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 3cvt_1_C DATA FIRST_RESID 1 DATA SEQUENCE MYTLNWQPPY DWSWMLGFLA ARAVSSVETV ADSYYARSLA VGEYRGVVTA DATA SEQUENCE IPDIARHTLH INLSAGLEPV AAECLAKMSR LFDLQCNPQI VNGALGRLGA DATA SEQUENCE ARPGLRLPGC VDAFEQGVRA ILGQLVSVAM AAKLTARVAQ LYGERLDDFP DATA SEQUENCE EYICFPTPQR LAAADPQALK ALGMPLKRAE ALIHLANAAL EGTLPMTIPG DATA SEQUENCE DVEQAMKTLQ TFPGIGRWTA NYFALRGWQA KDVFLPDDYL IKQRFPGMTP DATA SEQUENCE AQIRRYAERW KPWRSYALLH IWYTEGWQPD EA 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 0.000 176.235 176.300 -0.108 0.000 1.140 1 M CA 0.000 55.260 55.300 -0.067 0.000 0.988 1 M CB 0.000 32.506 32.600 -0.157 0.000 1.302 2 Y N 3.802 124.132 120.300 0.050 0.000 2.307 2 Y HA 0.649 5.201 4.550 0.004 0.000 0.324 2 Y C 0.514 176.425 175.900 0.017 0.000 1.238 2 Y CA 0.761 58.881 58.100 0.033 0.000 1.280 2 Y CB 1.225 39.703 38.460 0.029 0.000 1.248 2 Y HN 0.311 nan 8.280 nan 0.000 0.508 3 T N 1.356 116.000 114.554 0.151 0.000 2.886 3 T HA 0.770 5.123 4.350 0.004 0.000 0.292 3 T C -1.193 173.511 174.700 0.007 0.000 1.012 3 T CA -0.905 61.185 62.100 -0.016 0.000 0.982 3 T CB 0.932 69.720 68.868 -0.133 0.000 1.018 3 T HN 0.504 nan 8.240 nan 0.000 0.451 4 L N 3.168 124.380 121.223 -0.018 0.000 2.410 4 L HA 0.551 4.894 4.340 0.004 0.000 0.270 4 L C -0.421 176.481 176.870 0.053 0.000 0.983 4 L CA -1.099 53.768 54.840 0.046 0.000 0.822 4 L CB 2.164 44.283 42.059 0.101 0.000 1.285 4 L HN 0.923 nan 8.230 nan 0.000 0.409 5 N N 0.725 119.462 118.700 0.062 0.000 2.485 5 N HA 0.664 5.406 4.740 0.004 0.000 0.280 5 N C -0.916 174.716 175.510 0.204 0.000 1.205 5 N CA -0.633 52.449 53.050 0.053 0.000 0.959 5 N CB 1.298 39.780 38.487 -0.008 0.000 1.206 5 N HN 0.528 nan 8.380 nan 0.000 0.545 6 W N -1.574 119.783 121.300 0.095 0.000 3.098 6 W HA 0.600 5.262 4.660 0.004 0.000 0.367 6 W C -1.518 174.995 176.519 -0.011 0.000 1.163 6 W CA -0.955 56.442 57.345 0.086 0.000 1.113 6 W CB 0.698 30.264 29.460 0.177 0.000 1.501 6 W HN 0.419 nan 8.180 nan 0.000 0.598 7 Q N 2.137 122.233 119.800 0.493 0.000 2.314 7 Q HA 0.498 4.841 4.340 0.004 0.000 0.259 7 Q C -2.342 173.930 176.000 0.454 0.000 0.951 7 Q CA -1.972 53.971 55.803 0.234 0.000 0.909 7 Q CB 1.718 30.519 28.738 0.105 0.000 1.236 7 Q HN 0.051 nan 8.270 nan 0.000 0.444 8 P HA 0.212 nan 4.420 nan 0.000 0.278 8 P C -2.523 174.865 177.300 0.146 0.000 1.238 8 P CA -1.173 62.120 63.100 0.322 0.000 0.794 8 P CB 0.477 32.294 31.700 0.194 0.000 0.955 9 P HA 0.256 nan 4.420 nan 0.000 0.286 9 P C -1.720 175.643 177.300 0.106 0.000 1.261 9 P CA -0.275 62.920 63.100 0.158 0.000 0.821 9 P CB 0.781 32.517 31.700 0.059 0.000 1.013 10 Y N 0.976 121.259 120.300 -0.029 0.000 2.331 10 Y HA 0.225 4.777 4.550 0.003 0.000 0.326 10 Y C -0.423 175.267 175.900 -0.350 0.000 1.020 10 Y CA -0.940 56.917 58.100 -0.406 0.000 1.136 10 Y CB 1.356 39.204 38.460 -1.019 0.000 1.157 10 Y HN 0.272 nan 8.280 nan 0.000 0.444 11 D N 5.391 125.662 120.400 -0.215 0.000 2.558 11 D HA 0.004 4.646 4.640 0.004 0.000 0.221 11 D C 0.366 176.713 176.300 0.080 0.000 1.143 11 D CA 0.099 54.090 54.000 -0.015 0.000 1.010 11 D CB 0.053 40.818 40.800 -0.058 0.000 1.068 11 D HN 0.782 nan 8.370 nan 0.000 0.511 12 W N 1.396 122.850 121.300 0.257 0.000 2.374 12 W HA -0.172 4.489 4.660 0.003 0.000 0.288 12 W C 2.706 179.312 176.519 0.145 0.000 1.218 12 W CA 0.496 57.938 57.345 0.162 0.000 1.245 12 W CB -0.172 29.257 29.460 -0.051 0.000 1.126 12 W HN 0.280 nan 8.180 nan 0.000 0.545 13 S N -0.525 115.378 115.700 0.338 0.000 2.359 13 S HA -0.283 4.190 4.470 0.004 0.000 0.224 13 S C 1.534 176.274 174.600 0.234 0.000 1.035 13 S CA 1.790 60.142 58.200 0.253 0.000 1.018 13 S CB -0.720 62.609 63.200 0.216 0.000 0.876 13 S HN 0.441 nan 8.310 nan 0.000 0.448 14 W N 1.320 122.653 121.300 0.055 0.000 2.378 14 W HA -0.100 4.563 4.660 0.005 0.000 0.313 14 W C 2.267 178.791 176.519 0.009 0.000 1.197 14 W CA 1.904 59.251 57.345 0.003 0.000 1.304 14 W CB -0.679 28.723 29.460 -0.097 0.000 1.148 14 W HN 0.360 nan 8.180 nan 0.000 0.494 15 M N 0.564 120.230 119.600 0.110 0.000 2.082 15 M HA -0.223 4.259 4.480 0.004 0.000 0.258 15 M C 1.957 178.254 176.300 -0.006 0.000 1.069 15 M CA 1.988 57.246 55.300 -0.070 0.000 1.102 15 M CB -1.113 31.526 32.600 0.065 0.000 1.336 15 M HN 0.162 nan 8.290 nan 0.000 0.404 16 L N -1.168 120.146 121.223 0.151 0.000 2.093 16 L HA -0.069 4.273 4.340 0.004 0.000 0.208 16 L C 2.462 179.372 176.870 0.066 0.000 1.085 16 L CA 1.156 56.100 54.840 0.172 0.000 0.755 16 L CB -1.528 40.658 42.059 0.212 0.000 0.904 16 L HN 0.540 nan 8.230 nan 0.000 0.435 17 G N -0.137 108.661 108.800 -0.004 0.000 2.421 17 G HA2 -0.330 3.632 3.960 0.004 0.000 0.216 17 G HA3 -0.330 3.632 3.960 0.004 0.000 0.216 17 G C 1.469 176.301 174.900 -0.114 0.000 1.171 17 G CA 0.597 45.669 45.100 -0.047 0.000 0.775 17 G HN 0.271 nan 8.290 nan 0.000 0.543 18 F N 1.461 121.133 119.950 -0.463 0.000 2.065 18 F HA -0.081 4.447 4.527 0.003 0.000 0.298 18 F C 2.458 178.101 175.800 -0.262 0.000 1.112 18 F CA 1.528 59.227 58.000 -0.502 0.000 1.212 18 F CB -0.340 38.071 39.000 -0.981 0.000 0.975 18 F HN 0.047 nan 8.300 nan 0.000 0.476 19 L N -0.232 121.074 121.223 0.139 0.000 2.201 19 L HA -0.156 4.187 4.340 0.004 0.000 0.212 19 L C 2.712 179.621 176.870 0.065 0.000 1.105 19 L CA 0.898 55.811 54.840 0.122 0.000 0.775 19 L CB -1.171 40.946 42.059 0.096 0.000 0.913 19 L HN 0.289 nan 8.230 nan 0.000 0.440 20 A N 0.227 123.066 122.820 0.032 0.000 1.898 20 A HA -0.100 4.222 4.320 0.004 0.000 0.216 20 A C 2.562 180.126 177.584 -0.033 0.000 1.181 20 A CA 1.506 53.556 52.037 0.021 0.000 0.620 20 A CB -0.593 18.415 19.000 0.013 0.000 0.819 20 A HN 0.364 nan 8.150 nan 0.000 0.442 21 A N -0.190 122.569 122.820 -0.101 0.000 1.972 21 A HA -0.123 4.199 4.320 0.004 0.000 0.219 21 A C 2.107 179.616 177.584 -0.126 0.000 1.169 21 A CA 1.463 53.421 52.037 -0.131 0.000 0.635 21 A CB -0.320 18.556 19.000 -0.206 0.000 0.810 21 A HN 0.544 nan 8.150 nan 0.000 0.446 22 R N -0.510 119.906 120.500 -0.140 0.000 2.362 22 R HA 0.382 4.724 4.340 0.004 0.000 0.227 22 R C 0.576 176.880 176.300 0.006 0.000 0.905 22 R CA 0.265 56.313 56.100 -0.087 0.000 1.067 22 R CB 0.034 30.252 30.300 -0.138 0.000 1.078 22 R HN 0.398 nan 8.270 nan 0.000 0.516 23 A N 1.236 124.075 122.820 0.030 0.000 2.540 23 A HA 0.171 4.493 4.320 0.004 0.000 0.239 23 A C 0.244 177.870 177.584 0.070 0.000 1.061 23 A CA 0.004 52.088 52.037 0.078 0.000 0.758 23 A CB 0.421 19.465 19.000 0.073 0.000 0.991 23 A HN 0.049 nan 8.150 nan 0.000 0.502 24 V N 3.780 123.758 119.914 0.106 0.000 2.333 24 V HA 0.156 4.278 4.120 0.004 0.000 0.274 24 V C 0.585 176.731 176.094 0.086 0.000 1.028 24 V CA -0.388 61.977 62.300 0.108 0.000 0.851 24 V CB 0.786 32.718 31.823 0.183 0.000 1.000 24 V HN 0.942 nan 8.190 nan 0.000 0.456 25 S N 3.916 119.643 115.700 0.045 0.000 2.642 25 S HA 0.071 4.543 4.470 0.004 0.000 0.308 25 S C 1.219 175.833 174.600 0.024 0.000 1.255 25 S CA 0.694 58.904 58.200 0.018 0.000 1.057 25 S CB 0.291 63.491 63.200 -0.001 0.000 0.785 25 S HN 1.092 nan 8.310 nan 0.000 0.500 26 S N 0.209 115.907 115.700 -0.003 0.000 2.596 26 S HA -0.163 4.309 4.470 0.004 0.000 0.260 26 S C 0.919 175.601 174.600 0.137 0.000 1.282 26 S CA 0.999 59.199 58.200 0.001 0.000 1.357 26 S CB -1.228 61.978 63.200 0.011 0.000 1.674 26 S HN 0.550 nan 8.310 nan 0.000 0.641 27 V N 0.311 120.333 119.914 0.181 0.000 2.854 27 V HA 0.246 4.369 4.120 0.004 0.000 0.236 27 V C 0.711 176.980 176.094 0.292 0.000 1.157 27 V CA 0.874 63.335 62.300 0.269 0.000 1.187 27 V CB 0.245 32.223 31.823 0.258 0.000 0.949 27 V HN 0.464 nan 8.190 nan 0.000 0.488 28 E N -0.294 120.021 120.200 0.192 0.000 2.263 28 E HA 0.620 4.972 4.350 0.004 0.000 0.264 28 E C -1.161 175.473 176.600 0.056 0.000 0.923 28 E CA -0.419 56.035 56.400 0.089 0.000 0.802 28 E CB 2.081 31.816 29.700 0.058 0.000 1.228 28 E HN 0.079 nan 8.360 nan 0.000 0.417 29 T N 1.056 115.580 114.554 -0.050 0.000 2.965 29 T HA 0.311 4.663 4.350 0.004 0.000 0.306 29 T C -1.086 173.488 174.700 -0.209 0.000 0.991 29 T CA -0.573 61.488 62.100 -0.066 0.000 1.001 29 T CB 0.852 69.744 68.868 0.040 0.000 0.984 29 T HN 0.165 nan 8.240 nan 0.000 0.446 30 V N 2.910 122.741 119.914 -0.139 0.000 2.357 30 V HA 0.846 4.969 4.120 0.004 0.000 0.284 30 V C 0.386 176.361 176.094 -0.198 0.000 1.018 30 V CA -0.733 61.497 62.300 -0.117 0.000 0.841 30 V CB 1.055 32.936 31.823 0.097 0.000 0.991 30 V HN 1.030 nan 8.190 nan 0.000 0.437 31 A N 2.927 125.506 122.820 -0.402 0.000 2.284 31 A HA 0.666 4.988 4.320 0.004 0.000 0.317 31 A C 0.616 178.141 177.584 -0.099 0.000 1.120 31 A CA -0.442 51.413 52.037 -0.304 0.000 0.900 31 A CB 0.641 19.311 19.000 -0.550 0.000 1.319 31 A HN 0.686 nan 8.150 nan 0.000 0.494 32 D N -0.216 120.181 120.400 -0.005 0.000 2.317 32 D HA -0.015 4.627 4.640 0.004 0.000 0.211 32 D C 1.642 177.989 176.300 0.079 0.000 0.966 32 D CA 1.813 55.846 54.000 0.054 0.000 0.876 32 D CB 0.183 41.021 40.800 0.064 0.000 0.927 32 D HN 0.485 nan 8.370 nan 0.000 0.519 33 S N -1.451 114.308 115.700 0.099 0.000 2.632 33 S HA 0.147 4.619 4.470 0.004 0.000 0.237 33 S C 0.147 174.840 174.600 0.155 0.000 1.037 33 S CA -0.687 57.577 58.200 0.107 0.000 1.009 33 S CB 0.088 63.359 63.200 0.118 0.000 0.974 33 S HN 0.286 nan 8.310 nan 0.000 0.544 34 Y N -1.040 119.274 120.300 0.023 0.000 2.609 34 Y HA 0.780 5.332 4.550 0.003 0.000 0.336 34 Y C -1.591 174.403 175.900 0.157 0.000 1.129 34 Y CA -2.158 55.965 58.100 0.037 0.000 1.040 34 Y CB 0.545 39.014 38.460 0.015 0.000 1.310 34 Y HN 0.078 nan 8.280 nan 0.000 0.460 35 Y N 1.923 122.291 120.300 0.114 0.000 2.499 35 Y HA 0.917 5.469 4.550 0.003 0.000 0.347 35 Y C -1.234 174.808 175.900 0.237 0.000 0.987 35 Y CA -0.688 57.480 58.100 0.113 0.000 1.044 35 Y CB 2.013 40.667 38.460 0.323 0.000 1.245 35 Y HN 1.169 nan 8.280 nan 0.000 0.461 36 A N 5.411 127.865 122.820 -0.611 0.000 2.605 36 A HA 0.887 5.209 4.320 0.004 0.000 0.294 36 A C -1.561 175.743 177.584 -0.466 0.000 1.062 36 A CA -0.786 51.068 52.037 -0.305 0.000 0.682 36 A CB 1.734 20.789 19.000 0.092 0.000 1.278 36 A HN 1.014 nan 8.150 nan 0.000 0.410 37 R N -0.646 119.634 120.500 -0.367 0.000 2.764 37 R HA 0.724 5.066 4.340 0.004 0.000 0.276 37 R C -0.516 175.484 176.300 -0.499 0.000 1.021 37 R CA -0.168 55.731 56.100 -0.335 0.000 0.870 37 R CB 0.613 30.827 30.300 -0.143 0.000 1.293 37 R HN 1.290 nan 8.270 nan 0.000 0.469 38 S N 0.363 115.853 115.700 -0.349 0.000 2.601 38 S HA 0.634 5.107 4.470 0.004 0.000 0.271 38 S C -0.293 174.255 174.600 -0.087 0.000 1.305 38 S CA -0.652 57.389 58.200 -0.264 0.000 1.022 38 S CB 1.086 64.260 63.200 -0.044 0.000 0.940 38 S HN 0.492 nan 8.310 nan 0.000 0.525 39 L N 1.212 122.400 121.223 -0.058 0.000 2.482 39 L HA 0.765 5.108 4.340 0.004 0.000 0.263 39 L C -0.813 176.086 176.870 0.049 0.000 0.957 39 L CA -0.227 54.619 54.840 0.010 0.000 0.836 39 L CB 1.894 43.949 42.059 -0.007 0.000 1.324 39 L HN 1.100 nan 8.230 nan 0.000 0.406 40 A N 3.731 126.601 122.820 0.082 0.000 2.386 40 A HA 0.892 5.214 4.320 0.004 0.000 0.311 40 A C -1.578 176.071 177.584 0.108 0.000 1.068 40 A CA -0.539 51.559 52.037 0.102 0.000 0.743 40 A CB 1.966 21.033 19.000 0.111 0.000 1.258 40 A HN 0.491 nan 8.150 nan 0.000 0.429 41 V N 2.712 122.707 119.914 0.136 0.000 2.516 41 V HA 0.600 4.723 4.120 0.004 0.000 0.271 41 V C 0.865 177.067 176.094 0.179 0.000 0.992 41 V CA 0.397 62.784 62.300 0.145 0.000 0.857 41 V CB 0.010 31.918 31.823 0.142 0.000 1.047 41 V HN 2.296 nan 8.190 nan 0.000 0.455 42 G N 4.446 113.309 108.800 0.105 0.000 2.536 42 G HA2 -0.227 3.735 3.960 0.004 0.000 0.280 42 G HA3 -0.227 3.735 3.960 0.004 0.000 0.280 42 G C 0.429 175.322 174.900 -0.011 0.000 1.152 42 G CA 0.521 45.653 45.100 0.052 0.000 0.970 42 G HN 0.559 nan 8.290 nan 0.000 0.549 43 E N 0.576 120.685 120.200 -0.152 0.000 2.474 43 E HA 0.232 4.584 4.350 0.004 0.000 0.195 43 E C -0.053 176.396 176.600 -0.252 0.000 1.039 43 E CA 0.087 56.364 56.400 -0.204 0.000 0.881 43 E CB 0.093 29.636 29.700 -0.261 0.000 0.970 43 E HN 0.447 nan 8.360 nan 0.000 0.486 44 Y N 1.018 121.340 120.300 0.037 0.000 2.404 44 Y HA 0.293 4.858 4.550 0.025 0.000 0.344 44 Y C 0.748 176.674 175.900 0.042 0.000 0.995 44 Y CA -0.064 58.059 58.100 0.039 0.000 1.201 44 Y CB 0.625 39.104 38.460 0.032 0.000 1.151 44 Y HN -0.310 nan 8.280 nan 0.000 0.517 45 R N 1.486 122.091 120.500 0.176 0.000 2.807 45 R HA 0.851 5.193 4.340 0.004 0.000 0.276 45 R C -0.173 176.200 176.300 0.120 0.000 0.979 45 R CA -0.828 55.348 56.100 0.126 0.000 0.928 45 R CB 2.347 32.708 30.300 0.102 0.000 1.191 45 R HN 0.873 nan 8.270 nan 0.000 0.471 46 G N 0.182 109.014 108.800 0.055 0.000 2.341 46 G HA2 0.335 4.298 3.960 0.004 0.000 0.299 46 G HA3 0.335 4.298 3.960 0.004 0.000 0.299 46 G C -1.843 172.921 174.900 -0.226 0.000 1.274 46 G CA -0.557 44.539 45.100 -0.006 0.000 0.853 46 G HN 0.351 nan 8.290 nan 0.000 0.493 47 V N -0.421 119.227 119.914 -0.443 0.000 2.769 47 V HA 0.757 4.879 4.120 0.004 0.000 0.312 47 V C -0.164 175.730 176.094 -0.333 0.000 1.058 47 V CA -0.649 61.280 62.300 -0.618 0.000 0.952 47 V CB 1.748 32.891 31.823 -1.134 0.000 1.019 47 V HN 0.735 nan 8.190 nan 0.000 0.445 48 V N 2.030 121.786 119.914 -0.265 0.000 2.604 48 V HA 0.654 4.776 4.120 0.004 0.000 0.305 48 V C -0.235 175.837 176.094 -0.036 0.000 1.043 48 V CA -0.413 61.836 62.300 -0.084 0.000 0.888 48 V CB 2.074 33.900 31.823 0.005 0.000 0.995 48 V HN 0.951 nan 8.190 nan 0.000 0.429 49 T N 3.128 117.708 114.554 0.044 0.000 2.848 49 T HA 0.764 5.116 4.350 0.004 0.000 0.285 49 T C -0.312 174.485 174.700 0.163 0.000 0.995 49 T CA -0.402 61.762 62.100 0.107 0.000 0.970 49 T CB 1.752 70.650 68.868 0.050 0.000 0.976 49 T HN 1.008 nan 8.240 nan 0.000 0.441 50 A N 3.611 126.576 122.820 0.241 0.000 2.319 50 A HA 0.818 5.140 4.320 0.004 0.000 0.310 50 A C -0.589 177.045 177.584 0.083 0.000 1.152 50 A CA -0.705 51.438 52.037 0.177 0.000 0.783 50 A CB 0.370 19.533 19.000 0.270 0.000 1.184 50 A HN 0.881 nan 8.150 nan 0.000 0.474 51 I N 4.972 125.550 120.570 0.013 0.000 2.411 51 I HA 0.335 4.507 4.170 0.004 0.000 0.284 51 I C -2.358 173.674 176.117 -0.142 0.000 1.012 51 I CA -2.143 59.132 61.300 -0.042 0.000 1.119 51 I CB 2.629 40.620 38.000 -0.015 0.000 1.261 51 I HN 0.435 nan 8.210 nan 0.000 0.448 52 P HA 0.144 nan 4.420 nan 0.000 0.287 52 P C -1.162 175.983 177.300 -0.259 0.000 1.294 52 P CA -0.185 62.521 63.100 -0.656 0.000 0.776 52 P CB 1.492 32.011 31.700 -1.968 0.000 0.889 53 D N 4.468 124.888 120.400 0.034 0.000 2.485 53 D HA 0.109 4.751 4.640 0.004 0.000 0.229 53 D C 1.394 177.773 176.300 0.131 0.000 1.101 53 D CA -0.648 53.401 54.000 0.082 0.000 0.906 53 D CB 0.166 41.076 40.800 0.184 0.000 1.019 53 D HN -0.012 nan 8.370 nan 0.000 0.516 54 I N 2.679 123.372 120.570 0.204 0.000 2.151 54 I HA -0.292 3.881 4.170 0.004 0.000 0.243 54 I C 2.383 178.571 176.117 0.120 0.000 1.080 54 I CA 1.259 62.758 61.300 0.332 0.000 1.339 54 I CB -1.754 36.420 38.000 0.289 0.000 1.039 54 I HN 0.470 nan 8.210 nan 0.000 0.409 55 A N 1.246 124.092 122.820 0.043 0.000 1.894 55 A HA -0.252 4.071 4.320 0.004 0.000 0.220 55 A C 2.271 179.769 177.584 -0.144 0.000 1.237 55 A CA 2.208 54.230 52.037 -0.025 0.000 0.660 55 A CB -0.775 18.206 19.000 -0.031 0.000 0.835 55 A HN 0.495 nan 8.150 nan 0.000 0.461 56 R N -0.829 119.531 120.500 -0.233 0.000 2.515 56 R HA 0.154 4.496 4.340 0.004 0.000 0.294 56 R C -0.094 175.665 176.300 -0.901 0.000 1.021 56 R CA 0.399 56.195 56.100 -0.506 0.000 1.081 56 R CB -0.167 29.944 30.300 -0.316 0.000 1.263 56 R HN 0.925 nan 8.270 nan 0.000 0.557 57 H N -1.740 117.019 119.070 -0.517 0.000 2.355 57 H HA -0.218 4.341 4.556 0.004 0.000 0.324 57 H C -0.780 173.518 175.328 -1.717 0.000 1.015 57 H CA 1.050 56.243 56.048 -1.426 0.000 1.101 57 H CB -2.170 26.945 29.762 -1.078 0.000 1.555 57 H HN 0.089 nan 8.280 nan 0.000 0.386 58 T N -0.376 113.637 114.554 -0.903 0.000 2.916 58 T HA 0.585 4.938 4.350 0.004 0.000 0.292 58 T C -0.887 173.779 174.700 -0.057 0.000 1.055 58 T CA -0.905 60.952 62.100 -0.405 0.000 1.009 58 T CB 1.294 69.928 68.868 -0.389 0.000 1.118 58 T HN 0.448 nan 8.240 nan 0.000 0.497 59 L N 3.583 124.781 121.223 -0.042 0.000 2.333 59 L HA 0.621 4.964 4.340 0.004 0.000 0.280 59 L C -1.283 175.454 176.870 -0.220 0.000 1.004 59 L CA -0.275 54.532 54.840 -0.055 0.000 0.820 59 L CB 1.115 43.208 42.059 0.057 0.000 1.247 59 L HN 0.788 nan 8.230 nan 0.000 0.416 60 H N 5.770 124.822 119.070 -0.030 0.000 2.488 60 H HA 0.605 5.163 4.556 0.003 0.000 0.322 60 H C -0.637 174.711 175.328 0.033 0.000 1.078 60 H CA -0.456 55.594 56.048 0.003 0.000 1.260 60 H CB 1.201 30.946 29.762 -0.029 0.000 1.425 60 H HN 0.396 nan 8.280 nan 0.000 0.471 61 I N 2.836 123.514 120.570 0.180 0.000 2.389 61 I HA 0.185 4.357 4.170 0.004 0.000 0.288 61 I C -0.017 176.224 176.117 0.206 0.000 0.999 61 I CA -0.629 60.778 61.300 0.178 0.000 1.129 61 I CB 1.162 39.262 38.000 0.168 0.000 1.288 61 I HN 0.638 nan 8.210 nan 0.000 0.444 62 N N 6.975 125.764 118.700 0.148 0.000 2.405 62 N HA 0.684 5.427 4.740 0.004 0.000 0.299 62 N C -1.609 173.969 175.510 0.113 0.000 1.075 62 N CA -0.401 52.727 53.050 0.131 0.000 0.884 62 N CB 1.533 40.060 38.487 0.067 0.000 1.194 62 N HN 0.507 nan 8.380 nan 0.000 0.491 63 L N 1.559 122.862 121.223 0.133 0.000 2.381 63 L HA 0.435 4.777 4.340 0.004 0.000 0.274 63 L C 0.297 177.218 176.870 0.085 0.000 0.988 63 L CA -1.045 53.848 54.840 0.089 0.000 0.824 63 L CB 1.763 43.888 42.059 0.110 0.000 1.263 63 L HN 0.574 nan 8.230 nan 0.000 0.410 64 S N 1.634 117.361 115.700 0.045 0.000 2.560 64 S HA 0.105 4.577 4.470 0.004 0.000 0.276 64 S C 1.383 176.065 174.600 0.136 0.000 1.350 64 S CA 0.401 58.676 58.200 0.126 0.000 1.024 64 S CB 1.179 64.436 63.200 0.095 0.000 0.864 64 S HN 0.741 nan 8.310 nan 0.000 0.536 65 A N 3.781 126.697 122.820 0.160 0.000 2.070 65 A HA 0.087 4.409 4.320 0.004 0.000 0.220 65 A C 2.116 179.775 177.584 0.125 0.000 1.159 65 A CA 1.669 53.780 52.037 0.123 0.000 0.656 65 A CB -1.349 17.715 19.000 0.107 0.000 0.800 65 A HN 1.092 nan 8.150 nan 0.000 0.453 66 G N -0.587 108.306 108.800 0.154 0.000 2.471 66 G HA2 -0.013 3.949 3.960 0.004 0.000 0.219 66 G HA3 -0.013 3.949 3.960 0.004 0.000 0.219 66 G C 1.308 176.310 174.900 0.170 0.000 1.125 66 G CA 0.877 46.081 45.100 0.173 0.000 0.775 66 G HN 0.474 nan 8.290 nan 0.000 0.548 67 L N -0.457 120.827 121.223 0.102 0.000 2.554 67 L HA 0.247 4.589 4.340 0.004 0.000 0.225 67 L C 2.368 179.217 176.870 -0.035 0.000 1.104 67 L CA -0.023 54.843 54.840 0.043 0.000 0.866 67 L CB 0.206 42.283 42.059 0.030 0.000 1.047 67 L HN 0.044 nan 8.230 nan 0.000 0.468 68 E N 1.265 121.469 120.200 0.007 0.000 2.097 68 E HA -0.197 4.156 4.350 0.004 0.000 0.196 68 E C -0.623 175.924 176.600 -0.089 0.000 1.000 68 E CA 1.699 58.103 56.400 0.007 0.000 0.804 68 E CB -0.980 28.755 29.700 0.059 0.000 0.740 68 E HN 0.292 nan 8.360 nan 0.000 0.454 69 P HA -0.093 nan 4.420 nan 0.000 0.225 69 P C 0.252 177.309 177.300 -0.405 0.000 1.148 69 P CA 1.140 64.038 63.100 -0.337 0.000 0.779 69 P CB 0.160 31.524 31.700 -0.560 0.000 0.780 70 V N -5.888 113.795 119.914 -0.385 0.000 2.909 70 V HA 0.593 4.715 4.120 0.004 0.000 0.362 70 V C 1.579 177.571 176.094 -0.169 0.000 1.356 70 V CA -0.035 62.109 62.300 -0.261 0.000 1.195 70 V CB -0.504 31.174 31.823 -0.242 0.000 1.256 70 V HN -0.072 nan 8.190 nan 0.000 0.567 71 A N 1.700 124.414 122.820 -0.176 0.000 1.896 71 A HA -0.177 4.146 4.320 0.004 0.000 0.220 71 A C 2.483 179.893 177.584 -0.289 0.000 1.206 71 A CA 3.107 54.988 52.037 -0.260 0.000 0.647 71 A CB -0.908 17.890 19.000 -0.337 0.000 0.828 71 A HN 1.283 nan 8.150 nan 0.000 0.455 72 A N -0.779 121.912 122.820 -0.215 0.000 1.883 72 A HA -0.217 4.106 4.320 0.004 0.000 0.217 72 A C 1.973 179.495 177.584 -0.103 0.000 1.186 72 A CA 1.758 53.702 52.037 -0.155 0.000 0.624 72 A CB -0.627 18.317 19.000 -0.092 0.000 0.822 72 A HN 0.646 nan 8.150 nan 0.000 0.444 73 E N -0.750 119.403 120.200 -0.080 0.000 2.118 73 E HA -0.204 4.148 4.350 0.004 0.000 0.195 73 E C 2.138 178.714 176.600 -0.040 0.000 0.992 73 E CA 1.399 57.773 56.400 -0.042 0.000 0.804 73 E CB -0.379 29.308 29.700 -0.022 0.000 0.741 73 E HN 0.706 nan 8.360 nan 0.000 0.458 74 C N 0.612 119.874 119.300 -0.063 0.000 2.425 74 C HA -0.091 4.372 4.460 0.004 0.000 0.277 74 C C 2.672 177.641 174.990 -0.035 0.000 1.280 74 C CA 0.342 59.335 59.018 -0.042 0.000 1.744 74 C CB -0.977 26.728 27.740 -0.059 0.000 1.989 74 C HN 0.374 nan 8.230 nan 0.000 0.491 75 L N 1.124 122.297 121.223 -0.084 0.000 2.056 75 L HA -0.123 4.219 4.340 0.004 0.000 0.207 75 L C 2.896 179.769 176.870 0.005 0.000 1.078 75 L CA 1.596 56.405 54.840 -0.052 0.000 0.749 75 L CB -0.797 41.189 42.059 -0.121 0.000 0.901 75 L HN 0.310 nan 8.230 nan 0.000 0.433 76 A N 0.044 122.859 122.820 -0.009 0.000 1.972 76 A HA -0.203 4.119 4.320 0.004 0.000 0.219 76 A C 2.321 179.914 177.584 0.016 0.000 1.169 76 A CA 1.574 53.617 52.037 0.009 0.000 0.635 76 A CB -0.293 18.707 19.000 -0.001 0.000 0.810 76 A HN 0.315 nan 8.150 nan 0.000 0.446 77 K N -1.054 119.351 120.400 0.009 0.000 2.057 77 K HA -0.043 4.279 4.320 0.004 0.000 0.206 77 K C 2.045 178.647 176.600 0.004 0.000 1.050 77 K CA 1.394 57.681 56.287 0.000 0.000 0.935 77 K CB -0.226 32.276 32.500 0.002 0.000 0.715 77 K HN 0.317 nan 8.250 nan 0.000 0.439 78 M N 0.875 120.513 119.600 0.063 0.000 2.159 78 M HA -0.133 4.350 4.480 0.004 0.000 0.263 78 M C 2.408 178.830 176.300 0.202 0.000 1.063 78 M CA 1.724 57.118 55.300 0.157 0.000 1.110 78 M CB -1.160 31.605 32.600 0.275 0.000 1.374 78 M HN 0.160 nan 8.290 nan 0.000 0.411 79 S N -0.306 115.486 115.700 0.155 0.000 2.447 79 S HA -0.069 4.404 4.470 0.004 0.000 0.233 79 S C 2.015 176.670 174.600 0.090 0.000 1.006 79 S CA 0.675 58.972 58.200 0.163 0.000 0.957 79 S CB -0.285 62.987 63.200 0.120 0.000 0.773 79 S HN 0.473 nan 8.310 nan 0.000 0.507 80 R N -0.075 120.434 120.500 0.015 0.000 2.100 80 R HA 0.242 4.584 4.340 0.004 0.000 0.220 80 R C 2.289 178.516 176.300 -0.121 0.000 1.091 80 R CA 0.939 57.015 56.100 -0.040 0.000 0.986 80 R CB -0.459 29.811 30.300 -0.050 0.000 0.888 80 R HN 0.440 nan 8.270 nan 0.000 0.444 81 L N -0.232 120.867 121.223 -0.207 0.000 2.156 81 L HA -0.018 4.324 4.340 0.004 0.000 0.208 81 L C 0.969 177.521 176.870 -0.530 0.000 1.095 81 L CA 1.765 56.338 54.840 -0.444 0.000 0.770 81 L CB -0.017 41.638 42.059 -0.674 0.000 0.914 81 L HN -0.025 nan 8.230 nan 0.000 0.439 82 F N -0.342 119.590 119.950 -0.030 0.000 2.664 82 F HA 0.250 4.779 4.527 0.004 0.000 0.303 82 F C 0.774 176.591 175.800 0.029 0.000 1.092 82 F CA -0.522 57.486 58.000 0.012 0.000 1.305 82 F CB -0.620 38.462 39.000 0.137 0.000 1.054 82 F HN 0.067 nan 8.300 nan 0.000 0.565 83 D N 1.068 121.530 120.400 0.104 0.000 2.692 83 D HA -0.227 4.415 4.640 0.004 0.000 0.233 83 D C 0.949 177.335 176.300 0.142 0.000 1.172 83 D CA 0.421 54.460 54.000 0.064 0.000 0.636 83 D CB -0.936 39.847 40.800 -0.029 0.000 1.028 83 D HN 0.352 nan 8.370 nan 0.000 0.419 84 L N -0.224 121.130 121.223 0.219 0.000 2.465 84 L HA -0.145 4.198 4.340 0.004 0.000 0.224 84 L C 2.492 179.472 176.870 0.185 0.000 1.145 84 L CA 1.156 56.158 54.840 0.269 0.000 0.834 84 L CB -0.421 41.813 42.059 0.290 0.000 0.944 84 L HN 0.303 nan 8.230 nan 0.000 0.451 85 Q N -0.446 119.424 119.800 0.118 0.000 2.389 85 Q HA -0.034 4.308 4.340 0.004 0.000 0.204 85 Q C 1.183 177.207 176.000 0.041 0.000 0.944 85 Q CA 0.251 56.101 55.803 0.078 0.000 0.908 85 Q CB -0.833 27.944 28.738 0.065 0.000 1.002 85 Q HN 0.350 nan 8.270 nan 0.000 0.493 86 C N 2.366 121.679 119.300 0.022 0.000 2.563 86 C HA 0.122 4.585 4.460 0.004 0.000 0.411 86 C C 0.164 175.089 174.990 -0.109 0.000 1.386 86 C CA -0.089 58.883 59.018 -0.076 0.000 1.703 86 C CB -0.671 26.994 27.740 -0.124 0.000 2.596 86 C HN 0.623 nan 8.230 nan 0.000 0.605 87 N N 6.695 125.272 118.700 -0.206 0.000 2.816 87 N HA 0.268 5.010 4.740 0.004 0.000 0.236 87 N C -1.158 174.180 175.510 -0.286 0.000 1.076 87 N CA -1.671 51.268 53.050 -0.184 0.000 0.902 87 N CB 1.288 39.682 38.487 -0.154 0.000 1.149 87 N HN 0.566 nan 8.380 nan 0.000 0.506 88 P HA -0.243 nan 4.420 nan 0.000 0.218 88 P C 0.939 178.081 177.300 -0.264 0.000 1.150 88 P CA 1.390 64.311 63.100 -0.300 0.000 0.841 88 P CB 0.608 32.187 31.700 -0.202 0.000 0.784 89 Q N -0.370 119.317 119.800 -0.187 0.000 2.030 89 Q HA -0.138 4.204 4.340 0.004 0.000 0.204 89 Q C 2.561 178.456 176.000 -0.175 0.000 0.986 89 Q CA 1.382 57.097 55.803 -0.145 0.000 0.843 89 Q CB -0.554 28.126 28.738 -0.096 0.000 0.904 89 Q HN 0.314 nan 8.270 nan 0.000 0.420 90 I N 0.190 120.631 120.570 -0.215 0.000 2.163 90 I HA -0.285 3.887 4.170 0.004 0.000 0.243 90 I C 2.319 178.216 176.117 -0.367 0.000 1.085 90 I CA 1.021 62.186 61.300 -0.225 0.000 1.347 90 I CB -0.360 37.504 38.000 -0.227 0.000 1.044 90 I HN 0.060 nan 8.210 nan 0.000 0.408 91 V N 1.066 120.592 119.914 -0.647 0.000 2.244 91 V HA -0.255 3.867 4.120 0.004 0.000 0.244 91 V C 2.087 177.963 176.094 -0.364 0.000 1.042 91 V CA 1.956 63.783 62.300 -0.787 0.000 1.006 91 V CB -0.857 30.294 31.823 -1.120 0.000 0.641 91 V HN 0.443 nan 8.190 nan 0.000 0.446 92 N N 0.855 119.370 118.700 -0.308 0.000 2.348 92 N HA -0.124 4.618 4.740 0.004 0.000 0.185 92 N C 1.759 177.207 175.510 -0.103 0.000 1.019 92 N CA 1.545 54.487 53.050 -0.180 0.000 0.880 92 N CB -0.393 37.990 38.487 -0.174 0.000 0.965 92 N HN 0.581 nan 8.380 nan 0.000 0.437 93 G N 0.137 108.876 108.800 -0.101 0.000 2.430 93 G HA2 0.009 3.971 3.960 0.004 0.000 0.216 93 G HA3 0.009 3.971 3.960 0.004 0.000 0.216 93 G C 1.352 176.269 174.900 0.029 0.000 1.146 93 G CA 0.704 45.784 45.100 -0.033 0.000 0.793 93 G HN 0.396 nan 8.290 nan 0.000 0.537 94 A N -0.393 122.462 122.820 0.059 0.000 2.275 94 A HA 0.553 4.876 4.320 0.004 0.000 0.212 94 A C 1.899 179.616 177.584 0.221 0.000 1.201 94 A CA 0.072 52.217 52.037 0.181 0.000 0.843 94 A CB -0.007 19.205 19.000 0.353 0.000 0.873 94 A HN 0.321 nan 8.150 nan 0.000 0.492 95 L N -2.191 119.113 121.223 0.134 0.000 2.672 95 L HA 0.286 4.628 4.340 0.004 0.000 0.236 95 L C 1.727 178.676 176.870 0.133 0.000 1.092 95 L CA 0.437 55.371 54.840 0.158 0.000 0.887 95 L CB -0.207 41.872 42.059 0.033 0.000 1.168 95 L HN 0.541 nan 8.230 nan 0.000 0.502 96 G N 2.240 111.082 108.800 0.071 0.000 2.583 96 G HA2 -0.467 3.496 3.960 0.004 0.000 0.292 96 G HA3 -0.467 3.496 3.960 0.004 0.000 0.292 96 G C 0.784 175.697 174.900 0.021 0.000 1.203 96 G CA 0.946 46.080 45.100 0.056 0.000 0.987 96 G HN 0.424 nan 8.290 nan 0.000 0.554 97 R N 0.008 120.542 120.500 0.057 0.000 2.105 97 R HA 0.103 4.446 4.340 0.004 0.000 0.239 97 R C 2.619 178.923 176.300 0.007 0.000 1.135 97 R CA 2.341 58.465 56.100 0.039 0.000 0.967 97 R CB -1.077 29.272 30.300 0.082 0.000 0.861 97 R HN 1.003 nan 8.270 nan 0.000 0.442 98 L N 0.734 121.991 121.223 0.056 0.000 2.089 98 L HA -0.012 4.331 4.340 0.004 0.000 0.213 98 L C 1.271 177.921 176.870 -0.367 0.000 1.079 98 L CA 2.333 57.154 54.840 -0.031 0.000 0.758 98 L CB -0.880 41.163 42.059 -0.027 0.000 0.891 98 L HN 0.460 nan 8.230 nan 0.000 0.433 99 G N -2.450 106.097 108.800 -0.422 0.000 4.699 99 G HA2 0.510 4.472 3.960 0.004 0.000 0.308 99 G HA3 0.510 4.472 3.960 0.004 0.000 0.308 99 G C 0.522 175.191 174.900 -0.385 0.000 1.399 99 G CA 0.278 44.916 45.100 -0.771 0.000 1.221 99 G HN 0.535 nan 8.290 nan 0.000 0.596 100 A N 0.673 123.327 122.820 -0.277 0.000 1.988 100 A HA 0.632 4.955 4.320 0.004 0.000 0.201 100 A C 2.493 179.999 177.584 -0.129 0.000 1.410 100 A CA 1.395 53.342 52.037 -0.150 0.000 0.832 100 A CB -0.417 18.534 19.000 -0.080 0.000 0.981 100 A HN 0.785 nan 8.150 nan 0.000 0.492 101 A N 0.479 123.224 122.820 -0.125 0.000 1.940 101 A HA -0.099 4.224 4.320 0.004 0.000 0.219 101 A C 1.332 178.866 177.584 -0.084 0.000 1.176 101 A CA 1.469 53.461 52.037 -0.075 0.000 0.631 101 A CB -0.284 18.691 19.000 -0.042 0.000 0.814 101 A HN 0.535 nan 8.150 nan 0.000 0.446 102 R N -1.069 119.344 120.500 -0.144 0.000 2.687 102 R HA 0.230 4.572 4.340 0.004 0.000 0.264 102 R C -2.566 173.644 176.300 -0.150 0.000 1.715 102 R CA -1.244 54.773 56.100 -0.139 0.000 1.633 102 R CB 0.679 30.874 30.300 -0.175 0.000 1.353 102 R HN 0.208 nan 8.270 nan 0.000 0.653 103 P HA -0.079 nan 4.420 nan 0.000 0.230 103 P C 0.922 178.107 177.300 -0.191 0.000 1.158 103 P CA 0.949 63.958 63.100 -0.151 0.000 0.769 103 P CB 0.374 32.002 31.700 -0.122 0.000 0.807 104 G N 0.175 108.853 108.800 -0.203 0.000 2.920 104 G HA2 -0.004 3.958 3.960 0.004 0.000 0.208 104 G HA3 -0.004 3.958 3.960 0.004 0.000 0.208 104 G C 0.635 175.244 174.900 -0.485 0.000 1.159 104 G CA -0.220 44.716 45.100 -0.274 0.000 0.784 104 G HN 0.191 nan 8.290 nan 0.000 0.535 105 L N 1.341 122.271 121.223 -0.489 0.000 2.593 105 L HA 0.177 4.519 4.340 0.004 0.000 0.287 105 L C -0.299 176.188 176.870 -0.637 0.000 1.243 105 L CA 0.923 55.321 54.840 -0.736 0.000 0.890 105 L CB 0.303 41.941 42.059 -0.703 0.000 1.134 105 L HN 0.094 nan 8.230 nan 0.000 0.502 106 R N 3.795 123.941 120.500 -0.590 0.000 2.837 106 R HA 0.435 4.778 4.340 0.004 0.000 0.271 106 R C -1.141 175.046 176.300 -0.188 0.000 0.993 106 R CA -1.118 54.746 56.100 -0.394 0.000 0.931 106 R CB 1.567 31.458 30.300 -0.683 0.000 1.206 106 R HN 0.501 nan 8.270 nan 0.000 0.474 107 L N 3.782 124.914 121.223 -0.151 0.000 2.278 107 L HA 0.409 4.752 4.340 0.004 0.000 0.287 107 L C -2.225 174.466 176.870 -0.300 0.000 1.072 107 L CA -1.619 53.053 54.840 -0.280 0.000 0.819 107 L CB 0.702 42.500 42.059 -0.435 0.000 1.176 107 L HN 0.324 nan 8.230 nan 0.000 0.435 108 P HA 0.220 nan 4.420 nan 0.000 0.269 108 P C 0.127 177.202 177.300 -0.375 0.000 1.252 108 P CA 0.003 62.802 63.100 -0.502 0.000 0.780 108 P CB 0.738 31.840 31.700 -0.998 0.000 0.829 109 G N 2.467 111.070 108.800 -0.329 0.000 2.783 109 G HA2 0.481 4.443 3.960 0.004 0.000 0.182 109 G HA3 0.481 4.443 3.960 0.004 0.000 0.182 109 G C -0.259 174.466 174.900 -0.291 0.000 1.516 109 G CA -0.075 44.850 45.100 -0.290 0.000 1.079 109 G HN 0.661 nan 8.290 nan 0.000 0.573 110 C N -4.069 115.076 119.300 -0.259 0.000 3.336 110 C HA 0.691 5.154 4.460 0.004 0.000 0.339 110 C C 0.812 175.691 174.990 -0.186 0.000 1.468 110 C CA -0.225 58.654 59.018 -0.232 0.000 1.287 110 C CB 1.170 28.776 27.740 -0.223 0.000 1.682 110 C HN 0.675 nan 8.230 nan 0.000 0.451 111 V N 0.682 120.508 119.914 -0.147 0.000 3.661 111 V HA 0.306 4.428 4.120 0.004 0.000 0.271 111 V C -0.211 175.853 176.094 -0.050 0.000 1.315 111 V CA 1.775 64.023 62.300 -0.087 0.000 1.072 111 V CB -0.276 31.517 31.823 -0.050 0.000 0.830 111 V HN 0.988 nan 8.190 nan 0.000 0.443 112 D N -1.904 118.455 120.400 -0.068 0.000 2.931 112 D HA 0.501 5.143 4.640 0.004 0.000 0.215 112 D C 0.541 176.839 176.300 -0.002 0.000 1.297 112 D CA 0.328 54.324 54.000 -0.006 0.000 0.892 112 D CB 1.888 42.702 40.800 0.022 0.000 1.642 112 D HN 0.000 nan 8.370 nan 0.000 0.560 113 A N 3.042 125.915 122.820 0.089 0.000 1.930 113 A HA -0.039 4.284 4.320 0.004 0.000 0.217 113 A C 1.827 179.579 177.584 0.281 0.000 1.175 113 A CA 0.959 53.095 52.037 0.164 0.000 0.627 113 A CB -0.708 18.462 19.000 0.284 0.000 0.815 113 A HN 0.619 nan 8.150 nan 0.000 0.443 114 F N 1.088 121.117 119.950 0.131 0.000 2.134 114 F HA -0.144 4.388 4.527 0.008 0.000 0.299 114 F C 2.073 177.912 175.800 0.066 0.000 1.097 114 F CA 2.026 60.091 58.000 0.108 0.000 1.264 114 F CB -0.399 38.661 39.000 0.100 0.000 1.001 114 F HN 0.452 nan 8.300 nan 0.000 0.479 115 E N -0.183 119.864 120.200 -0.255 0.000 2.038 115 E HA -0.342 4.010 4.350 0.004 0.000 0.195 115 E C 2.239 178.562 176.600 -0.461 0.000 1.000 115 E CA 1.491 57.512 56.400 -0.632 0.000 0.803 115 E CB -0.383 28.799 29.700 -0.864 0.000 0.750 115 E HN 0.419 nan 8.360 nan 0.000 0.448 116 Q N 0.113 119.761 119.800 -0.252 0.000 2.234 116 Q HA -0.092 4.250 4.340 0.004 0.000 0.206 116 Q C 1.822 177.824 176.000 0.004 0.000 0.980 116 Q CA 1.821 57.541 55.803 -0.138 0.000 0.869 116 Q CB -0.700 27.937 28.738 -0.167 0.000 0.912 116 Q HN 0.401 nan 8.270 nan 0.000 0.436 117 G N -1.023 107.781 108.800 0.007 0.000 2.402 117 G HA2 -0.161 3.801 3.960 0.004 0.000 0.216 117 G HA3 -0.161 3.801 3.960 0.004 0.000 0.216 117 G C 1.392 176.194 174.900 -0.163 0.000 1.162 117 G CA 0.852 45.872 45.100 -0.134 0.000 0.777 117 G HN 0.308 nan 8.290 nan 0.000 0.539 118 V N 0.585 120.339 119.914 -0.266 0.000 2.427 118 V HA -0.125 3.997 4.120 0.004 0.000 0.248 118 V C 2.900 179.014 176.094 0.034 0.000 1.051 118 V CA 1.803 64.029 62.300 -0.124 0.000 1.048 118 V CB -0.456 31.313 31.823 -0.090 0.000 0.666 118 V HN 0.284 nan 8.190 nan 0.000 0.456 119 R N 0.229 120.749 120.500 0.033 0.000 2.073 119 R HA -0.112 4.231 4.340 0.004 0.000 0.234 119 R C 2.505 178.909 176.300 0.173 0.000 1.134 119 R CA 1.495 57.659 56.100 0.107 0.000 0.952 119 R CB -0.672 29.664 30.300 0.059 0.000 0.850 119 R HN 0.519 nan 8.270 nan 0.000 0.433 120 A N 1.321 124.252 122.820 0.185 0.000 1.892 120 A HA -0.193 4.129 4.320 0.004 0.000 0.218 120 A C 2.168 179.924 177.584 0.286 0.000 1.188 120 A CA 1.466 53.690 52.037 0.311 0.000 0.631 120 A CB -0.592 18.547 19.000 0.232 0.000 0.822 120 A HN 0.209 nan 8.150 nan 0.000 0.447 121 I N -0.506 120.163 120.570 0.165 0.000 2.179 121 I HA -0.243 3.929 4.170 0.004 0.000 0.242 121 I C 2.266 178.462 176.117 0.133 0.000 1.088 121 I CA 1.208 62.595 61.300 0.145 0.000 1.357 121 I CB -0.329 37.721 38.000 0.083 0.000 1.051 121 I HN 0.274 nan 8.210 nan 0.000 0.409 122 L N 0.372 121.663 121.223 0.114 0.000 2.275 122 L HA -0.086 4.257 4.340 0.004 0.000 0.215 122 L C 2.371 179.291 176.870 0.083 0.000 1.119 122 L CA 1.018 55.910 54.840 0.087 0.000 0.790 122 L CB -0.824 41.289 42.059 0.089 0.000 0.919 122 L HN 0.317 nan 8.230 nan 0.000 0.443 123 G N -1.003 107.883 108.800 0.143 0.000 2.848 123 G HA2 -0.055 3.907 3.960 0.004 0.000 0.208 123 G HA3 -0.055 3.907 3.960 0.004 0.000 0.208 123 G C 0.625 175.558 174.900 0.055 0.000 1.152 123 G CA -0.311 44.868 45.100 0.132 0.000 0.789 123 G HN 0.331 nan 8.290 nan 0.000 0.531 124 Q N -0.525 119.299 119.800 0.040 0.000 2.330 124 Q HA 0.340 4.682 4.340 0.004 0.000 0.279 124 Q C 0.947 176.800 176.000 -0.244 0.000 1.024 124 Q CA -0.205 55.491 55.803 -0.179 0.000 0.900 124 Q CB 1.271 29.974 28.738 -0.059 0.000 1.221 124 Q HN 0.126 nan 8.270 nan 0.000 0.396 125 L N 1.905 122.889 121.223 -0.400 0.000 3.447 125 L HA -0.364 3.978 4.340 0.004 0.000 0.337 125 L C 0.414 177.124 176.870 -0.266 0.000 4.145 125 L CA 2.374 57.016 54.840 -0.331 0.000 1.229 125 L CB -1.860 40.060 42.059 -0.231 0.000 3.307 125 L HN 0.617 nan 8.230 nan 0.000 0.751 126 V N -0.518 119.287 119.914 -0.182 0.000 3.566 126 V HA 0.459 4.581 4.120 0.004 0.000 0.301 126 V C 1.111 177.117 176.094 -0.145 0.000 1.105 126 V CA -0.088 62.128 62.300 -0.141 0.000 1.142 126 V CB 0.446 32.216 31.823 -0.089 0.000 1.107 126 V HN 1.008 nan 8.190 nan 0.000 0.481 127 S N 0.331 115.961 115.700 -0.116 0.000 2.645 127 S HA 0.333 4.806 4.470 0.004 0.000 0.266 127 S C 0.898 175.440 174.600 -0.096 0.000 1.258 127 S CA -0.070 58.064 58.200 -0.109 0.000 0.990 127 S CB 1.247 64.393 63.200 -0.089 0.000 0.967 127 S HN 0.862 nan 8.310 nan 0.000 0.556 128 V N 1.588 121.436 119.914 -0.109 0.000 2.332 128 V HA -0.212 3.911 4.120 0.004 0.000 0.248 128 V C 2.950 178.996 176.094 -0.080 0.000 1.055 128 V CA 2.457 64.691 62.300 -0.110 0.000 1.038 128 V CB -1.773 29.953 31.823 -0.162 0.000 0.651 128 V HN 1.017 nan 8.190 nan 0.000 0.450 129 A N -0.879 121.896 122.820 -0.075 0.000 1.969 129 A HA -0.234 4.088 4.320 0.004 0.000 0.218 129 A C 2.120 179.679 177.584 -0.041 0.000 1.169 129 A CA 2.253 54.257 52.037 -0.055 0.000 0.635 129 A CB -0.477 18.492 19.000 -0.052 0.000 0.810 129 A HN 0.477 nan 8.150 nan 0.000 0.445 130 M N 0.193 119.765 119.600 -0.046 0.000 2.123 130 M HA 0.125 4.608 4.480 0.004 0.000 0.263 130 M C 2.161 178.448 176.300 -0.023 0.000 1.069 130 M CA 1.467 56.745 55.300 -0.037 0.000 1.133 130 M CB -0.919 31.653 32.600 -0.048 0.000 1.356 130 M HN 0.343 nan 8.290 nan 0.000 0.415 131 A N 0.171 122.977 122.820 -0.023 0.000 1.873 131 A HA -0.067 4.255 4.320 0.004 0.000 0.218 131 A C 2.432 180.028 177.584 0.020 0.000 1.193 131 A CA 2.693 54.733 52.037 0.005 0.000 0.629 131 A CB -1.647 17.360 19.000 0.012 0.000 0.826 131 A HN 0.663 nan 8.150 nan 0.000 0.447 132 A N -0.284 122.541 122.820 0.007 0.000 1.892 132 A HA -0.260 4.062 4.320 0.004 0.000 0.218 132 A C 2.167 179.764 177.584 0.021 0.000 1.188 132 A CA 2.412 54.461 52.037 0.019 0.000 0.631 132 A CB -0.575 18.424 19.000 -0.002 0.000 0.822 132 A HN 0.619 nan 8.150 nan 0.000 0.447 133 K N -0.996 119.406 120.400 0.004 0.000 2.002 133 K HA -0.155 4.168 4.320 0.004 0.000 0.209 133 K C 1.953 178.557 176.600 0.006 0.000 1.048 133 K CA 1.549 57.836 56.287 0.001 0.000 0.930 133 K CB -0.349 32.145 32.500 -0.010 0.000 0.714 133 K HN 0.282 nan 8.250 nan 0.000 0.438 134 L N 1.610 122.837 121.223 0.008 0.000 1.990 134 L HA -0.203 4.140 4.340 0.004 0.000 0.213 134 L C 2.065 178.951 176.870 0.026 0.000 1.072 134 L CA 2.237 57.086 54.840 0.014 0.000 0.755 134 L CB -1.165 40.903 42.059 0.015 0.000 0.889 134 L HN 0.301 nan 8.230 nan 0.000 0.432 135 T N -0.150 114.432 114.554 0.048 0.000 2.759 135 T HA -0.175 4.177 4.350 0.004 0.000 0.269 135 T C 1.906 176.623 174.700 0.030 0.000 1.042 135 T CA 1.261 63.403 62.100 0.071 0.000 1.140 135 T CB -0.596 68.359 68.868 0.145 0.000 0.864 135 T HN 0.526 nan 8.240 nan 0.000 0.455 136 A N 2.028 124.865 122.820 0.029 0.000 1.902 136 A HA -0.137 4.186 4.320 0.004 0.000 0.217 136 A C 2.413 179.985 177.584 -0.020 0.000 1.181 136 A CA 1.283 53.325 52.037 0.009 0.000 0.623 136 A CB -0.458 18.549 19.000 0.011 0.000 0.818 136 A HN 0.428 nan 8.150 nan 0.000 0.443 137 R N -0.684 119.805 120.500 -0.018 0.000 2.115 137 R HA -0.046 4.296 4.340 0.004 0.000 0.230 137 R C 1.956 178.227 176.300 -0.048 0.000 1.111 137 R CA 1.323 57.402 56.100 -0.034 0.000 0.976 137 R CB -0.520 29.766 30.300 -0.024 0.000 0.870 137 R HN 0.416 nan 8.270 nan 0.000 0.445 138 V N 1.150 121.051 119.914 -0.023 0.000 2.427 138 V HA -0.200 3.923 4.120 0.004 0.000 0.248 138 V C 2.491 178.556 176.094 -0.048 0.000 1.051 138 V CA 1.868 64.176 62.300 0.015 0.000 1.048 138 V CB -0.644 31.203 31.823 0.039 0.000 0.666 138 V HN 0.355 nan 8.190 nan 0.000 0.456 139 A N -0.382 122.356 122.820 -0.136 0.000 1.877 139 A HA -0.294 4.028 4.320 0.004 0.000 0.216 139 A C 2.187 179.715 177.584 -0.095 0.000 1.186 139 A CA 2.109 54.038 52.037 -0.179 0.000 0.620 139 A CB -0.586 18.317 19.000 -0.161 0.000 0.822 139 A HN 0.504 nan 8.150 nan 0.000 0.443 140 Q N -0.867 118.884 119.800 -0.081 0.000 2.181 140 Q HA -0.137 4.206 4.340 0.004 0.000 0.205 140 Q C 1.790 177.714 176.000 -0.126 0.000 0.980 140 Q CA 1.796 57.553 55.803 -0.077 0.000 0.862 140 Q CB -0.351 28.347 28.738 -0.067 0.000 0.905 140 Q HN 0.587 nan 8.270 nan 0.000 0.429 141 L N -1.560 119.533 121.223 -0.216 0.000 2.249 141 L HA 0.049 4.392 4.340 0.004 0.000 0.207 141 L C 0.772 177.325 176.870 -0.529 0.000 1.090 141 L CA 1.393 55.985 54.840 -0.413 0.000 0.802 141 L CB 0.001 41.689 42.059 -0.620 0.000 0.947 141 L HN 0.207 nan 8.230 nan 0.000 0.453 142 Y N -0.824 119.450 120.300 -0.043 0.000 2.426 142 Y HA 0.487 5.033 4.550 -0.007 0.000 0.249 142 Y C 1.530 177.413 175.900 -0.029 0.000 1.103 142 Y CA -0.469 57.613 58.100 -0.031 0.000 1.256 142 Y CB -0.547 37.895 38.460 -0.029 0.000 1.208 142 Y HN 0.061 nan 8.280 nan 0.000 0.519 143 G N 0.677 109.511 108.800 0.057 0.000 2.594 143 G HA2 0.225 4.188 3.960 0.004 0.000 0.243 143 G HA3 0.225 4.188 3.960 0.004 0.000 0.243 143 G C -0.708 174.229 174.900 0.061 0.000 1.229 143 G CA -0.238 44.889 45.100 0.044 0.000 0.843 143 G HN 0.147 nan 8.290 nan 0.000 0.578 144 E N -0.485 119.761 120.200 0.078 0.000 2.197 144 E HA 0.421 4.773 4.350 0.004 0.000 0.281 144 E C 0.236 176.888 176.600 0.087 0.000 0.995 144 E CA -0.632 55.814 56.400 0.077 0.000 0.808 144 E CB 0.853 30.602 29.700 0.083 0.000 1.093 144 E HN 0.422 nan 8.360 nan 0.000 0.394 145 R N 3.744 124.292 120.500 0.080 0.000 2.404 145 R HA 0.410 4.753 4.340 0.004 0.000 0.291 145 R C -0.616 175.754 176.300 0.117 0.000 1.025 145 R CA -0.582 55.578 56.100 0.099 0.000 0.991 145 R CB 0.626 30.973 30.300 0.078 0.000 1.053 145 R HN 0.574 nan 8.270 nan 0.000 0.479 146 L N 4.030 125.352 121.223 0.166 0.000 2.281 146 L HA 0.139 4.481 4.340 0.004 0.000 0.285 146 L C 0.561 177.533 176.870 0.170 0.000 1.074 146 L CA -0.224 54.734 54.840 0.197 0.000 0.817 146 L CB 1.373 43.614 42.059 0.303 0.000 1.168 146 L HN 0.760 nan 8.230 nan 0.000 0.434 147 D N 0.881 121.351 120.400 0.117 0.000 2.182 147 D HA -0.162 4.480 4.640 0.004 0.000 0.201 147 D C 1.060 177.369 176.300 0.015 0.000 0.986 147 D CA 1.452 55.489 54.000 0.062 0.000 0.847 147 D CB 0.213 41.039 40.800 0.043 0.000 0.942 147 D HN 0.597 nan 8.370 nan 0.000 0.467 148 D N -1.718 118.684 120.400 0.004 0.000 2.350 148 D HA 0.082 4.724 4.640 0.004 0.000 0.213 148 D C -0.330 175.624 176.300 -0.576 0.000 1.031 148 D CA 0.299 54.140 54.000 -0.265 0.000 0.861 148 D CB 0.325 40.938 40.800 -0.312 0.000 0.926 148 D HN 0.165 nan 8.370 nan 0.000 0.520 149 F N -0.630 119.378 119.950 0.097 0.000 2.809 149 F HA 0.310 4.836 4.527 -0.002 0.000 0.369 149 F C -2.010 173.871 175.800 0.135 0.000 1.225 149 F CA -1.908 56.181 58.000 0.147 0.000 1.201 149 F CB 2.063 41.203 39.000 0.234 0.000 1.527 149 F HN -0.212 nan 8.300 nan 0.000 0.565 150 P HA -0.171 nan 4.420 nan 0.000 0.222 150 P C 1.505 178.863 177.300 0.096 0.000 1.147 150 P CA 1.119 64.286 63.100 0.112 0.000 0.790 150 P CB 0.249 31.979 31.700 0.050 0.000 0.780 151 E N -1.291 118.965 120.200 0.094 0.000 2.216 151 E HA -0.133 4.219 4.350 0.004 0.000 0.192 151 E C 0.155 176.691 176.600 -0.106 0.000 0.988 151 E CA 0.874 57.250 56.400 -0.040 0.000 0.834 151 E CB -0.692 28.936 29.700 -0.120 0.000 0.772 151 E HN 0.245 nan 8.360 nan 0.000 0.479 152 Y N 0.238 120.608 120.300 0.117 0.000 2.432 152 Y HA 0.583 5.134 4.550 0.002 0.000 0.322 152 Y C 0.268 176.217 175.900 0.082 0.000 1.246 152 Y CA -0.894 57.257 58.100 0.085 0.000 1.268 152 Y CB 1.339 39.839 38.460 0.067 0.000 1.276 152 Y HN -0.083 nan 8.280 nan 0.000 0.499 153 I N 0.750 121.499 120.570 0.299 0.000 2.722 153 I HA 0.323 4.495 4.170 0.004 0.000 0.292 153 I C -1.299 174.923 176.117 0.174 0.000 1.267 153 I CA -0.453 60.955 61.300 0.181 0.000 1.036 153 I CB 0.940 39.006 38.000 0.111 0.000 1.281 153 I HN 0.582 nan 8.210 nan 0.000 0.423 154 C N 5.754 125.141 119.300 0.145 0.000 2.652 154 C HA 0.226 4.688 4.460 0.004 0.000 0.412 154 C C 0.330 175.432 174.990 0.186 0.000 1.294 154 C CA -0.209 58.906 59.018 0.161 0.000 2.127 154 C CB -0.097 27.728 27.740 0.141 0.000 2.691 154 C HN 0.572 nan 8.230 nan 0.000 0.615 155 F N 3.964 123.978 119.950 0.106 0.000 2.563 155 F HA 0.259 4.787 4.527 0.002 0.000 0.363 155 F C -1.660 174.232 175.800 0.152 0.000 1.123 155 F CA -1.272 56.799 58.000 0.119 0.000 1.307 155 F CB 0.295 39.359 39.000 0.107 0.000 1.115 155 F HN 0.460 nan 8.300 nan 0.000 0.592 156 P HA 0.021 nan 4.420 nan 0.000 0.264 156 P C -0.759 176.760 177.300 0.364 0.000 1.183 156 P CA 0.094 63.241 63.100 0.079 0.000 0.763 156 P CB 0.353 32.030 31.700 -0.038 0.000 0.807 157 T N 0.927 115.630 114.554 0.248 0.000 2.902 157 T HA 0.333 4.686 4.350 0.004 0.000 0.280 157 T C -1.939 172.764 174.700 0.006 0.000 0.992 157 T CA -1.974 60.236 62.100 0.183 0.000 1.015 157 T CB 0.736 69.648 68.868 0.074 0.000 1.044 157 T HN 0.099 nan 8.240 nan 0.000 0.520 158 P HA -0.137 nan 4.420 nan 0.000 0.217 158 P C 1.919 179.069 177.300 -0.249 0.000 1.150 158 P CA 0.964 63.696 63.100 -0.613 0.000 0.832 158 P CB -0.019 31.199 31.700 -0.804 0.000 0.787 159 Q N -0.161 119.541 119.800 -0.162 0.000 2.112 159 Q HA -0.206 4.137 4.340 0.004 0.000 0.206 159 Q C 1.995 177.951 176.000 -0.073 0.000 0.987 159 Q CA 1.650 57.395 55.803 -0.097 0.000 0.858 159 Q CB -1.040 27.662 28.738 -0.059 0.000 0.905 159 Q HN 0.239 nan 8.270 nan 0.000 0.420 160 R N 0.737 121.206 120.500 -0.053 0.000 2.055 160 R HA 0.141 4.483 4.340 0.004 0.000 0.226 160 R C 2.562 178.751 176.300 -0.186 0.000 1.135 160 R CA 0.801 56.870 56.100 -0.052 0.000 0.959 160 R CB -0.818 29.503 30.300 0.035 0.000 0.854 160 R HN 0.220 nan 8.270 nan 0.000 0.431 161 L N 0.107 121.207 121.223 -0.206 0.000 2.191 161 L HA -0.111 4.232 4.340 0.004 0.000 0.212 161 L C 2.258 179.026 176.870 -0.169 0.000 1.103 161 L CA 1.239 55.911 54.840 -0.280 0.000 0.769 161 L CB -0.550 41.483 42.059 -0.042 0.000 0.908 161 L HN 0.243 nan 8.230 nan 0.000 0.438 162 A N -0.068 122.680 122.820 -0.121 0.000 1.969 162 A HA -0.066 4.256 4.320 0.004 0.000 0.218 162 A C 2.351 179.884 177.584 -0.084 0.000 1.169 162 A CA 1.583 53.562 52.037 -0.097 0.000 0.635 162 A CB -0.415 18.519 19.000 -0.110 0.000 0.810 162 A HN 0.392 nan 8.150 nan 0.000 0.445 163 A N -0.808 121.958 122.820 -0.091 0.000 2.238 163 A HA 0.624 4.946 4.320 0.004 0.000 0.210 163 A C 1.325 178.876 177.584 -0.055 0.000 1.179 163 A CA 0.648 52.650 52.037 -0.057 0.000 0.827 163 A CB -0.737 18.242 19.000 -0.035 0.000 0.856 163 A HN 0.928 nan 8.150 nan 0.000 0.488 164 A N 0.505 123.246 122.820 -0.130 0.000 2.507 164 A HA 0.332 4.654 4.320 0.004 0.000 0.235 164 A C -0.044 177.534 177.584 -0.009 0.000 1.070 164 A CA 0.257 52.223 52.037 -0.119 0.000 0.768 164 A CB -0.046 18.721 19.000 -0.388 0.000 1.011 164 A HN 0.351 nan 8.150 nan 0.000 0.502 165 D N 1.471 121.912 120.400 0.068 0.000 2.313 165 D HA 0.388 5.030 4.640 0.004 0.000 0.239 165 D C -1.746 174.593 176.300 0.065 0.000 1.142 165 D CA -1.916 52.121 54.000 0.062 0.000 0.847 165 D CB 1.097 41.943 40.800 0.076 0.000 1.082 165 D HN 0.085 nan 8.370 nan 0.000 0.480 166 P HA -0.213 nan 4.420 nan 0.000 0.216 166 P C 1.049 178.377 177.300 0.047 0.000 1.154 166 P CA 1.237 64.360 63.100 0.039 0.000 0.865 166 P CB 0.289 32.005 31.700 0.027 0.000 0.789 167 Q N -1.097 118.729 119.800 0.043 0.000 2.224 167 Q HA -0.019 4.324 4.340 0.004 0.000 0.203 167 Q C 2.105 178.135 176.000 0.049 0.000 0.970 167 Q CA 1.534 57.360 55.803 0.038 0.000 0.865 167 Q CB -1.132 27.623 28.738 0.028 0.000 0.922 167 Q HN 0.147 nan 8.270 nan 0.000 0.445 168 A N -0.273 122.591 122.820 0.074 0.000 1.873 168 A HA -0.128 4.195 4.320 0.004 0.000 0.215 168 A C 1.981 179.626 177.584 0.102 0.000 1.186 168 A CA 1.134 53.224 52.037 0.087 0.000 0.616 168 A CB -0.675 18.409 19.000 0.141 0.000 0.823 168 A HN 0.390 nan 8.150 nan 0.000 0.442 169 L N -0.471 120.839 121.223 0.144 0.000 2.046 169 L HA -0.195 4.147 4.340 0.004 0.000 0.208 169 L C 2.593 179.509 176.870 0.075 0.000 1.077 169 L CA 1.900 56.825 54.840 0.141 0.000 0.747 169 L CB -0.367 41.771 42.059 0.131 0.000 0.896 169 L HN 0.455 nan 8.230 nan 0.000 0.432 170 K N 0.445 120.879 120.400 0.056 0.000 2.044 170 K HA -0.240 4.082 4.320 0.004 0.000 0.210 170 K C 2.075 178.689 176.600 0.024 0.000 1.049 170 K CA 1.560 57.867 56.287 0.034 0.000 0.927 170 K CB -0.188 32.328 32.500 0.027 0.000 0.713 170 K HN 0.289 nan 8.250 nan 0.000 0.443 171 A N 1.135 123.969 122.820 0.023 0.000 2.076 171 A HA -0.109 4.214 4.320 0.004 0.000 0.220 171 A C 1.891 179.477 177.584 0.004 0.000 1.160 171 A CA 1.162 53.205 52.037 0.010 0.000 0.653 171 A CB -0.544 18.460 19.000 0.007 0.000 0.801 171 A HN 0.368 nan 8.150 nan 0.000 0.455 172 L N -1.351 119.880 121.223 0.012 0.000 2.552 172 L HA 0.149 4.492 4.340 0.004 0.000 0.227 172 L C 1.351 178.222 176.870 0.003 0.000 1.146 172 L CA 0.545 55.388 54.840 0.004 0.000 0.858 172 L CB -0.500 41.569 42.059 0.016 0.000 0.969 172 L HN 0.584 nan 8.230 nan 0.000 0.451 173 G N 1.342 110.144 108.800 0.004 0.000 2.427 173 G HA2 -0.162 3.801 3.960 0.004 0.000 0.193 173 G HA3 -0.162 3.801 3.960 0.004 0.000 0.193 173 G C -0.245 174.656 174.900 0.000 0.000 1.086 173 G CA 0.070 45.169 45.100 -0.002 0.000 0.818 173 G HN 0.308 nan 8.290 nan 0.000 0.490 174 M N -1.989 117.615 119.600 0.006 0.000 2.470 174 M HA 0.782 5.264 4.480 0.004 0.000 0.285 174 M C -3.092 173.212 176.300 0.007 0.000 1.213 174 M CA -2.291 53.013 55.300 0.007 0.000 0.901 174 M CB 1.696 34.307 32.600 0.019 0.000 1.718 174 M HN -0.093 nan 8.290 nan 0.000 0.469 175 P HA 0.043 nan 4.420 nan 0.000 0.268 175 P C 0.432 177.737 177.300 0.010 0.000 1.208 175 P CA -0.472 62.629 63.100 0.000 0.000 0.777 175 P CB 0.530 32.225 31.700 -0.007 0.000 0.875 176 L N 2.799 124.027 121.223 0.009 0.000 2.012 176 L HA -0.198 4.145 4.340 0.004 0.000 0.210 176 L C 1.873 178.753 176.870 0.017 0.000 1.073 176 L CA 2.010 56.859 54.840 0.015 0.000 0.748 176 L CB -0.781 41.285 42.059 0.011 0.000 0.891 176 L HN 0.183 nan 8.230 nan 0.000 0.431 177 K N -0.280 120.127 120.400 0.012 0.000 2.160 177 K HA -0.238 4.084 4.320 0.004 0.000 0.206 177 K C 2.304 178.918 176.600 0.024 0.000 1.047 177 K CA 1.630 57.925 56.287 0.014 0.000 0.930 177 K CB -0.448 32.056 32.500 0.007 0.000 0.720 177 K HN 0.305 nan 8.250 nan 0.000 0.450 178 R N 0.804 121.318 120.500 0.024 0.000 2.075 178 R HA -0.014 4.328 4.340 0.004 0.000 0.232 178 R C 2.137 178.465 176.300 0.046 0.000 1.126 178 R CA 1.455 57.576 56.100 0.035 0.000 0.963 178 R CB -0.449 29.867 30.300 0.027 0.000 0.858 178 R HN 0.176 nan 8.270 nan 0.000 0.435 179 A N 0.442 123.287 122.820 0.042 0.000 1.930 179 A HA -0.145 4.177 4.320 0.004 0.000 0.217 179 A C 1.907 179.521 177.584 0.049 0.000 1.175 179 A CA 1.613 53.679 52.037 0.048 0.000 0.627 179 A CB -0.423 18.605 19.000 0.047 0.000 0.815 179 A HN 0.506 nan 8.150 nan 0.000 0.443 180 E N -0.274 119.953 120.200 0.044 0.000 2.150 180 E HA -0.053 4.299 4.350 0.004 0.000 0.193 180 E C 2.293 178.940 176.600 0.078 0.000 0.985 180 E CA 0.760 57.190 56.400 0.049 0.000 0.814 180 E CB -0.247 29.471 29.700 0.031 0.000 0.752 180 E HN 0.628 nan 8.360 nan 0.000 0.466 181 A N 1.252 124.118 122.820 0.076 0.000 1.877 181 A HA -0.176 4.147 4.320 0.004 0.000 0.216 181 A C 2.177 179.850 177.584 0.147 0.000 1.186 181 A CA 1.071 53.173 52.037 0.109 0.000 0.620 181 A CB -0.662 18.390 19.000 0.087 0.000 0.822 181 A HN 0.134 nan 8.150 nan 0.000 0.443 182 L N -0.573 120.715 121.223 0.108 0.000 2.017 182 L HA -0.197 4.146 4.340 0.004 0.000 0.208 182 L C 2.504 179.452 176.870 0.130 0.000 1.073 182 L CA 1.440 56.348 54.840 0.113 0.000 0.745 182 L CB -0.579 41.526 42.059 0.077 0.000 0.894 182 L HN 0.384 nan 8.230 nan 0.000 0.432 183 I N -0.932 119.689 120.570 0.086 0.000 2.361 183 I HA -0.321 3.851 4.170 0.004 0.000 0.251 183 I C 2.551 178.703 176.117 0.059 0.000 1.133 183 I CA 1.331 62.661 61.300 0.050 0.000 1.413 183 I CB -0.405 37.608 38.000 0.021 0.000 1.073 183 I HN 0.331 nan 8.210 nan 0.000 0.424 184 H N 0.882 119.963 119.070 0.019 0.000 2.395 184 H HA -0.147 4.413 4.556 0.006 0.000 0.299 184 H C 1.979 177.320 175.328 0.022 0.000 1.070 184 H CA 1.336 57.370 56.048 -0.022 0.000 1.356 184 H CB 0.073 29.803 29.762 -0.054 0.000 1.401 184 H HN 0.168 nan 8.280 nan 0.000 0.524 185 L N 0.569 121.904 121.223 0.187 0.000 2.017 185 L HA -0.051 4.291 4.340 0.004 0.000 0.208 185 L C 2.435 179.441 176.870 0.226 0.000 1.073 185 L CA 2.021 57.021 54.840 0.267 0.000 0.745 185 L CB -1.254 40.983 42.059 0.296 0.000 0.894 185 L HN 0.382 nan 8.230 nan 0.000 0.432 186 A N -0.436 122.527 122.820 0.239 0.000 1.908 186 A HA -0.283 4.040 4.320 0.004 0.000 0.218 186 A C 2.153 179.645 177.584 -0.152 0.000 1.181 186 A CA 2.212 54.260 52.037 0.018 0.000 0.627 186 A CB -1.115 17.903 19.000 0.029 0.000 0.818 186 A HN 0.683 nan 8.150 nan 0.000 0.445 187 N N -0.241 118.365 118.700 -0.156 0.000 2.223 187 N HA -0.062 4.680 4.740 0.004 0.000 0.185 187 N C 1.848 177.227 175.510 -0.218 0.000 1.016 187 N CA 1.042 53.972 53.050 -0.200 0.000 0.863 187 N CB -0.208 38.142 38.487 -0.229 0.000 0.983 187 N HN 0.526 nan 8.380 nan 0.000 0.429 188 A N 0.935 123.605 122.820 -0.251 0.000 1.873 188 A HA 0.052 4.374 4.320 0.004 0.000 0.215 188 A C 2.309 179.874 177.584 -0.031 0.000 1.186 188 A CA 1.506 53.454 52.037 -0.148 0.000 0.616 188 A CB -0.922 18.048 19.000 -0.049 0.000 0.823 188 A HN 0.319 nan 8.150 nan 0.000 0.442 189 A N -0.032 122.772 122.820 -0.026 0.000 1.908 189 A HA -0.122 4.200 4.320 0.004 0.000 0.218 189 A C 2.184 179.704 177.584 -0.106 0.000 1.181 189 A CA 1.645 53.649 52.037 -0.055 0.000 0.627 189 A CB -0.705 18.151 19.000 -0.240 0.000 0.818 189 A HN 0.485 nan 8.150 nan 0.000 0.445 190 L N -1.041 120.088 121.223 -0.157 0.000 2.046 190 L HA -0.210 4.132 4.340 0.004 0.000 0.208 190 L C 2.661 179.486 176.870 -0.075 0.000 1.077 190 L CA 1.929 56.695 54.840 -0.124 0.000 0.747 190 L CB -0.511 41.469 42.059 -0.132 0.000 0.896 190 L HN 0.605 nan 8.230 nan 0.000 0.432 191 E N -0.084 120.074 120.200 -0.070 0.000 2.347 191 E HA -0.117 4.235 4.350 0.004 0.000 0.196 191 E C 1.369 177.961 176.600 -0.014 0.000 1.008 191 E CA 0.714 57.087 56.400 -0.045 0.000 0.852 191 E CB 0.124 29.788 29.700 -0.061 0.000 0.783 191 E HN 0.504 nan 8.360 nan 0.000 0.505 192 G N -0.274 108.527 108.800 0.002 0.000 2.157 192 G HA2 -0.234 3.728 3.960 0.004 0.000 0.239 192 G HA3 -0.234 3.728 3.960 0.004 0.000 0.239 192 G C 0.844 175.786 174.900 0.070 0.000 0.982 192 G CA 0.557 45.677 45.100 0.033 0.000 0.650 192 G HN 0.319 nan 8.290 nan 0.000 0.527 193 T N -0.154 114.452 114.554 0.087 0.000 3.113 193 T HA 0.253 4.605 4.350 0.004 0.000 0.256 193 T C 0.711 175.562 174.700 0.252 0.000 1.131 193 T CA 0.793 62.987 62.100 0.157 0.000 1.074 193 T CB 0.151 69.106 68.868 0.145 0.000 0.944 193 T HN 0.347 nan 8.240 nan 0.000 0.516 194 L N 3.213 124.571 121.223 0.226 0.000 2.264 194 L HA 0.422 4.764 4.340 0.004 0.000 0.287 194 L C -2.648 174.400 176.870 0.297 0.000 1.039 194 L CA -2.713 52.287 54.840 0.266 0.000 0.829 194 L CB 0.765 42.976 42.059 0.253 0.000 1.211 194 L HN -0.224 nan 8.230 nan 0.000 0.427 195 P HA 0.076 nan 4.420 nan 0.000 0.260 195 P C 0.245 177.839 177.300 0.490 0.000 1.207 195 P CA 0.265 63.558 63.100 0.322 0.000 0.780 195 P CB 0.368 32.216 31.700 0.248 0.000 0.789 196 M N 0.933 120.699 119.600 0.276 0.000 2.495 196 M HA 0.107 4.589 4.480 0.004 0.000 0.237 196 M C 0.653 177.059 176.300 0.177 0.000 1.131 196 M CA 0.725 56.187 55.300 0.270 0.000 1.032 196 M CB -0.377 32.329 32.600 0.177 0.000 1.513 196 M HN 0.216 nan 8.290 nan 0.000 0.488 197 T N 0.322 114.911 114.554 0.057 0.000 2.956 197 T HA 0.470 4.822 4.350 0.004 0.000 0.312 197 T C -0.784 173.714 174.700 -0.338 0.000 1.151 197 T CA -0.609 61.455 62.100 -0.061 0.000 1.024 197 T CB 1.869 70.705 68.868 -0.052 0.000 1.140 197 T HN 0.189 nan 8.240 nan 0.000 0.473 198 I N 6.769 127.116 120.570 -0.372 0.000 2.906 198 I HA 0.161 4.334 4.170 0.004 0.000 0.301 198 I C -1.682 174.105 176.117 -0.550 0.000 1.221 198 I CA -0.907 60.024 61.300 -0.615 0.000 1.435 198 I CB 0.772 38.619 38.000 -0.256 0.000 1.345 198 I HN 0.471 nan 8.210 nan 0.000 0.558 199 P HA 0.197 nan 4.420 nan 0.000 0.278 199 P C 0.409 177.533 177.300 -0.294 0.000 1.258 199 P CA -0.472 62.359 63.100 -0.448 0.000 0.811 199 P CB 1.186 32.589 31.700 -0.494 0.000 1.063 200 G N 0.437 109.125 108.800 -0.188 0.000 2.432 200 G HA2 -0.164 3.798 3.960 0.004 0.000 0.219 200 G HA3 -0.164 3.798 3.960 0.004 0.000 0.219 200 G C 0.429 175.260 174.900 -0.115 0.000 1.135 200 G CA 0.625 45.647 45.100 -0.129 0.000 0.767 200 G HN 0.569 nan 8.290 nan 0.000 0.550 201 D N 0.209 120.537 120.400 -0.120 0.000 2.460 201 D HA 0.319 4.962 4.640 0.004 0.000 0.268 201 D C 1.591 177.843 176.300 -0.080 0.000 1.153 201 D CA -0.526 53.425 54.000 -0.081 0.000 0.929 201 D CB 1.059 41.828 40.800 -0.053 0.000 1.015 201 D HN -0.059 nan 8.370 nan 0.000 0.502 202 V N 2.410 122.280 119.914 -0.074 0.000 2.453 202 V HA -0.249 3.873 4.120 0.004 0.000 0.252 202 V C 2.290 178.445 176.094 0.102 0.000 1.068 202 V CA 1.706 64.011 62.300 0.007 0.000 1.070 202 V CB -0.341 31.517 31.823 0.058 0.000 0.664 202 V HN 0.412 nan 8.190 nan 0.000 0.461 203 E N -0.226 120.005 120.200 0.051 0.000 2.028 203 E HA -0.191 4.161 4.350 0.004 0.000 0.191 203 E C 2.333 178.971 176.600 0.063 0.000 0.988 203 E CA 1.160 57.595 56.400 0.058 0.000 0.799 203 E CB -0.331 29.386 29.700 0.029 0.000 0.755 203 E HN 0.410 nan 8.360 nan 0.000 0.447 204 Q N 0.033 119.857 119.800 0.039 0.000 2.061 204 Q HA -0.124 4.218 4.340 0.004 0.000 0.204 204 Q C 2.110 178.152 176.000 0.071 0.000 0.984 204 Q CA 1.782 57.610 55.803 0.042 0.000 0.846 204 Q CB -0.763 27.986 28.738 0.018 0.000 0.902 204 Q HN 0.349 nan 8.270 nan 0.000 0.421 205 A N 0.407 123.272 122.820 0.076 0.000 1.917 205 A HA -0.215 4.107 4.320 0.004 0.000 0.219 205 A C 2.199 179.949 177.584 0.277 0.000 1.182 205 A CA 2.018 54.145 52.037 0.150 0.000 0.633 205 A CB -0.556 18.456 19.000 0.020 0.000 0.819 205 A HN 0.415 nan 8.150 nan 0.000 0.448 206 M N -1.208 118.556 119.600 0.275 0.000 2.156 206 M HA -0.109 4.374 4.480 0.004 0.000 0.264 206 M C 2.298 178.646 176.300 0.079 0.000 1.067 206 M CA 1.803 57.209 55.300 0.176 0.000 1.131 206 M CB -0.395 32.291 32.600 0.143 0.000 1.368 206 M HN 0.455 nan 8.290 nan 0.000 0.416 207 K N 0.124 120.573 120.400 0.082 0.000 2.160 207 K HA -0.150 4.172 4.320 0.004 0.000 0.206 207 K C 1.575 178.216 176.600 0.069 0.000 1.047 207 K CA 1.627 57.952 56.287 0.064 0.000 0.930 207 K CB 0.004 32.540 32.500 0.061 0.000 0.720 207 K HN 0.263 nan 8.250 nan 0.000 0.450 208 T N 1.276 115.879 114.554 0.081 0.000 2.985 208 T HA 0.005 4.357 4.350 0.004 0.000 0.266 208 T C 1.663 176.385 174.700 0.037 0.000 1.076 208 T CA 0.565 62.729 62.100 0.106 0.000 1.135 208 T CB 0.076 69.021 68.868 0.129 0.000 0.890 208 T HN 0.161 nan 8.240 nan 0.000 0.480 209 L N 0.772 121.919 121.223 -0.128 0.000 2.109 209 L HA -0.040 4.302 4.340 0.004 0.000 0.207 209 L C 2.671 179.390 176.870 -0.250 0.000 1.086 209 L CA 1.174 55.704 54.840 -0.518 0.000 0.760 209 L CB -0.462 41.335 42.059 -0.437 0.000 0.910 209 L HN 0.288 nan 8.230 nan 0.000 0.437 210 Q N -0.706 119.065 119.800 -0.049 0.000 2.439 210 Q HA -0.165 4.177 4.340 0.004 0.000 0.211 210 Q C 1.946 178.006 176.000 0.100 0.000 0.978 210 Q CA 1.695 57.517 55.803 0.031 0.000 0.897 210 Q CB -0.087 28.675 28.738 0.040 0.000 0.956 210 Q HN 0.611 nan 8.270 nan 0.000 0.483 211 T N -2.555 112.106 114.554 0.177 0.000 3.067 211 T HA 0.020 4.372 4.350 0.004 0.000 0.261 211 T C 0.361 175.202 174.700 0.235 0.000 1.110 211 T CA -0.185 62.030 62.100 0.191 0.000 1.113 211 T CB -0.033 68.957 68.868 0.203 0.000 0.917 211 T HN -0.099 nan 8.240 nan 0.000 0.499 212 F N 4.072 123.999 119.950 -0.038 0.000 2.484 212 F HA 0.372 4.900 4.527 0.002 0.000 0.360 212 F C -1.848 173.852 175.800 -0.167 0.000 1.101 212 F CA -3.146 54.778 58.000 -0.128 0.000 1.251 212 F CB 0.221 39.234 39.000 0.022 0.000 1.132 212 F HN 0.035 nan 8.300 nan 0.000 0.570 213 P HA 0.162 nan 4.420 nan 0.000 0.271 213 P C 0.671 177.980 177.300 0.016 0.000 1.216 213 P CA 0.626 63.675 63.100 -0.085 0.000 0.776 213 P CB 1.052 32.652 31.700 -0.166 0.000 0.881 214 G N 2.512 111.331 108.800 0.032 0.000 2.267 214 G HA2 -0.245 3.717 3.960 0.004 0.000 0.257 214 G HA3 -0.245 3.717 3.960 0.004 0.000 0.257 214 G C 0.096 175.041 174.900 0.076 0.000 0.998 214 G CA -0.102 45.030 45.100 0.053 0.000 0.620 214 G HN 0.527 nan 8.290 nan 0.000 0.529 215 I N 2.006 122.627 120.570 0.085 0.000 2.312 215 I HA 0.584 4.757 4.170 0.004 0.000 0.290 215 I C 1.098 177.258 176.117 0.071 0.000 1.008 215 I CA -0.078 61.265 61.300 0.071 0.000 1.226 215 I CB 1.374 39.384 38.000 0.017 0.000 1.371 215 I HN 0.199 nan 8.210 nan 0.000 0.468 216 G N 4.478 113.339 108.800 0.102 0.000 2.795 216 G HA2 0.314 4.276 3.960 0.004 0.000 0.267 216 G HA3 0.314 4.276 3.960 0.004 0.000 0.267 216 G C 0.594 175.562 174.900 0.114 0.000 1.362 216 G CA -0.535 44.628 45.100 0.106 0.000 1.048 216 G HN 0.625 nan 8.290 nan 0.000 0.547 217 R N -1.565 119.009 120.500 0.124 0.000 2.081 217 R HA -0.101 4.241 4.340 0.004 0.000 0.235 217 R C 2.107 178.492 176.300 0.142 0.000 1.131 217 R CA 1.759 57.926 56.100 0.112 0.000 0.960 217 R CB -0.335 30.031 30.300 0.110 0.000 0.856 217 R HN 0.634 nan 8.270 nan 0.000 0.436 218 W N 1.068 122.389 121.300 0.036 0.000 2.332 218 W HA -0.184 4.478 4.660 0.003 0.000 0.321 218 W C 2.003 178.568 176.519 0.077 0.000 1.219 218 W CA 2.452 59.825 57.345 0.048 0.000 1.277 218 W CB -0.759 28.719 29.460 0.030 0.000 1.161 218 W HN -0.014 nan 8.180 nan 0.000 0.476 219 T N 0.838 115.545 114.554 0.255 0.000 2.684 219 T HA -0.265 4.087 4.350 0.004 0.000 0.267 219 T C 1.904 176.566 174.700 -0.064 0.000 1.036 219 T CA 2.253 64.399 62.100 0.077 0.000 1.148 219 T CB -1.139 67.853 68.868 0.205 0.000 0.863 219 T HN 0.303 nan 8.240 nan 0.000 0.436 220 A N 2.021 124.811 122.820 -0.050 0.000 1.865 220 A HA -0.199 4.123 4.320 0.004 0.000 0.217 220 A C 2.194 179.701 177.584 -0.128 0.000 1.191 220 A CA 2.051 54.030 52.037 -0.097 0.000 0.623 220 A CB -1.032 17.933 19.000 -0.058 0.000 0.826 220 A HN 0.631 nan 8.150 nan 0.000 0.444 221 N N -1.988 116.640 118.700 -0.121 0.000 2.043 221 N HA -0.227 4.516 4.740 0.004 0.000 0.193 221 N C 1.808 177.181 175.510 -0.228 0.000 1.037 221 N CA 1.721 54.682 53.050 -0.147 0.000 0.851 221 N CB -0.331 38.079 38.487 -0.129 0.000 1.027 221 N HN 0.578 nan 8.380 nan 0.000 0.422 222 Y N 0.707 120.716 120.300 -0.485 0.000 2.274 222 Y HA -0.190 4.362 4.550 0.004 0.000 0.290 222 Y C 1.999 177.681 175.900 -0.363 0.000 1.145 222 Y CA 1.086 58.878 58.100 -0.514 0.000 1.203 222 Y CB -0.409 37.514 38.460 -0.896 0.000 0.984 222 Y HN 0.076 nan 8.280 nan 0.000 0.533 223 F N 0.192 119.842 119.950 -0.501 0.000 2.163 223 F HA -0.046 4.483 4.527 0.002 0.000 0.297 223 F C 2.285 177.615 175.800 -0.784 0.000 1.094 223 F CA 1.408 59.032 58.000 -0.626 0.000 1.290 223 F CB -0.893 37.751 39.000 -0.592 0.000 1.017 223 F HN 0.009 nan 8.300 nan 0.000 0.483 224 A N 0.785 123.117 122.820 -0.813 0.000 1.902 224 A HA -0.171 4.151 4.320 0.004 0.000 0.217 224 A C 2.318 179.635 177.584 -0.445 0.000 1.181 224 A CA 1.798 53.392 52.037 -0.739 0.000 0.623 224 A CB -1.317 17.554 19.000 -0.214 0.000 0.818 224 A HN 0.571 nan 8.150 nan 0.000 0.443 225 L N -1.171 119.801 121.223 -0.418 0.000 1.994 225 L HA -0.177 4.165 4.340 0.004 0.000 0.208 225 L C 2.775 179.385 176.870 -0.433 0.000 1.071 225 L CA 1.552 56.174 54.840 -0.364 0.000 0.745 225 L CB -0.206 41.653 42.059 -0.333 0.000 0.892 225 L HN 0.276 nan 8.230 nan 0.000 0.431 226 R N -0.748 119.393 120.500 -0.600 0.000 2.075 226 R HA 0.040 4.383 4.340 0.004 0.000 0.220 226 R C 2.100 178.081 176.300 -0.531 0.000 1.118 226 R CA 1.132 56.902 56.100 -0.550 0.000 0.986 226 R CB -0.812 29.091 30.300 -0.661 0.000 0.884 226 R HN 0.497 nan 8.270 nan 0.000 0.439 227 G N -0.621 107.703 108.800 -0.795 0.000 2.464 227 G HA2 -0.163 3.799 3.960 0.004 0.000 0.217 227 G HA3 -0.163 3.799 3.960 0.004 0.000 0.217 227 G C 0.705 175.294 174.900 -0.518 0.000 1.138 227 G CA 0.130 44.719 45.100 -0.852 0.000 0.793 227 G HN 0.282 nan 8.290 nan 0.000 0.539 228 W N -0.646 120.306 121.300 -0.579 0.000 2.975 228 W HA 0.323 4.984 4.660 0.002 0.000 0.316 228 W C 0.786 177.143 176.519 -0.270 0.000 1.131 228 W CA -0.499 56.630 57.345 -0.361 0.000 1.624 228 W CB -0.144 29.127 29.460 -0.315 0.000 1.038 228 W HN 0.246 nan 8.180 nan 0.000 0.571 229 Q N -0.535 119.197 119.800 -0.114 0.000 2.475 229 Q HA -0.165 4.177 4.340 0.004 0.000 0.280 229 Q C 0.292 176.238 176.000 -0.089 0.000 1.234 229 Q CA 0.988 56.702 55.803 -0.148 0.000 0.873 229 Q CB -2.156 26.507 28.738 -0.125 0.000 1.256 229 Q HN 0.144 nan 8.270 nan 0.000 0.475 230 A N 0.524 123.318 122.820 -0.043 0.000 2.488 230 A HA 0.237 4.559 4.320 0.004 0.000 0.249 230 A C 0.974 178.515 177.584 -0.072 0.000 1.083 230 A CA -0.080 51.951 52.037 -0.010 0.000 0.768 230 A CB 0.460 19.498 19.000 0.064 0.000 1.017 230 A HN 0.162 nan 8.150 nan 0.000 0.496 231 K N 1.144 121.533 120.400 -0.018 0.000 2.426 231 K HA 0.018 4.340 4.320 0.004 0.000 0.193 231 K C -0.237 176.389 176.600 0.044 0.000 1.028 231 K CA 0.646 56.940 56.287 0.012 0.000 1.047 231 K CB 0.149 32.866 32.500 0.362 0.000 0.821 231 K HN 0.738 nan 8.250 nan 0.000 0.513 232 D N 0.918 121.312 120.400 -0.009 0.000 2.749 232 D HA 0.095 4.737 4.640 0.004 0.000 0.338 232 D C -1.214 175.094 176.300 0.014 0.000 1.236 232 D CA -0.427 53.571 54.000 -0.004 0.000 0.845 232 D CB 0.241 40.989 40.800 -0.086 0.000 1.080 232 D HN -0.128 nan 8.370 nan 0.000 0.497 233 V N -1.380 118.541 119.914 0.012 0.000 2.841 233 V HA 0.712 4.834 4.120 0.004 0.000 0.310 233 V C -0.890 175.238 176.094 0.056 0.000 1.090 233 V CA -0.999 61.318 62.300 0.028 0.000 0.930 233 V CB 1.521 33.328 31.823 -0.026 0.000 1.014 233 V HN 0.028 nan 8.190 nan 0.000 0.425 234 F N 3.279 123.181 119.950 -0.080 0.000 2.572 234 F HA 0.865 5.395 4.527 0.004 0.000 0.342 234 F C -0.282 175.446 175.800 -0.120 0.000 1.064 234 F CA -1.269 56.666 58.000 -0.109 0.000 1.008 234 F CB 2.196 41.172 39.000 -0.040 0.000 1.303 234 F HN 0.472 nan 8.300 nan 0.000 0.492 235 L N 4.769 125.736 121.223 -0.428 0.000 2.732 235 L HA 0.353 4.696 4.340 0.004 0.000 0.246 235 L C -1.799 175.067 176.870 -0.007 0.000 1.407 235 L CA -1.319 53.407 54.840 -0.191 0.000 0.861 235 L CB 0.679 42.574 42.059 -0.273 0.000 1.161 235 L HN 0.308 nan 8.230 nan 0.000 0.510 236 P HA -0.152 nan 4.420 nan 0.000 0.226 236 P C 0.322 177.710 177.300 0.146 0.000 1.146 236 P CA 1.227 64.435 63.100 0.181 0.000 0.773 236 P CB 0.494 32.283 31.700 0.147 0.000 0.772 237 D N -0.488 120.027 120.400 0.192 0.000 2.354 237 D HA -0.010 4.632 4.640 0.004 0.000 0.209 237 D C 0.480 176.966 176.300 0.309 0.000 1.015 237 D CA 0.217 54.359 54.000 0.237 0.000 0.867 237 D CB -0.133 40.836 40.800 0.280 0.000 0.933 237 D HN 0.225 nan 8.370 nan 0.000 0.520 238 D N -0.471 120.155 120.400 0.378 0.000 2.449 238 D HA -0.156 4.487 4.640 0.004 0.000 0.236 238 D C 1.015 177.521 176.300 0.343 0.000 1.149 238 D CA 0.054 54.334 54.000 0.468 0.000 0.878 238 D CB 0.800 41.900 40.800 0.500 0.000 1.198 238 D HN -0.120 nan 8.370 nan 0.000 0.446 239 Y N 3.243 123.622 120.300 0.133 0.000 2.092 239 Y HA -0.101 4.452 4.550 0.004 0.000 0.282 239 Y C 1.821 177.797 175.900 0.126 0.000 1.126 239 Y CA 1.291 59.428 58.100 0.061 0.000 1.111 239 Y CB -0.731 37.706 38.460 -0.040 0.000 0.987 239 Y HN 0.506 nan 8.280 nan 0.000 0.489 240 L N 0.150 121.473 121.223 0.166 0.000 2.127 240 L HA -0.208 4.134 4.340 0.004 0.000 0.211 240 L C 2.041 179.041 176.870 0.217 0.000 1.089 240 L CA 1.557 56.443 54.840 0.076 0.000 0.757 240 L CB -1.007 41.084 42.059 0.053 0.000 0.899 240 L HN 0.322 nan 8.230 nan 0.000 0.434 241 I N -0.470 120.309 120.570 0.349 0.000 2.353 241 I HA -0.229 3.943 4.170 0.004 0.000 0.248 241 I C 2.362 178.715 176.117 0.392 0.000 1.119 241 I CA 1.124 62.648 61.300 0.373 0.000 1.417 241 I CB -0.877 37.259 38.000 0.226 0.000 1.078 241 I HN 0.362 nan 8.210 nan 0.000 0.421 242 K N 0.322 120.863 120.400 0.236 0.000 2.209 242 K HA -0.168 4.154 4.320 0.004 0.000 0.204 242 K C 1.913 178.608 176.600 0.159 0.000 1.048 242 K CA 1.047 57.449 56.287 0.190 0.000 0.940 242 K CB -0.042 32.529 32.500 0.118 0.000 0.729 242 K HN 0.484 nan 8.250 nan 0.000 0.451 243 Q N -0.172 119.668 119.800 0.067 0.000 2.331 243 Q HA 0.033 4.376 4.340 0.004 0.000 0.203 243 Q C 1.690 177.749 176.000 0.098 0.000 0.944 243 Q CA 0.379 56.190 55.803 0.014 0.000 0.892 243 Q CB 0.297 28.962 28.738 -0.122 0.000 0.983 243 Q HN 0.111 nan 8.270 nan 0.000 0.482 244 R N -0.182 120.444 120.500 0.210 0.000 2.275 244 R HA 0.055 4.397 4.340 0.004 0.000 0.199 244 R C -0.107 176.180 176.300 -0.021 0.000 0.989 244 R CA 0.555 56.758 56.100 0.173 0.000 1.016 244 R CB 0.370 30.824 30.300 0.256 0.000 0.918 244 R HN 0.146 nan 8.270 nan 0.000 0.473 245 F N 0.743 120.802 119.950 0.182 0.000 2.584 245 F HA 0.365 4.894 4.527 0.004 0.000 0.328 245 F C -2.255 173.590 175.800 0.074 0.000 1.407 245 F CA -2.931 55.149 58.000 0.133 0.000 1.145 245 F CB 1.110 40.195 39.000 0.141 0.000 1.440 245 F HN -0.260 nan 8.300 nan 0.000 0.580 246 P HA 0.158 nan 4.420 nan 0.000 0.266 246 P C 1.080 178.441 177.300 0.101 0.000 1.195 246 P CA 1.225 64.383 63.100 0.097 0.000 0.768 246 P CB 0.903 32.628 31.700 0.041 0.000 0.838 247 G N 1.439 110.289 108.800 0.084 0.000 2.353 247 G HA2 -0.336 3.626 3.960 0.004 0.000 0.258 247 G HA3 -0.336 3.626 3.960 0.004 0.000 0.258 247 G C 0.272 175.225 174.900 0.089 0.000 1.013 247 G CA 0.263 45.408 45.100 0.074 0.000 0.622 247 G HN 0.474 nan 8.290 nan 0.000 0.535 248 M N 1.837 121.512 119.600 0.126 0.000 2.274 248 M HA 0.483 4.965 4.480 0.004 0.000 0.344 248 M C 1.087 177.444 176.300 0.096 0.000 1.161 248 M CA 0.362 55.736 55.300 0.122 0.000 1.126 248 M CB 1.251 33.957 32.600 0.175 0.000 1.522 248 M HN 0.396 nan 8.290 nan 0.000 0.461 249 T N -0.789 113.806 114.554 0.068 0.000 2.944 249 T HA 0.415 4.767 4.350 0.004 0.000 0.284 249 T C -2.238 172.484 174.700 0.037 0.000 1.010 249 T CA -1.907 60.226 62.100 0.055 0.000 1.025 249 T CB 1.211 70.108 68.868 0.047 0.000 1.079 249 T HN 0.338 nan 8.240 nan 0.000 0.516 250 P HA -0.277 nan 4.420 nan 0.000 0.219 250 P C 1.732 179.040 177.300 0.014 0.000 1.159 250 P CA 2.429 65.552 63.100 0.038 0.000 0.944 250 P CB -0.373 31.361 31.700 0.057 0.000 0.792 251 A N -0.982 121.850 122.820 0.020 0.000 1.940 251 A HA -0.300 4.022 4.320 0.004 0.000 0.219 251 A C 2.228 179.812 177.584 -0.000 0.000 1.176 251 A CA 1.919 53.962 52.037 0.009 0.000 0.631 251 A CB -1.268 17.741 19.000 0.015 0.000 0.814 251 A HN 0.289 nan 8.150 nan 0.000 0.446 252 Q N -0.596 119.211 119.800 0.011 0.000 2.046 252 Q HA -0.096 4.246 4.340 0.004 0.000 0.200 252 Q C 2.098 178.102 176.000 0.006 0.000 0.975 252 Q CA 1.511 57.331 55.803 0.029 0.000 0.836 252 Q CB -0.336 28.437 28.738 0.057 0.000 0.896 252 Q HN 0.732 nan 8.270 nan 0.000 0.428 253 I N 0.539 121.060 120.570 -0.081 0.000 2.208 253 I HA -0.302 3.871 4.170 0.004 0.000 0.245 253 I C 2.672 178.629 176.117 -0.267 0.000 1.097 253 I CA 1.165 62.274 61.300 -0.318 0.000 1.363 253 I CB -0.287 37.463 38.000 -0.417 0.000 1.051 253 I HN 0.168 nan 8.210 nan 0.000 0.413 254 R N 0.672 121.089 120.500 -0.137 0.000 2.148 254 R HA -0.145 4.197 4.340 0.004 0.000 0.227 254 R C 2.478 178.714 176.300 -0.107 0.000 1.103 254 R CA 0.985 57.017 56.100 -0.113 0.000 0.983 254 R CB -0.105 30.178 30.300 -0.029 0.000 0.874 254 R HN 0.241 nan 8.270 nan 0.000 0.451 255 R N -0.485 119.977 120.500 -0.063 0.000 2.119 255 R HA -0.139 4.204 4.340 0.004 0.000 0.222 255 R C 1.749 177.996 176.300 -0.088 0.000 1.088 255 R CA 1.057 57.120 56.100 -0.061 0.000 0.984 255 R CB -0.306 29.977 30.300 -0.028 0.000 0.884 255 R HN 0.248 nan 8.270 nan 0.000 0.447 256 Y N 0.858 121.044 120.300 -0.189 0.000 2.133 256 Y HA -0.109 4.444 4.550 0.004 0.000 0.287 256 Y C 2.130 177.774 175.900 -0.427 0.000 1.134 256 Y CA 1.777 59.745 58.100 -0.220 0.000 1.133 256 Y CB -0.443 37.992 38.460 -0.042 0.000 0.987 256 Y HN 0.128 nan 8.280 nan 0.000 0.502 257 A N 0.169 122.868 122.820 -0.202 0.000 2.125 257 A HA -0.188 4.135 4.320 0.004 0.000 0.219 257 A C 1.934 179.397 177.584 -0.202 0.000 1.156 257 A CA 1.606 53.457 52.037 -0.310 0.000 0.671 257 A CB -0.738 17.739 19.000 -0.870 0.000 0.794 257 A HN 0.682 nan 8.150 nan 0.000 0.459 258 E N -0.041 120.031 120.200 -0.214 0.000 2.209 258 E HA -0.261 4.091 4.350 0.004 0.000 0.196 258 E C 2.150 178.643 176.600 -0.179 0.000 0.993 258 E CA 1.274 57.584 56.400 -0.150 0.000 0.819 258 E CB -0.247 29.371 29.700 -0.138 0.000 0.745 258 E HN 0.867 nan 8.360 nan 0.000 0.477 259 R N 0.546 120.834 120.500 -0.354 0.000 2.091 259 R HA -0.136 4.206 4.340 0.004 0.000 0.238 259 R C 1.505 177.680 176.300 -0.209 0.000 1.136 259 R CA 1.357 57.220 56.100 -0.395 0.000 0.959 259 R CB -0.517 29.359 30.300 -0.707 0.000 0.856 259 R HN 0.215 nan 8.270 nan 0.000 0.437 260 W N 2.365 123.671 121.300 0.010 0.000 3.077 260 W HA 0.179 4.841 4.660 0.004 0.000 0.245 260 W C 0.477 177.031 176.519 0.058 0.000 1.316 260 W CA -0.573 56.816 57.345 0.074 0.000 1.537 260 W CB -0.454 29.081 29.460 0.124 0.000 1.131 260 W HN 0.162 nan 8.180 nan 0.000 0.695 261 K N 2.785 123.275 120.400 0.150 0.000 2.469 261 K HA -0.070 4.253 4.320 0.004 0.000 0.274 261 K C -1.350 175.201 176.600 -0.082 0.000 0.983 261 K CA -0.341 55.952 56.287 0.010 0.000 0.974 261 K CB 0.958 33.428 32.500 -0.049 0.000 0.913 261 K HN -0.214 nan 8.250 nan 0.000 0.493 262 P HA 0.107 nan 4.420 nan 0.000 0.248 262 P C -1.129 175.790 177.300 -0.635 0.000 1.708 262 P CA -0.127 62.662 63.100 -0.518 0.000 1.062 262 P CB -0.204 31.090 31.700 -0.676 0.000 1.562 263 W N -0.139 121.251 121.300 0.151 0.000 2.145 263 W HA 0.434 5.096 4.660 0.003 0.000 0.370 263 W C 1.599 178.227 176.519 0.181 0.000 0.850 263 W CA -0.641 56.825 57.345 0.201 0.000 2.615 263 W CB 0.278 29.876 29.460 0.230 0.000 1.376 263 W HN -0.134 nan 8.180 nan 0.000 0.654 264 R N -0.028 120.643 120.500 0.285 0.000 2.159 264 R HA -0.134 4.209 4.340 0.004 0.000 0.237 264 R C 2.003 178.410 176.300 0.179 0.000 1.131 264 R CA 1.634 57.911 56.100 0.296 0.000 0.982 264 R CB -0.158 30.308 30.300 0.276 0.000 0.868 264 R HN 0.083 nan 8.270 nan 0.000 0.453 265 S N -0.293 115.430 115.700 0.038 0.000 2.382 265 S HA -0.129 4.343 4.470 0.004 0.000 0.228 265 S C 1.404 175.836 174.600 -0.279 0.000 1.027 265 S CA 1.135 59.224 58.200 -0.186 0.000 0.991 265 S CB -0.183 62.840 63.200 -0.295 0.000 0.823 265 S HN 0.322 nan 8.310 nan 0.000 0.469 266 Y N 1.679 121.931 120.300 -0.080 0.000 2.184 266 Y HA 0.027 4.580 4.550 0.004 0.000 0.290 266 Y C 2.641 178.361 175.900 -0.300 0.000 1.129 266 Y CA 0.422 58.385 58.100 -0.229 0.000 1.144 266 Y CB -1.093 37.264 38.460 -0.173 0.000 0.995 266 Y HN 0.226 nan 8.280 nan 0.000 0.513 267 A N 0.400 123.197 122.820 -0.038 0.000 1.869 267 A HA -0.277 4.045 4.320 0.004 0.000 0.218 267 A C 2.231 179.624 177.584 -0.319 0.000 1.203 267 A CA 2.064 53.906 52.037 -0.325 0.000 0.638 267 A CB -1.371 17.304 19.000 -0.543 0.000 0.831 267 A HN 0.446 nan 8.150 nan 0.000 0.450 268 L N -0.206 120.879 121.223 -0.230 0.000 2.064 268 L HA -0.222 4.120 4.340 0.004 0.000 0.216 268 L C 2.289 178.840 176.870 -0.531 0.000 1.077 268 L CA 2.076 56.565 54.840 -0.585 0.000 0.766 268 L CB -0.649 40.888 42.059 -0.870 0.000 0.890 268 L HN 0.454 nan 8.230 nan 0.000 0.435 269 L N -1.537 119.489 121.223 -0.329 0.000 2.017 269 L HA -0.246 4.096 4.340 0.004 0.000 0.208 269 L C 2.507 179.436 176.870 0.098 0.000 1.073 269 L CA 1.652 56.476 54.840 -0.026 0.000 0.745 269 L CB -0.697 41.246 42.059 -0.192 0.000 0.894 269 L HN 0.432 nan 8.230 nan 0.000 0.432 270 H N -0.329 118.685 119.070 -0.094 0.000 2.293 270 H HA -0.158 4.401 4.556 0.004 0.000 0.300 270 H C 2.346 177.621 175.328 -0.087 0.000 1.082 270 H CA 1.596 57.574 56.048 -0.117 0.000 1.308 270 H CB 0.013 29.631 29.762 -0.239 0.000 1.375 270 H HN 0.208 nan 8.280 nan 0.000 0.495 271 I N -0.359 120.112 120.570 -0.164 0.000 2.423 271 I HA -0.313 3.860 4.170 0.004 0.000 0.254 271 I C 1.805 177.951 176.117 0.048 0.000 1.151 271 I CA 0.662 61.757 61.300 -0.341 0.000 1.421 271 I CB -0.184 37.428 38.000 -0.647 0.000 1.079 271 I HN 0.431 nan 8.210 nan 0.000 0.431 272 W N 0.506 121.792 121.300 -0.024 0.000 2.409 272 W HA -0.121 4.541 4.660 0.003 0.000 0.299 272 W C 1.200 177.669 176.519 -0.084 0.000 1.203 272 W CA 0.713 58.066 57.345 0.013 0.000 1.298 272 W CB -0.556 29.020 29.460 0.192 0.000 1.127 272 W HN 0.096 nan 8.180 nan 0.000 0.528 273 Y N -0.034 120.447 120.300 0.301 0.000 2.813 273 Y HA 0.308 4.860 4.550 0.004 0.000 0.378 273 Y C -0.125 175.867 175.900 0.153 0.000 1.023 273 Y CA 0.055 58.295 58.100 0.234 0.000 1.567 273 Y CB -0.099 38.544 38.460 0.306 0.000 1.492 273 Y HN -0.378 nan 8.280 nan 0.000 0.533 274 T N -0.739 113.925 114.554 0.183 0.000 3.305 274 T HA 0.031 4.384 4.350 0.004 0.000 0.309 274 T C 0.883 175.676 174.700 0.154 0.000 0.889 274 T CA -0.589 61.611 62.100 0.166 0.000 1.386 274 T CB 0.633 69.612 68.868 0.184 0.000 0.929 274 T HN 0.492 nan 8.240 nan 0.000 0.538 275 E N 2.080 122.341 120.200 0.101 0.000 2.219 275 E HA -0.152 4.201 4.350 0.004 0.000 0.198 275 E C 2.095 178.751 176.600 0.093 0.000 0.998 275 E CA 1.893 58.337 56.400 0.074 0.000 0.818 275 E CB -0.112 29.611 29.700 0.038 0.000 0.741 275 E HN 0.742 nan 8.360 nan 0.000 0.477 276 G N 0.570 109.434 108.800 0.106 0.000 2.394 276 G HA2 -0.238 3.724 3.960 0.004 0.000 0.214 276 G HA3 -0.238 3.724 3.960 0.004 0.000 0.214 276 G C 0.157 175.121 174.900 0.108 0.000 1.176 276 G CA 0.085 45.235 45.100 0.083 0.000 0.786 276 G HN 0.402 nan 8.290 nan 0.000 0.533 277 W N 2.442 123.734 121.300 -0.014 0.000 2.771 277 W HA 0.094 4.757 4.660 0.005 0.000 0.323 277 W C 0.549 177.012 176.519 -0.095 0.000 1.042 277 W CA 1.287 58.612 57.345 -0.033 0.000 1.306 277 W CB 0.292 29.744 29.460 -0.013 0.000 1.153 277 W HN 0.471 nan 8.180 nan 0.000 0.558 278 Q N 5.489 124.693 119.800 -0.992 0.000 2.503 278 Q HA 0.345 4.688 4.340 0.004 0.000 0.268 278 Q C -2.759 172.228 176.000 -1.689 0.000 0.982 278 Q CA -2.008 53.192 55.803 -1.004 0.000 0.907 278 Q CB 1.880 30.340 28.738 -0.463 0.000 1.467 278 Q HN 0.202 nan 8.270 nan 0.000 0.394 279 P HA -0.013 nan 4.420 nan 0.000 0.271 279 P C -0.738 176.379 177.300 -0.306 0.000 1.238 279 P CA 0.060 62.655 63.100 -0.842 0.000 0.794 279 P CB 0.536 31.889 31.700 -0.578 0.000 0.959 280 D N 0.920 121.372 120.400 0.087 0.000 2.524 280 D HA 0.082 4.724 4.640 0.004 0.000 0.222 280 D C -0.052 176.303 176.300 0.092 0.000 1.142 280 D CA -0.046 53.988 54.000 0.056 0.000 0.973 280 D CB -0.165 40.681 40.800 0.077 0.000 1.025 280 D HN 0.348 nan 8.370 nan 0.000 0.519 281 E N 1.370 121.588 120.200 0.031 0.000 3.254 281 E HA 0.011 4.364 4.350 0.004 0.000 0.221 281 E C 0.730 177.353 176.600 0.039 0.000 1.079 281 E CA -0.058 56.367 56.400 0.041 0.000 0.921 281 E CB 0.091 29.793 29.700 0.003 0.000 0.947 281 E HN 0.401 nan 8.360 nan 0.000 0.554 282 A N 0.000 122.856 122.820 0.061 0.000 2.254 282 A HA 0.000 4.322 4.320 0.004 0.000 0.244 282 A CA 0.000 52.050 52.037 0.022 0.000 0.836 282 A CB 0.000 19.009 19.000 0.015 0.000 0.831 282 A HN 0.000 nan 8.150 nan 0.000 0.486