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 3cwt_1_A 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 0.000 176.219 176.300 -0.135 0.000 1.140 1 M CA 0.000 55.204 55.300 -0.160 0.000 0.988 1 M CB 0.000 32.574 32.600 -0.044 0.000 1.302 2 Y N 1.706 122.034 120.300 0.047 0.000 2.607 2 Y HA 0.441 4.991 4.550 0.001 0.000 0.348 2 Y C 1.290 177.261 175.900 0.118 0.000 1.261 2 Y CA 1.192 59.332 58.100 0.066 0.000 1.480 2 Y CB 0.432 38.928 38.460 0.061 0.000 1.358 2 Y HN 0.717 nan 8.280 nan 0.000 0.630 3 T N 0.805 115.524 114.554 0.274 0.000 2.952 3 T HA 0.754 5.105 4.350 0.001 0.000 0.305 3 T C -1.135 173.656 174.700 0.152 0.000 1.064 3 T CA -0.973 61.258 62.100 0.218 0.000 1.008 3 T CB 0.879 69.884 68.868 0.228 0.000 1.078 3 T HN 0.489 nan 8.240 nan 0.000 0.459 4 L N 2.570 123.867 121.223 0.124 0.000 2.362 4 L HA 0.544 4.885 4.340 0.001 0.000 0.271 4 L C 0.102 177.049 176.870 0.127 0.000 1.002 4 L CA -1.088 53.833 54.840 0.134 0.000 0.818 4 L CB 2.052 44.214 42.059 0.173 0.000 1.298 4 L HN 0.718 nan 8.230 nan 0.000 0.420 5 N N 0.894 119.664 118.700 0.116 0.000 2.434 5 N HA 0.582 5.323 4.740 0.001 0.000 0.266 5 N C -1.351 174.299 175.510 0.234 0.000 1.223 5 N CA -0.325 52.779 53.050 0.091 0.000 0.972 5 N CB 1.039 39.559 38.487 0.054 0.000 1.207 5 N HN 0.521 nan 8.380 nan 0.000 0.525 6 W N -0.524 120.860 121.300 0.140 0.000 3.137 6 W HA 0.321 4.981 4.660 0.001 0.000 0.324 6 W C -1.946 174.599 176.519 0.044 0.000 1.253 6 W CA -0.908 56.513 57.345 0.127 0.000 1.183 6 W CB 0.458 30.047 29.460 0.215 0.000 1.424 6 W HN 0.309 nan 8.180 nan 0.000 0.566 7 Q N 1.635 121.670 119.800 0.392 0.000 2.290 7 Q HA 0.518 4.859 4.340 0.001 0.000 0.259 7 Q C -2.584 173.636 176.000 0.367 0.000 0.941 7 Q CA -1.874 54.028 55.803 0.165 0.000 0.912 7 Q CB 2.121 30.885 28.738 0.042 0.000 1.244 7 Q HN 0.161 nan 8.270 nan 0.000 0.441 8 P HA 0.159 nan 4.420 nan 0.000 0.272 8 P C -2.303 175.063 177.300 0.109 0.000 1.223 8 P CA -0.841 62.444 63.100 0.309 0.000 0.784 8 P CB 0.054 31.887 31.700 0.222 0.000 0.923 9 P HA 0.232 nan 4.420 nan 0.000 0.279 9 P C -1.683 175.641 177.300 0.040 0.000 1.252 9 P CA -0.173 62.994 63.100 0.112 0.000 0.811 9 P CB 0.696 32.415 31.700 0.032 0.000 1.035 10 Y N 0.557 120.792 120.300 -0.107 0.000 2.331 10 Y HA 0.227 4.778 4.550 0.001 0.000 0.326 10 Y C -0.608 175.060 175.900 -0.387 0.000 1.020 10 Y CA -1.128 56.687 58.100 -0.475 0.000 1.136 10 Y CB 1.191 38.976 38.460 -1.126 0.000 1.157 10 Y HN 0.251 nan 8.280 nan 0.000 0.444 11 D N 5.268 125.552 120.400 -0.193 0.000 2.517 11 D HA 0.012 4.652 4.640 0.001 0.000 0.220 11 D C 0.386 176.782 176.300 0.160 0.000 1.158 11 D CA 0.077 54.086 54.000 0.015 0.000 0.992 11 D CB 0.011 40.783 40.800 -0.047 0.000 1.058 11 D HN 0.776 nan 8.370 nan 0.000 0.516 12 W N 1.488 122.928 121.300 0.235 0.000 2.374 12 W HA -0.140 4.521 4.660 0.001 0.000 0.288 12 W C 2.533 179.102 176.519 0.083 0.000 1.218 12 W CA 0.249 57.652 57.345 0.097 0.000 1.245 12 W CB 0.047 29.404 29.460 -0.172 0.000 1.126 12 W HN 0.281 nan 8.180 nan 0.000 0.545 13 S N -1.069 114.819 115.700 0.312 0.000 2.383 13 S HA -0.210 4.261 4.470 0.001 0.000 0.227 13 S C 1.256 175.967 174.600 0.186 0.000 1.026 13 S CA 1.318 59.645 58.200 0.212 0.000 0.981 13 S CB -0.659 62.645 63.200 0.173 0.000 0.818 13 S HN 0.482 nan 8.310 nan 0.000 0.472 14 W N 2.025 123.353 121.300 0.047 0.000 2.378 14 W HA -0.151 4.509 4.660 0.001 0.000 0.313 14 W C 2.192 178.713 176.519 0.004 0.000 1.197 14 W CA 1.701 59.037 57.345 -0.016 0.000 1.304 14 W CB -0.523 28.862 29.460 -0.125 0.000 1.148 14 W HN 0.265 nan 8.180 nan 0.000 0.494 15 M N 0.744 120.391 119.600 0.078 0.000 2.065 15 M HA -0.215 4.266 4.480 0.001 0.000 0.259 15 M C 2.037 178.313 176.300 -0.040 0.000 1.069 15 M CA 2.133 57.372 55.300 -0.101 0.000 1.110 15 M CB -1.212 31.477 32.600 0.149 0.000 1.328 15 M HN 0.162 nan 8.290 nan 0.000 0.405 16 L N -0.617 120.683 121.223 0.128 0.000 2.042 16 L HA -0.127 4.214 4.340 0.001 0.000 0.210 16 L C 2.521 179.415 176.870 0.039 0.000 1.076 16 L CA 1.345 56.269 54.840 0.141 0.000 0.749 16 L CB -1.604 40.548 42.059 0.154 0.000 0.893 16 L HN 0.592 nan 8.230 nan 0.000 0.432 17 G N -0.416 108.359 108.800 -0.042 0.000 2.418 17 G HA2 -0.334 3.626 3.960 0.001 0.000 0.217 17 G HA3 -0.334 3.626 3.960 0.001 0.000 0.217 17 G C 1.485 176.295 174.900 -0.150 0.000 1.158 17 G CA 0.640 45.688 45.100 -0.086 0.000 0.771 17 G HN 0.306 nan 8.290 nan 0.000 0.545 18 F N 0.687 120.334 119.950 -0.505 0.000 2.126 18 F HA -0.024 4.504 4.527 0.001 0.000 0.299 18 F C 2.245 177.903 175.800 -0.237 0.000 1.096 18 F CA 0.898 58.588 58.000 -0.517 0.000 1.255 18 F CB -0.091 38.296 39.000 -1.021 0.000 0.997 18 F HN 0.025 nan 8.300 nan 0.000 0.479 19 L N 0.245 121.552 121.223 0.139 0.000 2.109 19 L HA 0.003 4.344 4.340 0.001 0.000 0.207 19 L C 2.724 179.652 176.870 0.097 0.000 1.086 19 L CA 1.686 56.626 54.840 0.167 0.000 0.760 19 L CB -1.986 40.188 42.059 0.191 0.000 0.910 19 L HN 0.240 nan 8.230 nan 0.000 0.437 20 A N -0.465 122.388 122.820 0.054 0.000 1.908 20 A HA -0.173 4.147 4.320 0.001 0.000 0.218 20 A C 2.474 180.042 177.584 -0.025 0.000 1.181 20 A CA 1.792 53.844 52.037 0.025 0.000 0.627 20 A CB -0.794 18.207 19.000 0.003 0.000 0.818 20 A HN 0.383 nan 8.150 nan 0.000 0.445 21 A N -0.493 122.272 122.820 -0.091 0.000 2.019 21 A HA -0.138 4.182 4.320 0.001 0.000 0.219 21 A C 2.145 179.659 177.584 -0.118 0.000 1.164 21 A CA 1.577 53.537 52.037 -0.129 0.000 0.644 21 A CB -0.314 18.558 19.000 -0.214 0.000 0.805 21 A HN 0.571 nan 8.150 nan 0.000 0.449 22 R N -0.822 119.615 120.500 -0.106 0.000 2.397 22 R HA 0.385 4.725 4.340 0.001 0.000 0.241 22 R C 0.687 177.005 176.300 0.030 0.000 0.914 22 R CA 0.297 56.367 56.100 -0.048 0.000 1.071 22 R CB 0.068 30.334 30.300 -0.057 0.000 1.116 22 R HN 0.392 nan 8.270 nan 0.000 0.524 23 A N 1.345 124.193 122.820 0.047 0.000 2.587 23 A HA 0.121 4.441 4.320 0.001 0.000 0.233 23 A C 0.225 177.852 177.584 0.071 0.000 1.049 23 A CA 0.229 52.316 52.037 0.083 0.000 0.754 23 A CB 0.334 19.376 19.000 0.070 0.000 0.977 23 A HN 0.038 nan 8.150 nan 0.000 0.509 24 V N 3.457 123.431 119.914 0.099 0.000 2.347 24 V HA 0.212 4.332 4.120 0.001 0.000 0.280 24 V C 0.505 176.646 176.094 0.079 0.000 1.021 24 V CA -0.483 61.879 62.300 0.103 0.000 0.847 24 V CB 1.270 33.194 31.823 0.169 0.000 0.990 24 V HN 0.954 nan 8.190 nan 0.000 0.444 25 S N 3.732 119.459 115.700 0.044 0.000 2.593 25 S HA 0.114 4.585 4.470 0.001 0.000 0.300 25 S C 1.200 175.810 174.600 0.016 0.000 1.267 25 S CA 0.583 58.791 58.200 0.013 0.000 1.065 25 S CB 0.445 63.645 63.200 -0.000 0.000 0.807 25 S HN 1.082 nan 8.310 nan 0.000 0.499 26 S N 0.264 115.947 115.700 -0.028 0.000 2.524 26 S HA -0.176 4.295 4.470 0.001 0.000 0.254 26 S C 1.065 175.713 174.600 0.080 0.000 1.258 26 S CA 1.116 59.292 58.200 -0.040 0.000 1.448 26 S CB -1.198 62.000 63.200 -0.004 0.000 1.806 26 S HN 0.549 nan 8.310 nan 0.000 0.630 27 V N 0.623 120.623 119.914 0.144 0.000 2.627 27 V HA 0.212 4.332 4.120 0.001 0.000 0.239 27 V C 0.810 177.066 176.094 0.270 0.000 1.077 27 V CA 1.104 63.553 62.300 0.249 0.000 1.103 27 V CB 0.105 32.074 31.823 0.244 0.000 0.802 27 V HN 0.482 nan 8.190 nan 0.000 0.482 28 E N -0.564 119.732 120.200 0.160 0.000 2.263 28 E HA 0.615 4.966 4.350 0.001 0.000 0.264 28 E C -1.141 175.479 176.600 0.033 0.000 0.923 28 E CA -0.423 56.014 56.400 0.060 0.000 0.802 28 E CB 2.111 31.817 29.700 0.011 0.000 1.228 28 E HN 0.073 nan 8.360 nan 0.000 0.417 29 T N 0.978 115.501 114.554 -0.052 0.000 3.031 29 T HA 0.353 4.704 4.350 0.001 0.000 0.305 29 T C -1.155 173.459 174.700 -0.143 0.000 0.985 29 T CA -0.579 61.501 62.100 -0.032 0.000 1.008 29 T CB 0.985 69.914 68.868 0.102 0.000 1.005 29 T HN 0.189 nan 8.240 nan 0.000 0.444 30 V N 2.364 122.211 119.914 -0.111 0.000 2.495 30 V HA 0.965 5.085 4.120 0.001 0.000 0.298 30 V C 0.114 176.076 176.094 -0.221 0.000 1.031 30 V CA -0.757 61.482 62.300 -0.102 0.000 0.871 30 V CB 1.370 33.247 31.823 0.089 0.000 0.988 30 V HN 1.059 nan 8.190 nan 0.000 0.432 31 A N 2.705 125.277 122.820 -0.412 0.000 2.483 31 A HA 0.708 5.029 4.320 0.001 0.000 0.286 31 A C 0.785 178.239 177.584 -0.217 0.000 1.207 31 A CA 0.002 51.809 52.037 -0.383 0.000 0.764 31 A CB 1.256 19.836 19.000 -0.701 0.000 1.341 31 A HN 0.791 nan 8.150 nan 0.000 0.428 32 D N -0.544 119.787 120.400 -0.115 0.000 2.269 32 D HA -0.121 4.520 4.640 0.001 0.000 0.208 32 D C 1.228 177.510 176.300 -0.029 0.000 0.963 32 D CA 1.886 55.865 54.000 -0.035 0.000 0.864 32 D CB -0.124 40.676 40.800 0.000 0.000 0.936 32 D HN 0.483 nan 8.370 nan 0.000 0.505 33 S N -1.765 113.917 115.700 -0.031 0.000 2.603 33 S HA 0.236 4.706 4.470 0.001 0.000 0.232 33 S C 0.176 174.807 174.600 0.051 0.000 1.016 33 S CA -0.702 57.500 58.200 0.002 0.000 0.976 33 S CB -0.356 62.884 63.200 0.067 0.000 0.921 33 S HN 0.503 nan 8.310 nan 0.000 0.516 34 Y N -1.574 118.697 120.300 -0.048 0.000 2.656 34 Y HA 0.755 5.305 4.550 0.001 0.000 0.334 34 Y C -1.702 174.265 175.900 0.112 0.000 1.179 34 Y CA -2.143 55.941 58.100 -0.026 0.000 1.050 34 Y CB 0.621 39.069 38.460 -0.021 0.000 1.308 34 Y HN 0.053 nan 8.280 nan 0.000 0.456 35 Y N 1.679 122.091 120.300 0.186 0.000 2.406 35 Y HA 0.875 5.426 4.550 0.001 0.000 0.340 35 Y C -1.397 174.683 175.900 0.301 0.000 0.975 35 Y CA -0.825 57.392 58.100 0.195 0.000 1.056 35 Y CB 1.743 40.398 38.460 0.325 0.000 1.210 35 Y HN 1.108 nan 8.280 nan 0.000 0.448 36 A N 6.614 129.281 122.820 -0.254 0.000 2.475 36 A HA 0.979 5.300 4.320 0.001 0.000 0.301 36 A C -1.360 176.025 177.584 -0.332 0.000 1.059 36 A CA -0.869 51.077 52.037 -0.151 0.000 0.710 36 A CB 1.815 20.864 19.000 0.083 0.000 1.288 36 A HN 0.966 nan 8.150 nan 0.000 0.408 37 R N -0.391 119.941 120.500 -0.281 0.000 2.741 37 R HA 0.655 4.996 4.340 0.001 0.000 0.276 37 R C -0.577 175.556 176.300 -0.279 0.000 1.028 37 R CA -0.163 55.812 56.100 -0.208 0.000 0.865 37 R CB 0.592 30.828 30.300 -0.107 0.000 1.268 37 R HN 0.981 nan 8.270 nan 0.000 0.475 38 S N 1.374 116.992 115.700 -0.136 0.000 2.593 38 S HA 0.527 4.997 4.470 0.001 0.000 0.269 38 S C -0.022 174.590 174.600 0.020 0.000 1.334 38 S CA -0.652 57.503 58.200 -0.076 0.000 1.015 38 S CB 0.943 64.208 63.200 0.108 0.000 0.912 38 S HN 0.533 nan 8.310 nan 0.000 0.541 39 L N 1.009 122.256 121.223 0.041 0.000 2.588 39 L HA 0.624 4.965 4.340 0.001 0.000 0.263 39 L C -1.360 175.572 176.870 0.102 0.000 0.935 39 L CA -0.434 54.452 54.840 0.076 0.000 0.891 39 L CB 1.557 43.647 42.059 0.053 0.000 1.318 39 L HN 1.065 nan 8.230 nan 0.000 0.409 40 A N 4.538 127.433 122.820 0.125 0.000 2.343 40 A HA 0.771 5.092 4.320 0.001 0.000 0.316 40 A C -1.219 176.444 177.584 0.132 0.000 1.104 40 A CA -0.435 51.682 52.037 0.135 0.000 0.768 40 A CB 1.807 20.891 19.000 0.141 0.000 1.213 40 A HN 0.389 nan 8.150 nan 0.000 0.456 41 V N 3.507 123.512 119.914 0.152 0.000 2.340 41 V HA 0.602 4.722 4.120 0.001 0.000 0.277 41 V C 0.992 177.192 176.094 0.177 0.000 1.017 41 V CA 0.662 63.055 62.300 0.155 0.000 0.820 41 V CB -0.025 31.892 31.823 0.157 0.000 1.028 41 V HN 2.068 nan 8.190 nan 0.000 0.436 42 G N 4.530 113.394 108.800 0.106 0.000 2.536 42 G HA2 -0.261 3.700 3.960 0.001 0.000 0.280 42 G HA3 -0.261 3.700 3.960 0.001 0.000 0.280 42 G C 0.535 175.429 174.900 -0.009 0.000 1.152 42 G CA 0.630 45.757 45.100 0.045 0.000 0.970 42 G HN 0.578 nan 8.290 nan 0.000 0.549 43 E N 0.219 120.331 120.200 -0.148 0.000 2.465 43 E HA 0.263 4.614 4.350 0.001 0.000 0.195 43 E C -0.445 176.023 176.600 -0.220 0.000 1.028 43 E CA -0.168 56.118 56.400 -0.190 0.000 0.899 43 E CB 0.250 29.797 29.700 -0.254 0.000 1.032 43 E HN 0.372 nan 8.360 nan 0.000 0.468 44 Y N 0.923 121.251 120.300 0.046 0.000 2.323 44 Y HA 0.345 4.896 4.550 0.001 0.000 0.331 44 Y C 0.650 176.585 175.900 0.059 0.000 1.092 44 Y CA -0.547 57.583 58.100 0.049 0.000 1.150 44 Y CB 0.793 39.279 38.460 0.043 0.000 1.200 44 Y HN -0.201 nan 8.280 nan 0.000 0.472 45 R N 1.362 121.999 120.500 0.229 0.000 2.774 45 R HA 0.857 5.198 4.340 0.001 0.000 0.272 45 R C -0.409 175.984 176.300 0.156 0.000 1.000 45 R CA -1.004 55.195 56.100 0.165 0.000 0.906 45 R CB 2.070 32.454 30.300 0.140 0.000 1.227 45 R HN 0.864 nan 8.270 nan 0.000 0.468 46 G N -0.283 108.590 108.800 0.123 0.000 2.356 46 G HA2 0.337 4.298 3.960 0.001 0.000 0.281 46 G HA3 0.337 4.298 3.960 0.001 0.000 0.281 46 G C -1.893 172.986 174.900 -0.034 0.000 1.246 46 G CA -0.485 44.681 45.100 0.110 0.000 0.889 46 G HN 0.300 nan 8.290 nan 0.000 0.486 47 V N 0.171 119.993 119.914 -0.153 0.000 2.588 47 V HA 0.669 4.790 4.120 0.001 0.000 0.304 47 V C -0.294 175.669 176.094 -0.219 0.000 1.042 47 V CA -0.658 61.417 62.300 -0.376 0.000 0.877 47 V CB 1.521 32.851 31.823 -0.821 0.000 0.996 47 V HN 0.693 nan 8.190 nan 0.000 0.425 48 V N 3.340 123.159 119.914 -0.158 0.000 2.513 48 V HA 0.590 4.711 4.120 0.001 0.000 0.299 48 V C 0.087 176.169 176.094 -0.020 0.000 1.035 48 V CA -0.295 61.985 62.300 -0.033 0.000 0.889 48 V CB 2.128 33.983 31.823 0.054 0.000 0.988 48 V HN 0.940 nan 8.190 nan 0.000 0.440 49 T N 3.986 118.554 114.554 0.024 0.000 2.809 49 T HA 0.675 5.025 4.350 0.001 0.000 0.284 49 T C -0.162 174.619 174.700 0.134 0.000 0.992 49 T CA -0.290 61.843 62.100 0.056 0.000 0.957 49 T CB 1.482 70.321 68.868 -0.048 0.000 0.942 49 T HN 0.901 nan 8.240 nan 0.000 0.439 50 A N 4.192 127.151 122.820 0.232 0.000 2.271 50 A HA 0.795 5.116 4.320 0.001 0.000 0.317 50 A C -0.361 177.254 177.584 0.050 0.000 1.245 50 A CA -0.647 51.496 52.037 0.177 0.000 0.857 50 A CB 0.133 19.316 19.000 0.306 0.000 1.175 50 A HN 0.888 nan 8.150 nan 0.000 0.512 51 I N 5.356 125.904 120.570 -0.036 0.000 2.420 51 I HA 0.309 4.480 4.170 0.001 0.000 0.282 51 I C -2.285 173.661 176.117 -0.285 0.000 1.019 51 I CA -2.123 59.118 61.300 -0.099 0.000 1.130 51 I CB 2.450 40.459 38.000 0.015 0.000 1.262 51 I HN 0.479 nan 8.210 nan 0.000 0.454 52 P HA 0.136 nan 4.420 nan 0.000 0.277 52 P C -1.120 175.976 177.300 -0.340 0.000 1.240 52 P CA -0.155 62.505 63.100 -0.734 0.000 0.798 52 P CB 1.533 32.074 31.700 -1.932 0.000 0.979 53 D N 1.928 122.237 120.400 -0.152 0.000 2.420 53 D HA 0.215 4.855 4.640 0.001 0.000 0.255 53 D C 0.827 177.154 176.300 0.045 0.000 1.185 53 D CA -0.560 53.391 54.000 -0.080 0.000 0.904 53 D CB 0.218 40.930 40.800 -0.146 0.000 1.102 53 D HN -0.050 nan 8.370 nan 0.000 0.534 54 I N 2.601 123.264 120.570 0.155 0.000 2.394 54 I HA -0.100 4.071 4.170 0.001 0.000 0.251 54 I C 2.433 178.626 176.117 0.128 0.000 1.136 54 I CA 1.062 62.550 61.300 0.313 0.000 1.425 54 I CB -0.290 37.874 38.000 0.274 0.000 1.079 54 I HN 0.502 nan 8.210 nan 0.000 0.425 55 A N 0.347 123.176 122.820 0.014 0.000 1.969 55 A HA -0.096 4.225 4.320 0.001 0.000 0.218 55 A C 2.218 179.688 177.584 -0.189 0.000 1.169 55 A CA 1.271 53.283 52.037 -0.041 0.000 0.635 55 A CB -0.286 18.693 19.000 -0.036 0.000 0.810 55 A HN 0.379 nan 8.150 nan 0.000 0.445 56 R N -1.031 119.265 120.500 -0.340 0.000 2.437 56 R HA 0.119 4.459 4.340 0.001 0.000 0.257 56 R C -0.327 175.216 176.300 -1.261 0.000 0.927 56 R CA 0.439 56.129 56.100 -0.684 0.000 1.078 56 R CB -0.174 29.879 30.300 -0.412 0.000 1.161 56 R HN 0.875 nan 8.270 nan 0.000 0.529 57 H N -1.036 117.618 119.070 -0.693 0.000 2.626 57 H HA -0.160 4.397 4.556 0.001 0.000 0.317 57 H C -1.042 173.258 175.328 -1.712 0.000 1.140 57 H CA 0.868 55.837 56.048 -1.799 0.000 1.134 57 H CB -2.764 26.228 29.762 -1.282 0.000 1.486 57 H HN -0.085 nan 8.280 nan 0.000 0.417 58 T N 0.860 114.784 114.554 -1.049 0.000 2.907 58 T HA 0.590 4.941 4.350 0.001 0.000 0.292 58 T C -0.089 174.477 174.700 -0.223 0.000 1.043 58 T CA -0.858 60.959 62.100 -0.472 0.000 1.003 58 T CB 2.119 70.751 68.868 -0.395 0.000 1.084 58 T HN 0.391 nan 8.240 nan 0.000 0.483 59 L N 3.234 124.411 121.223 -0.076 0.000 2.343 59 L HA 0.492 4.833 4.340 0.001 0.000 0.278 59 L C -0.895 175.883 176.870 -0.155 0.000 0.996 59 L CA -0.699 54.090 54.840 -0.084 0.000 0.831 59 L CB 0.833 42.981 42.059 0.148 0.000 1.232 59 L HN 0.820 nan 8.230 nan 0.000 0.413 60 H N 5.235 124.311 119.070 0.010 0.000 2.527 60 H HA 0.454 5.011 4.556 0.001 0.000 0.321 60 H C -0.500 174.859 175.328 0.052 0.000 1.087 60 H CA -0.308 55.754 56.048 0.023 0.000 1.337 60 H CB 1.502 31.250 29.762 -0.024 0.000 1.440 60 H HN 0.454 nan 8.280 nan 0.000 0.490 61 I N 2.885 123.596 120.570 0.235 0.000 2.436 61 I HA 0.163 4.334 4.170 0.001 0.000 0.289 61 I C -0.430 175.817 176.117 0.216 0.000 1.010 61 I CA -0.614 60.814 61.300 0.213 0.000 1.098 61 I CB 1.666 39.803 38.000 0.228 0.000 1.266 61 I HN 0.609 nan 8.210 nan 0.000 0.434 62 N N 5.946 124.728 118.700 0.137 0.000 2.361 62 N HA 0.679 5.420 4.740 0.001 0.000 0.302 62 N C -1.696 173.874 175.510 0.099 0.000 1.074 62 N CA -0.375 52.734 53.050 0.097 0.000 0.850 62 N CB 1.321 39.816 38.487 0.014 0.000 1.228 62 N HN 0.331 nan 8.380 nan 0.000 0.491 63 L N 1.895 123.191 121.223 0.122 0.000 2.385 63 L HA 0.470 4.811 4.340 0.001 0.000 0.273 63 L C -0.105 176.812 176.870 0.079 0.000 0.990 63 L CA -0.623 54.276 54.840 0.099 0.000 0.821 63 L CB 1.489 43.643 42.059 0.158 0.000 1.279 63 L HN 0.793 nan 8.230 nan 0.000 0.412 64 S N 1.522 117.256 115.700 0.058 0.000 2.585 64 S HA 0.407 4.878 4.470 0.001 0.000 0.273 64 S C 1.472 176.154 174.600 0.137 0.000 1.339 64 S CA -0.025 58.255 58.200 0.134 0.000 1.028 64 S CB 1.042 64.381 63.200 0.232 0.000 0.906 64 S HN 0.809 nan 8.310 nan 0.000 0.528 65 A N 2.790 125.694 122.820 0.140 0.000 1.971 65 A HA -0.082 4.238 4.320 0.001 0.000 0.222 65 A C 2.215 179.860 177.584 0.101 0.000 1.182 65 A CA 2.195 54.294 52.037 0.103 0.000 0.649 65 A CB -1.895 17.156 19.000 0.086 0.000 0.818 65 A HN 1.290 nan 8.150 nan 0.000 0.458 66 G N -1.075 107.804 108.800 0.131 0.000 2.470 66 G HA2 -0.003 3.958 3.960 0.001 0.000 0.220 66 G HA3 -0.003 3.958 3.960 0.001 0.000 0.220 66 G C 1.342 176.322 174.900 0.133 0.000 1.121 66 G CA 0.954 46.144 45.100 0.149 0.000 0.766 66 G HN 0.488 nan 8.290 nan 0.000 0.553 67 L N -0.513 120.761 121.223 0.086 0.000 2.554 67 L HA 0.232 4.573 4.340 0.001 0.000 0.225 67 L C 2.398 179.243 176.870 -0.042 0.000 1.104 67 L CA -0.021 54.839 54.840 0.032 0.000 0.866 67 L CB 0.194 42.282 42.059 0.049 0.000 1.047 67 L HN 0.056 nan 8.230 nan 0.000 0.468 68 E N 1.241 121.437 120.200 -0.007 0.000 2.097 68 E HA -0.201 4.150 4.350 0.001 0.000 0.196 68 E C -0.578 175.962 176.600 -0.100 0.000 1.000 68 E CA 1.757 58.157 56.400 -0.000 0.000 0.804 68 E CB -0.999 28.726 29.700 0.041 0.000 0.740 68 E HN 0.282 nan 8.360 nan 0.000 0.454 69 P HA -0.115 nan 4.420 nan 0.000 0.219 69 P C 0.360 177.439 177.300 -0.369 0.000 1.146 69 P CA 1.361 64.240 63.100 -0.368 0.000 0.808 69 P CB 0.116 31.381 31.700 -0.725 0.000 0.779 70 V N -5.416 114.283 119.914 -0.358 0.000 2.887 70 V HA 0.605 4.726 4.120 0.001 0.000 0.370 70 V C 1.503 177.510 176.094 -0.144 0.000 1.322 70 V CA -0.086 62.088 62.300 -0.210 0.000 1.267 70 V CB -0.582 31.149 31.823 -0.153 0.000 1.344 70 V HN -0.060 nan 8.190 nan 0.000 0.573 71 A N 1.874 124.599 122.820 -0.158 0.000 1.869 71 A HA -0.137 4.183 4.320 0.001 0.000 0.218 71 A C 2.473 179.888 177.584 -0.281 0.000 1.203 71 A CA 2.889 54.781 52.037 -0.242 0.000 0.638 71 A CB -0.979 17.845 19.000 -0.294 0.000 0.831 71 A HN 1.270 nan 8.150 nan 0.000 0.450 72 A N -0.622 122.070 122.820 -0.214 0.000 1.948 72 A HA -0.219 4.101 4.320 0.001 0.000 0.220 72 A C 1.914 179.441 177.584 -0.096 0.000 1.177 72 A CA 1.871 53.815 52.037 -0.156 0.000 0.636 72 A CB -0.580 18.366 19.000 -0.090 0.000 0.815 72 A HN 0.702 nan 8.150 nan 0.000 0.449 73 E N -1.118 119.040 120.200 -0.070 0.000 2.152 73 E HA -0.117 4.233 4.350 0.001 0.000 0.192 73 E C 1.978 178.564 176.600 -0.023 0.000 0.983 73 E CA 0.923 57.306 56.400 -0.029 0.000 0.818 73 E CB -0.306 29.392 29.700 -0.005 0.000 0.758 73 E HN 0.700 nan 8.360 nan 0.000 0.467 74 C N 0.629 119.902 119.300 -0.044 0.000 2.446 74 C HA -0.093 4.367 4.460 0.001 0.000 0.277 74 C C 2.391 177.374 174.990 -0.012 0.000 1.275 74 C CA 0.196 59.202 59.018 -0.019 0.000 1.727 74 C CB -0.682 27.039 27.740 -0.031 0.000 2.010 74 C HN 0.359 nan 8.230 nan 0.000 0.486 75 L N 1.584 122.770 121.223 -0.061 0.000 2.046 75 L HA -0.078 4.262 4.340 0.001 0.000 0.208 75 L C 2.750 179.633 176.870 0.022 0.000 1.077 75 L CA 2.176 57.001 54.840 -0.025 0.000 0.747 75 L CB -1.507 40.496 42.059 -0.094 0.000 0.896 75 L HN 0.323 nan 8.230 nan 0.000 0.432 76 A N -0.717 122.105 122.820 0.003 0.000 1.902 76 A HA -0.228 4.093 4.320 0.001 0.000 0.217 76 A C 2.369 179.966 177.584 0.022 0.000 1.181 76 A CA 1.689 53.736 52.037 0.018 0.000 0.623 76 A CB -0.412 18.592 19.000 0.007 0.000 0.818 76 A HN 0.378 nan 8.150 nan 0.000 0.443 77 K N -1.623 118.786 120.400 0.016 0.000 2.097 77 K HA -0.124 4.197 4.320 0.001 0.000 0.206 77 K C 2.004 178.600 176.600 -0.007 0.000 1.049 77 K CA 1.616 57.905 56.287 0.004 0.000 0.933 77 K CB -0.241 32.267 32.500 0.014 0.000 0.717 77 K HN 0.332 nan 8.250 nan 0.000 0.442 78 M N 0.826 120.453 119.600 0.046 0.000 2.132 78 M HA -0.132 4.349 4.480 0.001 0.000 0.263 78 M C 2.275 178.658 176.300 0.139 0.000 1.065 78 M CA 1.630 56.992 55.300 0.103 0.000 1.122 78 M CB -0.524 32.217 32.600 0.235 0.000 1.365 78 M HN 0.158 nan 8.290 nan 0.000 0.411 79 S N -0.405 115.379 115.700 0.140 0.000 2.399 79 S HA -0.156 4.314 4.470 0.001 0.000 0.231 79 S C 2.099 176.749 174.600 0.084 0.000 1.022 79 S CA 1.081 59.375 58.200 0.156 0.000 0.983 79 S CB -0.476 62.795 63.200 0.119 0.000 0.803 79 S HN 0.522 nan 8.310 nan 0.000 0.480 80 R N -0.021 120.484 120.500 0.009 0.000 2.093 80 R HA 0.207 4.547 4.340 0.001 0.000 0.224 80 R C 2.366 178.588 176.300 -0.129 0.000 1.101 80 R CA 0.961 57.036 56.100 -0.042 0.000 0.979 80 R CB -0.547 29.725 30.300 -0.047 0.000 0.877 80 R HN 0.427 nan 8.270 nan 0.000 0.441 81 L N 0.068 121.154 121.223 -0.230 0.000 2.046 81 L HA -0.090 4.250 4.340 0.001 0.000 0.208 81 L C 1.157 177.696 176.870 -0.552 0.000 1.077 81 L CA 1.840 56.391 54.840 -0.481 0.000 0.747 81 L CB -0.187 41.420 42.059 -0.753 0.000 0.896 81 L HN -0.010 nan 8.230 nan 0.000 0.432 82 F N -0.154 119.777 119.950 -0.031 0.000 2.660 82 F HA 0.215 4.743 4.527 0.001 0.000 0.302 82 F C 0.875 176.670 175.800 -0.009 0.000 1.103 82 F CA -0.312 57.683 58.000 -0.008 0.000 1.340 82 F CB -0.862 38.201 39.000 0.106 0.000 1.048 82 F HN 0.111 nan 8.300 nan 0.000 0.551 83 D N 0.861 121.305 120.400 0.073 0.000 2.701 83 D HA -0.229 4.411 4.640 0.001 0.000 0.235 83 D C 1.125 177.481 176.300 0.093 0.000 1.155 83 D CA 0.398 54.418 54.000 0.033 0.000 0.649 83 D CB -0.991 39.778 40.800 -0.052 0.000 1.050 83 D HN 0.338 nan 8.370 nan 0.000 0.425 84 L N -0.374 120.960 121.223 0.185 0.000 2.265 84 L HA -0.222 4.118 4.340 0.001 0.000 0.215 84 L C 2.584 179.552 176.870 0.164 0.000 1.117 84 L CA 1.510 56.495 54.840 0.241 0.000 0.782 84 L CB -0.501 41.726 42.059 0.280 0.000 0.914 84 L HN 0.317 nan 8.230 nan 0.000 0.441 85 Q N -0.177 119.684 119.800 0.102 0.000 2.297 85 Q HA -0.092 4.248 4.340 0.001 0.000 0.204 85 Q C 1.257 177.274 176.000 0.028 0.000 0.962 85 Q CA 0.587 56.431 55.803 0.069 0.000 0.879 85 Q CB -1.084 27.690 28.738 0.060 0.000 0.947 85 Q HN 0.378 nan 8.270 nan 0.000 0.462 86 C N 2.579 121.877 119.300 -0.003 0.000 2.538 86 C HA 0.142 4.602 4.460 0.001 0.000 0.408 86 C C 0.065 174.975 174.990 -0.133 0.000 1.421 86 C CA -0.143 58.811 59.018 -0.106 0.000 1.642 86 C CB -0.899 26.733 27.740 -0.180 0.000 2.553 86 C HN 0.619 nan 8.230 nan 0.000 0.604 87 N N 7.025 125.599 118.700 -0.210 0.000 2.621 87 N HA 0.310 5.050 4.740 0.001 0.000 0.237 87 N C -1.309 174.023 175.510 -0.297 0.000 0.997 87 N CA -1.956 50.982 53.050 -0.186 0.000 0.918 87 N CB 1.529 39.928 38.487 -0.147 0.000 1.122 87 N HN 0.509 nan 8.380 nan 0.000 0.510 88 P HA -0.167 nan 4.420 nan 0.000 0.219 88 P C 0.840 177.972 177.300 -0.281 0.000 1.146 88 P CA 1.186 64.084 63.100 -0.337 0.000 0.808 88 P CB 0.614 32.153 31.700 -0.268 0.000 0.779 89 Q N -0.821 118.861 119.800 -0.198 0.000 2.135 89 Q HA -0.124 4.217 4.340 0.001 0.000 0.204 89 Q C 2.235 178.132 176.000 -0.171 0.000 0.981 89 Q CA 1.035 56.747 55.803 -0.151 0.000 0.856 89 Q CB -0.355 28.322 28.738 -0.101 0.000 0.902 89 Q HN 0.260 nan 8.270 nan 0.000 0.425 90 I N -0.025 120.414 120.570 -0.219 0.000 2.133 90 I HA -0.198 3.973 4.170 0.001 0.000 0.238 90 I C 2.337 178.252 176.117 -0.337 0.000 1.074 90 I CA 1.121 62.289 61.300 -0.220 0.000 1.342 90 I CB -1.105 36.752 38.000 -0.239 0.000 1.053 90 I HN 0.059 nan 8.210 nan 0.000 0.404 91 V N 1.525 121.075 119.914 -0.608 0.000 2.427 91 V HA -0.217 3.904 4.120 0.001 0.000 0.248 91 V C 2.174 178.028 176.094 -0.400 0.000 1.051 91 V CA 1.562 63.408 62.300 -0.756 0.000 1.048 91 V CB -0.863 30.306 31.823 -1.091 0.000 0.666 91 V HN 0.421 nan 8.190 nan 0.000 0.456 92 N N 0.990 119.492 118.700 -0.329 0.000 2.331 92 N HA -0.071 4.670 4.740 0.001 0.000 0.180 92 N C 1.889 177.316 175.510 -0.138 0.000 1.019 92 N CA 1.437 54.349 53.050 -0.230 0.000 0.881 92 N CB -0.358 38.005 38.487 -0.207 0.000 0.972 92 N HN 0.542 nan 8.380 nan 0.000 0.435 93 G N 0.040 108.772 108.800 -0.114 0.000 2.484 93 G HA2 -0.000 3.960 3.960 0.001 0.000 0.218 93 G HA3 -0.000 3.960 3.960 0.001 0.000 0.218 93 G C 1.473 176.373 174.900 0.001 0.000 1.130 93 G CA 0.857 45.928 45.100 -0.049 0.000 0.784 93 G HN 0.410 nan 8.290 nan 0.000 0.543 94 A N 0.099 122.932 122.820 0.020 0.000 1.973 94 A HA 0.386 4.707 4.320 0.001 0.000 0.210 94 A C 2.119 179.791 177.584 0.148 0.000 1.200 94 A CA 0.297 52.411 52.037 0.128 0.000 0.707 94 A CB -0.096 19.077 19.000 0.289 0.000 0.862 94 A HN 0.217 nan 8.150 nan 0.000 0.461 95 L N -0.746 120.520 121.223 0.071 0.000 2.291 95 L HA 0.078 4.419 4.340 0.001 0.000 0.214 95 L C 1.954 178.851 176.870 0.045 0.000 1.120 95 L CA 1.641 56.516 54.840 0.059 0.000 0.799 95 L CB -1.981 39.989 42.059 -0.148 0.000 0.925 95 L HN 0.616 nan 8.230 nan 0.000 0.446 96 G N 0.580 109.381 108.800 0.001 0.000 2.561 96 G HA2 -0.450 3.511 3.960 0.001 0.000 0.289 96 G HA3 -0.450 3.511 3.960 0.001 0.000 0.289 96 G C 1.006 175.890 174.900 -0.028 0.000 1.169 96 G CA 0.706 45.809 45.100 0.005 0.000 0.980 96 G HN 0.250 nan 8.290 nan 0.000 0.550 97 R N 0.539 121.048 120.500 0.016 0.000 2.307 97 R HA 0.293 4.634 4.340 0.001 0.000 0.199 97 R C 2.481 178.777 176.300 -0.006 0.000 1.000 97 R CA 1.097 57.201 56.100 0.006 0.000 1.023 97 R CB -0.394 29.931 30.300 0.042 0.000 0.908 97 R HN 0.496 nan 8.270 nan 0.000 0.473 98 L N -0.907 120.308 121.223 -0.012 0.000 2.131 98 L HA -0.004 4.337 4.340 0.001 0.000 0.210 98 L C 1.197 177.847 176.870 -0.367 0.000 1.092 98 L CA 2.331 57.121 54.840 -0.083 0.000 0.759 98 L CB -0.800 41.177 42.059 -0.136 0.000 0.903 98 L HN 0.349 nan 8.230 nan 0.000 0.435 99 G N -2.102 106.388 108.800 -0.517 0.000 3.044 99 G HA2 0.139 4.099 3.960 0.001 0.000 0.223 99 G HA3 0.139 4.099 3.960 0.001 0.000 0.223 99 G C 1.546 176.256 174.900 -0.318 0.000 1.123 99 G CA 0.459 45.047 45.100 -0.853 0.000 0.765 99 G HN 0.481 nan 8.290 nan 0.000 0.546 100 A N 1.237 123.952 122.820 -0.176 0.000 2.032 100 A HA 0.139 4.459 4.320 0.001 0.000 0.221 100 A C 2.667 180.224 177.584 -0.045 0.000 1.165 100 A CA 2.244 54.229 52.037 -0.087 0.000 0.645 100 A CB -0.452 18.519 19.000 -0.048 0.000 0.807 100 A HN 0.687 nan 8.150 nan 0.000 0.453 101 A N 0.229 123.035 122.820 -0.023 0.000 1.873 101 A HA -0.056 4.264 4.320 0.001 0.000 0.215 101 A C 1.612 179.201 177.584 0.009 0.000 1.186 101 A CA 1.255 53.302 52.037 0.016 0.000 0.616 101 A CB -0.158 18.874 19.000 0.053 0.000 0.823 101 A HN 0.636 nan 8.150 nan 0.000 0.442 102 R N -0.933 119.572 120.500 0.008 0.000 2.629 102 R HA 0.259 4.600 4.340 0.001 0.000 0.277 102 R C -2.683 173.577 176.300 -0.067 0.000 1.637 102 R CA -1.316 54.753 56.100 -0.053 0.000 1.663 102 R CB 0.365 30.575 30.300 -0.151 0.000 1.228 102 R HN 0.194 nan 8.270 nan 0.000 0.632 103 P HA -0.117 nan 4.420 nan 0.000 0.223 103 P C 0.938 178.120 177.300 -0.196 0.000 1.144 103 P CA 1.345 64.371 63.100 -0.123 0.000 0.783 103 P CB 0.170 31.809 31.700 -0.101 0.000 0.771 104 G N -0.325 108.346 108.800 -0.216 0.000 3.141 104 G HA2 0.108 4.069 3.960 0.001 0.000 0.218 104 G HA3 0.108 4.069 3.960 0.001 0.000 0.218 104 G C 0.413 175.009 174.900 -0.507 0.000 1.170 104 G CA -0.342 44.575 45.100 -0.305 0.000 0.769 104 G HN 0.275 nan 8.290 nan 0.000 0.546 105 L N 1.150 122.038 121.223 -0.559 0.000 2.485 105 L HA 0.398 4.739 4.340 0.001 0.000 0.275 105 L C -0.116 176.352 176.870 -0.671 0.000 1.207 105 L CA -0.288 54.050 54.840 -0.837 0.000 0.855 105 L CB 0.549 41.906 42.059 -1.170 0.000 1.114 105 L HN 0.015 nan 8.230 nan 0.000 0.485 106 R N 3.812 123.967 120.500 -0.575 0.000 2.888 106 R HA 0.465 4.805 4.340 0.001 0.000 0.264 106 R C -1.415 174.799 176.300 -0.144 0.000 1.045 106 R CA -1.093 54.802 56.100 -0.342 0.000 0.962 106 R CB 1.266 31.221 30.300 -0.576 0.000 1.210 106 R HN 0.535 nan 8.270 nan 0.000 0.479 107 L N 3.392 124.554 121.223 -0.103 0.000 2.283 107 L HA 0.394 4.735 4.340 0.001 0.000 0.287 107 L C -2.314 174.404 176.870 -0.255 0.000 1.073 107 L CA -1.606 53.098 54.840 -0.227 0.000 0.822 107 L CB 0.714 42.568 42.059 -0.342 0.000 1.186 107 L HN 0.288 nan 8.230 nan 0.000 0.436 108 P HA 0.237 nan 4.420 nan 0.000 0.271 108 P C -0.015 177.088 177.300 -0.329 0.000 1.233 108 P CA 0.003 62.841 63.100 -0.436 0.000 0.764 108 P CB 0.978 32.153 31.700 -0.875 0.000 0.825 109 G N 2.230 110.850 108.800 -0.300 0.000 2.882 109 G HA2 0.532 4.493 3.960 0.001 0.000 0.164 109 G HA3 0.532 4.493 3.960 0.001 0.000 0.164 109 G C -0.440 174.304 174.900 -0.260 0.000 1.429 109 G CA -0.220 44.719 45.100 -0.268 0.000 1.059 109 G HN 0.667 nan 8.290 nan 0.000 0.581 110 C N -3.396 115.764 119.300 -0.233 0.000 3.323 110 C HA 0.720 5.181 4.460 0.001 0.000 0.324 110 C C 0.986 175.882 174.990 -0.156 0.000 1.428 110 C CA -0.168 58.732 59.018 -0.198 0.000 1.368 110 C CB 1.195 28.816 27.740 -0.198 0.000 1.731 110 C HN 0.737 nan 8.230 nan 0.000 0.455 111 V N 0.346 120.193 119.914 -0.113 0.000 3.565 111 V HA 0.285 4.406 4.120 0.001 0.000 0.260 111 V C -0.094 175.987 176.094 -0.022 0.000 1.231 111 V CA 1.911 64.177 62.300 -0.058 0.000 1.100 111 V CB -0.329 31.485 31.823 -0.014 0.000 0.807 111 V HN 1.008 nan 8.190 nan 0.000 0.454 112 D N -1.702 118.675 120.400 -0.037 0.000 2.861 112 D HA 0.521 5.161 4.640 0.001 0.000 0.216 112 D C 0.668 176.985 176.300 0.029 0.000 1.323 112 D CA 0.352 54.367 54.000 0.024 0.000 0.917 112 D CB 1.812 42.649 40.800 0.061 0.000 1.582 112 D HN 0.065 nan 8.370 nan 0.000 0.576 113 A N 3.197 126.081 122.820 0.106 0.000 1.940 113 A HA -0.130 4.191 4.320 0.001 0.000 0.219 113 A C 1.854 179.621 177.584 0.305 0.000 1.176 113 A CA 1.282 53.427 52.037 0.181 0.000 0.631 113 A CB -0.747 18.437 19.000 0.306 0.000 0.814 113 A HN 0.646 nan 8.150 nan 0.000 0.446 114 F N 0.786 120.822 119.950 0.143 0.000 2.134 114 F HA -0.126 4.401 4.527 0.001 0.000 0.299 114 F C 2.140 177.978 175.800 0.064 0.000 1.097 114 F CA 2.011 60.084 58.000 0.121 0.000 1.264 114 F CB -0.404 38.668 39.000 0.120 0.000 1.001 114 F HN 0.451 nan 8.300 nan 0.000 0.479 115 E N -0.354 119.693 120.200 -0.255 0.000 2.077 115 E HA -0.314 4.036 4.350 0.001 0.000 0.193 115 E C 2.191 178.502 176.600 -0.481 0.000 0.989 115 E CA 1.340 57.314 56.400 -0.709 0.000 0.800 115 E CB -0.260 28.893 29.700 -0.913 0.000 0.746 115 E HN 0.404 nan 8.360 nan 0.000 0.452 116 Q N 0.063 119.728 119.800 -0.225 0.000 2.167 116 Q HA -0.062 4.279 4.340 0.001 0.000 0.202 116 Q C 1.874 177.896 176.000 0.038 0.000 0.970 116 Q CA 1.770 57.506 55.803 -0.111 0.000 0.855 116 Q CB -0.678 27.971 28.738 -0.148 0.000 0.911 116 Q HN 0.373 nan 8.270 nan 0.000 0.438 117 G N -0.780 108.062 108.800 0.069 0.000 2.402 117 G HA2 -0.182 3.779 3.960 0.001 0.000 0.216 117 G HA3 -0.182 3.779 3.960 0.001 0.000 0.216 117 G C 1.425 176.225 174.900 -0.166 0.000 1.162 117 G CA 0.911 45.915 45.100 -0.161 0.000 0.777 117 G HN 0.305 nan 8.290 nan 0.000 0.539 118 V N 0.711 120.470 119.914 -0.257 0.000 2.407 118 V HA -0.159 3.961 4.120 0.001 0.000 0.248 118 V C 2.939 179.048 176.094 0.024 0.000 1.055 118 V CA 1.839 64.061 62.300 -0.131 0.000 1.049 118 V CB -0.426 31.338 31.823 -0.098 0.000 0.662 118 V HN 0.321 nan 8.190 nan 0.000 0.455 119 R N 0.013 120.521 120.500 0.014 0.000 2.075 119 R HA -0.077 4.263 4.340 0.001 0.000 0.232 119 R C 2.469 178.872 176.300 0.171 0.000 1.126 119 R CA 1.382 57.540 56.100 0.096 0.000 0.963 119 R CB -0.592 29.742 30.300 0.056 0.000 0.858 119 R HN 0.532 nan 8.270 nan 0.000 0.435 120 A N 1.667 124.588 122.820 0.169 0.000 1.865 120 A HA -0.166 4.154 4.320 0.001 0.000 0.217 120 A C 2.192 179.938 177.584 0.268 0.000 1.191 120 A CA 1.297 53.497 52.037 0.272 0.000 0.623 120 A CB -0.586 18.511 19.000 0.162 0.000 0.826 120 A HN 0.167 nan 8.150 nan 0.000 0.444 121 I N -0.257 120.402 120.570 0.148 0.000 2.151 121 I HA -0.282 3.889 4.170 0.001 0.000 0.243 121 I C 2.190 178.394 176.117 0.145 0.000 1.080 121 I CA 1.341 62.724 61.300 0.139 0.000 1.339 121 I CB -0.326 37.717 38.000 0.071 0.000 1.039 121 I HN 0.287 nan 8.210 nan 0.000 0.409 122 L N 0.220 121.519 121.223 0.127 0.000 2.465 122 L HA -0.050 4.291 4.340 0.001 0.000 0.224 122 L C 2.293 179.225 176.870 0.103 0.000 1.145 122 L CA 0.807 55.708 54.840 0.102 0.000 0.834 122 L CB -0.737 41.382 42.059 0.100 0.000 0.944 122 L HN 0.308 nan 8.230 nan 0.000 0.451 123 G N -0.997 107.908 108.800 0.176 0.000 2.985 123 G HA2 -0.026 3.934 3.960 0.001 0.000 0.209 123 G HA3 -0.026 3.934 3.960 0.001 0.000 0.209 123 G C 0.592 175.524 174.900 0.053 0.000 1.165 123 G CA -0.331 44.867 45.100 0.164 0.000 0.776 123 G HN 0.314 nan 8.290 nan 0.000 0.541 124 Q N 0.075 119.919 119.800 0.073 0.000 2.311 124 Q HA 0.355 4.696 4.340 0.001 0.000 0.272 124 Q C 0.882 176.765 176.000 -0.196 0.000 1.012 124 Q CA -0.279 55.457 55.803 -0.112 0.000 0.891 124 Q CB 1.202 29.957 28.738 0.028 0.000 1.201 124 Q HN 0.033 nan 8.270 nan 0.000 0.391 125 L N 0.571 121.592 121.223 -0.336 0.000 3.159 125 L HA -0.294 4.046 4.340 0.001 0.000 0.370 125 L C 0.571 177.273 176.870 -0.280 0.000 1.458 125 L CA 1.969 56.636 54.840 -0.289 0.000 3.093 125 L CB -2.052 39.897 42.059 -0.184 0.000 1.152 125 L HN 0.622 nan 8.230 nan 0.000 0.779 126 V N -0.299 119.493 119.914 -0.203 0.000 3.441 126 V HA 0.504 4.624 4.120 0.001 0.000 0.300 126 V C 1.153 177.137 176.094 -0.183 0.000 1.091 126 V CA 0.115 62.313 62.300 -0.170 0.000 1.099 126 V CB 1.117 32.878 31.823 -0.103 0.000 1.138 126 V HN 0.718 nan 8.190 nan 0.000 0.471 127 S N 0.595 116.206 115.700 -0.147 0.000 2.614 127 S HA 0.274 4.745 4.470 0.001 0.000 0.265 127 S C 0.910 175.442 174.600 -0.113 0.000 1.303 127 S CA 0.020 58.139 58.200 -0.135 0.000 1.000 127 S CB 1.226 64.361 63.200 -0.108 0.000 0.935 127 S HN 0.885 nan 8.310 nan 0.000 0.551 128 V N 2.148 121.986 119.914 -0.127 0.000 2.287 128 V HA -0.199 3.922 4.120 0.001 0.000 0.248 128 V C 3.027 179.070 176.094 -0.085 0.000 1.053 128 V CA 2.464 64.692 62.300 -0.121 0.000 1.027 128 V CB -1.849 29.866 31.823 -0.179 0.000 0.646 128 V HN 1.028 nan 8.190 nan 0.000 0.447 129 A N -0.829 121.940 122.820 -0.084 0.000 1.908 129 A HA -0.293 4.027 4.320 0.001 0.000 0.218 129 A C 2.159 179.717 177.584 -0.043 0.000 1.181 129 A CA 2.516 54.516 52.037 -0.061 0.000 0.627 129 A CB -0.563 18.402 19.000 -0.059 0.000 0.818 129 A HN 0.463 nan 8.150 nan 0.000 0.445 130 M N 0.017 119.587 119.600 -0.050 0.000 2.117 130 M HA -0.004 4.477 4.480 0.001 0.000 0.262 130 M C 2.219 178.506 176.300 -0.021 0.000 1.065 130 M CA 1.554 56.830 55.300 -0.039 0.000 1.114 130 M CB -0.752 31.816 32.600 -0.054 0.000 1.361 130 M HN 0.400 nan 8.290 nan 0.000 0.408 131 A N -0.353 122.456 122.820 -0.019 0.000 1.883 131 A HA -0.040 4.280 4.320 0.001 0.000 0.217 131 A C 2.367 179.970 177.584 0.033 0.000 1.186 131 A CA 2.258 54.303 52.037 0.014 0.000 0.624 131 A CB -1.524 17.492 19.000 0.027 0.000 0.822 131 A HN 0.607 nan 8.150 nan 0.000 0.444 132 A N -0.892 121.940 122.820 0.020 0.000 1.986 132 A HA -0.195 4.126 4.320 0.001 0.000 0.220 132 A C 2.154 179.758 177.584 0.033 0.000 1.171 132 A CA 2.114 54.171 52.037 0.034 0.000 0.640 132 A CB -0.365 18.641 19.000 0.010 0.000 0.811 132 A HN 0.345 nan 8.150 nan 0.000 0.451 133 K N -0.347 120.062 120.400 0.015 0.000 2.007 133 K HA 0.014 4.335 4.320 0.001 0.000 0.206 133 K C 1.983 178.594 176.600 0.019 0.000 1.047 133 K CA 1.328 57.621 56.287 0.010 0.000 0.937 133 K CB -0.789 31.708 32.500 -0.004 0.000 0.718 133 K HN 0.534 nan 8.250 nan 0.000 0.438 134 L N 1.074 122.310 121.223 0.022 0.000 2.012 134 L HA -0.213 4.128 4.340 0.001 0.000 0.210 134 L C 1.981 178.880 176.870 0.048 0.000 1.073 134 L CA 1.840 56.698 54.840 0.030 0.000 0.748 134 L CB -0.574 41.503 42.059 0.029 0.000 0.891 134 L HN 0.193 nan 8.230 nan 0.000 0.431 135 T N 0.054 114.651 114.554 0.072 0.000 2.759 135 T HA -0.201 4.150 4.350 0.001 0.000 0.269 135 T C 1.833 176.580 174.700 0.079 0.000 1.042 135 T CA 1.239 63.405 62.100 0.110 0.000 1.140 135 T CB -0.383 68.591 68.868 0.176 0.000 0.864 135 T HN 0.574 nan 8.240 nan 0.000 0.455 136 A N 1.305 124.161 122.820 0.061 0.000 1.972 136 A HA -0.063 4.257 4.320 0.001 0.000 0.219 136 A C 2.379 179.970 177.584 0.011 0.000 1.169 136 A CA 1.415 53.475 52.037 0.039 0.000 0.635 136 A CB -0.395 18.622 19.000 0.029 0.000 0.810 136 A HN 0.336 nan 8.150 nan 0.000 0.446 137 R N -1.012 119.494 120.500 0.010 0.000 2.093 137 R HA 0.029 4.370 4.340 0.001 0.000 0.224 137 R C 1.943 178.240 176.300 -0.004 0.000 1.101 137 R CA 1.142 57.238 56.100 -0.005 0.000 0.979 137 R CB -0.368 29.932 30.300 -0.001 0.000 0.877 137 R HN 0.343 nan 8.270 nan 0.000 0.441 138 V N 0.536 120.466 119.914 0.026 0.000 2.427 138 V HA -0.209 3.911 4.120 0.001 0.000 0.248 138 V C 2.232 178.332 176.094 0.011 0.000 1.051 138 V CA 1.964 64.311 62.300 0.079 0.000 1.048 138 V CB -0.593 31.264 31.823 0.057 0.000 0.666 138 V HN 0.419 nan 8.190 nan 0.000 0.456 139 A N -0.367 122.393 122.820 -0.101 0.000 1.873 139 A HA -0.274 4.046 4.320 0.001 0.000 0.215 139 A C 2.181 179.725 177.584 -0.068 0.000 1.186 139 A CA 2.039 53.979 52.037 -0.162 0.000 0.616 139 A CB -0.564 18.356 19.000 -0.132 0.000 0.823 139 A HN 0.528 nan 8.150 nan 0.000 0.442 140 Q N -0.034 119.736 119.800 -0.051 0.000 2.045 140 Q HA -0.156 4.184 4.340 0.001 0.000 0.206 140 Q C 1.913 177.851 176.000 -0.104 0.000 0.991 140 Q CA 2.128 57.898 55.803 -0.056 0.000 0.851 140 Q CB -0.512 28.196 28.738 -0.050 0.000 0.911 140 Q HN 0.603 nan 8.270 nan 0.000 0.418 141 L N -1.198 119.917 121.223 -0.179 0.000 2.109 141 L HA -0.128 4.213 4.340 0.001 0.000 0.207 141 L C 1.019 177.585 176.870 -0.506 0.000 1.086 141 L CA 1.314 55.920 54.840 -0.390 0.000 0.760 141 L CB 0.007 41.709 42.059 -0.594 0.000 0.910 141 L HN 0.390 nan 8.230 nan 0.000 0.437 142 Y N -1.214 119.055 120.300 -0.053 0.000 2.481 142 Y HA 0.324 4.875 4.550 0.001 0.000 0.247 142 Y C 1.149 177.020 175.900 -0.048 0.000 1.151 142 Y CA -0.199 57.873 58.100 -0.046 0.000 1.238 142 Y CB 0.255 38.685 38.460 -0.050 0.000 1.179 142 Y HN -0.011 nan 8.280 nan 0.000 0.524 143 G N 0.530 109.358 108.800 0.046 0.000 2.400 143 G HA2 0.408 4.368 3.960 0.001 0.000 0.301 143 G HA3 0.408 4.368 3.960 0.001 0.000 0.301 143 G C -0.639 174.292 174.900 0.052 0.000 1.154 143 G CA -0.555 44.567 45.100 0.036 0.000 0.852 143 G HN 0.145 nan 8.290 nan 0.000 0.511 144 E N 0.643 120.887 120.200 0.074 0.000 2.259 144 E HA 0.200 4.550 4.350 0.001 0.000 0.281 144 E C 0.255 176.907 176.600 0.087 0.000 1.027 144 E CA -0.311 56.133 56.400 0.073 0.000 0.838 144 E CB 1.750 31.495 29.700 0.076 0.000 1.066 144 E HN 0.334 nan 8.360 nan 0.000 0.401 145 R N 2.249 122.795 120.500 0.076 0.000 2.582 145 R HA 0.197 4.538 4.340 0.001 0.000 0.271 145 R C -0.702 175.663 176.300 0.109 0.000 1.078 145 R CA -0.591 55.565 56.100 0.094 0.000 1.127 145 R CB 0.464 30.806 30.300 0.069 0.000 1.038 145 R HN 0.295 nan 8.270 nan 0.000 0.500 146 L N 3.099 124.413 121.223 0.152 0.000 2.276 146 L HA 0.097 4.437 4.340 0.001 0.000 0.286 146 L C 0.993 177.930 176.870 0.113 0.000 1.061 146 L CA 0.365 55.301 54.840 0.161 0.000 0.807 146 L CB 1.337 43.550 42.059 0.257 0.000 1.177 146 L HN 0.659 nan 8.230 nan 0.000 0.429 147 D N 1.049 121.488 120.400 0.064 0.000 2.117 147 D HA -0.197 4.444 4.640 0.001 0.000 0.197 147 D C 1.214 177.484 176.300 -0.050 0.000 0.987 147 D CA 1.444 55.452 54.000 0.013 0.000 0.829 147 D CB 0.273 41.076 40.800 0.005 0.000 0.961 147 D HN 0.691 nan 8.370 nan 0.000 0.460 148 D N -1.385 118.955 120.400 -0.101 0.000 2.289 148 D HA -0.072 4.568 4.640 0.001 0.000 0.207 148 D C -0.337 175.519 176.300 -0.741 0.000 0.966 148 D CA 0.371 54.134 54.000 -0.394 0.000 0.868 148 D CB 0.185 40.730 40.800 -0.424 0.000 0.943 148 D HN 0.006 nan 8.370 nan 0.000 0.514 149 F N -0.810 119.197 119.950 0.095 0.000 2.872 149 F HA 0.342 4.869 4.527 0.001 0.000 0.365 149 F C -1.814 174.081 175.800 0.159 0.000 1.296 149 F CA -2.002 56.088 58.000 0.150 0.000 1.199 149 F CB 1.803 40.930 39.000 0.212 0.000 1.687 149 F HN -0.213 nan 8.300 nan 0.000 0.604 150 P HA -0.235 nan 4.420 nan 0.000 0.219 150 P C 0.325 177.690 177.300 0.109 0.000 1.161 150 P CA 1.777 64.950 63.100 0.122 0.000 0.909 150 P CB 0.157 31.894 31.700 0.063 0.000 0.793 151 E N -2.347 117.897 120.200 0.073 0.000 2.320 151 E HA 0.167 4.517 4.350 0.001 0.000 0.234 151 E C -0.745 175.788 176.600 -0.112 0.000 1.290 151 E CA -0.134 56.255 56.400 -0.019 0.000 1.545 151 E CB -0.976 28.680 29.700 -0.074 0.000 1.379 151 E HN 0.318 nan 8.360 nan 0.000 0.437 152 Y N 0.538 120.898 120.300 0.100 0.000 2.376 152 Y HA 0.492 5.042 4.550 0.001 0.000 0.340 152 Y C -0.462 175.494 175.900 0.092 0.000 0.965 152 Y CA -1.526 56.627 58.100 0.088 0.000 1.078 152 Y CB 1.495 40.014 38.460 0.099 0.000 1.193 152 Y HN 0.200 nan 8.280 nan 0.000 0.452 153 I N 2.915 123.638 120.570 0.255 0.000 2.569 153 I HA 0.515 4.685 4.170 0.001 0.000 0.296 153 I C -0.944 175.291 176.117 0.196 0.000 1.028 153 I CA -0.548 60.858 61.300 0.177 0.000 1.082 153 I CB 0.956 39.020 38.000 0.106 0.000 1.264 153 I HN 0.609 nan 8.210 nan 0.000 0.429 154 C N 6.037 125.440 119.300 0.171 0.000 2.536 154 C HA 0.258 4.718 4.460 0.001 0.000 0.396 154 C C 0.282 175.398 174.990 0.210 0.000 1.279 154 C CA -0.399 58.735 59.018 0.194 0.000 2.148 154 C CB 0.111 27.953 27.740 0.170 0.000 2.584 154 C HN 0.627 nan 8.230 nan 0.000 0.579 155 F N 4.137 124.164 119.950 0.129 0.000 2.563 155 F HA 0.243 4.770 4.527 0.001 0.000 0.363 155 F C -1.709 174.188 175.800 0.162 0.000 1.123 155 F CA -1.188 56.893 58.000 0.134 0.000 1.307 155 F CB 0.267 39.341 39.000 0.123 0.000 1.115 155 F HN 0.455 nan 8.300 nan 0.000 0.592 156 P HA 0.014 nan 4.420 nan 0.000 0.264 156 P C -0.694 176.791 177.300 0.309 0.000 1.183 156 P CA 0.103 63.203 63.100 0.001 0.000 0.763 156 P CB 0.318 31.933 31.700 -0.142 0.000 0.807 157 T N 1.358 116.051 114.554 0.231 0.000 2.816 157 T HA 0.237 4.588 4.350 0.001 0.000 0.282 157 T C -1.854 172.898 174.700 0.085 0.000 0.993 157 T CA -1.627 60.592 62.100 0.198 0.000 0.994 157 T CB 0.237 69.156 68.868 0.084 0.000 1.025 157 T HN 0.136 nan 8.240 nan 0.000 0.529 158 P HA -0.119 nan 4.420 nan 0.000 0.217 158 P C 1.966 179.123 177.300 -0.237 0.000 1.150 158 P CA 0.944 63.671 63.100 -0.622 0.000 0.832 158 P CB -0.001 31.229 31.700 -0.782 0.000 0.787 159 Q N -0.252 119.464 119.800 -0.140 0.000 2.079 159 Q HA -0.167 4.173 4.340 0.001 0.000 0.200 159 Q C 2.158 178.131 176.000 -0.044 0.000 0.974 159 Q CA 1.409 57.163 55.803 -0.081 0.000 0.840 159 Q CB -0.991 27.715 28.738 -0.053 0.000 0.898 159 Q HN 0.146 nan 8.270 nan 0.000 0.430 160 R N 1.235 121.728 120.500 -0.012 0.000 2.066 160 R HA 0.052 4.393 4.340 0.001 0.000 0.232 160 R C 2.388 178.645 176.300 -0.071 0.000 1.131 160 R CA 1.054 57.163 56.100 0.014 0.000 0.955 160 R CB -0.627 29.720 30.300 0.078 0.000 0.851 160 R HN 0.315 nan 8.270 nan 0.000 0.432 161 L N -0.190 120.980 121.223 -0.090 0.000 2.201 161 L HA -0.008 4.333 4.340 0.001 0.000 0.212 161 L C 2.223 179.014 176.870 -0.133 0.000 1.105 161 L CA 1.047 55.770 54.840 -0.196 0.000 0.775 161 L CB -0.407 41.661 42.059 0.014 0.000 0.913 161 L HN 0.327 nan 8.230 nan 0.000 0.440 162 A N -0.294 122.480 122.820 -0.077 0.000 2.014 162 A HA 0.041 4.361 4.320 0.001 0.000 0.218 162 A C 2.058 179.606 177.584 -0.060 0.000 1.163 162 A CA 1.297 53.294 52.037 -0.066 0.000 0.652 162 A CB -0.323 18.630 19.000 -0.079 0.000 0.808 162 A HN 0.343 nan 8.150 nan 0.000 0.449 163 A N -0.880 121.906 122.820 -0.056 0.000 2.460 163 A HA 0.678 4.998 4.320 0.001 0.000 0.258 163 A C 0.915 178.491 177.584 -0.013 0.000 1.300 163 A CA 0.456 52.478 52.037 -0.026 0.000 0.913 163 A CB -0.741 18.255 19.000 -0.006 0.000 1.031 163 A HN 0.754 nan 8.150 nan 0.000 0.512 164 A N -0.035 122.741 122.820 -0.073 0.000 2.302 164 A HA 0.514 4.835 4.320 0.001 0.000 0.285 164 A C -0.380 177.210 177.584 0.009 0.000 1.105 164 A CA -0.369 51.634 52.037 -0.056 0.000 0.816 164 A CB 0.250 18.985 19.000 -0.441 0.000 1.067 164 A HN 0.334 nan 8.150 nan 0.000 0.489 165 D N 1.483 121.935 120.400 0.088 0.000 2.312 165 D HA 0.386 5.026 4.640 0.001 0.000 0.252 165 D C -1.758 174.581 176.300 0.065 0.000 1.150 165 D CA -1.528 52.513 54.000 0.068 0.000 0.870 165 D CB 1.148 41.993 40.800 0.076 0.000 1.153 165 D HN 0.110 nan 8.370 nan 0.000 0.457 166 P HA -0.187 nan 4.420 nan 0.000 0.216 166 P C 1.039 178.366 177.300 0.046 0.000 1.150 166 P CA 1.049 64.170 63.100 0.036 0.000 0.843 166 P CB 0.242 31.957 31.700 0.026 0.000 0.787 167 Q N -0.749 119.077 119.800 0.044 0.000 2.167 167 Q HA -0.068 4.273 4.340 0.001 0.000 0.202 167 Q C 2.105 178.136 176.000 0.052 0.000 0.970 167 Q CA 1.715 57.542 55.803 0.039 0.000 0.855 167 Q CB -1.236 27.520 28.738 0.030 0.000 0.911 167 Q HN 0.137 nan 8.270 nan 0.000 0.438 168 A N -0.216 122.651 122.820 0.078 0.000 1.873 168 A HA -0.132 4.189 4.320 0.001 0.000 0.215 168 A C 1.810 179.467 177.584 0.122 0.000 1.186 168 A CA 1.113 53.210 52.037 0.100 0.000 0.616 168 A CB -0.609 18.488 19.000 0.161 0.000 0.823 168 A HN 0.369 nan 8.150 nan 0.000 0.442 169 L N 0.026 121.342 121.223 0.154 0.000 2.083 169 L HA -0.149 4.191 4.340 0.001 0.000 0.209 169 L C 2.424 179.343 176.870 0.081 0.000 1.083 169 L CA 2.255 57.182 54.840 0.145 0.000 0.752 169 L CB -1.102 41.016 42.059 0.099 0.000 0.899 169 L HN 0.574 nan 8.230 nan 0.000 0.433 170 K N 0.157 120.593 120.400 0.059 0.000 2.097 170 K HA -0.153 4.167 4.320 0.001 0.000 0.206 170 K C 1.939 178.558 176.600 0.030 0.000 1.049 170 K CA 1.338 57.647 56.287 0.037 0.000 0.933 170 K CB 0.091 32.608 32.500 0.029 0.000 0.717 170 K HN 0.231 nan 8.250 nan 0.000 0.442 171 A N 0.865 123.705 122.820 0.033 0.000 2.121 171 A HA -0.065 4.255 4.320 0.001 0.000 0.218 171 A C 1.713 179.306 177.584 0.015 0.000 1.154 171 A CA 0.787 52.836 52.037 0.020 0.000 0.679 171 A CB -0.210 18.800 19.000 0.016 0.000 0.795 171 A HN 0.252 nan 8.150 nan 0.000 0.458 172 L N -1.403 119.836 121.223 0.027 0.000 2.554 172 L HA 0.168 4.509 4.340 0.001 0.000 0.226 172 L C 1.400 178.279 176.870 0.015 0.000 1.137 172 L CA 1.514 56.367 54.840 0.021 0.000 0.863 172 L CB -1.403 40.680 42.059 0.039 0.000 0.985 172 L HN 0.670 nan 8.230 nan 0.000 0.451 173 G N 0.920 109.729 108.800 0.014 0.000 2.468 173 G HA2 -0.123 3.837 3.960 0.001 0.000 0.143 173 G HA3 -0.123 3.837 3.960 0.001 0.000 0.143 173 G C -0.129 174.775 174.900 0.007 0.000 1.065 173 G CA 0.160 45.263 45.100 0.006 0.000 0.776 173 G HN 0.293 nan 8.290 nan 0.000 0.486 174 M N -1.977 117.630 119.600 0.012 0.000 2.470 174 M HA 0.786 5.267 4.480 0.001 0.000 0.285 174 M C -3.149 173.158 176.300 0.011 0.000 1.213 174 M CA -2.209 53.097 55.300 0.011 0.000 0.901 174 M CB 1.704 34.319 32.600 0.024 0.000 1.718 174 M HN -0.091 nan 8.290 nan 0.000 0.469 175 P HA 0.094 nan 4.420 nan 0.000 0.271 175 P C 0.471 177.778 177.300 0.012 0.000 1.233 175 P CA -0.554 62.549 63.100 0.005 0.000 0.789 175 P CB 0.549 32.248 31.700 -0.001 0.000 0.951 176 L N 1.745 122.975 121.223 0.011 0.000 2.012 176 L HA -0.197 4.144 4.340 0.001 0.000 0.210 176 L C 1.907 178.787 176.870 0.016 0.000 1.073 176 L CA 2.037 56.886 54.840 0.015 0.000 0.748 176 L CB -0.831 41.235 42.059 0.012 0.000 0.891 176 L HN 0.186 nan 8.230 nan 0.000 0.431 177 K N -0.395 120.013 120.400 0.012 0.000 2.113 177 K HA -0.240 4.081 4.320 0.001 0.000 0.208 177 K C 2.335 178.947 176.600 0.021 0.000 1.047 177 K CA 1.670 57.965 56.287 0.013 0.000 0.928 177 K CB -0.405 32.100 32.500 0.008 0.000 0.716 177 K HN 0.292 nan 8.250 nan 0.000 0.446 178 R N 0.656 121.170 120.500 0.023 0.000 2.075 178 R HA -0.018 4.323 4.340 0.001 0.000 0.232 178 R C 2.169 178.492 176.300 0.039 0.000 1.126 178 R CA 1.376 57.496 56.100 0.033 0.000 0.963 178 R CB -0.395 29.922 30.300 0.030 0.000 0.858 178 R HN 0.193 nan 8.270 nan 0.000 0.435 179 A N 0.483 123.323 122.820 0.034 0.000 1.933 179 A HA -0.186 4.134 4.320 0.001 0.000 0.218 179 A C 1.912 179.516 177.584 0.034 0.000 1.175 179 A CA 1.704 53.761 52.037 0.034 0.000 0.628 179 A CB -0.445 18.576 19.000 0.035 0.000 0.814 179 A HN 0.495 nan 8.150 nan 0.000 0.444 180 E N -0.314 119.907 120.200 0.035 0.000 2.047 180 E HA -0.090 4.261 4.350 0.001 0.000 0.191 180 E C 2.354 178.994 176.600 0.066 0.000 0.987 180 E CA 0.922 57.347 56.400 0.041 0.000 0.799 180 E CB -0.305 29.411 29.700 0.027 0.000 0.752 180 E HN 0.609 nan 8.360 nan 0.000 0.449 181 A N 1.197 124.053 122.820 0.061 0.000 1.948 181 A HA -0.201 4.120 4.320 0.001 0.000 0.220 181 A C 2.174 179.833 177.584 0.126 0.000 1.177 181 A CA 1.200 53.290 52.037 0.088 0.000 0.636 181 A CB -0.669 18.373 19.000 0.069 0.000 0.815 181 A HN 0.148 nan 8.150 nan 0.000 0.449 182 L N -0.812 120.465 121.223 0.090 0.000 2.056 182 L HA -0.154 4.187 4.340 0.001 0.000 0.207 182 L C 2.491 179.432 176.870 0.119 0.000 1.078 182 L CA 1.267 56.163 54.840 0.093 0.000 0.749 182 L CB -0.535 41.553 42.059 0.048 0.000 0.901 182 L HN 0.374 nan 8.230 nan 0.000 0.433 183 I N -0.810 119.807 120.570 0.078 0.000 2.286 183 I HA -0.324 3.847 4.170 0.001 0.000 0.248 183 I C 2.565 178.721 176.117 0.066 0.000 1.115 183 I CA 1.320 62.650 61.300 0.051 0.000 1.392 183 I CB -0.382 37.628 38.000 0.018 0.000 1.065 183 I HN 0.314 nan 8.210 nan 0.000 0.418 184 H N 0.916 119.990 119.070 0.006 0.000 2.357 184 H HA -0.131 4.426 4.556 0.001 0.000 0.301 184 H C 2.198 177.518 175.328 -0.013 0.000 1.082 184 H CA 1.423 57.446 56.048 -0.042 0.000 1.342 184 H CB 0.100 29.821 29.762 -0.069 0.000 1.389 184 H HN 0.150 nan 8.280 nan 0.000 0.511 185 L N 0.037 121.392 121.223 0.220 0.000 2.046 185 L HA -0.126 4.214 4.340 0.001 0.000 0.208 185 L C 2.368 179.414 176.870 0.292 0.000 1.077 185 L CA 1.584 56.603 54.840 0.299 0.000 0.747 185 L CB -1.058 41.182 42.059 0.303 0.000 0.896 185 L HN 0.517 nan 8.230 nan 0.000 0.432 186 A N 0.103 123.089 122.820 0.276 0.000 1.902 186 A HA -0.275 4.046 4.320 0.001 0.000 0.217 186 A C 1.907 179.416 177.584 -0.124 0.000 1.181 186 A CA 2.126 54.208 52.037 0.074 0.000 0.623 186 A CB -0.803 18.247 19.000 0.082 0.000 0.818 186 A HN 0.596 nan 8.150 nan 0.000 0.443 187 N N 0.056 118.681 118.700 -0.124 0.000 2.120 187 N HA -0.059 4.682 4.740 0.001 0.000 0.188 187 N C 1.923 177.321 175.510 -0.188 0.000 1.024 187 N CA 1.288 54.228 53.050 -0.183 0.000 0.852 187 N CB -0.285 38.057 38.487 -0.242 0.000 1.003 187 N HN 0.485 nan 8.380 nan 0.000 0.424 188 A N 0.932 123.627 122.820 -0.209 0.000 1.940 188 A HA -0.060 4.260 4.320 0.001 0.000 0.219 188 A C 2.280 179.864 177.584 -0.000 0.000 1.176 188 A CA 1.776 53.748 52.037 -0.109 0.000 0.631 188 A CB -0.934 18.062 19.000 -0.008 0.000 0.814 188 A HN 0.359 nan 8.150 nan 0.000 0.446 189 A N -0.307 122.507 122.820 -0.010 0.000 1.902 189 A HA -0.020 4.301 4.320 0.001 0.000 0.217 189 A C 2.162 179.680 177.584 -0.109 0.000 1.181 189 A CA 1.442 53.446 52.037 -0.056 0.000 0.623 189 A CB -0.562 18.265 19.000 -0.287 0.000 0.818 189 A HN 0.476 nan 8.150 nan 0.000 0.443 190 L N -0.767 120.367 121.223 -0.149 0.000 2.046 190 L HA -0.183 4.157 4.340 0.001 0.000 0.208 190 L C 2.423 179.250 176.870 -0.071 0.000 1.077 190 L CA 1.582 56.350 54.840 -0.120 0.000 0.747 190 L CB -0.539 41.446 42.059 -0.125 0.000 0.896 190 L HN 0.472 nan 8.230 nan 0.000 0.432 191 E N -0.347 119.814 120.200 -0.065 0.000 2.358 191 E HA -0.024 4.326 4.350 0.001 0.000 0.195 191 E C 1.312 177.907 176.600 -0.010 0.000 1.010 191 E CA 0.528 56.904 56.400 -0.041 0.000 0.856 191 E CB 0.105 29.772 29.700 -0.054 0.000 0.795 191 E HN 0.577 nan 8.360 nan 0.000 0.504 192 G N 1.066 109.870 108.800 0.006 0.000 2.132 192 G HA2 -0.270 3.691 3.960 0.001 0.000 0.234 192 G HA3 -0.270 3.691 3.960 0.001 0.000 0.234 192 G C 0.904 175.849 174.900 0.074 0.000 0.989 192 G CA 0.619 45.743 45.100 0.039 0.000 0.676 192 G HN 0.269 nan 8.290 nan 0.000 0.522 193 T N -0.019 114.588 114.554 0.089 0.000 3.088 193 T HA 0.240 4.590 4.350 0.001 0.000 0.259 193 T C 0.847 175.706 174.700 0.266 0.000 1.122 193 T CA 0.512 62.703 62.100 0.151 0.000 1.095 193 T CB 0.120 69.056 68.868 0.113 0.000 0.930 193 T HN 0.321 nan 8.240 nan 0.000 0.508 194 L N 3.426 124.802 121.223 0.256 0.000 2.262 194 L HA 0.430 4.770 4.340 0.001 0.000 0.288 194 L C -2.771 174.288 176.870 0.313 0.000 1.035 194 L CA -2.400 52.626 54.840 0.310 0.000 0.820 194 L CB 1.130 43.373 42.059 0.306 0.000 1.204 194 L HN -0.104 nan 8.230 nan 0.000 0.424 195 P HA 0.091 nan 4.420 nan 0.000 0.261 195 P C 0.543 178.123 177.300 0.466 0.000 1.203 195 P CA 0.040 63.327 63.100 0.312 0.000 0.767 195 P CB 0.408 32.227 31.700 0.198 0.000 0.785 196 M N 0.776 120.537 119.600 0.268 0.000 2.561 196 M HA 0.092 4.572 4.480 0.001 0.000 0.238 196 M C 0.787 177.202 176.300 0.191 0.000 1.131 196 M CA 0.746 56.209 55.300 0.271 0.000 1.046 196 M CB -0.529 32.178 32.600 0.178 0.000 1.532 196 M HN 0.256 nan 8.290 nan 0.000 0.497 197 T N 0.039 114.624 114.554 0.051 0.000 2.896 197 T HA 0.531 4.882 4.350 0.001 0.000 0.297 197 T C -0.813 173.624 174.700 -0.438 0.000 1.108 197 T CA -0.657 61.396 62.100 -0.079 0.000 1.004 197 T CB 1.959 70.783 68.868 -0.072 0.000 1.159 197 T HN 0.161 nan 8.240 nan 0.000 0.499 198 I N 5.546 125.858 120.570 -0.429 0.000 2.668 198 I HA 0.274 4.445 4.170 0.001 0.000 0.285 198 I C -1.695 174.068 176.117 -0.591 0.000 1.168 198 I CA -1.459 59.426 61.300 -0.691 0.000 1.424 198 I CB 0.913 38.761 38.000 -0.254 0.000 1.377 198 I HN 0.489 nan 8.210 nan 0.000 0.560 199 P HA 0.170 nan 4.420 nan 0.000 0.276 199 P C 0.449 177.576 177.300 -0.288 0.000 1.244 199 P CA -0.402 62.413 63.100 -0.473 0.000 0.801 199 P CB 1.102 32.480 31.700 -0.537 0.000 1.006 200 G N 0.818 109.506 108.800 -0.186 0.000 2.422 200 G HA2 -0.173 3.788 3.960 0.001 0.000 0.218 200 G HA3 -0.173 3.788 3.960 0.001 0.000 0.218 200 G C 0.475 175.312 174.900 -0.105 0.000 1.146 200 G CA 0.636 45.663 45.100 -0.123 0.000 0.769 200 G HN 0.611 nan 8.290 nan 0.000 0.547 201 D N 0.376 120.713 120.400 -0.105 0.000 2.479 201 D HA 0.321 4.962 4.640 0.001 0.000 0.247 201 D C 1.532 177.794 176.300 -0.063 0.000 1.119 201 D CA -0.471 53.489 54.000 -0.068 0.000 0.922 201 D CB 1.290 42.064 40.800 -0.043 0.000 1.014 201 D HN -0.033 nan 8.370 nan 0.000 0.510 202 V N 3.514 123.398 119.914 -0.051 0.000 2.332 202 V HA -0.267 3.854 4.120 0.001 0.000 0.248 202 V C 2.412 178.568 176.094 0.104 0.000 1.055 202 V CA 2.403 64.719 62.300 0.027 0.000 1.038 202 V CB -0.506 31.360 31.823 0.073 0.000 0.651 202 V HN 0.653 nan 8.190 nan 0.000 0.450 203 E N -0.515 119.719 120.200 0.056 0.000 2.150 203 E HA -0.262 4.089 4.350 0.001 0.000 0.193 203 E C 2.206 178.842 176.600 0.060 0.000 0.985 203 E CA 1.195 57.632 56.400 0.060 0.000 0.814 203 E CB -0.293 29.427 29.700 0.033 0.000 0.752 203 E HN 0.490 nan 8.360 nan 0.000 0.466 204 Q N 0.490 120.315 119.800 0.042 0.000 2.083 204 Q HA -0.023 4.317 4.340 0.001 0.000 0.198 204 Q C 2.185 178.225 176.000 0.067 0.000 0.969 204 Q CA 1.652 57.480 55.803 0.040 0.000 0.838 204 Q CB -0.270 28.479 28.738 0.019 0.000 0.900 204 Q HN 0.443 nan 8.270 nan 0.000 0.436 205 A N 0.486 123.356 122.820 0.083 0.000 1.902 205 A HA -0.156 4.165 4.320 0.001 0.000 0.217 205 A C 2.184 179.904 177.584 0.227 0.000 1.181 205 A CA 1.554 53.684 52.037 0.154 0.000 0.623 205 A CB -0.515 18.554 19.000 0.114 0.000 0.818 205 A HN 0.388 nan 8.150 nan 0.000 0.443 206 M N -1.007 118.734 119.600 0.235 0.000 2.213 206 M HA -0.154 4.327 4.480 0.001 0.000 0.263 206 M C 2.238 178.572 176.300 0.056 0.000 1.062 206 M CA 1.881 57.262 55.300 0.135 0.000 1.105 206 M CB -0.340 32.325 32.600 0.108 0.000 1.385 206 M HN 0.466 nan 8.290 nan 0.000 0.417 207 K N 0.071 120.511 120.400 0.066 0.000 2.026 207 K HA -0.125 4.195 4.320 0.001 0.000 0.208 207 K C 1.783 178.413 176.600 0.051 0.000 1.048 207 K CA 1.734 58.051 56.287 0.050 0.000 0.929 207 K CB 0.006 32.537 32.500 0.051 0.000 0.713 207 K HN 0.202 nan 8.250 nan 0.000 0.439 208 T N 1.713 116.305 114.554 0.064 0.000 2.821 208 T HA -0.080 4.271 4.350 0.001 0.000 0.267 208 T C 1.667 176.378 174.700 0.018 0.000 1.046 208 T CA 0.928 63.079 62.100 0.085 0.000 1.139 208 T CB -0.067 68.869 68.868 0.113 0.000 0.871 208 T HN 0.160 nan 8.240 nan 0.000 0.454 209 L N 0.865 122.011 121.223 -0.128 0.000 2.127 209 L HA -0.141 4.199 4.340 0.001 0.000 0.211 209 L C 2.618 179.307 176.870 -0.302 0.000 1.089 209 L CA 1.440 55.988 54.840 -0.487 0.000 0.757 209 L CB -0.531 41.300 42.059 -0.380 0.000 0.899 209 L HN 0.391 nan 8.230 nan 0.000 0.434 210 Q N -0.988 118.764 119.800 -0.079 0.000 2.488 210 Q HA -0.125 4.215 4.340 0.001 0.000 0.211 210 Q C 1.949 177.995 176.000 0.077 0.000 0.967 210 Q CA 1.543 57.347 55.803 0.002 0.000 0.926 210 Q CB 0.004 28.753 28.738 0.019 0.000 0.992 210 Q HN 0.619 nan 8.270 nan 0.000 0.506 211 T N -2.290 112.354 114.554 0.150 0.000 3.043 211 T HA 0.001 4.352 4.350 0.001 0.000 0.263 211 T C 0.461 175.304 174.700 0.238 0.000 1.094 211 T CA -0.153 62.056 62.100 0.181 0.000 1.127 211 T CB -0.093 68.894 68.868 0.198 0.000 0.905 211 T HN -0.088 nan 8.240 nan 0.000 0.490 212 F N 4.090 124.019 119.950 -0.035 0.000 2.602 212 F HA 0.291 4.819 4.527 0.001 0.000 0.367 212 F C -1.784 173.897 175.800 -0.199 0.000 1.126 212 F CA -2.822 55.101 58.000 -0.128 0.000 1.321 212 F CB -0.042 38.947 39.000 -0.019 0.000 1.094 212 F HN 0.070 nan 8.300 nan 0.000 0.594 213 P HA 0.193 nan 4.420 nan 0.000 0.276 213 P C 0.537 177.818 177.300 -0.032 0.000 1.243 213 P CA 0.444 63.454 63.100 -0.149 0.000 0.768 213 P CB 1.063 32.607 31.700 -0.261 0.000 0.856 214 G N 3.039 111.845 108.800 0.010 0.000 2.175 214 G HA2 -0.207 3.753 3.960 0.001 0.000 0.244 214 G HA3 -0.207 3.753 3.960 0.001 0.000 0.244 214 G C -0.022 174.915 174.900 0.062 0.000 0.982 214 G CA -0.300 44.823 45.100 0.038 0.000 0.641 214 G HN 0.532 nan 8.290 nan 0.000 0.527 215 I N 1.749 122.358 120.570 0.064 0.000 2.420 215 I HA 0.544 4.715 4.170 0.001 0.000 0.282 215 I C 1.082 177.229 176.117 0.049 0.000 1.019 215 I CA -0.327 61.002 61.300 0.049 0.000 1.130 215 I CB 1.266 39.260 38.000 -0.010 0.000 1.262 215 I HN 0.151 nan 8.210 nan 0.000 0.454 216 G N 4.232 113.082 108.800 0.084 0.000 2.531 216 G HA2 0.260 4.220 3.960 0.001 0.000 0.281 216 G HA3 0.260 4.220 3.960 0.001 0.000 0.281 216 G C 0.686 175.640 174.900 0.090 0.000 1.382 216 G CA -0.424 44.731 45.100 0.091 0.000 1.045 216 G HN 0.625 nan 8.290 nan 0.000 0.533 217 R N -1.620 118.943 120.500 0.105 0.000 2.092 217 R HA -0.085 4.256 4.340 0.001 0.000 0.231 217 R C 2.127 178.493 176.300 0.110 0.000 1.119 217 R CA 1.417 57.571 56.100 0.090 0.000 0.970 217 R CB -0.290 30.066 30.300 0.094 0.000 0.864 217 R HN 0.653 nan 8.270 nan 0.000 0.440 218 W N 0.983 122.307 121.300 0.040 0.000 2.354 218 W HA -0.152 4.508 4.660 0.001 0.000 0.315 218 W C 1.839 178.412 176.519 0.090 0.000 1.206 218 W CA 2.196 59.575 57.345 0.057 0.000 1.290 218 W CB -0.599 28.887 29.460 0.042 0.000 1.152 218 W HN -0.051 nan 8.180 nan 0.000 0.489 219 T N 0.658 115.250 114.554 0.064 0.000 2.746 219 T HA -0.177 4.174 4.350 0.001 0.000 0.267 219 T C 1.961 176.565 174.700 -0.160 0.000 1.039 219 T CA 2.023 64.058 62.100 -0.107 0.000 1.142 219 T CB -1.030 67.899 68.868 0.101 0.000 0.866 219 T HN 0.256 nan 8.240 nan 0.000 0.444 220 A N 2.057 124.810 122.820 -0.112 0.000 1.877 220 A HA -0.160 4.161 4.320 0.001 0.000 0.216 220 A C 2.194 179.690 177.584 -0.146 0.000 1.186 220 A CA 1.798 53.758 52.037 -0.128 0.000 0.620 220 A CB -0.884 18.064 19.000 -0.087 0.000 0.822 220 A HN 0.599 nan 8.150 nan 0.000 0.443 221 N N -1.897 116.714 118.700 -0.148 0.000 2.039 221 N HA -0.207 4.534 4.740 0.001 0.000 0.193 221 N C 1.829 177.194 175.510 -0.243 0.000 1.044 221 N CA 1.652 54.605 53.050 -0.162 0.000 0.847 221 N CB -0.335 38.074 38.487 -0.131 0.000 1.030 221 N HN 0.564 nan 8.380 nan 0.000 0.422 222 Y N 0.992 120.979 120.300 -0.521 0.000 2.224 222 Y HA -0.213 4.338 4.550 0.001 0.000 0.289 222 Y C 2.042 177.713 175.900 -0.381 0.000 1.146 222 Y CA 1.169 58.947 58.100 -0.537 0.000 1.182 222 Y CB -0.513 37.370 38.460 -0.963 0.000 0.983 222 Y HN 0.075 nan 8.280 nan 0.000 0.524 223 F N 0.261 119.865 119.950 -0.577 0.000 2.186 223 F HA -0.048 4.480 4.527 0.002 0.000 0.299 223 F C 2.260 177.580 175.800 -0.800 0.000 1.090 223 F CA 1.377 58.979 58.000 -0.663 0.000 1.307 223 F CB -0.813 37.837 39.000 -0.584 0.000 1.019 223 F HN 0.025 nan 8.300 nan 0.000 0.489 224 A N 0.460 122.790 122.820 -0.818 0.000 1.902 224 A HA -0.139 4.182 4.320 0.001 0.000 0.217 224 A C 2.174 179.462 177.584 -0.494 0.000 1.181 224 A CA 1.687 53.245 52.037 -0.798 0.000 0.623 224 A CB -1.233 17.606 19.000 -0.268 0.000 0.818 224 A HN 0.525 nan 8.150 nan 0.000 0.443 225 L N -0.771 120.183 121.223 -0.448 0.000 1.994 225 L HA -0.131 4.209 4.340 0.001 0.000 0.208 225 L C 2.565 179.170 176.870 -0.442 0.000 1.071 225 L CA 1.746 56.363 54.840 -0.372 0.000 0.745 225 L CB -0.235 41.624 42.059 -0.334 0.000 0.892 225 L HN 0.236 nan 8.230 nan 0.000 0.431 226 R N -0.772 119.355 120.500 -0.622 0.000 2.090 226 R HA 0.117 4.457 4.340 0.001 0.000 0.219 226 R C 2.140 178.101 176.300 -0.566 0.000 1.100 226 R CA 1.041 56.801 56.100 -0.567 0.000 0.991 226 R CB -1.017 28.872 30.300 -0.685 0.000 0.893 226 R HN 0.521 nan 8.270 nan 0.000 0.443 227 G N -0.267 107.998 108.800 -0.891 0.000 2.421 227 G HA2 -0.175 3.786 3.960 0.001 0.000 0.217 227 G HA3 -0.175 3.786 3.960 0.001 0.000 0.217 227 G C 0.693 175.230 174.900 -0.605 0.000 1.143 227 G CA 0.207 44.699 45.100 -1.013 0.000 0.784 227 G HN 0.281 nan 8.290 nan 0.000 0.541 228 W N -0.749 120.207 121.300 -0.574 0.000 2.975 228 W HA 0.348 5.008 4.660 0.001 0.000 0.316 228 W C 0.727 177.090 176.519 -0.259 0.000 1.131 228 W CA -0.484 56.651 57.345 -0.350 0.000 1.624 228 W CB -0.137 29.144 29.460 -0.298 0.000 1.038 228 W HN 0.245 nan 8.180 nan 0.000 0.571 229 Q N -0.612 119.124 119.800 -0.107 0.000 2.478 229 Q HA -0.151 4.189 4.340 0.001 0.000 0.286 229 Q C 0.223 176.179 176.000 -0.073 0.000 1.299 229 Q CA 0.970 56.696 55.803 -0.129 0.000 0.826 229 Q CB -2.163 26.517 28.738 -0.097 0.000 1.199 229 Q HN 0.145 nan 8.270 nan 0.000 0.451 230 A N 0.533 123.327 122.820 -0.044 0.000 2.492 230 A HA 0.261 4.581 4.320 0.001 0.000 0.254 230 A C 0.972 178.512 177.584 -0.073 0.000 1.091 230 A CA -0.101 51.933 52.037 -0.005 0.000 0.768 230 A CB 0.445 19.477 19.000 0.053 0.000 1.028 230 A HN 0.168 nan 8.150 nan 0.000 0.498 231 K N 1.239 121.624 120.400 -0.025 0.000 2.426 231 K HA 0.020 4.340 4.320 0.001 0.000 0.193 231 K C -0.216 176.401 176.600 0.028 0.000 1.028 231 K CA 0.630 56.910 56.287 -0.012 0.000 1.047 231 K CB 0.219 32.896 32.500 0.294 0.000 0.821 231 K HN 0.737 nan 8.250 nan 0.000 0.513 232 D N 0.977 121.369 120.400 -0.012 0.000 2.943 232 D HA 0.083 4.723 4.640 0.001 0.000 0.347 232 D C -1.250 175.064 176.300 0.023 0.000 1.305 232 D CA -0.413 53.585 54.000 -0.004 0.000 0.870 232 D CB 0.251 40.995 40.800 -0.093 0.000 1.081 232 D HN -0.127 nan 8.370 nan 0.000 0.492 233 V N -1.127 118.804 119.914 0.029 0.000 2.760 233 V HA 0.701 4.822 4.120 0.001 0.000 0.309 233 V C -1.003 175.144 176.094 0.088 0.000 1.077 233 V CA -0.959 61.368 62.300 0.044 0.000 0.910 233 V CB 1.427 33.238 31.823 -0.021 0.000 1.008 233 V HN 0.014 nan 8.190 nan 0.000 0.424 234 F N 4.142 124.071 119.950 -0.035 0.000 2.497 234 F HA 0.843 5.371 4.527 0.001 0.000 0.331 234 F C -0.246 175.525 175.800 -0.050 0.000 1.060 234 F CA -1.282 56.691 58.000 -0.044 0.000 0.989 234 F CB 2.195 41.205 39.000 0.017 0.000 1.245 234 F HN 0.473 nan 8.300 nan 0.000 0.486 235 L N 5.674 126.593 121.223 -0.507 0.000 2.709 235 L HA 0.347 4.687 4.340 0.001 0.000 0.236 235 L C -1.726 175.136 176.870 -0.014 0.000 1.266 235 L CA -1.649 53.078 54.840 -0.189 0.000 0.987 235 L CB 0.407 42.350 42.059 -0.192 0.000 1.306 235 L HN 0.333 nan 8.230 nan 0.000 0.467 236 P HA -0.126 nan 4.420 nan 0.000 0.229 236 P C 0.137 177.523 177.300 0.143 0.000 1.150 236 P CA 1.154 64.359 63.100 0.176 0.000 0.765 236 P CB 0.550 32.342 31.700 0.153 0.000 0.783 237 D N -0.781 119.739 120.400 0.201 0.000 2.398 237 D HA 0.033 4.674 4.640 0.001 0.000 0.210 237 D C 0.281 176.722 176.300 0.236 0.000 1.094 237 D CA -0.038 54.089 54.000 0.212 0.000 0.839 237 D CB 0.063 41.010 40.800 0.246 0.000 0.963 237 D HN 0.203 nan 8.370 nan 0.000 0.506 238 D N -0.098 120.498 120.400 0.326 0.000 2.443 238 D HA -0.145 4.495 4.640 0.001 0.000 0.239 238 D C 1.229 177.659 176.300 0.217 0.000 1.136 238 D CA -0.063 54.144 54.000 0.345 0.000 0.879 238 D CB 0.820 41.940 40.800 0.535 0.000 1.195 238 D HN -0.111 nan 8.370 nan 0.000 0.443 239 Y N 3.688 123.971 120.300 -0.028 0.000 2.097 239 Y HA -0.184 4.367 4.550 0.001 0.000 0.282 239 Y C 1.589 177.512 175.900 0.039 0.000 1.152 239 Y CA 1.560 59.629 58.100 -0.052 0.000 1.136 239 Y CB -0.574 37.793 38.460 -0.156 0.000 0.975 239 Y HN 0.534 nan 8.280 nan 0.000 0.498 240 L N -0.045 121.113 121.223 -0.109 0.000 2.109 240 L HA -0.129 4.212 4.340 0.001 0.000 0.207 240 L C 2.193 179.133 176.870 0.116 0.000 1.086 240 L CA 1.359 56.106 54.840 -0.156 0.000 0.760 240 L CB -0.892 41.084 42.059 -0.139 0.000 0.910 240 L HN 0.269 nan 8.230 nan 0.000 0.437 241 I N -0.341 120.409 120.570 0.300 0.000 2.361 241 I HA -0.280 3.891 4.170 0.001 0.000 0.251 241 I C 2.322 178.660 176.117 0.368 0.000 1.133 241 I CA 1.249 62.763 61.300 0.356 0.000 1.413 241 I CB -1.042 37.102 38.000 0.239 0.000 1.073 241 I HN 0.362 nan 8.210 nan 0.000 0.424 242 K N 0.318 120.846 120.400 0.214 0.000 2.148 242 K HA -0.147 4.174 4.320 0.001 0.000 0.204 242 K C 2.044 178.749 176.600 0.174 0.000 1.050 242 K CA 0.919 57.320 56.287 0.189 0.000 0.942 242 K CB -0.044 32.531 32.500 0.125 0.000 0.724 242 K HN 0.451 nan 8.250 nan 0.000 0.446 243 Q N 0.055 119.900 119.800 0.076 0.000 2.172 243 Q HA -0.035 4.305 4.340 0.001 0.000 0.200 243 Q C 1.996 178.070 176.000 0.122 0.000 0.964 243 Q CA 0.744 56.565 55.803 0.030 0.000 0.855 243 Q CB 0.142 28.809 28.738 -0.120 0.000 0.918 243 Q HN 0.132 nan 8.270 nan 0.000 0.444 244 R N -0.069 120.569 120.500 0.230 0.000 2.115 244 R HA -0.029 4.312 4.340 0.001 0.000 0.230 244 R C 0.227 176.643 176.300 0.194 0.000 1.111 244 R CA 0.809 57.072 56.100 0.271 0.000 0.976 244 R CB 0.064 30.574 30.300 0.349 0.000 0.870 244 R HN 0.164 nan 8.270 nan 0.000 0.445 245 F N 1.395 121.467 119.950 0.204 0.000 2.389 245 F HA 0.358 4.886 4.527 0.001 0.000 0.327 245 F C -2.107 173.740 175.800 0.078 0.000 1.204 245 F CA -3.187 54.895 58.000 0.137 0.000 1.209 245 F CB 0.720 39.791 39.000 0.118 0.000 1.460 245 F HN -0.259 nan 8.300 nan 0.000 0.537 246 P HA 0.117 nan 4.420 nan 0.000 0.261 246 P C 0.883 178.245 177.300 0.103 0.000 1.183 246 P CA 0.900 64.064 63.100 0.108 0.000 0.761 246 P CB 0.640 32.371 31.700 0.052 0.000 0.785 247 G N 2.202 111.058 108.800 0.093 0.000 2.160 247 G HA2 -0.280 3.680 3.960 0.001 0.000 0.251 247 G HA3 -0.280 3.680 3.960 0.001 0.000 0.251 247 G C -0.044 174.911 174.900 0.093 0.000 1.008 247 G CA -0.215 44.933 45.100 0.079 0.000 0.724 247 G HN 0.460 nan 8.290 nan 0.000 0.514 248 M N 1.054 120.726 119.600 0.120 0.000 2.456 248 M HA 0.465 4.945 4.480 0.001 0.000 0.324 248 M C 0.795 177.145 176.300 0.084 0.000 1.124 248 M CA -0.412 54.957 55.300 0.115 0.000 0.959 248 M CB 2.068 34.769 32.600 0.169 0.000 1.692 248 M HN 0.354 nan 8.290 nan 0.000 0.444 249 T N -0.673 113.919 114.554 0.063 0.000 2.910 249 T HA 0.331 4.681 4.350 0.001 0.000 0.293 249 T C -2.192 172.529 174.700 0.034 0.000 1.015 249 T CA -1.622 60.508 62.100 0.049 0.000 1.094 249 T CB 0.909 69.802 68.868 0.042 0.000 0.968 249 T HN 0.360 nan 8.240 nan 0.000 0.521 250 P HA -0.224 nan 4.420 nan 0.000 0.220 250 P C 1.559 178.871 177.300 0.019 0.000 1.155 250 P CA 2.042 65.163 63.100 0.035 0.000 0.880 250 P CB -0.210 31.522 31.700 0.053 0.000 0.790 251 A N -1.151 121.682 122.820 0.022 0.000 1.968 251 A HA -0.206 4.114 4.320 0.001 0.000 0.217 251 A C 2.197 179.785 177.584 0.006 0.000 1.169 251 A CA 1.281 53.327 52.037 0.015 0.000 0.638 251 A CB -0.978 18.033 19.000 0.018 0.000 0.812 251 A HN 0.216 nan 8.150 nan 0.000 0.446 252 Q N -0.222 119.587 119.800 0.016 0.000 2.020 252 Q HA -0.107 4.234 4.340 0.001 0.000 0.202 252 Q C 1.983 177.989 176.000 0.010 0.000 0.982 252 Q CA 1.589 57.413 55.803 0.036 0.000 0.838 252 Q CB -0.398 28.379 28.738 0.066 0.000 0.899 252 Q HN 0.710 nan 8.270 nan 0.000 0.423 253 I N 1.143 121.661 120.570 -0.086 0.000 2.300 253 I HA -0.342 3.829 4.170 0.001 0.000 0.252 253 I C 2.400 178.358 176.117 -0.264 0.000 1.119 253 I CA 1.675 62.770 61.300 -0.342 0.000 1.384 253 I CB -0.359 37.380 38.000 -0.436 0.000 1.062 253 I HN 0.271 nan 8.210 nan 0.000 0.426 254 R N 0.584 121.018 120.500 -0.111 0.000 2.140 254 R HA -0.007 4.334 4.340 0.001 0.000 0.213 254 R C 2.332 178.583 176.300 -0.082 0.000 1.059 254 R CA 0.284 56.328 56.100 -0.094 0.000 1.000 254 R CB -0.555 29.738 30.300 -0.012 0.000 0.910 254 R HN 0.186 nan 8.270 nan 0.000 0.455 255 R N 0.084 120.557 120.500 -0.045 0.000 2.120 255 R HA -0.175 4.165 4.340 0.001 0.000 0.234 255 R C 1.433 177.678 176.300 -0.092 0.000 1.123 255 R CA 1.350 57.415 56.100 -0.057 0.000 0.975 255 R CB -0.296 29.985 30.300 -0.032 0.000 0.866 255 R HN 0.341 nan 8.270 nan 0.000 0.446 256 Y N 0.688 120.879 120.300 -0.182 0.000 2.153 256 Y HA -0.059 4.491 4.550 0.001 0.000 0.289 256 Y C 2.197 177.815 175.900 -0.470 0.000 1.127 256 Y CA 1.491 59.457 58.100 -0.222 0.000 1.131 256 Y CB -0.601 37.840 38.460 -0.032 0.000 0.995 256 Y HN 0.148 nan 8.280 nan 0.000 0.505 257 A N 0.242 122.939 122.820 -0.207 0.000 2.076 257 A HA -0.225 4.095 4.320 0.001 0.000 0.220 257 A C 2.011 179.415 177.584 -0.300 0.000 1.160 257 A CA 1.778 53.559 52.037 -0.427 0.000 0.653 257 A CB -0.762 17.795 19.000 -0.737 0.000 0.801 257 A HN 0.675 nan 8.150 nan 0.000 0.455 258 E N -0.226 119.825 120.200 -0.249 0.000 2.171 258 E HA -0.271 4.080 4.350 0.001 0.000 0.197 258 E C 2.169 178.637 176.600 -0.219 0.000 0.997 258 E CA 1.378 57.670 56.400 -0.179 0.000 0.810 258 E CB -0.257 29.352 29.700 -0.152 0.000 0.738 258 E HN 0.864 nan 8.360 nan 0.000 0.467 259 R N 0.397 120.651 120.500 -0.412 0.000 2.159 259 R HA -0.133 4.207 4.340 0.001 0.000 0.237 259 R C 1.250 177.401 176.300 -0.248 0.000 1.131 259 R CA 1.156 57.006 56.100 -0.417 0.000 0.982 259 R CB -0.317 29.592 30.300 -0.652 0.000 0.868 259 R HN 0.230 nan 8.270 nan 0.000 0.453 260 W N 2.314 123.616 121.300 0.004 0.000 3.345 260 W HA 0.260 4.920 4.660 0.001 0.000 0.282 260 W C 0.340 176.882 176.519 0.039 0.000 1.302 260 W CA -0.964 56.413 57.345 0.054 0.000 1.724 260 W CB -0.346 29.163 29.460 0.083 0.000 1.104 260 W HN 0.078 nan 8.180 nan 0.000 0.694 261 K N 3.070 123.540 120.400 0.116 0.000 2.436 261 K HA -0.030 4.290 4.320 0.001 0.000 0.275 261 K C -1.448 175.090 176.600 -0.105 0.000 0.999 261 K CA -0.460 55.817 56.287 -0.016 0.000 0.980 261 K CB 1.086 33.549 32.500 -0.062 0.000 0.919 261 K HN -0.211 nan 8.250 nan 0.000 0.484 262 P HA 0.128 nan 4.420 nan 0.000 0.250 262 P C -1.269 175.581 177.300 -0.749 0.000 1.808 262 P CA -0.216 62.542 63.100 -0.570 0.000 1.117 262 P CB -0.241 31.041 31.700 -0.698 0.000 1.602 263 W N -0.112 121.281 121.300 0.155 0.000 1.658 263 W HA 0.436 5.096 4.660 0.001 0.000 0.325 263 W C 1.445 178.082 176.519 0.197 0.000 0.833 263 W CA -0.620 56.851 57.345 0.210 0.000 2.665 263 W CB 0.385 30.002 29.460 0.261 0.000 1.615 263 W HN -0.140 nan 8.180 nan 0.000 0.589 264 R N -0.128 120.549 120.500 0.294 0.000 2.193 264 R HA -0.097 4.244 4.340 0.001 0.000 0.229 264 R C 1.956 178.400 176.300 0.240 0.000 1.110 264 R CA 1.453 57.753 56.100 0.333 0.000 0.988 264 R CB -0.030 30.458 30.300 0.312 0.000 0.871 264 R HN 0.091 nan 8.270 nan 0.000 0.458 265 S N -0.140 115.602 115.700 0.069 0.000 2.368 265 S HA -0.123 4.348 4.470 0.001 0.000 0.224 265 S C 1.406 175.881 174.600 -0.208 0.000 1.029 265 S CA 1.115 59.222 58.200 -0.154 0.000 0.988 265 S CB -0.204 62.816 63.200 -0.300 0.000 0.838 265 S HN 0.315 nan 8.310 nan 0.000 0.462 266 Y N 1.708 122.018 120.300 0.017 0.000 2.200 266 Y HA 0.018 4.569 4.550 0.001 0.000 0.290 266 Y C 2.628 178.495 175.900 -0.055 0.000 1.137 266 Y CA 0.367 58.436 58.100 -0.051 0.000 1.163 266 Y CB -0.970 37.480 38.460 -0.017 0.000 0.988 266 Y HN 0.250 nan 8.280 nan 0.000 0.518 267 A N 0.402 123.255 122.820 0.055 0.000 1.902 267 A HA -0.163 4.158 4.320 0.001 0.000 0.217 267 A C 2.300 179.741 177.584 -0.240 0.000 1.181 267 A CA 1.505 53.352 52.037 -0.316 0.000 0.623 267 A CB -1.033 17.547 19.000 -0.699 0.000 0.818 267 A HN 0.447 nan 8.150 nan 0.000 0.443 268 L N -0.065 121.104 121.223 -0.089 0.000 1.990 268 L HA -0.195 4.146 4.340 0.001 0.000 0.213 268 L C 2.356 178.935 176.870 -0.485 0.000 1.072 268 L CA 2.334 56.911 54.840 -0.438 0.000 0.755 268 L CB -1.061 40.547 42.059 -0.751 0.000 0.889 268 L HN 0.469 nan 8.230 nan 0.000 0.432 269 L N -0.691 120.344 121.223 -0.313 0.000 2.042 269 L HA -0.283 4.057 4.340 0.001 0.000 0.210 269 L C 2.539 179.399 176.870 -0.016 0.000 1.076 269 L CA 1.546 56.334 54.840 -0.087 0.000 0.749 269 L CB -0.727 41.229 42.059 -0.172 0.000 0.893 269 L HN 0.384 nan 8.230 nan 0.000 0.432 270 H N -0.580 118.403 119.070 -0.146 0.000 2.353 270 H HA -0.134 4.423 4.556 0.001 0.000 0.300 270 H C 2.291 177.554 175.328 -0.108 0.000 1.090 270 H CA 1.769 57.722 56.048 -0.159 0.000 1.327 270 H CB 0.011 29.608 29.762 -0.275 0.000 1.383 270 H HN 0.216 nan 8.280 nan 0.000 0.508 271 I N -0.787 119.695 120.570 -0.147 0.000 2.179 271 I HA -0.310 3.861 4.170 0.001 0.000 0.242 271 I C 1.820 177.980 176.117 0.071 0.000 1.088 271 I CA 0.757 61.895 61.300 -0.270 0.000 1.357 271 I CB -0.255 37.450 38.000 -0.491 0.000 1.051 271 I HN 0.405 nan 8.210 nan 0.000 0.409 272 W N 0.741 122.025 121.300 -0.026 0.000 2.321 272 W HA -0.212 4.448 4.660 0.001 0.000 0.306 272 W C 1.897 178.292 176.519 -0.207 0.000 1.217 272 W CA 1.063 58.376 57.345 -0.053 0.000 1.257 272 W CB -1.009 28.512 29.460 0.101 0.000 1.145 272 W HN 0.196 nan 8.180 nan 0.000 0.509 273 Y N -0.725 119.750 120.300 0.293 0.000 2.583 273 Y HA 0.197 4.747 4.550 0.001 0.000 0.294 273 Y C 0.336 176.319 175.900 0.139 0.000 1.170 273 Y CA 0.289 58.522 58.100 0.221 0.000 1.265 273 Y CB -0.341 38.279 38.460 0.267 0.000 1.119 273 Y HN -0.401 nan 8.280 nan 0.000 0.522 274 T N -0.210 114.449 114.554 0.175 0.000 2.842 274 T HA 0.115 4.466 4.350 0.001 0.000 0.308 274 T C 0.942 175.741 174.700 0.166 0.000 1.041 274 T CA -0.424 61.783 62.100 0.179 0.000 0.964 274 T CB 1.266 70.256 68.868 0.203 0.000 0.972 274 T HN 0.184 nan 8.240 nan 0.000 0.460 275 E N 3.262 123.538 120.200 0.126 0.000 2.070 275 E HA -0.086 4.265 4.350 0.001 0.000 0.197 275 E C 1.916 178.574 176.600 0.097 0.000 1.004 275 E CA 1.525 57.978 56.400 0.088 0.000 0.805 275 E CB -0.060 29.679 29.700 0.066 0.000 0.744 275 E HN 0.743 nan 8.360 nan 0.000 0.451 276 G N -1.062 107.804 108.800 0.111 0.000 3.805 276 G HA2 0.049 4.010 3.960 0.001 0.000 0.290 276 G HA3 0.049 4.010 3.960 0.001 0.000 0.290 276 G C -0.773 174.182 174.900 0.093 0.000 1.077 276 G CA -0.675 44.473 45.100 0.079 0.000 0.852 276 G HN 0.140 nan 8.290 nan 0.000 0.531 277 W N 2.311 123.603 121.300 -0.014 0.000 2.158 277 W HA 0.461 5.121 4.660 0.001 0.000 0.339 277 W C 0.423 176.893 176.519 -0.082 0.000 1.294 277 W CA 0.138 57.465 57.345 -0.032 0.000 1.231 277 W CB 0.639 30.086 29.460 -0.022 0.000 1.143 277 W HN 0.330 nan 8.180 nan 0.000 0.571 278 Q N 5.488 124.589 119.800 -1.166 0.000 2.479 278 Q HA 0.334 4.675 4.340 0.001 0.000 0.276 278 Q C -2.756 172.226 176.000 -1.698 0.000 0.989 278 Q CA -2.201 52.934 55.803 -1.114 0.000 0.864 278 Q CB 1.777 30.223 28.738 -0.485 0.000 1.444 278 Q HN 0.232 nan 8.270 nan 0.000 0.388 279 P HA -0.107 nan 4.420 nan 0.000 0.265 279 P C -0.514 176.592 177.300 -0.324 0.000 1.187 279 P CA 0.310 62.993 63.100 -0.695 0.000 0.766 279 P CB 0.459 31.960 31.700 -0.331 0.000 0.820 280 D N 2.397 122.766 120.400 -0.052 0.000 2.601 280 D HA -0.092 4.549 4.640 0.001 0.000 0.229 280 D C 0.924 177.197 176.300 -0.045 0.000 1.140 280 D CA 0.729 54.707 54.000 -0.037 0.000 0.862 280 D CB 0.487 41.314 40.800 0.046 0.000 1.192 280 D HN 0.394 nan 8.370 nan 0.000 0.480 281 E N 0.573 120.737 120.200 -0.061 0.000 2.594 281 E HA 0.197 4.547 4.350 0.001 0.000 0.300 281 E C 0.155 176.740 176.600 -0.025 0.000 1.568 281 E CA -0.162 56.210 56.400 -0.047 0.000 1.811 281 E CB -0.033 29.636 29.700 -0.052 0.000 1.458 281 E HN 0.352 nan 8.360 nan 0.000 0.470 282 A N 0.000 122.812 122.820 -0.013 0.000 2.254 282 A HA 0.000 4.321 4.320 0.001 0.000 0.244 282 A CA 0.000 52.028 52.037 -0.014 0.000 0.836 282 A CB 0.000 18.987 19.000 -0.022 0.000 0.831 282 A HN 0.000 nan 8.150 nan 0.000 0.486