN 0.375 nan 8.150 nan 0.000 0.523 225 P HA 0.182 nan 4.420 nan 0.000 0.267 225 P C -0.336 176.891 177.300 -0.121 0.000 1.289 225 P CA 0.033 63.116 63.100 -0.028 0.000 0.866 225 P CB 0.248 31.954 31.700 0.010 0.000 1.309 226 R N 0.305 120.583 120.500 -0.370 0.000 2.312 226 R HA 0.567 4.907 4.340 0.001 0.000 0.311 226 R C -0.776 175.162 176.300 -0.603 0.000 1.004 226 R CA -0.326 55.592 56.100 -0.304 0.000 0.902 226 R CB 0.600 30.779 30.300 -0.203 0.000 1.073 226 R HN 0.044 nan 8.270 nan 0.000 0.457 227 Y N 0.360 120.599 120.300 -0.101 0.000 2.588 227 Y HA 0.414 4.965 4.550 0.001 0.000 0.343 227 Y C -0.233 175.527 175.900 -0.234 0.000 1.065 227 Y CA -1.199 56.800 58.100 -0.168 0.000 1.038 227 Y CB 2.349 40.730 38.460 -0.133 0.000 1.297 227 Y HN 0.466 nan 8.280 nan 0.000 0.467 228 R N 1.368 121.709 120.500 -0.264 0.000 2.451 228 R HA 0.722 5.063 4.340 0.001 0.000 0.307 228 R C -2.166 173.929 176.300 -0.342 0.000 0.965 228 R CA -0.541 55.353 56.100 -0.344 0.000 0.865 228 R CB 1.107 31.133 30.300 -0.456 0.000 1.174 228 R HN 0.550 nan 8.270 nan 0.000 0.455 229 V N 4.129 123.959 119.914 -0.140 0.000 2.530 229 V HA 0.230 4.351 4.120 0.001 0.000 0.282 229 V C -0.404 175.680 176.094 -0.017 0.000 1.048 229 V CA -0.143 62.116 62.300 -0.069 0.000 0.997 229 V CB 1.368 33.162 31.823 -0.048 0.000 0.987 229 V HN 0.759 nan 8.190 nan 0.000 0.477 230 D N 3.271 123.698 120.400 0.045 0.000 2.471 230 D HA 0.485 5.126 4.640 0.001 0.000 0.245 230 D C -0.698 175.620 176.300 0.030 0.000 1.116 230 D CA -0.076 53.968 54.000 0.074 0.000 0.853 230 D CB 2.034 42.942 40.800 0.180 0.000 1.123 230 D HN 0.264 nan 8.370 nan 0.000 0.540 231 V N 2.518 122.430 119.914 -0.004 0.000 2.398 231 V HA 0.525 4.646 4.120 0.001 0.000 0.286 231 V C 0.057 176.135 176.094 -0.027 0.000 1.026 231 V CA -0.742 61.538 62.300 -0.034 0.000 0.868 231 V CB 1.896 33.672 31.823 -0.078 0.000 0.982 231 V HN 0.247 nan 8.190 nan 0.000 0.443 232 V N 3.643 123.541 119.914 -0.027 0.000 2.531 232 V HA 0.964 5.085 4.120 0.001 0.000 0.301 232 V C 0.415 176.494 176.094 -0.025 0.000 1.034 232 V CA -0.092 62.196 62.300 -0.019 0.000 0.865 232 V CB 1.574 33.392 31.823 -0.009 0.000 0.995 232 V HN 1.063 nan 8.190 nan 0.000 0.424 233 G N 1.466 110.254 108.800 -0.021 0.000 2.677 233 G HA2 0.530 4.491 3.960 0.001 0.000 0.291 233 G HA3 0.530 4.491 3.960 0.001 0.000 0.291 233 G C -0.057 174.841 174.900 -0.004 0.000 1.435 233 G CA 0.123 45.214 45.100 -0.014 0.000 0.826 233 G HN 0.689 nan 8.290 nan 0.000 0.491 234 T N -1.526 113.031 114.554 0.005 0.000 3.418 234 T HA 0.347 4.698 4.350 0.001 0.000 0.239 234 T C 0.258 174.965 174.700 0.013 0.000 0.905 234 T CA -0.332 61.773 62.100 0.009 0.000 0.929 234 T CB -0.778 68.097 68.868 0.012 0.000 1.121 234 T HN 0.593 nan 8.240 nan 0.000 0.608 235 N N 0.694 119.401 118.700 0.011 0.000 2.999 235 N HA 0.153 4.893 4.740 0.001 0.000 0.244 235 N C -2.944 172.574 175.510 0.013 0.000 1.106 235 N CA -1.200 51.860 53.050 0.017 0.000 1.018 235 N CB 1.942 40.448 38.487 0.031 0.000 1.600 235 N HN -0.185 nan 8.380 nan 0.000 0.621 236 P HA -0.084 nan 4.420 nan 0.000 0.222 236 P C 0.799 178.108 177.300 0.016 0.000 1.147 236 P CA 0.831 63.935 63.100 0.008 0.000 0.790 236 P CB 0.249 31.953 31.700 0.007 0.000 0.780 237 K N -0.308 120.108 120.400 0.027 0.000 2.555 237 K HA -0.040 4.281 4.320 0.001 0.000 0.193 237 K C 1.077 177.716 176.600 0.065 0.000 1.032 237 K CA 0.887 57.199 56.287 0.042 0.000 1.004 237 K CB 0.090 32.616 32.500 0.043 0.000 0.804 237 K HN 0.375 nan 8.250 nan 0.000 0.496 238 E N -1.094 119.136 120.200 0.051 0.000 2.606 238 E HA 0.126 4.477 4.350 0.001 0.000 0.224 238 E C 1.353 177.922 176.600 -0.051 0.000 0.930 238 E CA -0.013 56.416 56.400 0.047 0.000 1.125 238 E CB 0.618 30.369 29.700 0.084 0.000 1.123 238 E HN 0.120 nan 8.360 nan 0.000 0.522 239 A N 1.196 123.999 122.820 -0.028 0.000 1.829 239 A HA -0.180 4.141 4.320 0.001 0.000 0.216 239 A C 2.175 179.728 177.584 -0.053 0.000 1.207 239 A CA 1.960 53.972 52.037 -0.043 0.000 0.622 239 A CB -0.709 18.279 19.000 -0.019 0.000 0.846 239 A HN 0.166 nan 8.150 nan 0.000 0.447 240 S N -1.046 114.638 115.700 -0.027 0.000 2.558 240 S HA 0.020 4.491 4.470 0.001 0.000 0.217 240 S C 1.639 176.230 174.600 -0.016 0.000 0.975 240 S CA 0.697 58.883 58.200 -0.023 0.000 0.912 240 S CB -0.373 62.822 63.200 -0.009 0.000 0.776 240 S HN 0.553 nan 8.310 nan 0.000 0.526 241 E N 0.820 121.016 120.200 -0.007 0.000 2.076 241 E HA 0.010 4.361 4.350 0.001 0.000 0.190 241 E C 2.262 178.867 176.600 0.009 0.000 0.979 241 E CA 0.940 57.361 56.400 0.036 0.000 0.807 241 E CB -0.158 29.602 29.700 0.100 0.000 0.761 241 E HN 0.559 nan 8.360 nan 0.000 0.454 242 A N 1.355 124.076 122.820 -0.164 0.000 1.929 242 A HA -0.103 4.218 4.320 0.001 0.000 0.216 242 A C 2.144 179.618 177.584 -0.183 0.000 1.176 242 A CA 0.581 52.383 52.037 -0.391 0.000 0.628 242 A CB -0.412 18.081 19.000 -0.846 0.000 0.816 242 A HN 0.186 nan 8.150 nan 0.000 0.444 243 L N 0.740 121.889 121.223 -0.124 0.000 1.990 243 L HA -0.219 4.122 4.340 0.001 0.000 0.213 243 L C 1.785 178.630 176.870 -0.042 0.000 1.072 243 L CA 2.565 57.361 54.840 -0.073 0.000 0.755 243 L CB -0.902 41.126 42.059 -0.051 0.000 0.889 243 L HN 0.351 nan 8.230 nan 0.000 0.432 244 N N -0.703 117.983 118.700 -0.023 0.000 2.205 244 N HA -0.225 4.516 4.740 0.001 0.000 0.186 244 N C 1.783 177.295 175.510 0.005 0.000 1.015 244 N CA 1.285 54.332 53.050 -0.005 0.000 0.862 244 N CB -0.306 38.185 38.487 0.007 0.000 0.986 244 N HN 0.515 nan 8.380 nan 0.000 0.429 245 Q N 0.762 120.571 119.800 0.014 0.000 2.050 245 Q HA 0.009 4.350 4.340 0.001 0.000 0.202 245 Q C 1.813 177.823 176.000 0.017 0.000 0.980 245 Q CA 1.328 57.155 55.803 0.039 0.000 0.840 245 Q CB -0.297 28.501 28.738 0.099 0.000 0.898 245 Q HN 0.421 nan 8.270 nan 0.000 0.424 246 I N -0.010 120.555 120.570 -0.009 0.000 2.076 246 I HA -0.291 3.880 4.170 0.001 0.000 0.237 246 I C 2.251 178.357 176.117 -0.018 0.000 1.059 246 I CA 1.405 62.694 61.300 -0.018 0.000 1.317 246 I CB -0.500 37.477 38.000 -0.038 0.000 1.037 246 I HN 0.237 nan 8.210 nan 0.000 0.398 247 I N 0.226 120.783 120.570 -0.022 0.000 2.315 247 I HA -0.334 3.837 4.170 0.001 0.000 0.251 247 I C 2.759 178.869 176.117 -0.013 0.000 1.125 247 I CA 1.444 62.731 61.300 -0.021 0.000 1.392 247 I CB -0.435 37.554 38.000 -0.019 0.000 1.065 247 I HN 0.280 nan 8.210 nan 0.000 0.424 248 S N 0.794 116.491 115.700 -0.005 0.000 2.371 248 S HA -0.145 4.326 4.470 0.001 0.000 0.224 248 S C 1.684 176.283 174.600 -0.001 0.000 1.029 248 S CA 1.624 59.825 58.200 0.000 0.000 0.978 248 S CB -0.359 62.846 63.200 0.009 0.000 0.833 248 S HN 0.501 nan 8.310 nan 0.000 0.466 249 N N 0.551 119.251 118.700 0.000 0.000 2.188 249 N HA 0.028 4.769 4.740 0.001 0.000 0.184 249 N C 1.739 177.242 175.510 -0.012 0.000 1.018 249 N CA 1.201 54.250 53.050 -0.002 0.000 0.858 249 N CB -0.199 38.290 38.487 0.004 0.000 0.989 249 N HN 0.320 nan 8.380 nan 0.000 0.426 250 L N 1.017 122.228 121.223 -0.020 0.000 1.989 250 L HA -0.185 4.156 4.340 0.001 0.000 0.211 250 L C 2.197 179.050 176.870 -0.027 0.000 1.071 250 L CA 1.156 55.976 54.840 -0.033 0.000 0.749 250 L CB -0.471 41.561 42.059 -0.046 0.000 0.890 250 L HN 0.207 nan 8.230 nan 0.000 0.431 251 I N -0.262 120.296 120.570 -0.019 0.000 2.208 251 I HA -0.333 3.838 4.170 0.001 0.000 0.245 251 I C 2.732 178.843 176.117 -0.011 0.000 1.097 251 I CA 1.385 62.677 61.300 -0.013 0.000 1.363 251 I CB -0.319 37.676 38.000 -0.008 0.000 1.051 251 I HN 0.296 nan 8.210 nan 0.000 0.413 252 K N 1.746 122.141 120.400 -0.008 0.000 1.969 252 K HA -0.197 4.124 4.320 0.001 0.000 0.216 252 K C 2.120 178.716 176.600 -0.008 0.000 1.048 252 K CA 1.886 58.170 56.287 -0.006 0.000 0.948 252 K CB -0.201 32.297 32.500 -0.003 0.000 0.726 252 K HN 0.194 nan 8.250 nan 0.000 0.442 253 I N 0.775 121.338 120.570 -0.011 0.000 2.286 253 I HA -0.178 3.993 4.170 0.001 0.000 0.248 253 I C 2.525 178.633 176.117 -0.015 0.000 1.115 253 I CA 1.318 62.611 61.300 -0.013 0.000 1.392 253 I CB -0.709 37.281 38.000 -0.015 0.000 1.065 253 I HN 0.455 nan 8.210 nan 0.000 0.418 254 G N 1.280 110.069 108.800 -0.019 0.000 2.418 254 G HA2 -0.211 3.750 3.960 0.001 0.000 0.217 254 G HA3 -0.211 3.750 3.960 0.001 0.000 0.217 254 G C 1.463 176.355 174.900 -0.013 0.000 1.158 254 G CA 0.340 45.428 45.100 -0.020 0.000 0.771 254 G HN 0.357 nan 8.290 nan 0.000 0.545 255 K N 0.549 120.943 120.400 -0.010 0.000 2.706 255 K HA 0.138 4.459 4.320 0.001 0.000 0.217 255 K C 0.713 177.310 176.600 -0.006 0.000 1.019 255 K CA 0.321 56.605 56.287 -0.006 0.000 1.181 255 K CB 0.129 32.626 32.500 -0.005 0.000 0.940 255 K HN 0.435 nan 8.250 nan 0.000 0.491 256 E N -0.396 119.800 120.200 -0.007 0.000 2.653 256 E HA 0.021 4.372 4.350 0.001 0.000 0.218 256 E C 0.248 176.845 176.600 -0.007 0.000 0.911 256 E CA 0.050 56.446 56.400 -0.006 0.000 1.355 256 E CB 0.825 30.522 29.700 -0.006 0.000 1.314 256 E HN 0.115 nan 8.360 nan 0.000 0.686 257 E N 0.917 121.111 120.200 -0.009 0.000 2.624 257 E HA 0.151 4.502 4.350 0.001 0.000 0.210 257 E C -0.349 176.246 176.600 -0.008 0.000 0.997 257 E CA -0.137 56.258 56.400 -0.009 0.000 0.999 257 E CB 0.562 30.254 29.700 -0.013 0.000 1.040 257 E HN 0.122 nan 8.360 nan 0.000 0.469 258 N N -0.015 118.681 118.700 -0.007 0.000 2.818 258 N HA -0.126 4.615 4.740 0.001 0.000 0.250 258 N C -0.690 174.817 175.510 -0.005 0.000 1.108 258 N CA 0.626 53.673 53.050 -0.005 0.000 0.745 258 N CB -1.623 36.862 38.487 -0.003 0.000 1.104 258 N HN -0.020 nan 8.380 nan 0.000 0.557 259 V N 0.416 120.325 119.914 -0.009 0.000 2.349 259 V HA 0.263 4.384 4.120 0.001 0.000 0.284 259 V C -0.035 176.053 176.094 -0.010 0.000 1.014 259 V CA -0.819 61.474 62.300 -0.011 0.000 0.826 259 V CB 2.045 33.855 31.823 -0.022 0.000 1.009 259 V HN -0.004 nan 8.190 nan 0.000 0.431 260 D N 4.333 124.732 120.400 -0.002 0.000 2.339 260 D HA 0.553 5.194 4.640 0.001 0.000 0.241 260 D C -0.636 175.665 176.300 0.003 0.000 1.183 260 D CA 0.092 54.092 54.000 0.000 0.000 0.859 260 D CB 0.816 41.619 40.800 0.004 0.000 1.067 260 D HN 0.374 nan 8.370 nan 0.000 0.484 261 I N 2.271 122.839 120.570 -0.003 0.000 2.433 261 I HA 0.352 4.523 4.170 0.001 0.000 0.292 261 I C -0.202 175.916 176.117 0.001 0.000 1.001 261 I CA -0.547 60.753 61.300 -0.001 0.000 1.119 261 I CB 1.998 39.986 38.000 -0.020 0.000 1.289 261 I HN 0.308 nan 8.210 nan 0.000 0.438 262 S N 5.125 120.831 115.700 0.009 0.000 2.614 262 S HA 0.570 5.041 4.470 0.001 0.000 0.288 262 S C -0.654 173.950 174.600 0.007 0.000 1.137 262 S CA -0.833 57.370 58.200 0.005 0.000 0.992 262 S CB 1.591 64.795 63.200 0.006 0.000 1.026 262 S HN 0.534 nan 8.310 nan 0.000 0.486 263 V N 4.654 124.569 119.914 0.001 0.000 2.485 263 V HA 0.258 4.379 4.120 0.001 0.000 0.287 263 V C 0.122 176.215 176.094 -0.001 0.000 1.022 263 V CA -0.131 62.168 62.300 -0.000 0.000 1.067 263 V CB 0.578 32.399 31.823 -0.004 0.000 0.967 263 V HN 0.825 nan 8.190 nan 0.000 0.479 264 V N 7.623 127.537 119.914 -0.001 0.000 2.415 264 V HA 0.075 4.196 4.120 0.001 0.000 0.252 264 V C 1.530 177.622 176.094 -0.004 0.000 1.043 264 V CA 0.979 63.278 62.300 -0.003 0.000 1.149 264 V CB -0.287 31.532 31.823 -0.007 0.000 1.143 264 V HN 1.087 nan 8.190 nan 0.000 0.478 265 K N 2.954 123.352 120.400 -0.003 0.000 2.972 265 K HA 0.462 4.783 4.320 0.001 0.000 0.257 265 K C 0.403 177.001 176.600 -0.004 0.000 1.118 265 K CA 0.944 57.229 56.287 -0.003 0.000 1.142 265 K CB -0.874 31.625 32.500 -0.002 0.000 1.252 265 K HN 0.945 nan 8.250 nan 0.000 0.266 266 K N 0.000 120.397 120.400 -0.005 0.000 2.780 266 K HA 0.000 4.321 4.320 0.001 0.000 0.191 266 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 266 K CB 0.000 32.496 32.500 -0.006 0.000 1.064 266 K HN 0.000 nan 8.250 nan 0.000 0.543