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 1nfq_1_C DATA FIRST_RESID 2 DATA SEQUENCE SGRLTGKVAL VSGGARGMGA SHVRAMVAEG AKVVFGDILD EEGKAMAAEL DATA SEQUENCE ADAARYVHLD VTQPAQWKAA VDTAVTAFGG LHVLVNNAGI LNIGTIEDYA DATA SEQUENCE LTEWQRILDV NLTGVFLGIR AVVKPMKEAG RGSIINISSI EGLAGTVACH DATA SEQUENCE GYTATKFAVR GLTKSTALEL GPSGIRVNSI HPGLVKTPMT DWVPEDIFQT DATA SEQUENCE ALGRAAEPVE VSNLVVYLAS DESSYSTGAE FVVDGGTVAG LAHN 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.596 174.600 -0.007 0.000 1.055 2 S CA 0.000 58.198 58.200 -0.004 0.000 1.107 2 S CB 0.000 63.199 63.200 -0.003 0.000 0.593 3 G N 4.279 113.072 108.800 -0.012 0.000 2.143 3 G HA2 -0.248 3.713 3.960 0.000 0.000 0.249 3 G HA3 -0.248 3.713 3.960 0.000 0.000 0.249 3 G C 0.624 175.512 174.900 -0.020 0.000 0.981 3 G CA 0.537 45.627 45.100 -0.016 0.000 0.665 3 G HN 0.723 nan 8.290 nan 0.000 0.528 4 R N -0.636 119.853 120.500 -0.018 0.000 2.236 4 R HA 0.300 4.640 4.340 0.000 0.000 0.208 4 R C 1.951 178.229 176.300 -0.037 0.000 1.036 4 R CA 0.982 57.070 56.100 -0.021 0.000 1.001 4 R CB -0.043 30.252 30.300 -0.008 0.000 0.896 4 R HN 0.499 nan 8.270 nan 0.000 0.464 5 L N 0.093 121.292 121.223 -0.040 0.000 2.906 5 L HA 0.175 4.515 4.340 0.000 0.000 0.255 5 L C -0.017 176.818 176.870 -0.058 0.000 1.166 5 L CA -0.275 54.534 54.840 -0.052 0.000 0.977 5 L CB 0.709 42.741 42.059 -0.046 0.000 1.313 5 L HN -0.035 nan 8.230 nan 0.000 0.549 6 T N 1.073 115.597 114.554 -0.050 0.000 2.867 6 T HA 0.137 4.487 4.350 0.000 0.000 0.290 6 T C 1.285 175.946 174.700 -0.065 0.000 1.025 6 T CA 1.410 63.480 62.100 -0.049 0.000 1.146 6 T CB 0.567 69.413 68.868 -0.037 0.000 1.024 6 T HN 0.655 nan 8.240 nan 0.000 0.519 7 G N 2.551 111.315 108.800 -0.060 0.000 2.176 7 G HA2 -0.214 3.746 3.960 0.000 0.000 0.253 7 G HA3 -0.214 3.746 3.960 0.000 0.000 0.253 7 G C 0.125 174.957 174.900 -0.113 0.000 0.979 7 G CA -0.181 44.875 45.100 -0.073 0.000 0.641 7 G HN 0.599 nan 8.290 nan 0.000 0.530 8 K N 0.460 120.812 120.400 -0.081 0.000 2.130 8 K HA 0.669 4.989 4.320 0.000 0.000 0.268 8 K C -0.067 176.619 176.600 0.142 0.000 0.983 8 K CA -0.550 55.740 56.287 0.005 0.000 0.893 8 K CB 2.386 34.869 32.500 -0.029 0.000 1.066 8 K HN 0.140 nan 8.250 nan 0.000 0.450 9 V N 1.726 121.879 119.914 0.399 0.000 2.417 9 V HA 0.596 4.716 4.120 0.000 0.000 0.291 9 V C -0.223 175.914 176.094 0.072 0.000 1.024 9 V CA -0.938 61.426 62.300 0.107 0.000 0.861 9 V CB 1.489 33.352 31.823 0.067 0.000 0.985 9 V HN 0.869 nan 8.190 nan 0.000 0.436 10 A N 4.644 127.485 122.820 0.034 0.000 2.374 10 A HA 0.934 5.254 4.320 0.000 0.000 0.317 10 A C -1.388 176.253 177.584 0.094 0.000 1.094 10 A CA -0.624 51.447 52.037 0.056 0.000 0.765 10 A CB 1.701 20.726 19.000 0.042 0.000 1.268 10 A HN 0.818 nan 8.150 nan 0.000 0.438 11 L N 2.434 123.721 121.223 0.108 0.000 2.325 11 L HA 0.712 5.052 4.340 0.000 0.000 0.281 11 L C -1.250 175.718 176.870 0.163 0.000 1.004 11 L CA -0.345 54.582 54.840 0.144 0.000 0.823 11 L CB 1.630 43.783 42.059 0.158 0.000 1.236 11 L HN 0.394 nan 8.230 nan 0.000 0.415 12 V N 4.149 124.173 119.914 0.183 0.000 2.444 12 V HA 0.575 4.695 4.120 0.000 0.000 0.294 12 V C 0.075 176.273 176.094 0.173 0.000 1.022 12 V CA -0.450 61.964 62.300 0.190 0.000 0.850 12 V CB 1.711 33.654 31.823 0.200 0.000 0.992 12 V HN 0.908 nan 8.190 nan 0.000 0.426 13 S N 2.962 118.757 115.700 0.158 0.000 2.586 13 S HA 0.623 5.094 4.470 0.000 0.000 0.274 13 S C 0.960 175.625 174.600 0.109 0.000 1.281 13 S CA 0.237 58.481 58.200 0.072 0.000 1.035 13 S CB 1.356 64.621 63.200 0.109 0.000 0.962 13 S HN 2.286 nan 8.310 nan 0.000 0.512 14 G N 1.554 110.402 108.800 0.081 0.000 2.273 14 G HA2 -0.138 3.822 3.960 0.000 0.000 0.280 14 G HA3 -0.138 3.822 3.960 0.000 0.000 0.280 14 G C 0.634 175.617 174.900 0.138 0.000 1.047 14 G CA -0.017 45.148 45.100 0.108 0.000 0.869 14 G HN 1.560 nan 8.290 nan 0.000 0.502 15 G N -1.020 107.914 108.800 0.223 0.000 3.233 15 G HA2 0.504 4.464 3.960 0.000 0.000 0.227 15 G HA3 0.504 4.464 3.960 0.000 0.000 0.227 15 G C 1.415 176.443 174.900 0.214 0.000 1.175 15 G CA 1.275 46.501 45.100 0.209 0.000 0.781 15 G HN 1.335 nan 8.290 nan 0.000 0.542 16 A N 0.572 123.550 122.820 0.262 0.000 2.067 16 A HA 0.384 4.704 4.320 0.000 0.000 0.217 16 A C 1.492 179.109 177.584 0.056 0.000 1.156 16 A CA 0.979 53.133 52.037 0.195 0.000 0.683 16 A CB -0.037 19.063 19.000 0.168 0.000 0.808 16 A HN 0.562 nan 8.150 nan 0.000 0.455 17 R N -4.585 115.934 120.500 0.031 0.000 2.829 17 R HA 0.527 4.867 4.340 0.000 0.000 0.267 17 R C 0.636 176.918 176.300 -0.029 0.000 1.051 17 R CA -0.299 55.797 56.100 -0.007 0.000 0.927 17 R CB -0.357 29.949 30.300 0.010 0.000 1.292 17 R HN 1.121 nan 8.270 nan 0.000 0.445 18 G N 0.755 109.533 108.800 -0.037 0.000 2.582 18 G HA2 -0.377 3.583 3.960 0.000 0.000 0.288 18 G HA3 -0.377 3.583 3.960 0.000 0.000 0.288 18 G C 0.686 175.511 174.900 -0.124 0.000 1.247 18 G CA 0.648 45.717 45.100 -0.052 0.000 0.972 18 G HN 0.641 nan 8.290 nan 0.000 0.557 19 M N 0.827 120.332 119.600 -0.159 0.000 2.159 19 M HA -0.048 4.432 4.480 0.000 0.000 0.263 19 M C 2.864 178.742 176.300 -0.703 0.000 1.063 19 M CA 2.263 57.337 55.300 -0.377 0.000 1.110 19 M CB -0.783 31.664 32.600 -0.253 0.000 1.374 19 M HN 0.739 nan 8.290 nan 0.000 0.411 20 G N 0.046 108.641 108.800 -0.341 0.000 2.446 20 G HA2 -0.200 3.760 3.960 0.000 0.000 0.217 20 G HA3 -0.200 3.760 3.960 0.000 0.000 0.217 20 G C 1.590 176.379 174.900 -0.185 0.000 1.168 20 G CA 1.082 46.067 45.100 -0.193 0.000 0.771 20 G HN 0.549 nan 8.290 nan 0.000 0.551 21 A N 0.479 123.197 122.820 -0.169 0.000 1.902 21 A HA -0.031 4.290 4.320 0.000 0.000 0.217 21 A C 2.648 180.123 177.584 -0.181 0.000 1.181 21 A CA 2.366 54.294 52.037 -0.182 0.000 0.623 21 A CB -0.880 18.040 19.000 -0.132 0.000 0.818 21 A HN 0.450 nan 8.150 nan 0.000 0.443 22 S N -1.171 114.412 115.700 -0.195 0.000 2.382 22 S HA -0.214 4.256 4.470 0.000 0.000 0.228 22 S C 2.029 176.609 174.600 -0.033 0.000 1.027 22 S CA 1.615 59.737 58.200 -0.129 0.000 0.991 22 S CB -0.573 62.544 63.200 -0.137 0.000 0.823 22 S HN 0.714 nan 8.310 nan 0.000 0.469 23 H N 0.676 119.721 119.070 -0.042 0.000 2.357 23 H HA 0.043 4.599 4.556 0.000 0.000 0.301 23 H C 2.354 177.647 175.328 -0.058 0.000 1.082 23 H CA 1.427 57.454 56.048 -0.034 0.000 1.342 23 H CB -1.056 28.698 29.762 -0.013 0.000 1.389 23 H HN 0.283 nan 8.280 nan 0.000 0.511 24 V N 1.243 121.162 119.914 0.009 0.000 2.255 24 V HA -0.268 3.852 4.120 0.000 0.000 0.247 24 V C 2.579 178.618 176.094 -0.092 0.000 1.051 24 V CA 1.930 64.172 62.300 -0.097 0.000 1.018 24 V CB -0.391 31.222 31.823 -0.350 0.000 0.641 24 V HN 0.322 nan 8.190 nan 0.000 0.445 25 R N -0.029 120.411 120.500 -0.100 0.000 2.081 25 R HA -0.124 4.216 4.340 0.000 0.000 0.235 25 R C 2.441 178.722 176.300 -0.031 0.000 1.131 25 R CA 1.508 57.565 56.100 -0.071 0.000 0.960 25 R CB -0.634 29.624 30.300 -0.069 0.000 0.856 25 R HN 0.545 nan 8.270 nan 0.000 0.436 26 A N 0.871 123.688 122.820 -0.004 0.000 1.902 26 A HA -0.154 4.166 4.320 0.000 0.000 0.217 26 A C 2.147 179.731 177.584 -0.001 0.000 1.181 26 A CA 1.358 53.401 52.037 0.010 0.000 0.623 26 A CB -0.371 18.654 19.000 0.043 0.000 0.818 26 A HN 0.196 nan 8.150 nan 0.000 0.443 27 M N -0.926 118.672 119.600 -0.003 0.000 2.254 27 M HA -0.083 4.397 4.480 0.000 0.000 0.265 27 M C 2.054 178.337 176.300 -0.029 0.000 1.066 27 M CA 0.983 56.273 55.300 -0.016 0.000 1.123 27 M CB -0.280 32.313 32.600 -0.012 0.000 1.388 27 M HN 0.255 nan 8.290 nan 0.000 0.425 28 V N 0.455 120.349 119.914 -0.033 0.000 2.358 28 V HA -0.210 3.910 4.120 0.000 0.000 0.246 28 V C 2.577 178.654 176.094 -0.029 0.000 1.047 28 V CA 1.940 64.217 62.300 -0.039 0.000 1.035 28 V CB -1.039 30.762 31.823 -0.037 0.000 0.658 28 V HN 0.507 nan 8.190 nan 0.000 0.452 29 A N -0.785 122.022 122.820 -0.022 0.000 2.070 29 A HA -0.159 4.161 4.320 0.000 0.000 0.220 29 A C 1.916 179.491 177.584 -0.015 0.000 1.159 29 A CA 1.340 53.368 52.037 -0.016 0.000 0.656 29 A CB -0.256 18.737 19.000 -0.011 0.000 0.800 29 A HN 0.506 nan 8.150 nan 0.000 0.453 30 E N -1.338 118.851 120.200 -0.019 0.000 2.444 30 E HA 0.253 4.604 4.350 0.000 0.000 0.191 30 E C 1.034 177.618 176.600 -0.027 0.000 1.041 30 E CA 0.544 56.933 56.400 -0.019 0.000 0.883 30 E CB -0.028 29.662 29.700 -0.017 0.000 1.024 30 E HN 0.738 nan 8.360 nan 0.000 0.470 31 G N 0.911 109.692 108.800 -0.032 0.000 2.141 31 G HA2 -0.258 3.702 3.960 0.000 0.000 0.231 31 G HA3 -0.258 3.702 3.960 0.000 0.000 0.231 31 G C 0.453 175.319 174.900 -0.058 0.000 0.984 31 G CA 0.153 45.230 45.100 -0.039 0.000 0.660 31 G HN 0.478 nan 8.290 nan 0.000 0.525 32 A N -0.204 122.576 122.820 -0.066 0.000 2.279 32 A HA 0.769 5.089 4.320 0.000 0.000 0.303 32 A C 0.254 177.742 177.584 -0.161 0.000 1.108 32 A CA -0.389 51.593 52.037 -0.090 0.000 0.830 32 A CB 0.808 19.771 19.000 -0.061 0.000 1.106 32 A HN 0.128 nan 8.150 nan 0.000 0.493 33 K N 0.965 121.202 120.400 -0.273 0.000 2.213 33 K HA 0.542 4.862 4.320 0.000 0.000 0.270 33 K C -1.131 175.208 176.600 -0.435 0.000 1.002 33 K CA -0.311 55.610 56.287 -0.610 0.000 0.868 33 K CB 1.494 33.270 32.500 -1.206 0.000 1.093 33 K HN 0.367 nan 8.250 nan 0.000 0.454 34 V N 2.809 122.569 119.914 -0.257 0.000 2.540 34 V HA 0.367 4.487 4.120 0.000 0.000 0.302 34 V C -0.280 175.982 176.094 0.280 0.000 1.035 34 V CA -1.087 61.233 62.300 0.034 0.000 0.873 34 V CB 2.127 33.999 31.823 0.082 0.000 0.992 34 V HN 0.367 nan 8.190 nan 0.000 0.428 35 V N 5.938 126.030 119.914 0.296 0.000 2.347 35 V HA 0.557 4.677 4.120 0.000 0.000 0.280 35 V C -0.475 175.783 176.094 0.274 0.000 1.021 35 V CA -0.426 62.044 62.300 0.283 0.000 0.847 35 V CB 0.981 32.921 31.823 0.194 0.000 0.990 35 V HN 0.776 nan 8.190 nan 0.000 0.444 36 F N 2.529 122.527 119.950 0.080 0.000 2.520 36 F HA 0.987 5.514 4.527 -0.000 0.000 0.322 36 F C 0.296 176.083 175.800 -0.022 0.000 1.103 36 F CA -0.773 57.266 58.000 0.064 0.000 0.926 36 F CB 1.849 40.925 39.000 0.127 0.000 1.154 36 F HN 0.555 nan 8.300 nan 0.000 0.453 37 G N 1.295 110.061 108.800 -0.057 0.000 2.498 37 G HA2 0.582 4.542 3.960 0.000 0.000 0.312 37 G HA3 0.582 4.542 3.960 0.000 0.000 0.312 37 G C -2.165 172.714 174.900 -0.035 0.000 1.230 37 G CA -0.469 44.456 45.100 -0.290 0.000 0.968 37 G HN 0.829 nan 8.290 nan 0.000 0.481 38 D N -1.000 119.388 120.400 -0.019 0.000 2.865 38 D HA 0.113 4.754 4.640 0.000 0.000 0.343 38 D C 0.460 176.852 176.300 0.153 0.000 1.372 38 D CA -0.336 53.741 54.000 0.128 0.000 0.862 38 D CB 1.358 42.347 40.800 0.314 0.000 1.425 38 D HN 0.449 nan 8.370 nan 0.000 0.501 39 I N -0.937 119.749 120.570 0.192 0.000 4.154 39 I HA 0.361 4.532 4.170 0.000 0.000 0.334 39 I C 0.088 176.349 176.117 0.241 0.000 1.371 39 I CA -0.154 61.316 61.300 0.283 0.000 1.110 39 I CB 0.428 38.530 38.000 0.169 0.000 1.085 39 I HN -0.018 nan 8.210 nan 0.000 0.398 40 L N 2.868 124.210 121.223 0.198 0.000 2.449 40 L HA 0.299 4.639 4.340 0.000 0.000 0.255 40 L C 0.505 177.408 176.870 0.054 0.000 1.167 40 L CA -0.314 54.586 54.840 0.099 0.000 1.090 40 L CB 0.167 42.264 42.059 0.064 0.000 1.385 40 L HN 0.085 nan 8.230 nan 0.000 0.411 41 D N 1.138 121.584 120.400 0.077 0.000 2.149 41 D HA -0.198 4.442 4.640 0.000 0.000 0.198 41 D C 1.636 177.839 176.300 -0.162 0.000 0.990 41 D CA 1.465 55.472 54.000 0.011 0.000 0.839 41 D CB 0.322 41.145 40.800 0.038 0.000 0.948 41 D HN 0.496 nan 8.370 nan 0.000 0.460 42 E N 1.267 121.409 120.200 -0.097 0.000 2.023 42 E HA -0.178 4.172 4.350 0.000 0.000 0.196 42 E C 2.094 178.616 176.600 -0.130 0.000 1.003 42 E CA 1.094 57.438 56.400 -0.093 0.000 0.809 42 E CB -0.464 29.204 29.700 -0.053 0.000 0.755 42 E HN 0.308 nan 8.360 nan 0.000 0.449 43 E N 0.264 120.394 120.200 -0.116 0.000 2.110 43 E HA -0.083 4.267 4.350 0.000 0.000 0.193 43 E C 2.136 178.630 176.600 -0.177 0.000 0.988 43 E CA 1.261 57.600 56.400 -0.102 0.000 0.804 43 E CB -0.588 29.081 29.700 -0.050 0.000 0.745 43 E HN 0.378 nan 8.360 nan 0.000 0.458 44 G N 1.119 109.672 108.800 -0.411 0.000 2.433 44 G HA2 -0.299 3.661 3.960 0.000 0.000 0.216 44 G HA3 -0.299 3.661 3.960 0.000 0.000 0.216 44 G C 1.386 175.862 174.900 -0.706 0.000 1.186 44 G CA 0.776 45.348 45.100 -0.880 0.000 0.779 44 G HN 0.140 nan 8.290 nan 0.000 0.543 45 K N 0.581 120.616 120.400 -0.608 0.000 2.148 45 K HA 0.084 4.404 4.320 0.000 0.000 0.204 45 K C 2.929 179.486 176.600 -0.073 0.000 1.050 45 K CA 0.737 56.900 56.287 -0.208 0.000 0.942 45 K CB -0.158 32.278 32.500 -0.106 0.000 0.724 45 K HN 0.279 nan 8.250 nan 0.000 0.446 46 A N 2.283 125.051 122.820 -0.086 0.000 1.851 46 A HA -0.210 4.110 4.320 0.000 0.000 0.216 46 A C 2.201 179.791 177.584 0.010 0.000 1.195 46 A CA 2.029 54.048 52.037 -0.031 0.000 0.622 46 A CB -0.611 18.365 19.000 -0.040 0.000 0.831 46 A HN 0.453 nan 8.150 nan 0.000 0.444 47 M N -1.558 118.060 119.600 0.029 0.000 2.562 47 M HA 0.301 4.782 4.480 0.000 0.000 0.257 47 M C 1.809 178.201 176.300 0.154 0.000 1.099 47 M CA 1.272 56.605 55.300 0.054 0.000 1.099 47 M CB -0.226 32.369 32.600 -0.008 0.000 1.427 47 M HN 0.227 nan 8.290 nan 0.000 0.489 48 A N 0.965 123.942 122.820 0.260 0.000 2.066 48 A HA 0.283 4.603 4.320 0.000 0.000 0.218 48 A C 2.384 180.076 177.584 0.179 0.000 1.157 48 A CA 1.341 53.584 52.037 0.344 0.000 0.670 48 A CB -0.650 18.519 19.000 0.282 0.000 0.804 48 A HN 0.670 nan 8.150 nan 0.000 0.453 49 A N 0.786 123.670 122.820 0.107 0.000 1.970 49 A HA -0.069 4.251 4.320 0.000 0.000 0.216 49 A C 1.938 179.557 177.584 0.059 0.000 1.170 49 A CA 1.399 53.477 52.037 0.069 0.000 0.645 49 A CB -0.396 18.628 19.000 0.040 0.000 0.816 49 A HN 0.756 nan 8.150 nan 0.000 0.447 50 E N -0.082 120.150 120.200 0.052 0.000 2.170 50 E HA 0.003 4.353 4.350 0.000 0.000 0.191 50 E C 1.563 178.186 176.600 0.039 0.000 0.981 50 E CA 0.663 57.084 56.400 0.034 0.000 0.830 50 E CB -0.396 29.313 29.700 0.015 0.000 0.775 50 E HN 0.513 nan 8.360 nan 0.000 0.470 51 L N 0.779 122.037 121.223 0.058 0.000 2.478 51 L HA 0.105 4.445 4.340 0.000 0.000 0.223 51 L C 1.512 178.434 176.870 0.087 0.000 1.140 51 L CA 0.200 55.077 54.840 0.062 0.000 0.842 51 L CB -0.655 41.455 42.059 0.084 0.000 0.953 51 L HN 0.363 nan 8.230 nan 0.000 0.452 52 A N 1.717 124.593 122.820 0.093 0.000 5.483 52 A HA -0.419 3.901 4.320 0.000 0.000 0.309 52 A C 1.617 179.277 177.584 0.126 0.000 1.898 52 A CA 1.662 53.755 52.037 0.093 0.000 0.716 52 A CB -1.686 17.356 19.000 0.069 0.000 1.309 52 A HN 0.600 nan 8.150 nan 0.000 0.380 53 D N 0.726 121.193 120.400 0.113 0.000 2.378 53 D HA 0.191 4.831 4.640 0.000 0.000 0.222 53 D C 1.373 177.796 176.300 0.205 0.000 0.980 53 D CA 1.602 55.691 54.000 0.148 0.000 0.907 53 D CB -0.400 40.470 40.800 0.117 0.000 0.899 53 D HN 1.141 nan 8.370 nan 0.000 0.527 54 A N -0.075 122.836 122.820 0.151 0.000 2.275 54 A HA 0.565 4.885 4.320 0.000 0.000 0.212 54 A C 1.037 178.682 177.584 0.101 0.000 1.201 54 A CA 0.353 52.445 52.037 0.091 0.000 0.843 54 A CB 0.129 19.134 19.000 0.008 0.000 0.873 54 A HN 0.413 nan 8.150 nan 0.000 0.492 55 A N -0.361 122.622 122.820 0.271 0.000 2.532 55 A HA 0.865 5.185 4.320 0.000 0.000 0.290 55 A C -0.797 177.058 177.584 0.453 0.000 1.143 55 A CA -0.778 51.487 52.037 0.379 0.000 0.728 55 A CB 1.262 20.493 19.000 0.384 0.000 1.317 55 A HN 0.114 nan 8.150 nan 0.000 0.414 56 R N -0.088 120.666 120.500 0.423 0.000 2.548 56 R HA 0.310 4.650 4.340 0.000 0.000 0.280 56 R C -2.140 174.077 176.300 -0.138 0.000 1.061 56 R CA -0.366 55.835 56.100 0.168 0.000 0.915 56 R CB 1.608 31.966 30.300 0.097 0.000 1.210 56 R HN 0.790 nan 8.270 nan 0.000 0.442 57 Y N 2.779 122.825 120.300 -0.424 0.000 2.361 57 Y HA 0.553 5.102 4.550 -0.000 0.000 0.332 57 Y C -0.365 175.299 175.900 -0.393 0.000 1.101 57 Y CA -0.569 57.044 58.100 -0.811 0.000 1.137 57 Y CB 1.280 39.323 38.460 -0.695 0.000 1.207 57 Y HN 0.356 nan 8.280 nan 0.000 0.463 58 V N 3.138 122.249 119.914 -1.337 0.000 2.971 58 V HA 0.393 4.513 4.120 0.000 0.000 0.309 58 V C -1.003 174.458 176.094 -1.054 0.000 1.130 58 V CA -1.006 60.768 62.300 -0.876 0.000 0.964 58 V CB 1.610 33.149 31.823 -0.474 0.000 1.029 58 V HN 0.974 nan 8.190 nan 0.000 0.427 59 H N 3.490 122.182 119.070 -0.631 0.000 2.767 59 H HA 0.605 5.161 4.556 -0.001 0.000 0.316 59 H C -1.454 173.668 175.328 -0.344 0.000 1.059 59 H CA -0.284 55.534 56.048 -0.383 0.000 1.461 59 H CB 1.502 31.165 29.762 -0.165 0.000 1.475 59 H HN 0.701 nan 8.280 nan 0.000 0.531 60 L N 6.769 127.600 121.223 -0.653 0.000 2.541 60 L HA 0.203 4.543 4.340 0.000 0.000 0.266 60 L C -1.455 175.057 176.870 -0.598 0.000 0.966 60 L CA -0.583 53.865 54.840 -0.653 0.000 0.871 60 L CB 1.674 43.353 42.059 -0.633 0.000 1.232 60 L HN 0.635 nan 8.230 nan 0.000 0.408 61 D N 3.833 123.897 120.400 -0.560 0.000 2.396 61 D HA 0.138 4.778 4.640 0.000 0.000 0.225 61 D C 1.349 177.472 176.300 -0.295 0.000 1.121 61 D CA -0.083 53.718 54.000 -0.332 0.000 0.853 61 D CB 1.751 42.413 40.800 -0.229 0.000 1.043 61 D HN 0.523 nan 8.370 nan 0.000 0.500 62 V N 2.354 122.130 119.914 -0.229 0.000 2.944 62 V HA -0.191 3.929 4.120 0.000 0.000 0.265 62 V C 1.697 177.960 176.094 0.281 0.000 1.125 62 V CA 2.159 64.454 62.300 -0.008 0.000 1.145 62 V CB -1.582 30.364 31.823 0.206 0.000 0.725 62 V HN 0.652 nan 8.190 nan 0.000 0.510 63 T N -3.570 111.053 114.554 0.114 0.000 3.081 63 T HA 0.135 4.485 4.350 0.000 0.000 0.250 63 T C 0.814 175.585 174.700 0.119 0.000 1.100 63 T CA 0.043 62.221 62.100 0.130 0.000 1.038 63 T CB -0.118 68.793 68.868 0.073 0.000 0.962 63 T HN 0.519 nan 8.240 nan 0.000 0.516 64 Q N 2.106 121.960 119.800 0.089 0.000 2.431 64 Q HA 0.287 4.627 4.340 0.000 0.000 0.249 64 Q C -1.937 174.154 176.000 0.153 0.000 1.025 64 Q CA -2.642 53.203 55.803 0.069 0.000 0.835 64 Q CB 1.920 30.648 28.738 -0.016 0.000 1.207 64 Q HN 0.229 nan 8.270 nan 0.000 0.490 65 P HA -0.205 nan 4.420 nan 0.000 0.217 65 P C 0.866 178.250 177.300 0.140 0.000 1.148 65 P CA 1.353 64.564 63.100 0.185 0.000 0.828 65 P CB 0.353 32.100 31.700 0.078 0.000 0.783 66 A N 0.274 123.136 122.820 0.071 0.000 1.933 66 A HA -0.209 4.111 4.320 0.000 0.000 0.218 66 A C 2.358 179.952 177.584 0.016 0.000 1.175 66 A CA 1.436 53.494 52.037 0.036 0.000 0.628 66 A CB -1.244 17.764 19.000 0.014 0.000 0.814 66 A HN 0.219 nan 8.150 nan 0.000 0.444 67 Q N -1.922 117.865 119.800 -0.023 0.000 2.172 67 Q HA -0.191 4.149 4.340 0.000 0.000 0.200 67 Q C 1.898 177.824 176.000 -0.123 0.000 0.964 67 Q CA 1.300 57.030 55.803 -0.123 0.000 0.855 67 Q CB -0.203 28.389 28.738 -0.242 0.000 0.918 67 Q HN 0.882 nan 8.270 nan 0.000 0.444 68 W N 1.534 122.783 121.300 -0.085 0.000 2.358 68 W HA -0.152 4.508 4.660 -0.001 0.000 0.303 68 W C 2.411 178.884 176.519 -0.076 0.000 1.208 68 W CA 1.043 58.339 57.345 -0.081 0.000 1.274 68 W CB 0.074 29.487 29.460 -0.078 0.000 1.138 68 W HN 0.059 nan 8.180 nan 0.000 0.515 69 K N 0.354 120.858 120.400 0.174 0.000 2.057 69 K HA -0.189 4.131 4.320 0.000 0.000 0.207 69 K C 2.114 178.732 176.600 0.030 0.000 1.049 69 K CA 1.617 57.951 56.287 0.079 0.000 0.931 69 K CB -0.372 32.153 32.500 0.042 0.000 0.714 69 K HN 0.084 nan 8.250 nan 0.000 0.440 70 A N 0.995 123.814 122.820 -0.002 0.000 1.902 70 A HA -0.093 4.227 4.320 0.000 0.000 0.217 70 A C 2.313 179.863 177.584 -0.057 0.000 1.181 70 A CA 1.806 53.819 52.037 -0.040 0.000 0.623 70 A CB -0.763 18.198 19.000 -0.066 0.000 0.818 70 A HN 0.484 nan 8.150 nan 0.000 0.443 71 A N -0.584 122.196 122.820 -0.067 0.000 1.902 71 A HA 0.000 4.320 4.320 0.000 0.000 0.217 71 A C 2.227 179.808 177.584 -0.005 0.000 1.181 71 A CA 1.805 53.794 52.037 -0.081 0.000 0.623 71 A CB -0.893 18.025 19.000 -0.136 0.000 0.818 71 A HN 0.385 nan 8.150 nan 0.000 0.443 72 V N 0.609 120.551 119.914 0.048 0.000 2.358 72 V HA -0.220 3.900 4.120 0.000 0.000 0.246 72 V C 2.131 178.230 176.094 0.008 0.000 1.047 72 V CA 2.218 64.546 62.300 0.047 0.000 1.035 72 V CB -0.807 31.051 31.823 0.057 0.000 0.658 72 V HN 0.486 nan 8.190 nan 0.000 0.452 73 D N -0.034 120.361 120.400 -0.008 0.000 2.144 73 D HA -0.139 4.501 4.640 0.000 0.000 0.199 73 D C 2.280 178.553 176.300 -0.044 0.000 0.984 73 D CA 1.821 55.805 54.000 -0.025 0.000 0.834 73 D CB -0.403 40.380 40.800 -0.029 0.000 0.955 73 D HN 0.394 nan 8.370 nan 0.000 0.465 74 T N 0.742 115.263 114.554 -0.056 0.000 2.708 74 T HA -0.138 4.212 4.350 0.000 0.000 0.266 74 T C 2.026 176.672 174.700 -0.090 0.000 1.037 74 T CA 1.642 63.688 62.100 -0.090 0.000 1.146 74 T CB -0.324 68.483 68.868 -0.102 0.000 0.865 74 T HN 0.206 nan 8.240 nan 0.000 0.435 75 A N 0.983 123.798 122.820 -0.007 0.000 1.865 75 A HA -0.074 4.246 4.320 0.000 0.000 0.217 75 A C 2.614 180.234 177.584 0.060 0.000 1.191 75 A CA 1.607 53.701 52.037 0.095 0.000 0.623 75 A CB -1.115 17.956 19.000 0.118 0.000 0.826 75 A HN 0.345 nan 8.150 nan 0.000 0.444 76 V N 0.560 120.479 119.914 0.009 0.000 2.295 76 V HA -0.246 3.874 4.120 0.000 0.000 0.246 76 V C 3.033 179.115 176.094 -0.020 0.000 1.049 76 V CA 2.557 64.855 62.300 -0.003 0.000 1.024 76 V CB -1.409 30.403 31.823 -0.018 0.000 0.648 76 V HN 0.862 nan 8.190 nan 0.000 0.447 77 T N -1.415 113.106 114.554 -0.055 0.000 2.896 77 T HA 0.001 4.351 4.350 0.000 0.000 0.263 77 T C 1.875 176.498 174.700 -0.127 0.000 1.050 77 T CA 1.276 63.332 62.100 -0.072 0.000 1.140 77 T CB -0.299 68.525 68.868 -0.073 0.000 0.877 77 T HN 0.427 nan 8.240 nan 0.000 0.457 78 A N 0.402 123.077 122.820 -0.242 0.000 1.930 78 A HA 0.363 4.683 4.320 0.000 0.000 0.215 78 A C 1.685 178.955 177.584 -0.524 0.000 1.176 78 A CA 0.607 52.354 52.037 -0.483 0.000 0.632 78 A CB -0.602 17.918 19.000 -0.801 0.000 0.819 78 A HN 0.607 nan 8.150 nan 0.000 0.445 79 F N -2.175 117.781 119.950 0.010 0.000 2.706 79 F HA 0.388 4.915 4.527 -0.000 0.000 0.313 79 F C 1.710 177.526 175.800 0.027 0.000 1.096 79 F CA 0.406 58.421 58.000 0.024 0.000 1.219 79 F CB 0.981 40.001 39.000 0.033 0.000 1.051 79 F HN 0.363 nan 8.300 nan 0.000 0.568 80 G N 0.750 109.634 108.800 0.140 0.000 2.195 80 G HA2 0.025 3.985 3.960 0.000 0.000 0.246 80 G HA3 0.025 3.985 3.960 0.000 0.000 0.246 80 G C 0.402 175.342 174.900 0.068 0.000 0.984 80 G CA -0.202 44.956 45.100 0.097 0.000 0.633 80 G HN 0.941 nan 8.290 nan 0.000 0.525 81 G N -1.591 107.233 108.800 0.041 0.000 2.321 81 G HA2 0.614 4.574 3.960 0.000 0.000 0.296 81 G HA3 0.614 4.574 3.960 0.000 0.000 0.296 81 G C -2.223 172.529 174.900 -0.246 0.000 1.287 81 G CA 0.067 45.103 45.100 -0.107 0.000 0.846 81 G HN 1.432 nan 8.290 nan 0.000 0.508 82 L N 0.235 121.171 121.223 -0.479 0.000 2.516 82 L HA 0.706 5.046 4.340 0.000 0.000 0.267 82 L C 0.147 176.699 176.870 -0.530 0.000 0.957 82 L CA -0.653 53.951 54.840 -0.393 0.000 0.860 82 L CB 1.612 43.588 42.059 -0.139 0.000 1.265 82 L HN 0.756 nan 8.230 nan 0.000 0.403 83 H N 3.636 122.714 119.070 0.013 0.000 3.017 83 H HA 0.445 5.001 4.556 0.000 0.000 0.255 83 H C -0.457 174.861 175.328 -0.016 0.000 0.990 83 H CA 0.245 56.289 56.048 -0.006 0.000 1.205 83 H CB 1.286 31.039 29.762 -0.015 0.000 1.460 83 H HN 0.255 nan 8.280 nan 0.000 0.478 84 V N 2.438 122.397 119.914 0.074 0.000 2.709 84 V HA 0.274 4.395 4.120 0.000 0.000 0.308 84 V C -0.995 175.120 176.094 0.035 0.000 1.062 84 V CA -0.891 61.432 62.300 0.039 0.000 0.901 84 V CB 2.953 34.794 31.823 0.030 0.000 1.003 84 V HN 0.034 nan 8.190 nan 0.000 0.425 85 L N 5.715 126.953 121.223 0.024 0.000 2.381 85 L HA 0.777 5.118 4.340 0.000 0.000 0.274 85 L C -0.891 176.006 176.870 0.044 0.000 0.988 85 L CA -0.181 54.689 54.840 0.050 0.000 0.824 85 L CB 2.036 44.110 42.059 0.025 0.000 1.263 85 L HN 0.424 nan 8.230 nan 0.000 0.410 86 V N 5.121 125.085 119.914 0.083 0.000 2.304 86 V HA 0.409 4.529 4.120 0.000 0.000 0.278 86 V C 0.000 176.172 176.094 0.130 0.000 1.018 86 V CA -0.660 61.683 62.300 0.071 0.000 0.814 86 V CB 0.915 32.776 31.823 0.064 0.000 1.021 86 V HN 0.709 nan 8.190 nan 0.000 0.440 87 N N 4.562 123.326 118.700 0.108 0.000 2.671 87 N HA 0.056 4.796 4.740 0.000 0.000 0.274 87 N C 0.997 176.585 175.510 0.130 0.000 1.188 87 N CA 0.193 53.332 53.050 0.148 0.000 1.065 87 N CB 0.332 38.874 38.487 0.091 0.000 1.415 87 N HN 0.698 nan 8.380 nan 0.000 0.511 88 N N 1.027 119.822 118.700 0.159 0.000 2.414 88 N HA -0.000 4.740 4.740 0.000 0.000 0.177 88 N C 0.128 175.719 175.510 0.134 0.000 1.062 88 N CA -0.113 53.028 53.050 0.152 0.000 0.890 88 N CB 0.426 39.034 38.487 0.202 0.000 1.070 88 N HN 0.296 nan 8.380 nan 0.000 0.454 89 A N 0.487 123.389 122.820 0.137 0.000 2.540 89 A HA 0.489 4.809 4.320 0.000 0.000 0.239 89 A C 0.544 178.200 177.584 0.120 0.000 1.061 89 A CA 0.741 52.847 52.037 0.116 0.000 0.758 89 A CB -0.202 18.856 19.000 0.096 0.000 0.991 89 A HN 0.443 nan 8.150 nan 0.000 0.502 90 G N 0.423 109.294 108.800 0.119 0.000 2.489 90 G HA2 0.564 4.524 3.960 0.000 0.000 0.291 90 G HA3 0.564 4.524 3.960 0.000 0.000 0.291 90 G C -0.833 174.158 174.900 0.152 0.000 1.487 90 G CA -0.123 45.060 45.100 0.138 0.000 0.795 90 G HN 1.550 nan 8.290 nan 0.000 0.513 91 I N -2.068 118.608 120.570 0.177 0.000 3.108 91 I HA 0.954 5.124 4.170 0.000 0.000 0.312 91 I C -1.558 174.686 176.117 0.212 0.000 1.095 91 I CA -1.545 59.852 61.300 0.162 0.000 1.000 91 I CB 2.449 40.522 38.000 0.121 0.000 1.229 91 I HN 0.610 nan 8.210 nan 0.000 0.454 92 L N 3.732 125.028 121.223 0.122 0.000 2.409 92 L HA 0.627 4.967 4.340 0.000 0.000 0.272 92 L C -1.615 175.292 176.870 0.061 0.000 0.980 92 L CA 0.007 54.859 54.840 0.020 0.000 0.826 92 L CB 1.595 43.564 42.059 -0.149 0.000 1.268 92 L HN 0.947 nan 8.230 nan 0.000 0.407 93 N N 4.707 123.472 118.700 0.109 0.000 2.284 93 N HA 0.759 5.499 4.740 0.000 0.000 0.289 93 N C -1.012 174.603 175.510 0.175 0.000 1.179 93 N CA -0.740 52.402 53.050 0.154 0.000 0.774 93 N CB 1.667 40.288 38.487 0.223 0.000 1.548 93 N HN 0.686 nan 8.380 nan 0.000 0.473 94 I N -4.114 116.554 120.570 0.162 0.000 3.239 94 I HA 1.025 5.195 4.170 0.000 0.000 0.314 94 I C -0.205 176.005 176.117 0.155 0.000 1.126 94 I CA -1.237 60.113 61.300 0.084 0.000 0.973 94 I CB 2.178 40.200 38.000 0.037 0.000 1.252 94 I HN 0.819 nan 8.210 nan 0.000 0.463 95 G N 0.974 109.788 108.800 0.023 0.000 2.351 95 G HA2 0.361 4.321 3.960 0.000 0.000 0.296 95 G HA3 0.361 4.321 3.960 0.000 0.000 0.296 95 G C -0.730 174.205 174.900 0.057 0.000 1.685 95 G CA -0.284 44.895 45.100 0.131 0.000 0.936 95 G HN 1.039 nan 8.290 nan 0.000 0.714 96 T N -0.229 114.399 114.554 0.123 0.000 2.813 96 T HA 0.443 4.793 4.350 0.000 0.000 0.297 96 T C 1.979 176.784 174.700 0.176 0.000 1.036 96 T CA 0.031 62.223 62.100 0.154 0.000 1.044 96 T CB 0.866 69.796 68.868 0.104 0.000 0.993 96 T HN 0.553 nan 8.240 nan 0.000 0.535 97 I N 0.761 121.396 120.570 0.108 0.000 2.185 97 I HA -0.253 3.917 4.170 0.000 0.000 0.246 97 I C 2.622 178.758 176.117 0.032 0.000 1.088 97 I CA 1.848 63.127 61.300 -0.035 0.000 1.347 97 I CB -0.490 37.416 38.000 -0.157 0.000 1.041 97 I HN 0.728 nan 8.210 nan 0.000 0.415 98 E N 0.776 121.001 120.200 0.041 0.000 2.028 98 E HA -0.186 4.164 4.350 0.000 0.000 0.190 98 E C 1.127 177.768 176.600 0.068 0.000 0.984 98 E CA 1.358 57.780 56.400 0.037 0.000 0.800 98 E CB -0.250 29.464 29.700 0.024 0.000 0.758 98 E HN 0.607 nan 8.360 nan 0.000 0.448 99 D N -0.515 119.944 120.400 0.097 0.000 2.561 99 D HA -0.057 4.583 4.640 0.000 0.000 0.232 99 D C -0.816 175.592 176.300 0.180 0.000 1.198 99 D CA -0.434 53.629 54.000 0.105 0.000 0.826 99 D CB -0.601 40.245 40.800 0.077 0.000 0.992 99 D HN 0.075 nan 8.370 nan 0.000 0.490 100 Y N 1.585 121.917 120.300 0.054 0.000 2.385 100 Y HA 0.539 5.089 4.550 0.000 0.000 0.341 100 Y C -0.132 175.813 175.900 0.075 0.000 0.965 100 Y CA -1.817 56.336 58.100 0.088 0.000 1.180 100 Y CB 0.757 39.302 38.460 0.141 0.000 1.139 100 Y HN 0.160 nan 8.280 nan 0.000 0.502 101 A N 6.632 129.325 122.820 -0.213 0.000 2.511 101 A HA 0.150 4.470 4.320 0.000 0.000 0.242 101 A C 0.943 178.383 177.584 -0.239 0.000 1.069 101 A CA -0.182 51.743 52.037 -0.186 0.000 0.763 101 A CB 0.132 19.052 19.000 -0.133 0.000 1.001 101 A HN 1.094 nan 8.150 nan 0.000 0.498 102 L N 2.173 123.340 121.223 -0.092 0.000 2.191 102 L HA -0.180 4.160 4.340 0.000 0.000 0.212 102 L C 2.756 179.660 176.870 0.057 0.000 1.103 102 L CA 1.833 56.669 54.840 -0.007 0.000 0.769 102 L CB -0.723 41.334 42.059 -0.003 0.000 0.908 102 L HN 1.014 nan 8.230 nan 0.000 0.438 103 T N -3.777 110.771 114.554 -0.010 0.000 2.904 103 T HA -0.126 4.224 4.350 0.000 0.000 0.267 103 T C 1.562 176.254 174.700 -0.014 0.000 1.059 103 T CA 0.809 62.913 62.100 0.006 0.000 1.137 103 T CB -0.158 68.706 68.868 -0.008 0.000 0.879 103 T HN 0.383 nan 8.240 nan 0.000 0.467 104 E N 0.087 120.220 120.200 -0.111 0.000 2.107 104 E HA -0.065 4.285 4.350 0.000 0.000 0.191 104 E C 1.891 178.466 176.600 -0.041 0.000 0.982 104 E CA 0.839 57.159 56.400 -0.132 0.000 0.809 104 E CB -0.246 29.264 29.700 -0.316 0.000 0.756 104 E HN 0.657 nan 8.360 nan 0.000 0.459 105 W N 1.996 123.135 121.300 -0.268 0.000 2.355 105 W HA -0.221 4.438 4.660 -0.002 0.000 0.309 105 W C 1.713 178.270 176.519 0.063 0.000 1.206 105 W CA 1.248 58.606 57.345 0.023 0.000 1.284 105 W CB -0.073 29.423 29.460 0.061 0.000 1.145 105 W HN 0.056 nan 8.180 nan 0.000 0.502 106 Q N 0.716 120.580 119.800 0.107 0.000 2.079 106 Q HA -0.205 4.136 4.340 0.000 0.000 0.200 106 Q C 2.193 178.167 176.000 -0.043 0.000 0.974 106 Q CA 1.768 57.575 55.803 0.007 0.000 0.840 106 Q CB -0.609 28.189 28.738 0.100 0.000 0.898 106 Q HN 0.211 nan 8.270 nan 0.000 0.430 107 R N 0.906 121.402 120.500 -0.006 0.000 2.073 107 R HA -0.054 4.286 4.340 0.000 0.000 0.234 107 R C 2.094 178.393 176.300 -0.002 0.000 1.134 107 R CA 1.282 57.386 56.100 0.006 0.000 0.952 107 R CB -0.896 29.416 30.300 0.021 0.000 0.850 107 R HN 0.334 nan 8.270 nan 0.000 0.433 108 I N -0.263 120.302 120.570 -0.009 0.000 2.493 108 I HA -0.190 3.980 4.170 0.000 0.000 0.254 108 I C 1.299 177.368 176.117 -0.080 0.000 1.160 108 I CA 0.768 62.071 61.300 0.005 0.000 1.445 108 I CB 0.063 38.111 38.000 0.081 0.000 1.086 108 I HN 0.196 nan 8.210 nan 0.000 0.433 109 L N 0.576 121.678 121.223 -0.202 0.000 2.056 109 L HA -0.224 4.116 4.340 0.000 0.000 0.207 109 L C 2.015 178.833 176.870 -0.086 0.000 1.078 109 L CA 1.738 56.443 54.840 -0.225 0.000 0.749 109 L CB -0.819 41.033 42.059 -0.345 0.000 0.901 109 L HN 0.232 nan 8.230 nan 0.000 0.433 110 D N -1.034 119.339 120.400 -0.045 0.000 2.084 110 D HA -0.143 4.497 4.640 0.000 0.000 0.194 110 D C 2.301 178.628 176.300 0.045 0.000 0.990 110 D CA 1.486 55.493 54.000 0.012 0.000 0.826 110 D CB -0.252 40.562 40.800 0.024 0.000 0.971 110 D HN 0.145 nan 8.370 nan 0.000 0.453 111 V N 1.343 121.283 119.914 0.044 0.000 2.255 111 V HA -0.167 3.953 4.120 0.000 0.000 0.243 111 V C 1.900 178.042 176.094 0.079 0.000 1.038 111 V CA 1.510 63.854 62.300 0.073 0.000 1.008 111 V CB -0.571 31.295 31.823 0.072 0.000 0.645 111 V HN 0.051 nan 8.190 nan 0.000 0.449 112 N N -0.233 118.499 118.700 0.053 0.000 2.309 112 N HA -0.067 4.673 4.740 0.000 0.000 0.182 112 N C 1.316 176.836 175.510 0.017 0.000 1.018 112 N CA 1.038 54.111 53.050 0.038 0.000 0.876 112 N CB -0.069 38.428 38.487 0.018 0.000 0.972 112 N HN 0.400 nan 8.380 nan 0.000 0.434 113 L N -0.751 120.476 121.223 0.006 0.000 2.590 113 L HA 0.231 4.571 4.340 0.000 0.000 0.181 113 L C 1.780 178.681 176.870 0.052 0.000 1.134 113 L CA 1.311 56.154 54.840 0.004 0.000 0.850 113 L CB -0.908 41.124 42.059 -0.045 0.000 1.172 113 L HN -0.098 nan 8.230 nan 0.000 0.498 114 T N 0.025 114.612 114.554 0.056 0.000 2.788 114 T HA -0.081 4.269 4.350 0.000 0.000 0.268 114 T C 1.634 176.423 174.700 0.149 0.000 1.044 114 T CA 1.297 63.467 62.100 0.117 0.000 1.139 114 T CB -0.806 68.116 68.868 0.091 0.000 0.867 114 T HN 0.565 nan 8.240 nan 0.000 0.454 115 G N 0.934 109.821 108.800 0.144 0.000 2.440 115 G HA2 -0.175 3.785 3.960 0.000 0.000 0.218 115 G HA3 -0.175 3.785 3.960 0.000 0.000 0.218 115 G C 1.676 176.678 174.900 0.169 0.000 1.154 115 G CA 0.843 46.078 45.100 0.225 0.000 0.767 115 G HN 0.445 nan 8.290 nan 0.000 0.552 116 V N 0.176 120.158 119.914 0.112 0.000 2.358 116 V HA -0.078 4.042 4.120 0.000 0.000 0.246 116 V C 2.302 178.380 176.094 -0.027 0.000 1.047 116 V CA 1.576 63.903 62.300 0.046 0.000 1.035 116 V CB -0.560 31.296 31.823 0.056 0.000 0.658 116 V HN 0.356 nan 8.190 nan 0.000 0.452 117 F N 0.539 120.416 119.950 -0.123 0.000 2.134 117 F HA -0.135 4.391 4.527 -0.000 0.000 0.299 117 F C 2.033 177.681 175.800 -0.254 0.000 1.097 117 F CA 1.491 59.401 58.000 -0.150 0.000 1.264 117 F CB -0.376 38.568 39.000 -0.093 0.000 1.001 117 F HN 0.023 nan 8.300 nan 0.000 0.479 118 L N -0.372 120.628 121.223 -0.372 0.000 2.083 118 L HA -0.149 4.191 4.340 0.000 0.000 0.209 118 L C 2.758 178.928 176.870 -1.167 0.000 1.083 118 L CA 1.316 55.771 54.840 -0.642 0.000 0.752 118 L CB -1.615 40.235 42.059 -0.349 0.000 0.899 118 L HN 0.324 nan 8.230 nan 0.000 0.433 119 G N 0.323 108.238 108.800 -1.476 0.000 2.418 119 G HA2 -0.205 3.755 3.960 0.000 0.000 0.217 119 G HA3 -0.205 3.755 3.960 0.000 0.000 0.217 119 G C 1.592 175.951 174.900 -0.902 0.000 1.158 119 G CA 0.582 44.481 45.100 -2.001 0.000 0.771 119 G HN 0.276 nan 8.290 nan 0.000 0.545 120 I N 0.105 120.318 120.570 -0.594 0.000 2.252 120 I HA -0.136 4.034 4.170 0.000 0.000 0.245 120 I C 3.030 178.907 176.117 -0.400 0.000 1.102 120 I CA 0.889 61.962 61.300 -0.378 0.000 1.385 120 I CB -0.203 37.650 38.000 -0.244 0.000 1.064 120 I HN 0.090 nan 8.210 nan 0.000 0.414 121 R N 0.809 120.974 120.500 -0.558 0.000 2.096 121 R HA -0.124 4.216 4.340 0.000 0.000 0.235 121 R C 2.404 178.506 176.300 -0.329 0.000 1.127 121 R CA 1.464 57.283 56.100 -0.469 0.000 0.968 121 R CB -0.446 29.497 30.300 -0.595 0.000 0.861 121 R HN 0.362 nan 8.270 nan 0.000 0.440 122 A N 0.803 123.397 122.820 -0.377 0.000 1.968 122 A HA -0.083 4.237 4.320 0.000 0.000 0.217 122 A C 2.178 179.678 177.584 -0.139 0.000 1.169 122 A CA 1.470 53.374 52.037 -0.222 0.000 0.638 122 A CB -0.218 18.669 19.000 -0.188 0.000 0.812 122 A HN 0.266 nan 8.150 nan 0.000 0.446 123 V N -1.754 118.059 119.914 -0.169 0.000 3.590 123 V HA 0.027 4.147 4.120 0.000 0.000 0.265 123 V C 2.047 178.086 176.094 -0.090 0.000 1.239 123 V CA 0.940 63.181 62.300 -0.098 0.000 1.117 123 V CB -0.784 30.990 31.823 -0.081 0.000 0.818 123 V HN 0.450 nan 8.190 nan 0.000 0.451 124 V N -0.775 119.072 119.914 -0.111 0.000 2.407 124 V HA -0.215 3.905 4.120 0.000 0.000 0.248 124 V C 2.514 178.572 176.094 -0.060 0.000 1.055 124 V CA 2.496 64.747 62.300 -0.083 0.000 1.049 124 V CB -1.163 30.604 31.823 -0.092 0.000 0.662 124 V HN 0.592 nan 8.190 nan 0.000 0.455 125 K N 1.570 121.933 120.400 -0.062 0.000 1.991 125 K HA -0.109 4.211 4.320 0.000 0.000 0.212 125 K C 0.332 176.911 176.600 -0.036 0.000 1.049 125 K CA 2.158 58.419 56.287 -0.044 0.000 0.932 125 K CB -1.288 31.186 32.500 -0.043 0.000 0.717 125 K HN 0.528 nan 8.250 nan 0.000 0.441 126 P HA -0.171 nan 4.420 nan 0.000 0.217 126 P C 1.400 178.677 177.300 -0.039 0.000 1.150 126 P CA 1.602 64.677 63.100 -0.042 0.000 0.832 126 P CB -0.076 31.592 31.700 -0.054 0.000 0.787 127 M N -0.468 119.108 119.600 -0.039 0.000 2.132 127 M HA -0.103 4.377 4.480 0.000 0.000 0.263 127 M C 2.261 178.559 176.300 -0.004 0.000 1.065 127 M CA 1.805 57.094 55.300 -0.019 0.000 1.122 127 M CB -0.572 32.014 32.600 -0.023 0.000 1.365 127 M HN -0.102 nan 8.290 nan 0.000 0.411 128 K N 0.225 120.617 120.400 -0.014 0.000 2.148 128 K HA -0.139 4.181 4.320 0.000 0.000 0.204 128 K C 1.729 178.328 176.600 -0.001 0.000 1.050 128 K CA 1.145 57.428 56.287 -0.008 0.000 0.942 128 K CB -0.049 32.442 32.500 -0.016 0.000 0.724 128 K HN 0.458 nan 8.250 nan 0.000 0.446 129 E N 0.337 120.536 120.200 -0.002 0.000 2.107 129 E HA -0.113 4.237 4.350 0.000 0.000 0.191 129 E C 1.891 178.502 176.600 0.017 0.000 0.982 129 E CA 0.849 57.252 56.400 0.004 0.000 0.809 129 E CB -0.000 29.699 29.700 -0.001 0.000 0.756 129 E HN 0.270 nan 8.360 nan 0.000 0.459 130 A N 0.498 123.335 122.820 0.028 0.000 2.119 130 A HA 0.118 4.438 4.320 0.000 0.000 0.217 130 A C 1.963 179.577 177.584 0.051 0.000 1.153 130 A CA 1.062 53.135 52.037 0.060 0.000 0.692 130 A CB -0.512 18.556 19.000 0.114 0.000 0.799 130 A HN 0.363 nan 8.150 nan 0.000 0.458 131 G N -0.678 108.141 108.800 0.032 0.000 2.168 131 G HA2 -0.310 3.650 3.960 0.000 0.000 0.263 131 G HA3 -0.310 3.650 3.960 0.000 0.000 0.263 131 G C 0.208 175.123 174.900 0.024 0.000 0.977 131 G CA 0.759 45.873 45.100 0.023 0.000 0.659 131 G HN 1.361 nan 8.290 nan 0.000 0.533 132 R N -1.594 118.929 120.500 0.040 0.000 2.629 132 R HA 0.725 5.065 4.340 0.000 0.000 0.266 132 R C -0.239 176.094 176.300 0.055 0.000 1.051 132 R CA -0.455 55.666 56.100 0.034 0.000 0.895 132 R CB 1.363 31.676 30.300 0.021 0.000 1.246 132 R HN 1.464 nan 8.270 nan 0.000 0.459 133 G N -0.055 108.763 108.800 0.029 0.000 2.519 133 G HA2 0.422 4.382 3.960 0.000 0.000 0.292 133 G HA3 0.422 4.382 3.960 0.000 0.000 0.292 133 G C -1.820 173.079 174.900 -0.002 0.000 1.507 133 G CA -0.549 44.570 45.100 0.031 0.000 0.806 133 G HN 0.516 nan 8.290 nan 0.000 0.523 134 S N 0.046 115.742 115.700 -0.006 0.000 2.672 134 S HA 0.694 5.164 4.470 0.000 0.000 0.291 134 S C -0.589 173.990 174.600 -0.034 0.000 1.145 134 S CA -0.647 57.531 58.200 -0.036 0.000 1.013 134 S CB 0.498 63.660 63.200 -0.064 0.000 1.017 134 S HN 0.551 nan 8.310 nan 0.000 0.487 135 I N 5.558 126.104 120.570 -0.039 0.000 2.354 135 I HA 0.484 4.654 4.170 0.000 0.000 0.292 135 I C -0.677 175.415 176.117 -0.041 0.000 0.989 135 I CA -0.672 60.607 61.300 -0.035 0.000 1.188 135 I CB 1.616 39.593 38.000 -0.037 0.000 1.342 135 I HN 0.547 nan 8.210 nan 0.000 0.457 136 I N 6.292 126.838 120.570 -0.040 0.000 2.382 136 I HA 0.290 4.460 4.170 0.000 0.000 0.285 136 I C -0.586 175.513 176.117 -0.029 0.000 1.007 136 I CA -0.577 60.691 61.300 -0.052 0.000 1.142 136 I CB 0.953 38.900 38.000 -0.089 0.000 1.289 136 I HN 0.489 nan 8.210 nan 0.000 0.453 137 N N 7.209 125.893 118.700 -0.027 0.000 2.422 137 N HA 0.373 5.113 4.740 0.000 0.000 0.266 137 N C -0.483 174.990 175.510 -0.061 0.000 1.007 137 N CA -0.487 52.547 53.050 -0.026 0.000 0.941 137 N CB 2.116 40.588 38.487 -0.025 0.000 1.115 137 N HN 0.385 nan 8.380 nan 0.000 0.492 138 I N 1.336 121.882 120.570 -0.039 0.000 2.308 138 I HA 0.106 4.276 4.170 0.000 0.000 0.293 138 I C 1.314 177.357 176.117 -0.123 0.000 1.078 138 I CA 0.217 61.482 61.300 -0.060 0.000 1.292 138 I CB -0.008 38.010 38.000 0.030 0.000 1.423 138 I HN 0.400 nan 8.210 nan 0.000 0.493 139 S N 5.095 120.623 115.700 -0.285 0.000 3.574 139 S HA 0.747 5.217 4.470 0.000 0.000 0.212 139 S C 0.237 174.683 174.600 -0.256 0.000 1.056 139 S CA 0.363 58.351 58.200 -0.354 0.000 1.501 139 S CB 0.907 63.707 63.200 -0.666 0.000 0.931 139 S HN 0.813 nan 8.310 nan 0.000 0.630 140 S N -0.791 114.775 115.700 -0.222 0.000 2.656 140 S HA 0.235 4.705 4.470 0.000 0.000 0.265 140 S C 0.594 175.258 174.600 0.107 0.000 1.110 140 S CA -0.191 58.005 58.200 -0.005 0.000 0.821 140 S CB -0.316 62.928 63.200 0.073 0.000 1.099 140 S HN 1.003 nan 8.310 nan 0.000 0.471 141 I N -1.821 118.789 120.570 0.066 0.000 3.001 141 I HA 0.173 4.343 4.170 0.000 0.000 0.268 141 I C 1.344 177.471 176.117 0.018 0.000 1.267 141 I CA 1.078 62.373 61.300 -0.009 0.000 1.472 141 I CB -0.640 37.266 38.000 -0.157 0.000 1.089 141 I HN 0.603 nan 8.210 nan 0.000 0.468 142 E N 1.913 122.173 120.200 0.101 0.000 2.511 142 E HA 0.047 4.397 4.350 0.000 0.000 0.196 142 E C 1.948 178.646 176.600 0.162 0.000 1.066 142 E CA 0.729 57.241 56.400 0.187 0.000 0.871 142 E CB 0.054 29.942 29.700 0.312 0.000 0.863 142 E HN 0.651 nan 8.360 nan 0.000 0.520 143 G N -0.731 108.048 108.800 -0.035 0.000 3.233 143 G HA2 0.131 4.091 3.960 0.000 0.000 0.234 143 G HA3 0.131 4.091 3.960 0.000 0.000 0.234 143 G C 0.907 175.174 174.900 -1.054 0.000 1.137 143 G CA -0.088 44.785 45.100 -0.379 0.000 0.763 143 G HN 0.157 nan 8.290 nan 0.000 0.549 144 L N -1.145 119.779 121.223 -0.499 0.000 2.730 144 L HA 0.546 4.886 4.340 0.000 0.000 0.236 144 L C 0.953 177.848 176.870 0.043 0.000 1.061 144 L CA 0.314 54.919 54.840 -0.393 0.000 0.898 144 L CB 0.514 42.417 42.059 -0.259 0.000 1.270 144 L HN 0.180 nan 8.230 nan 0.000 0.500 145 A N -0.409 122.540 122.820 0.214 0.000 2.593 145 A HA 0.739 5.059 4.320 0.000 0.000 0.290 145 A C -0.570 177.194 177.584 0.300 0.000 1.126 145 A CA 0.007 52.206 52.037 0.270 0.000 0.695 145 A CB 0.837 19.904 19.000 0.112 0.000 1.290 145 A HN 0.025 nan 8.150 nan 0.000 0.414 146 G N -0.785 108.131 108.800 0.193 0.000 2.502 146 G HA2 0.592 4.552 3.960 0.000 0.000 0.305 146 G HA3 0.592 4.552 3.960 0.000 0.000 0.305 146 G C -0.584 174.397 174.900 0.135 0.000 1.190 146 G CA -0.152 45.039 45.100 0.151 0.000 0.933 146 G HN 0.867 nan 8.290 nan 0.000 0.503 147 T N -0.561 114.057 114.554 0.107 0.000 2.956 147 T HA 0.344 4.694 4.350 0.000 0.000 0.312 147 T C -0.164 174.535 174.700 -0.001 0.000 1.151 147 T CA -0.402 61.749 62.100 0.084 0.000 1.024 147 T CB 1.874 70.817 68.868 0.124 0.000 1.140 147 T HN 0.398 nan 8.240 nan 0.000 0.473 148 V N 2.404 122.319 119.914 0.002 0.000 2.763 148 V HA 0.362 4.482 4.120 0.000 0.000 0.306 148 V C 1.302 177.318 176.094 -0.130 0.000 1.059 148 V CA 0.843 63.125 62.300 -0.029 0.000 1.138 148 V CB 0.395 32.228 31.823 0.017 0.000 0.940 148 V HN 1.416 nan 8.190 nan 0.000 0.489 149 A N 2.940 125.614 122.820 -0.242 0.000 2.799 149 A HA -0.256 4.064 4.320 0.000 0.000 0.287 149 A C 0.866 178.202 177.584 -0.413 0.000 1.484 149 A CA 0.921 52.780 52.037 -0.297 0.000 0.813 149 A CB -1.864 17.093 19.000 -0.071 0.000 1.009 149 A HN 1.152 nan 8.150 nan 0.000 0.545 150 C N -0.082 118.858 119.300 -0.599 0.000 2.887 150 C HA 0.423 4.883 4.460 0.000 0.000 0.240 150 C C 1.668 176.512 174.990 -0.243 0.000 1.872 150 C CA -0.045 58.807 59.018 -0.277 0.000 1.626 150 C CB -1.321 26.393 27.740 -0.044 0.000 3.115 150 C HN 0.672 nan 8.230 nan 0.000 0.488 151 H N -0.070 118.972 119.070 -0.046 0.000 2.321 151 H HA -0.045 4.510 4.556 -0.002 0.000 0.300 151 H C 2.294 177.761 175.328 0.232 0.000 1.087 151 H CA 1.840 57.924 56.048 0.061 0.000 1.319 151 H CB -0.608 29.150 29.762 -0.006 0.000 1.379 151 H HN 0.601 nan 8.280 nan 0.000 0.501 152 G N 0.028 109.012 108.800 0.308 0.000 2.404 152 G HA2 -0.295 3.665 3.960 0.000 0.000 0.215 152 G HA3 -0.295 3.665 3.960 0.000 0.000 0.215 152 G C 1.736 176.745 174.900 0.182 0.000 1.174 152 G CA 0.619 45.900 45.100 0.302 0.000 0.780 152 G HN 0.375 nan 8.290 nan 0.000 0.537 153 Y N 1.877 122.229 120.300 0.087 0.000 2.145 153 Y HA -0.132 4.419 4.550 0.000 0.000 0.286 153 Y C 3.180 179.147 175.900 0.112 0.000 1.145 153 Y CA 2.133 60.284 58.100 0.085 0.000 1.148 153 Y CB -0.493 38.020 38.460 0.088 0.000 0.981 153 Y HN 0.195 nan 8.280 nan 0.000 0.507 154 T N 0.425 115.105 114.554 0.210 0.000 2.708 154 T HA -0.214 4.136 4.350 0.000 0.000 0.266 154 T C 2.114 176.933 174.700 0.199 0.000 1.037 154 T CA 1.518 63.740 62.100 0.204 0.000 1.146 154 T CB -0.813 68.171 68.868 0.193 0.000 0.865 154 T HN 0.475 nan 8.240 nan 0.000 0.435 155 A N 1.771 124.677 122.820 0.143 0.000 1.883 155 A HA -0.161 4.159 4.320 0.000 0.000 0.217 155 A C 2.646 180.272 177.584 0.071 0.000 1.186 155 A CA 2.480 54.584 52.037 0.112 0.000 0.624 155 A CB -1.343 17.746 19.000 0.149 0.000 0.822 155 A HN 0.649 nan 8.150 nan 0.000 0.444 156 T N -2.723 111.820 114.554 -0.018 0.000 2.821 156 T HA -0.079 4.271 4.350 0.000 0.000 0.267 156 T C 1.769 176.437 174.700 -0.053 0.000 1.046 156 T CA 1.367 63.431 62.100 -0.060 0.000 1.139 156 T CB -0.174 68.633 68.868 -0.102 0.000 0.871 156 T HN 0.260 nan 8.240 nan 0.000 0.454 157 K N 0.381 120.721 120.400 -0.099 0.000 2.211 157 K HA 0.166 4.486 4.320 0.000 0.000 0.203 157 K C 1.796 178.387 176.600 -0.015 0.000 1.050 157 K CA 0.650 56.857 56.287 -0.134 0.000 0.945 157 K CB -0.669 31.668 32.500 -0.272 0.000 0.732 157 K HN 0.437 nan 8.250 nan 0.000 0.451 158 F N 1.151 121.077 119.950 -0.040 0.000 2.206 158 F HA -0.079 4.448 4.527 0.000 0.000 0.298 158 F C 2.338 178.138 175.800 0.000 0.000 1.090 158 F CA 1.054 59.057 58.000 0.006 0.000 1.323 158 F CB -0.377 38.633 39.000 0.016 0.000 1.028 158 F HN -0.017 nan 8.300 nan 0.000 0.492 159 A N -0.427 122.491 122.820 0.164 0.000 1.902 159 A HA -0.133 4.187 4.320 0.000 0.000 0.217 159 A C 2.316 179.917 177.584 0.028 0.000 1.181 159 A CA 1.838 53.919 52.037 0.073 0.000 0.623 159 A CB -1.227 17.789 19.000 0.026 0.000 0.818 159 A HN 0.161 nan 8.150 nan 0.000 0.443 160 V N 0.190 120.106 119.914 0.004 0.000 2.407 160 V HA -0.256 3.864 4.120 0.000 0.000 0.248 160 V C 2.650 178.741 176.094 -0.005 0.000 1.055 160 V CA 2.253 64.545 62.300 -0.014 0.000 1.049 160 V CB -0.823 30.971 31.823 -0.050 0.000 0.662 160 V HN 0.686 nan 8.190 nan 0.000 0.455 161 R N 0.242 120.744 120.500 0.002 0.000 2.081 161 R HA -0.126 4.214 4.340 0.000 0.000 0.235 161 R C 2.301 178.618 176.300 0.029 0.000 1.131 161 R CA 1.824 57.946 56.100 0.036 0.000 0.960 161 R CB -0.644 29.665 30.300 0.016 0.000 0.856 161 R HN 0.521 nan 8.270 nan 0.000 0.436 162 G N 1.064 109.883 108.800 0.032 0.000 2.394 162 G HA2 -0.224 3.736 3.960 0.000 0.000 0.215 162 G HA3 -0.224 3.736 3.960 0.000 0.000 0.215 162 G C 1.301 176.211 174.900 0.016 0.000 1.165 162 G CA 0.381 45.498 45.100 0.030 0.000 0.784 162 G HN 0.300 nan 8.290 nan 0.000 0.535 163 L N 1.200 122.429 121.223 0.011 0.000 2.131 163 L HA -0.006 4.334 4.340 0.000 0.000 0.210 163 L C 2.816 179.701 176.870 0.025 0.000 1.092 163 L CA 2.213 57.060 54.840 0.010 0.000 0.759 163 L CB -0.802 41.265 42.059 0.013 0.000 0.903 163 L HN 0.160 nan 8.230 nan 0.000 0.435 164 T N -0.543 114.026 114.554 0.024 0.000 2.746 164 T HA -0.186 4.164 4.350 0.000 0.000 0.267 164 T C 1.858 176.572 174.700 0.023 0.000 1.039 164 T CA 1.734 63.850 62.100 0.027 0.000 1.142 164 T CB -0.083 68.808 68.868 0.038 0.000 0.866 164 T HN 0.397 nan 8.240 nan 0.000 0.444 165 K N 1.295 121.706 120.400 0.019 0.000 2.031 165 K HA -0.048 4.272 4.320 0.000 0.000 0.205 165 K C 2.866 179.470 176.600 0.007 0.000 1.049 165 K CA 1.567 57.860 56.287 0.010 0.000 0.939 165 K CB -0.240 32.264 32.500 0.005 0.000 0.717 165 K HN 0.399 nan 8.250 nan 0.000 0.438 166 S N 1.027 116.732 115.700 0.009 0.000 2.368 166 S HA -0.164 4.306 4.470 0.000 0.000 0.225 166 S C 2.270 176.879 174.600 0.016 0.000 1.030 166 S CA 1.794 59.999 58.200 0.009 0.000 0.999 166 S CB -1.006 62.197 63.200 0.005 0.000 0.844 166 S HN 0.427 nan 8.310 nan 0.000 0.459 167 T N -0.016 114.553 114.554 0.025 0.000 2.904 167 T HA 0.267 4.617 4.350 0.000 0.000 0.267 167 T C 1.992 176.696 174.700 0.008 0.000 1.059 167 T CA 0.904 63.020 62.100 0.026 0.000 1.137 167 T CB -0.756 68.134 68.868 0.036 0.000 0.879 167 T HN 0.551 nan 8.240 nan 0.000 0.467 168 A N 1.767 124.589 122.820 0.004 0.000 1.898 168 A HA 0.189 4.509 4.320 0.000 0.000 0.216 168 A C 2.417 179.993 177.584 -0.012 0.000 1.181 168 A CA 1.172 53.205 52.037 -0.006 0.000 0.620 168 A CB -0.848 18.149 19.000 -0.004 0.000 0.819 168 A HN 0.539 nan 8.150 nan 0.000 0.442 169 L N -1.033 120.185 121.223 -0.009 0.000 2.093 169 L HA -0.165 4.175 4.340 0.000 0.000 0.208 169 L C 2.641 179.507 176.870 -0.007 0.000 1.085 169 L CA 1.778 56.611 54.840 -0.011 0.000 0.755 169 L CB -0.464 41.590 42.059 -0.008 0.000 0.904 169 L HN 0.585 nan 8.230 nan 0.000 0.435 170 E N 0.642 120.841 120.200 -0.001 0.000 2.072 170 E HA -0.157 4.193 4.350 0.000 0.000 0.190 170 E C 2.226 178.824 176.600 -0.004 0.000 0.982 170 E CA 0.796 57.196 56.400 0.001 0.000 0.803 170 E CB 0.106 29.811 29.700 0.009 0.000 0.755 170 E HN 0.456 nan 8.360 nan 0.000 0.453 171 L N -0.211 121.008 121.223 -0.007 0.000 2.446 171 L HA 0.157 4.497 4.340 0.000 0.000 0.219 171 L C 2.395 179.258 176.870 -0.013 0.000 1.116 171 L CA 0.341 55.175 54.840 -0.012 0.000 0.844 171 L CB -0.216 41.833 42.059 -0.016 0.000 0.970 171 L HN 0.246 nan 8.230 nan 0.000 0.457 172 G N 1.854 110.645 108.800 -0.015 0.000 2.529 172 G HA2 -0.234 3.726 3.960 0.000 0.000 0.219 172 G HA3 -0.234 3.726 3.960 0.000 0.000 0.219 172 G C -0.591 174.303 174.900 -0.010 0.000 1.177 172 G CA 0.835 45.924 45.100 -0.019 0.000 0.773 172 G HN 0.317 nan 8.290 nan 0.000 0.573 173 P HA 0.017 nan 4.420 nan 0.000 0.221 173 P C 1.695 178.995 177.300 0.001 0.000 1.145 173 P CA 1.191 64.290 63.100 -0.000 0.000 0.795 173 P CB 0.100 31.800 31.700 -0.000 0.000 0.775 174 S N -1.926 113.773 115.700 -0.002 0.000 2.575 174 S HA 0.305 4.775 4.470 0.000 0.000 0.215 174 S C 1.480 176.080 174.600 0.001 0.000 0.966 174 S CA 0.530 58.729 58.200 -0.001 0.000 0.911 174 S CB -0.466 62.730 63.200 -0.006 0.000 0.780 174 S HN 0.317 nan 8.310 nan 0.000 0.514 175 G N 1.666 110.466 108.800 0.001 0.000 2.136 175 G HA2 -0.234 3.726 3.960 0.000 0.000 0.242 175 G HA3 -0.234 3.726 3.960 0.000 0.000 0.242 175 G C -0.041 174.858 174.900 -0.002 0.000 0.989 175 G CA -0.186 44.915 45.100 0.003 0.000 0.682 175 G HN 0.512 nan 8.290 nan 0.000 0.522 176 I N 0.656 121.221 120.570 -0.008 0.000 2.354 176 I HA 0.471 4.642 4.170 0.000 0.000 0.292 176 I C 0.754 176.859 176.117 -0.021 0.000 0.989 176 I CA -0.828 60.464 61.300 -0.013 0.000 1.188 176 I CB 1.257 39.247 38.000 -0.016 0.000 1.342 176 I HN -0.000 nan 8.210 nan 0.000 0.457 177 R N 4.931 125.416 120.500 -0.026 0.000 2.474 177 R HA 0.748 5.088 4.340 0.000 0.000 0.295 177 R C -1.249 175.034 176.300 -0.028 0.000 0.980 177 R CA -0.823 55.258 56.100 -0.031 0.000 0.934 177 R CB 2.230 32.505 30.300 -0.042 0.000 1.101 177 R HN 0.330 nan 8.270 nan 0.000 0.469 178 V N 3.140 123.045 119.914 -0.015 0.000 2.525 178 V HA 0.399 4.519 4.120 0.000 0.000 0.299 178 V C -0.598 175.511 176.094 0.025 0.000 1.034 178 V CA -0.937 61.359 62.300 -0.005 0.000 0.863 178 V CB 1.675 33.497 31.823 -0.003 0.000 0.999 178 V HN 0.787 nan 8.190 nan 0.000 0.423 179 N N 1.870 120.587 118.700 0.029 0.000 2.357 179 N HA 0.616 5.356 4.740 0.000 0.000 0.284 179 N C -0.879 174.685 175.510 0.090 0.000 1.236 179 N CA -0.514 52.599 53.050 0.107 0.000 0.774 179 N CB 2.615 41.177 38.487 0.125 0.000 1.534 179 N HN 0.737 nan 8.380 nan 0.000 0.478 180 S N 0.063 115.868 115.700 0.175 0.000 2.503 180 S HA 0.671 5.141 4.470 0.000 0.000 0.301 180 S C -0.275 174.418 174.600 0.156 0.000 1.087 180 S CA -0.752 57.501 58.200 0.089 0.000 1.042 180 S CB 1.155 64.397 63.200 0.070 0.000 1.043 180 S HN 0.420 nan 8.310 nan 0.000 0.489 181 I N 2.359 122.908 120.570 -0.034 0.000 2.377 181 I HA 0.329 4.499 4.170 0.000 0.000 0.293 181 I C -0.896 175.118 176.117 -0.172 0.000 0.987 181 I CA -0.713 60.610 61.300 0.038 0.000 1.185 181 I CB 1.390 39.391 38.000 0.001 0.000 1.341 181 I HN 0.749 nan 8.210 nan 0.000 0.455 182 H N 5.941 125.035 119.070 0.040 0.000 2.645 182 H HA 0.328 4.884 4.556 -0.000 0.000 0.257 182 H C -2.491 172.838 175.328 0.002 0.000 1.269 182 H CA -1.738 54.308 56.048 -0.003 0.000 1.409 182 H CB 0.506 30.238 29.762 -0.050 0.000 1.434 182 H HN 0.306 nan 8.280 nan 0.000 0.505 183 P HA 0.237 nan 4.420 nan 0.000 0.281 183 P C 0.592 177.919 177.300 0.045 0.000 1.264 183 P CA -0.385 62.755 63.100 0.068 0.000 0.824 183 P CB 2.096 33.843 31.700 0.078 0.000 1.092 184 G N 0.757 109.567 108.800 0.018 0.000 2.829 184 G HA2 0.320 4.280 3.960 0.000 0.000 0.173 184 G HA3 0.320 4.280 3.960 0.000 0.000 0.173 184 G C -0.605 174.372 174.900 0.128 0.000 1.476 184 G CA -0.449 44.636 45.100 -0.025 0.000 1.072 184 G HN 0.491 nan 8.290 nan 0.000 0.577 185 L N 0.564 121.930 121.223 0.239 0.000 2.418 185 L HA 0.483 4.823 4.340 0.000 0.000 0.274 185 L C -0.285 176.642 176.870 0.095 0.000 1.135 185 L CA 0.026 54.989 54.840 0.205 0.000 0.870 185 L CB 0.884 43.066 42.059 0.205 0.000 1.154 185 L HN 0.077 nan 8.230 nan 0.000 0.462 186 V N 5.061 125.012 119.914 0.061 0.000 2.680 186 V HA 0.364 4.484 4.120 0.000 0.000 0.309 186 V C -0.067 176.030 176.094 0.005 0.000 1.052 186 V CA -1.116 61.206 62.300 0.036 0.000 0.908 186 V CB 1.801 33.652 31.823 0.047 0.000 1.001 186 V HN 0.594 nan 8.190 nan 0.000 0.431 187 K N 3.671 124.070 120.400 -0.002 0.000 2.237 187 K HA 0.379 4.699 4.320 0.000 0.000 0.283 187 K C 0.203 176.795 176.600 -0.013 0.000 1.080 187 K CA 0.032 56.309 56.287 -0.016 0.000 0.965 187 K CB 0.091 32.583 32.500 -0.013 0.000 1.098 187 K HN 0.956 nan 8.250 nan 0.000 0.434 188 T N -1.598 112.948 114.554 -0.013 0.000 2.841 188 T HA 0.335 4.685 4.350 0.000 0.000 0.296 188 T C -2.215 172.494 174.700 0.015 0.000 1.166 188 T CA -1.690 60.409 62.100 -0.001 0.000 1.007 188 T CB 1.801 70.672 68.868 0.005 0.000 1.253 188 T HN 0.094 nan 8.240 nan 0.000 0.511 189 P HA -0.070 nan 4.420 nan 0.000 0.222 189 P C 1.511 178.876 177.300 0.108 0.000 1.147 189 P CA 0.812 63.950 63.100 0.063 0.000 0.790 189 P CB 0.005 31.737 31.700 0.052 0.000 0.780 190 M N 0.451 120.106 119.600 0.092 0.000 2.394 190 M HA -0.042 4.438 4.480 0.000 0.000 0.264 190 M C 0.636 177.027 176.300 0.151 0.000 1.073 190 M CA 1.893 57.274 55.300 0.135 0.000 1.111 190 M CB -0.243 32.415 32.600 0.096 0.000 1.401 190 M HN -0.028 nan 8.290 nan 0.000 0.448 191 T N -3.931 110.619 114.554 -0.007 0.000 3.337 191 T HA 0.154 4.504 4.350 0.000 0.000 0.299 191 T C 0.228 174.724 174.700 -0.340 0.000 0.998 191 T CA 0.017 61.934 62.100 -0.304 0.000 0.948 191 T CB -0.424 68.280 68.868 -0.273 0.000 1.170 191 T HN 0.419 nan 8.240 nan 0.000 0.508 192 D N 0.791 121.140 120.400 -0.085 0.000 2.348 192 D HA -0.104 4.536 4.640 0.000 0.000 0.216 192 D C 1.530 177.830 176.300 -0.001 0.000 0.970 192 D CA 0.199 54.179 54.000 -0.032 0.000 0.889 192 D CB -0.444 40.386 40.800 0.050 0.000 0.912 192 D HN 0.783 nan 8.370 nan 0.000 0.524 193 W N 0.587 121.873 121.300 -0.024 0.000 3.290 193 W HA 0.372 5.037 4.660 0.007 0.000 0.287 193 W C -0.749 175.747 176.519 -0.038 0.000 1.288 193 W CA -0.532 56.797 57.345 -0.027 0.000 1.725 193 W CB -0.456 28.988 29.460 -0.026 0.000 1.103 193 W HN -0.256 nan 8.180 nan 0.000 0.670 194 V N 5.133 124.623 119.914 -0.706 0.000 2.439 194 V HA 0.236 4.356 4.120 0.000 0.000 0.282 194 V C -1.484 174.408 176.094 -0.337 0.000 1.039 194 V CA -1.887 59.998 62.300 -0.692 0.000 0.913 194 V CB 1.137 32.376 31.823 -0.974 0.000 0.983 194 V HN -0.234 nan 8.190 nan 0.000 0.460 195 P HA 0.111 nan 4.420 nan 0.000 0.267 195 P C 0.479 177.683 177.300 -0.160 0.000 1.209 195 P CA 0.074 63.087 63.100 -0.146 0.000 0.763 195 P CB 0.821 32.456 31.700 -0.108 0.000 0.816 196 E N 1.445 121.581 120.200 -0.108 0.000 2.393 196 E HA -0.178 4.172 4.350 0.000 0.000 0.201 196 E C 0.592 177.159 176.600 -0.055 0.000 1.025 196 E CA 1.099 57.452 56.400 -0.079 0.000 0.856 196 E CB 0.006 29.679 29.700 -0.045 0.000 0.771 196 E HN 0.601 nan 8.360 nan 0.000 0.526 197 D N -0.126 120.236 120.400 -0.064 0.000 2.670 197 D HA -0.005 4.635 4.640 0.000 0.000 0.255 197 D C 1.200 177.460 176.300 -0.067 0.000 1.286 197 D CA -0.271 53.708 54.000 -0.034 0.000 0.830 197 D CB -0.134 40.657 40.800 -0.016 0.000 1.065 197 D HN 0.099 nan 8.370 nan 0.000 0.486 198 I N -0.256 120.213 120.570 -0.168 0.000 2.361 198 I HA 0.038 4.208 4.170 0.000 0.000 0.251 198 I C 0.062 176.024 176.117 -0.260 0.000 1.133 198 I CA 0.959 62.089 61.300 -0.283 0.000 1.413 198 I CB -0.005 37.694 38.000 -0.503 0.000 1.073 198 I HN -0.114 nan 8.210 nan 0.000 0.424 199 F N 0.634 120.569 119.950 -0.026 0.000 2.397 199 F HA 0.362 4.889 4.527 0.001 0.000 0.331 199 F C 0.579 176.378 175.800 -0.002 0.000 1.090 199 F CA -0.879 57.114 58.000 -0.011 0.000 1.065 199 F CB 0.746 39.741 39.000 -0.008 0.000 1.184 199 F HN -0.159 nan 8.300 nan 0.000 0.499 200 Q N 2.149 122.090 119.800 0.235 0.000 2.307 200 Q HA 0.250 4.590 4.340 0.000 0.000 0.259 200 Q C -0.224 175.841 176.000 0.107 0.000 0.998 200 Q CA -0.341 55.541 55.803 0.131 0.000 0.923 200 Q CB 1.100 29.902 28.738 0.107 0.000 1.196 200 Q HN 0.684 nan 8.270 nan 0.000 0.416 201 T N -1.893 112.711 114.554 0.084 0.000 2.930 201 T HA 0.637 4.987 4.350 0.000 0.000 0.290 201 T C 0.587 175.310 174.700 0.039 0.000 1.052 201 T CA -0.461 61.672 62.100 0.054 0.000 1.017 201 T CB 1.721 70.624 68.868 0.058 0.000 1.137 201 T HN 0.447 nan 8.240 nan 0.000 0.511 202 A N 0.541 123.375 122.820 0.024 0.000 2.021 202 A HA 0.307 4.627 4.320 0.000 0.000 0.216 202 A C 2.047 179.641 177.584 0.017 0.000 1.163 202 A CA 0.311 52.359 52.037 0.020 0.000 0.676 202 A CB -0.726 18.281 19.000 0.012 0.000 0.818 202 A HN 0.805 nan 8.150 nan 0.000 0.453 203 L N -0.975 120.259 121.223 0.017 0.000 2.492 203 L HA 0.156 4.496 4.340 0.000 0.000 0.223 203 L C 1.545 178.426 176.870 0.018 0.000 1.132 203 L CA 0.549 55.398 54.840 0.015 0.000 0.850 203 L CB -0.449 41.618 42.059 0.014 0.000 0.966 203 L HN 0.541 nan 8.230 nan 0.000 0.454 204 G N 2.053 110.868 108.800 0.024 0.000 2.272 204 G HA2 -0.282 3.678 3.960 0.000 0.000 0.280 204 G HA3 -0.282 3.678 3.960 0.000 0.000 0.280 204 G C 0.142 175.056 174.900 0.022 0.000 1.067 204 G CA 0.641 45.756 45.100 0.024 0.000 0.902 204 G HN 0.632 nan 8.290 nan 0.000 0.500 205 R N -2.270 118.247 120.500 0.028 0.000 2.765 205 R HA 0.751 5.091 4.340 0.000 0.000 0.277 205 R C -0.137 176.183 176.300 0.033 0.000 1.028 205 R CA -0.494 55.620 56.100 0.023 0.000 0.860 205 R CB 0.119 30.428 30.300 0.016 0.000 1.270 205 R HN 1.301 nan 8.270 nan 0.000 0.484 206 A N 0.989 123.824 122.820 0.026 0.000 2.271 206 A HA 0.796 5.116 4.320 0.000 0.000 0.288 206 A C -0.026 177.575 177.584 0.028 0.000 1.094 206 A CA -0.157 51.901 52.037 0.034 0.000 0.828 206 A CB 0.788 19.796 19.000 0.014 0.000 1.091 206 A HN 0.917 nan 8.150 nan 0.000 0.493 207 A N 0.373 123.213 122.820 0.034 0.000 2.293 207 A HA 0.610 4.930 4.320 0.000 0.000 0.302 207 A C -0.098 177.500 177.584 0.022 0.000 1.119 207 A CA -0.532 51.523 52.037 0.030 0.000 0.823 207 A CB 0.262 19.285 19.000 0.039 0.000 1.097 207 A HN 0.749 nan 8.150 nan 0.000 0.491 208 E N 1.920 122.132 120.200 0.020 0.000 2.266 208 E HA 0.228 4.578 4.350 0.000 0.000 0.277 208 E C -1.656 174.957 176.600 0.021 0.000 1.018 208 E CA -2.015 54.393 56.400 0.014 0.000 0.840 208 E CB 0.867 30.573 29.700 0.011 0.000 1.082 208 E HN 0.393 nan 8.360 nan 0.000 0.395 209 P HA -0.176 nan 4.420 nan 0.000 0.217 209 P C 1.443 178.769 177.300 0.044 0.000 1.148 209 P CA 0.785 63.895 63.100 0.016 0.000 0.828 209 P CB 0.312 31.995 31.700 -0.028 0.000 0.783 210 V N 0.638 120.571 119.914 0.031 0.000 2.594 210 V HA -0.206 3.914 4.120 0.000 0.000 0.253 210 V C 2.214 178.340 176.094 0.054 0.000 1.069 210 V CA 1.842 64.169 62.300 0.045 0.000 1.082 210 V CB -1.054 30.783 31.823 0.023 0.000 0.680 210 V HN 0.086 nan 8.190 nan 0.000 0.469 211 E N -0.616 119.611 120.200 0.045 0.000 2.204 211 E HA -0.141 4.209 4.350 0.000 0.000 0.194 211 E C 2.093 178.726 176.600 0.055 0.000 0.989 211 E CA 1.400 57.825 56.400 0.041 0.000 0.824 211 E CB 0.005 29.725 29.700 0.033 0.000 0.756 211 E HN 0.590 nan 8.360 nan 0.000 0.477 212 V N 0.236 120.202 119.914 0.088 0.000 2.725 212 V HA -0.117 4.003 4.120 0.000 0.000 0.247 212 V C 2.117 178.273 176.094 0.103 0.000 1.058 212 V CA 1.120 63.486 62.300 0.110 0.000 1.080 212 V CB 0.113 32.037 31.823 0.168 0.000 0.713 212 V HN 0.150 nan 8.190 nan 0.000 0.465 213 S N 1.053 116.857 115.700 0.174 0.000 2.382 213 S HA -0.183 4.287 4.470 0.000 0.000 0.228 213 S C 1.892 176.508 174.600 0.027 0.000 1.027 213 S CA 1.377 59.666 58.200 0.149 0.000 0.991 213 S CB -0.415 62.925 63.200 0.234 0.000 0.823 213 S HN 0.604 nan 8.310 nan 0.000 0.469 214 N N 1.446 120.168 118.700 0.036 0.000 2.149 214 N HA -0.066 4.675 4.740 0.000 0.000 0.188 214 N C 1.582 177.105 175.510 0.022 0.000 1.019 214 N CA 0.729 53.793 53.050 0.024 0.000 0.857 214 N CB -0.512 37.987 38.487 0.019 0.000 0.997 214 N HN 0.268 nan 8.380 nan 0.000 0.426 215 L N 0.788 122.015 121.223 0.007 0.000 2.156 215 L HA 0.025 4.365 4.340 0.000 0.000 0.208 215 L C 1.983 178.824 176.870 -0.049 0.000 1.095 215 L CA 0.988 55.831 54.840 0.005 0.000 0.770 215 L CB -0.444 41.619 42.059 0.006 0.000 0.914 215 L HN -0.138 nan 8.230 nan 0.000 0.439 216 V N -1.252 118.587 119.914 -0.125 0.000 2.343 216 V HA -0.255 3.865 4.120 0.000 0.000 0.247 216 V C 2.498 178.512 176.094 -0.133 0.000 1.051 216 V CA 1.617 63.791 62.300 -0.210 0.000 1.036 216 V CB -0.415 31.151 31.823 -0.428 0.000 0.654 216 V HN 0.308 nan 8.190 nan 0.000 0.451 217 V N -0.808 119.064 119.914 -0.070 0.000 2.343 217 V HA -0.301 3.819 4.120 0.000 0.000 0.247 217 V C 2.221 178.296 176.094 -0.032 0.000 1.051 217 V CA 2.474 64.750 62.300 -0.040 0.000 1.036 217 V CB -0.832 30.989 31.823 -0.002 0.000 0.654 217 V HN 0.663 nan 8.190 nan 0.000 0.451 218 Y N 0.560 120.796 120.300 -0.107 0.000 2.128 218 Y HA -0.217 4.333 4.550 -0.000 0.000 0.284 218 Y C 2.176 177.986 175.900 -0.150 0.000 1.154 218 Y CA 1.670 59.704 58.100 -0.110 0.000 1.149 218 Y CB -0.288 38.107 38.460 -0.108 0.000 0.976 218 Y HN 0.147 nan 8.280 nan 0.000 0.505 219 L N -0.594 120.440 121.223 -0.315 0.000 2.217 219 L HA -0.112 4.228 4.340 0.000 0.000 0.211 219 L C 2.615 179.307 176.870 -0.296 0.000 1.107 219 L CA 0.885 55.475 54.840 -0.416 0.000 0.783 219 L CB -0.736 41.099 42.059 -0.373 0.000 0.919 219 L HN 0.337 nan 8.230 nan 0.000 0.442 220 A N -0.301 122.393 122.820 -0.211 0.000 1.970 220 A HA -0.034 4.286 4.320 0.000 0.000 0.216 220 A C 1.596 179.093 177.584 -0.144 0.000 1.170 220 A CA 0.798 52.749 52.037 -0.143 0.000 0.645 220 A CB -0.320 18.622 19.000 -0.097 0.000 0.816 220 A HN 0.449 nan 8.150 nan 0.000 0.447 221 S N -0.118 115.473 115.700 -0.181 0.000 2.608 221 S HA 0.159 4.629 4.470 0.000 0.000 0.261 221 S C 0.105 174.593 174.600 -0.188 0.000 1.314 221 S CA -0.005 58.100 58.200 -0.159 0.000 0.992 221 S CB 0.527 63.646 63.200 -0.134 0.000 0.935 221 S HN 0.313 nan 8.310 nan 0.000 0.564 222 D N 0.346 120.666 120.400 -0.134 0.000 2.349 222 D HA 0.053 4.693 4.640 0.000 0.000 0.224 222 D C 1.325 177.557 176.300 -0.114 0.000 1.029 222 D CA 0.394 54.327 54.000 -0.112 0.000 0.879 222 D CB -0.077 40.678 40.800 -0.074 0.000 0.906 222 D HN 0.701 nan 8.370 nan 0.000 0.528 223 E N 0.397 120.505 120.200 -0.153 0.000 2.150 223 E HA -0.100 4.250 4.350 0.000 0.000 0.193 223 E C 1.480 177.982 176.600 -0.163 0.000 0.985 223 E CA 0.885 57.225 56.400 -0.100 0.000 0.814 223 E CB 0.110 29.799 29.700 -0.019 0.000 0.752 223 E HN 0.119 nan 8.360 nan 0.000 0.466 224 S N 0.284 115.718 115.700 -0.442 0.000 2.685 224 S HA 0.046 4.516 4.470 0.000 0.000 0.240 224 S C 1.564 176.097 174.600 -0.113 0.000 0.967 224 S CA 0.217 58.190 58.200 -0.379 0.000 1.009 224 S CB 0.051 62.782 63.200 -0.781 0.000 0.776 224 S HN 0.192 nan 8.310 nan 0.000 0.467 225 S N 0.567 116.240 115.700 -0.045 0.000 2.423 225 S HA -0.230 4.240 4.470 0.000 0.000 0.238 225 S C 1.141 175.818 174.600 0.128 0.000 1.028 225 S CA 0.887 59.102 58.200 0.026 0.000 1.000 225 S CB -0.819 62.405 63.200 0.040 0.000 0.797 225 S HN 0.685 nan 8.310 nan 0.000 0.487 226 Y N 1.750 122.056 120.300 0.011 0.000 2.524 226 Y HA 0.490 5.040 4.550 0.000 0.000 0.266 226 Y C 0.184 176.122 175.900 0.064 0.000 1.180 226 Y CA -0.940 57.180 58.100 0.033 0.000 1.244 226 Y CB 0.295 38.777 38.460 0.037 0.000 1.125 226 Y HN 0.181 nan 8.280 nan 0.000 0.524 227 S N 0.287 116.032 115.700 0.075 0.000 2.433 227 S HA 0.537 5.007 4.470 0.000 0.000 0.310 227 S C -0.381 174.253 174.600 0.055 0.000 1.097 227 S CA -0.349 57.919 58.200 0.113 0.000 1.103 227 S CB 1.388 64.808 63.200 0.367 0.000 0.992 227 S HN 0.227 nan 8.310 nan 0.000 0.469 228 T N 1.265 115.825 114.554 0.010 0.000 2.932 228 T HA 0.550 4.900 4.350 0.000 0.000 0.318 228 T C 0.553 175.261 174.700 0.013 0.000 1.265 228 T CA 0.462 62.566 62.100 0.007 0.000 1.036 228 T CB 0.896 69.733 68.868 -0.053 0.000 1.209 228 T HN 1.085 nan 8.240 nan 0.000 0.484 229 G N 1.688 110.511 108.800 0.037 0.000 2.168 229 G HA2 0.058 4.018 3.960 0.000 0.000 0.257 229 G HA3 0.058 4.018 3.960 0.000 0.000 0.257 229 G C 0.272 175.193 174.900 0.035 0.000 0.997 229 G CA 0.400 45.517 45.100 0.027 0.000 0.708 229 G HN 1.276 nan 8.290 nan 0.000 0.520 230 A N -0.690 122.184 122.820 0.090 0.000 2.311 230 A HA 0.826 5.146 4.320 0.000 0.000 0.334 230 A C -0.037 177.598 177.584 0.085 0.000 1.139 230 A CA -0.479 51.568 52.037 0.016 0.000 0.830 230 A CB 0.965 19.904 19.000 -0.103 0.000 1.234 230 A HN 0.367 nan 8.150 nan 0.000 0.483 231 E N 0.275 120.424 120.200 -0.086 0.000 2.146 231 E HA 0.456 4.806 4.350 0.000 0.000 0.282 231 E C -1.729 174.780 176.600 -0.152 0.000 0.989 231 E CA 0.188 56.587 56.400 -0.001 0.000 0.799 231 E CB 1.032 30.581 29.700 -0.251 0.000 1.088 231 E HN 0.418 nan 8.360 nan 0.000 0.397 232 F N 2.395 122.416 119.950 0.118 0.000 2.375 232 F HA 0.259 4.786 4.527 -0.000 0.000 0.361 232 F C -0.240 175.617 175.800 0.094 0.000 1.117 232 F CA -0.939 57.106 58.000 0.076 0.000 1.037 232 F CB 1.006 40.053 39.000 0.079 0.000 1.192 232 F HN 0.155 nan 8.300 nan 0.000 0.452 233 V N 4.552 124.532 119.914 0.111 0.000 2.432 233 V HA 0.375 4.495 4.120 0.000 0.000 0.275 233 V C -0.253 175.884 176.094 0.072 0.000 1.043 233 V CA -0.668 61.675 62.300 0.072 0.000 0.925 233 V CB 1.678 33.476 31.823 -0.042 0.000 0.985 233 V HN 0.497 nan 8.190 nan 0.000 0.466 234 V N 5.448 125.406 119.914 0.073 0.000 2.467 234 V HA 0.437 4.557 4.120 0.000 0.000 0.260 234 V C -0.001 176.110 176.094 0.028 0.000 0.963 234 V CA -0.275 62.056 62.300 0.052 0.000 0.856 234 V CB 1.042 32.906 31.823 0.069 0.000 1.087 234 V HN 1.045 nan 8.190 nan 0.000 0.467 235 D N 2.587 122.985 120.400 -0.003 0.000 2.563 235 D HA 0.240 4.880 4.640 0.000 0.000 0.237 235 D C 1.272 177.555 176.300 -0.030 0.000 1.282 235 D CA 0.386 54.365 54.000 -0.035 0.000 0.816 235 D CB 0.523 41.264 40.800 -0.098 0.000 1.066 235 D HN 0.959 nan 8.370 nan 0.000 0.501 236 G N 0.289 109.085 108.800 -0.008 0.000 2.187 236 G HA2 -0.137 3.823 3.960 0.000 0.000 0.261 236 G HA3 -0.137 3.823 3.960 0.000 0.000 0.261 236 G C 1.213 176.108 174.900 -0.008 0.000 1.000 236 G CA 0.673 45.772 45.100 -0.000 0.000 0.718 236 G HN 1.476 nan 8.290 nan 0.000 0.519 237 G N -2.838 105.947 108.800 -0.024 0.000 2.176 237 G HA2 -0.150 3.810 3.960 0.000 0.000 0.232 237 G HA3 -0.150 3.810 3.960 0.000 0.000 0.232 237 G C 1.264 176.141 174.900 -0.038 0.000 0.986 237 G CA 1.368 46.453 45.100 -0.025 0.000 0.643 237 G HN 1.399 nan 8.290 nan 0.000 0.522 238 T N 0.764 115.277 114.554 -0.067 0.000 2.607 238 T HA -0.155 4.195 4.350 0.000 0.000 0.267 238 T C 2.672 177.314 174.700 -0.096 0.000 1.049 238 T CA 3.188 65.231 62.100 -0.096 0.000 1.162 238 T CB -0.590 68.135 68.868 -0.238 0.000 0.863 238 T HN 1.309 nan 8.240 nan 0.000 0.424 239 V N 0.129 119.973 119.914 -0.118 0.000 3.444 239 V HA 0.360 4.480 4.120 0.000 0.000 0.271 239 V C 2.238 178.289 176.094 -0.071 0.000 1.188 239 V CA 0.942 63.182 62.300 -0.098 0.000 1.168 239 V CB -1.334 30.418 31.823 -0.117 0.000 0.810 239 V HN 0.431 nan 8.190 nan 0.000 0.500 240 A N 0.464 123.250 122.820 -0.057 0.000 2.123 240 A HA 0.566 4.887 4.320 0.000 0.000 0.214 240 A C 1.386 178.955 177.584 -0.025 0.000 1.152 240 A CA 0.854 52.866 52.037 -0.041 0.000 0.728 240 A CB -0.531 18.449 19.000 -0.033 0.000 0.814 240 A HN 0.815 nan 8.150 nan 0.000 0.464 241 G N -1.228 107.559 108.800 -0.023 0.000 2.511 241 G HA2 0.551 4.511 3.960 0.000 0.000 0.318 241 G HA3 0.551 4.511 3.960 0.000 0.000 0.318 241 G C -0.650 174.218 174.900 -0.052 0.000 1.210 241 G CA -0.797 44.298 45.100 -0.008 0.000 0.969 241 G HN 0.173 nan 8.290 nan 0.000 0.484 242 L N 0.722 121.883 121.223 -0.104 0.000 2.375 242 L HA 0.521 4.862 4.340 0.000 0.000 0.271 242 L C 1.012 177.641 176.870 -0.402 0.000 1.107 242 L CA -0.805 53.890 54.840 -0.241 0.000 0.806 242 L CB 1.554 43.440 42.059 -0.289 0.000 1.146 242 L HN 0.582 nan 8.230 nan 0.000 0.447 243 A N 2.990 125.645 122.820 -0.274 0.000 2.438 243 A HA 0.259 4.579 4.320 0.000 0.000 0.280 243 A C -0.293 177.130 177.584 -0.267 0.000 1.160 243 A CA -0.148 51.777 52.037 -0.186 0.000 0.821 243 A CB -0.514 18.447 19.000 -0.064 0.000 1.101 243 A HN 0.652 nan 8.150 nan 0.000 0.515 244 H N 1.765 120.852 119.070 0.027 0.000 2.693 244 H HA 0.458 5.014 4.556 0.000 0.000 0.348 244 H C -0.219 175.122 175.328 0.022 0.000 1.222 244 H CA -0.778 55.282 56.048 0.022 0.000 1.270 244 H CB 1.379 31.152 29.762 0.018 0.000 1.798 244 H HN 0.692 nan 8.280 nan 0.000 0.592 245 N N 0.000 118.802 118.700 0.169 0.000 1.763 245 N HA 0.000 4.740 4.740 0.000 0.000 0.220 245 N CA 0.000 53.105 53.050 0.091 0.000 0.885 245 N CB 0.000 38.526 38.487 0.065 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667