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 3coz_1_B DATA FIRST_RESID 2 DATA SEQUENCE AIPAFHPGEL NVYSAPGDVA DVSRALRLTG RRVMLVPTMG ALHEGHLALV DATA SEQUENCE RAAKRVPGSV VVVSIFVNPM QXXXXXXXXX YPRTPDDDLA QLRAEGVEIA DATA SEQUENCE FTPTTAAMYP DGLRTTVQPG PLAAELEGGP RPTHFAGVLT VVLKLLQIVR DATA SEQUENCE PDRVFFGEKD YQQLVLIRQL VADFNLDVAV VGVPTVREAD GLAMSSRNRY DATA SEQUENCE LDPAQRAAAV ALSAALTAAA HAATAGAQAA LDAARAVLDA APGVAVDYLE DATA SEQUENCE LRDIGLGPMP LNGSGRLLVA ARLGTTRLLD NIAIEIG 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 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.571 177.584 -0.021 0.000 1.274 2 A CA 0.000 52.029 52.037 -0.013 0.000 0.836 2 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 3 I N 2.826 123.383 120.570 -0.023 0.000 2.385 3 I HA 0.428 4.589 4.170 -0.015 0.000 0.294 3 I C -1.734 174.375 176.117 -0.015 0.000 0.988 3 I CA -1.805 59.472 61.300 -0.038 0.000 1.265 3 I CB 1.461 39.431 38.000 -0.050 0.000 1.388 3 I HN 0.511 nan 8.210 nan 0.000 0.480 4 P HA 0.095 nan 4.420 nan 0.000 0.269 4 P C -0.681 176.668 177.300 0.081 0.000 1.217 4 P CA -0.444 62.685 63.100 0.048 0.000 0.783 4 P CB 0.372 32.111 31.700 0.066 0.000 0.898 5 A N 1.950 124.823 122.820 0.087 0.000 2.546 5 A HA 0.246 4.557 4.320 -0.015 0.000 0.243 5 A C -0.509 177.092 177.584 0.029 0.000 1.063 5 A CA 0.357 52.386 52.037 -0.014 0.000 0.757 5 A CB -0.954 17.990 19.000 -0.093 0.000 0.991 5 A HN 0.499 nan 8.150 nan 0.000 0.503 6 F N 4.277 124.095 119.950 -0.218 0.000 2.539 6 F HA 0.424 4.942 4.527 -0.014 0.000 0.328 6 F C -0.530 175.120 175.800 -0.250 0.000 1.148 6 F CA -0.646 57.262 58.000 -0.154 0.000 0.940 6 F CB 1.366 40.361 39.000 -0.009 0.000 1.194 6 F HN 0.633 nan 8.300 nan 0.000 0.438 7 H N 6.444 125.122 119.070 -0.655 0.000 2.641 7 H HA 0.309 4.857 4.556 -0.014 0.000 0.295 7 H C -2.510 172.324 175.328 -0.824 0.000 1.070 7 H CA -2.176 53.553 56.048 -0.531 0.000 1.257 7 H CB 0.789 30.376 29.762 -0.292 0.000 1.393 7 H HN 0.358 nan 8.280 nan 0.000 0.464 8 P HA 0.001 nan 4.420 nan 0.000 0.267 8 P C 1.139 178.359 177.300 -0.134 0.000 1.200 8 P CA 0.854 63.799 63.100 -0.259 0.000 0.772 8 P CB 0.625 32.350 31.700 0.043 0.000 0.855 9 G N 0.813 109.579 108.800 -0.056 0.000 2.168 9 G HA2 -0.263 3.688 3.960 -0.015 0.000 0.263 9 G HA3 -0.263 3.688 3.960 -0.015 0.000 0.263 9 G C -0.006 174.864 174.900 -0.050 0.000 0.977 9 G CA 0.086 45.170 45.100 -0.026 0.000 0.659 9 G HN 0.580 nan 8.290 nan 0.000 0.533 10 E N -1.140 119.001 120.200 -0.097 0.000 2.263 10 E HA 0.618 4.958 4.350 -0.015 0.000 0.264 10 E C -0.460 176.103 176.600 -0.062 0.000 0.923 10 E CA -1.227 55.125 56.400 -0.080 0.000 0.802 10 E CB 1.875 31.520 29.700 -0.091 0.000 1.228 10 E HN 0.144 nan 8.360 nan 0.000 0.417 11 L N 2.746 123.948 121.223 -0.035 0.000 2.369 11 L HA 0.164 4.495 4.340 -0.015 0.000 0.279 11 L C -0.820 176.025 176.870 -0.041 0.000 1.108 11 L CA 0.176 55.008 54.840 -0.014 0.000 0.852 11 L CB -0.022 42.032 42.059 -0.008 0.000 1.169 11 L HN 0.350 nan 8.230 nan 0.000 0.452 12 N N 4.792 123.475 118.700 -0.030 0.000 2.425 12 N HA 0.325 5.056 4.740 -0.015 0.000 0.268 12 N C -1.233 174.117 175.510 -0.267 0.000 0.991 12 N CA -0.483 52.474 53.050 -0.155 0.000 0.931 12 N CB 2.182 40.648 38.487 -0.035 0.000 1.130 12 N HN 0.320 nan 8.380 nan 0.000 0.493 13 V N 3.530 123.212 119.914 -0.387 0.000 2.370 13 V HA 0.378 4.489 4.120 -0.015 0.000 0.283 13 V C -0.950 174.883 176.094 -0.435 0.000 1.023 13 V CA -0.591 61.557 62.300 -0.253 0.000 0.857 13 V CB 0.111 31.873 31.823 -0.102 0.000 0.985 13 V HN 0.491 nan 8.190 nan 0.000 0.443 14 Y N 1.927 122.321 120.300 0.157 0.000 2.409 14 Y HA 0.436 4.979 4.550 -0.013 0.000 0.343 14 Y C 1.130 177.189 175.900 0.266 0.000 0.973 14 Y CA -0.595 57.611 58.100 0.177 0.000 1.064 14 Y CB 2.384 40.931 38.460 0.145 0.000 1.207 14 Y HN 0.510 nan 8.280 nan 0.000 0.452 15 S N 1.079 116.975 115.700 0.327 0.000 2.497 15 S HA 0.288 4.749 4.470 -0.015 0.000 0.218 15 S C 0.614 175.397 174.600 0.305 0.000 1.023 15 S CA 0.056 58.397 58.200 0.235 0.000 0.913 15 S CB 0.299 63.567 63.200 0.115 0.000 0.800 15 S HN 0.665 nan 8.310 nan 0.000 0.505 16 A N 2.454 125.456 122.820 0.304 0.000 2.276 16 A HA 0.571 4.882 4.320 -0.015 0.000 0.300 16 A C -1.780 175.927 177.584 0.206 0.000 1.235 16 A CA -1.547 50.620 52.037 0.217 0.000 0.867 16 A CB 0.425 19.498 19.000 0.121 0.000 1.137 16 A HN 0.041 nan 8.150 nan 0.000 0.527 17 P HA -0.188 nan 4.420 nan 0.000 0.216 17 P C 1.756 178.955 177.300 -0.168 0.000 1.154 17 P CA 2.160 65.240 63.100 -0.033 0.000 0.865 17 P CB 0.218 31.943 31.700 0.041 0.000 0.789 18 G N -0.589 108.159 108.800 -0.088 0.000 2.422 18 G HA2 -0.248 3.703 3.960 -0.015 0.000 0.218 18 G HA3 -0.248 3.703 3.960 -0.015 0.000 0.218 18 G C 1.206 176.015 174.900 -0.152 0.000 1.146 18 G CA 0.928 45.962 45.100 -0.110 0.000 0.769 18 G HN 0.181 nan 8.290 nan 0.000 0.547 19 D N -0.108 120.215 120.400 -0.129 0.000 2.084 19 D HA -0.112 4.519 4.640 -0.015 0.000 0.194 19 D C 2.575 178.604 176.300 -0.452 0.000 0.990 19 D CA 1.022 54.904 54.000 -0.197 0.000 0.826 19 D CB -0.716 40.069 40.800 -0.026 0.000 0.971 19 D HN 0.117 nan 8.370 nan 0.000 0.453 20 V N 0.495 120.120 119.914 -0.481 0.000 2.515 20 V HA -0.162 3.949 4.120 -0.015 0.000 0.250 20 V C 2.077 177.884 176.094 -0.477 0.000 1.058 20 V CA 1.964 63.896 62.300 -0.613 0.000 1.064 20 V CB -0.457 30.972 31.823 -0.656 0.000 0.675 20 V HN 0.194 nan 8.190 nan 0.000 0.461 21 A N -0.270 122.313 122.820 -0.394 0.000 1.877 21 A HA -0.238 4.072 4.320 -0.015 0.000 0.216 21 A C 1.978 179.415 177.584 -0.244 0.000 1.186 21 A CA 2.068 53.934 52.037 -0.285 0.000 0.620 21 A CB -0.772 18.093 19.000 -0.224 0.000 0.822 21 A HN 0.604 nan 8.150 nan 0.000 0.443 22 D N -0.303 119.954 120.400 -0.239 0.000 2.097 22 D HA -0.103 4.528 4.640 -0.015 0.000 0.195 22 D C 2.109 178.270 176.300 -0.232 0.000 0.989 22 D CA 1.528 55.409 54.000 -0.199 0.000 0.827 22 D CB -0.493 40.206 40.800 -0.168 0.000 0.966 22 D HN 0.218 nan 8.370 nan 0.000 0.456 23 V N 0.680 120.396 119.914 -0.329 0.000 2.358 23 V HA -0.202 3.908 4.120 -0.015 0.000 0.246 23 V C 2.603 178.492 176.094 -0.341 0.000 1.047 23 V CA 1.820 63.903 62.300 -0.363 0.000 1.035 23 V CB -0.554 30.949 31.823 -0.533 0.000 0.658 23 V HN 0.196 nan 8.190 nan 0.000 0.452 24 S N -0.231 115.280 115.700 -0.316 0.000 2.368 24 S HA -0.268 4.193 4.470 -0.015 0.000 0.225 24 S C 2.235 176.715 174.600 -0.200 0.000 1.030 24 S CA 1.991 60.040 58.200 -0.251 0.000 0.999 24 S CB -0.333 62.735 63.200 -0.220 0.000 0.844 24 S HN 0.544 nan 8.310 nan 0.000 0.459 25 R N 0.496 120.888 120.500 -0.180 0.000 2.083 25 R HA -0.068 4.263 4.340 -0.015 0.000 0.237 25 R C 2.452 178.673 176.300 -0.131 0.000 1.137 25 R CA 1.515 57.532 56.100 -0.137 0.000 0.951 25 R CB -0.813 29.412 30.300 -0.124 0.000 0.851 25 R HN 0.479 nan 8.270 nan 0.000 0.434 26 A N 1.073 123.804 122.820 -0.149 0.000 1.883 26 A HA -0.160 4.151 4.320 -0.015 0.000 0.217 26 A C 2.236 179.734 177.584 -0.142 0.000 1.186 26 A CA 1.409 53.368 52.037 -0.131 0.000 0.624 26 A CB -0.609 18.312 19.000 -0.131 0.000 0.822 26 A HN 0.369 nan 8.150 nan 0.000 0.444 27 L N -1.185 119.914 121.223 -0.208 0.000 2.046 27 L HA -0.160 4.170 4.340 -0.015 0.000 0.208 27 L C 2.746 179.535 176.870 -0.135 0.000 1.077 27 L CA 1.690 56.400 54.840 -0.217 0.000 0.747 27 L CB -0.416 41.435 42.059 -0.346 0.000 0.896 27 L HN 0.488 nan 8.230 nan 0.000 0.432 28 R N 0.517 120.943 120.500 -0.123 0.000 2.200 28 R HA -0.147 4.184 4.340 -0.015 0.000 0.234 28 R C 1.953 178.215 176.300 -0.064 0.000 1.127 28 R CA 1.139 57.189 56.100 -0.084 0.000 0.989 28 R CB -0.077 30.173 30.300 -0.083 0.000 0.869 28 R HN 0.373 nan 8.270 nan 0.000 0.459 29 L N -0.329 120.853 121.223 -0.068 0.000 2.416 29 L HA 0.057 4.388 4.340 -0.015 0.000 0.216 29 L C 1.602 178.448 176.870 -0.040 0.000 1.098 29 L CA 0.999 55.809 54.840 -0.050 0.000 0.840 29 L CB 0.183 42.211 42.059 -0.051 0.000 0.981 29 L HN 0.286 nan 8.230 nan 0.000 0.462 30 T N -3.304 111.223 114.554 -0.046 0.000 3.206 30 T HA 0.297 4.638 4.350 -0.015 0.000 0.253 30 T C 1.230 175.917 174.700 -0.021 0.000 1.042 30 T CA 0.284 62.367 62.100 -0.029 0.000 0.931 30 T CB 0.300 69.151 68.868 -0.028 0.000 1.029 30 T HN 0.387 nan 8.240 nan 0.000 0.564 31 G N 1.925 110.711 108.800 -0.024 0.000 2.182 31 G HA2 -0.206 3.745 3.960 -0.015 0.000 0.248 31 G HA3 -0.206 3.745 3.960 -0.015 0.000 0.248 31 G C -0.052 174.840 174.900 -0.014 0.000 1.042 31 G CA -0.580 44.511 45.100 -0.015 0.000 0.775 31 G HN 0.587 nan 8.290 nan 0.000 0.501 32 R N -0.507 119.976 120.500 -0.029 0.000 2.598 32 R HA 0.617 4.948 4.340 -0.015 0.000 0.279 32 R C 0.122 176.408 176.300 -0.024 0.000 0.984 32 R CA -0.900 55.185 56.100 -0.026 0.000 0.999 32 R CB 0.778 31.046 30.300 -0.053 0.000 1.114 32 R HN 0.136 nan 8.270 nan 0.000 0.493 33 R N 1.266 121.762 120.500 -0.006 0.000 2.265 33 R HA 0.304 4.634 4.340 -0.015 0.000 0.328 33 R C -0.614 175.693 176.300 0.011 0.000 0.969 33 R CA -0.828 55.275 56.100 0.006 0.000 0.832 33 R CB 1.262 31.577 30.300 0.025 0.000 1.139 33 R HN 0.267 nan 8.270 nan 0.000 0.457 34 V N 5.569 125.482 119.914 -0.001 0.000 2.427 34 V HA 0.220 4.331 4.120 -0.015 0.000 0.268 34 V C 0.560 176.685 176.094 0.052 0.000 1.046 34 V CA -0.022 62.278 62.300 -0.001 0.000 0.970 34 V CB 0.896 32.695 31.823 -0.040 0.000 1.001 34 V HN 0.502 nan 8.190 nan 0.000 0.476 35 M N 6.186 125.836 119.600 0.083 0.000 2.268 35 M HA 0.513 4.984 4.480 -0.015 0.000 0.344 35 M C -0.822 175.564 176.300 0.144 0.000 1.106 35 M CA -0.812 54.600 55.300 0.187 0.000 1.010 35 M CB 1.523 34.236 32.600 0.187 0.000 1.649 35 M HN 0.488 nan 8.290 nan 0.000 0.443 36 L N 4.136 125.475 121.223 0.194 0.000 2.313 36 L HA 0.640 4.971 4.340 -0.015 0.000 0.283 36 L C -1.206 175.738 176.870 0.123 0.000 1.013 36 L CA -0.385 54.526 54.840 0.118 0.000 0.816 36 L CB 1.578 43.682 42.059 0.074 0.000 1.236 36 L HN 0.465 nan 8.230 nan 0.000 0.419 37 V N 7.138 127.080 119.914 0.048 0.000 2.289 37 V HA 0.415 4.525 4.120 -0.015 0.000 0.272 37 V C -2.246 173.828 176.094 -0.034 0.000 1.026 37 V CA -1.346 60.946 62.300 -0.014 0.000 0.807 37 V CB 1.159 32.961 31.823 -0.035 0.000 1.044 37 V HN 0.707 nan 8.190 nan 0.000 0.443 38 P HA 0.358 nan 4.420 nan 0.000 0.276 38 P C -0.119 177.195 177.300 0.023 0.000 1.243 38 P CA 0.280 63.378 63.100 -0.003 0.000 0.768 38 P CB 0.881 32.594 31.700 0.022 0.000 0.856 39 T N -0.353 114.225 114.554 0.040 0.000 2.841 39 T HA 0.525 4.865 4.350 -0.015 0.000 0.296 39 T C 0.286 174.992 174.700 0.010 0.000 1.166 39 T CA -0.835 61.258 62.100 -0.011 0.000 1.007 39 T CB 1.083 69.854 68.868 -0.162 0.000 1.253 39 T HN 0.140 nan 8.240 nan 0.000 0.511 40 M N 1.492 121.074 119.600 -0.030 0.000 2.560 40 M HA 0.382 4.853 4.480 -0.015 0.000 0.297 40 M C 1.180 177.443 176.300 -0.062 0.000 1.201 40 M CA 0.164 55.464 55.300 -0.000 0.000 0.973 40 M CB -0.231 32.416 32.600 0.078 0.000 1.401 40 M HN 1.237 nan 8.290 nan 0.000 0.497 41 G N 1.213 109.921 108.800 -0.154 0.000 2.698 41 G HA2 -0.077 3.874 3.960 -0.015 0.000 0.233 41 G HA3 -0.077 3.874 3.960 -0.015 0.000 0.233 41 G C 0.184 174.958 174.900 -0.210 0.000 1.352 41 G CA -0.216 44.787 45.100 -0.161 0.000 0.879 41 G HN 1.126 nan 8.290 nan 0.000 0.567 42 A N -2.067 120.676 122.820 -0.128 0.000 2.667 42 A HA -0.025 4.286 4.320 -0.015 0.000 0.298 42 A C 0.700 178.227 177.584 -0.095 0.000 1.483 42 A CA 1.733 53.718 52.037 -0.086 0.000 0.738 42 A CB -2.067 16.887 19.000 -0.076 0.000 1.067 42 A HN 1.881 nan 8.150 nan 0.000 0.451 43 L N 1.070 122.220 121.223 -0.122 0.000 2.416 43 L HA 0.572 4.903 4.340 -0.015 0.000 0.272 43 L C 0.899 177.844 176.870 0.126 0.000 1.161 43 L CA -0.001 54.793 54.840 -0.078 0.000 0.845 43 L CB 0.343 42.351 42.059 -0.086 0.000 1.119 43 L HN 0.806 nan 8.230 nan 0.000 0.464 44 H N -0.521 118.784 119.070 0.393 0.000 2.927 44 H HA 0.377 4.924 4.556 -0.015 0.000 0.316 44 H C 0.239 175.610 175.328 0.072 0.000 1.403 44 H CA -0.991 55.137 56.048 0.134 0.000 1.288 44 H CB 0.473 30.264 29.762 0.049 0.000 1.944 44 H HN 0.311 nan 8.280 nan 0.000 0.629 45 E N 0.360 120.729 120.200 0.282 0.000 2.209 45 E HA -0.120 4.221 4.350 -0.015 0.000 0.196 45 E C 2.082 178.776 176.600 0.157 0.000 0.993 45 E CA 1.357 57.850 56.400 0.155 0.000 0.819 45 E CB -0.711 29.035 29.700 0.076 0.000 0.745 45 E HN 0.868 nan 8.360 nan 0.000 0.477 46 G N 0.371 109.355 108.800 0.307 0.000 2.418 46 G HA2 -0.266 3.685 3.960 -0.015 0.000 0.217 46 G HA3 -0.266 3.685 3.960 -0.015 0.000 0.217 46 G C 1.225 176.102 174.900 -0.039 0.000 1.158 46 G CA 1.106 46.276 45.100 0.115 0.000 0.771 46 G HN 0.389 nan 8.290 nan 0.000 0.545 47 H N 0.257 119.324 119.070 -0.005 0.000 2.357 47 H HA 0.116 4.663 4.556 -0.015 0.000 0.301 47 H C 2.549 177.860 175.328 -0.028 0.000 1.082 47 H CA 0.939 56.947 56.048 -0.067 0.000 1.342 47 H CB -0.148 29.511 29.762 -0.171 0.000 1.389 47 H HN 0.235 nan 8.280 nan 0.000 0.511 48 L N 0.284 121.567 121.223 0.099 0.000 2.191 48 L HA -0.108 4.223 4.340 -0.015 0.000 0.212 48 L C 2.695 179.577 176.870 0.021 0.000 1.103 48 L CA 0.607 55.476 54.840 0.049 0.000 0.769 48 L CB -0.547 41.539 42.059 0.046 0.000 0.908 48 L HN 0.364 nan 8.230 nan 0.000 0.438 49 A N 0.592 123.432 122.820 0.034 0.000 1.933 49 A HA -0.141 4.170 4.320 -0.015 0.000 0.218 49 A C 2.277 179.862 177.584 0.001 0.000 1.175 49 A CA 1.242 53.294 52.037 0.023 0.000 0.628 49 A CB -0.481 18.546 19.000 0.044 0.000 0.814 49 A HN 0.345 nan 8.150 nan 0.000 0.444 50 L N -0.552 120.678 121.223 0.010 0.000 2.017 50 L HA -0.156 4.175 4.340 -0.015 0.000 0.208 50 L C 2.562 179.309 176.870 -0.204 0.000 1.073 50 L CA 1.363 56.182 54.840 -0.034 0.000 0.745 50 L CB -1.121 40.957 42.059 0.032 0.000 0.894 50 L HN 0.246 nan 8.230 nan 0.000 0.432 51 V N 0.265 120.103 119.914 -0.127 0.000 2.287 51 V HA -0.305 3.805 4.120 -0.015 0.000 0.248 51 V C 2.689 178.674 176.094 -0.183 0.000 1.053 51 V CA 1.885 64.092 62.300 -0.155 0.000 1.027 51 V CB -0.656 31.127 31.823 -0.067 0.000 0.646 51 V HN 0.434 nan 8.190 nan 0.000 0.447 52 R N -0.065 120.365 120.500 -0.116 0.000 2.092 52 R HA -0.072 4.259 4.340 -0.015 0.000 0.231 52 R C 2.444 178.671 176.300 -0.123 0.000 1.119 52 R CA 1.341 57.387 56.100 -0.090 0.000 0.970 52 R CB -0.623 29.654 30.300 -0.039 0.000 0.864 52 R HN 0.544 nan 8.270 nan 0.000 0.440 53 A N 1.384 124.108 122.820 -0.160 0.000 1.883 53 A HA -0.174 4.137 4.320 -0.015 0.000 0.217 53 A C 2.388 179.746 177.584 -0.377 0.000 1.186 53 A CA 1.864 53.802 52.037 -0.165 0.000 0.624 53 A CB -0.789 18.181 19.000 -0.050 0.000 0.822 53 A HN 0.404 nan 8.150 nan 0.000 0.444 54 A N -0.572 121.751 122.820 -0.827 0.000 1.902 54 A HA -0.156 4.155 4.320 -0.015 0.000 0.217 54 A C 2.129 179.553 177.584 -0.268 0.000 1.181 54 A CA 1.797 53.331 52.037 -0.838 0.000 0.623 54 A CB -0.451 18.024 19.000 -0.876 0.000 0.818 54 A HN 0.519 nan 8.150 nan 0.000 0.443 55 K N -0.336 119.946 120.400 -0.196 0.000 2.063 55 K HA -0.192 4.119 4.320 -0.015 0.000 0.208 55 K C 2.118 178.694 176.600 -0.041 0.000 1.048 55 K CA 1.641 57.877 56.287 -0.084 0.000 0.928 55 K CB -0.209 32.253 32.500 -0.064 0.000 0.713 55 K HN 0.700 nan 8.250 nan 0.000 0.442 56 R N 0.696 121.173 120.500 -0.039 0.000 2.339 56 R HA 0.029 4.360 4.340 -0.015 0.000 0.199 56 R C 0.102 176.416 176.300 0.024 0.000 1.018 56 R CA 0.183 56.282 56.100 -0.001 0.000 1.036 56 R CB -0.296 30.008 30.300 0.006 0.000 0.899 56 R HN -0.150 nan 8.270 nan 0.000 0.473 57 V N 3.973 123.908 119.914 0.035 0.000 2.479 57 V HA 0.122 4.233 4.120 -0.015 0.000 0.281 57 V C -1.984 174.135 176.094 0.041 0.000 1.031 57 V CA -1.540 60.797 62.300 0.061 0.000 1.038 57 V CB 0.867 32.752 31.823 0.105 0.000 0.981 57 V HN 0.161 nan 8.190 nan 0.000 0.478 58 P HA 0.187 nan 4.420 nan 0.000 0.264 58 P C 0.953 178.270 177.300 0.028 0.000 1.193 58 P CA 1.341 64.458 63.100 0.029 0.000 0.763 58 P CB 0.527 32.242 31.700 0.026 0.000 0.810 59 G N 2.082 110.897 108.800 0.025 0.000 2.179 59 G HA2 -0.252 3.699 3.960 -0.015 0.000 0.260 59 G HA3 -0.252 3.699 3.960 -0.015 0.000 0.260 59 G C 0.326 175.240 174.900 0.024 0.000 0.977 59 G CA 0.216 45.330 45.100 0.023 0.000 0.641 59 G HN 0.772 nan 8.290 nan 0.000 0.533 60 S N -0.891 114.827 115.700 0.028 0.000 2.560 60 S HA 0.547 5.008 4.470 -0.015 0.000 0.284 60 S C 0.246 174.863 174.600 0.028 0.000 1.327 60 S CA 0.088 58.306 58.200 0.029 0.000 1.055 60 S CB 2.400 65.615 63.200 0.025 0.000 0.868 60 S HN 1.598 nan 8.310 nan 0.000 0.506 61 V N 4.043 123.969 119.914 0.020 0.000 2.448 61 V HA 0.536 4.647 4.120 -0.015 0.000 0.295 61 V C -0.631 175.480 176.094 0.028 0.000 1.025 61 V CA -0.764 61.555 62.300 0.031 0.000 0.859 61 V CB 1.699 33.517 31.823 -0.008 0.000 0.988 61 V HN 0.900 nan 8.190 nan 0.000 0.431 62 V N 7.438 127.377 119.914 0.042 0.000 2.432 62 V HA 0.408 4.519 4.120 -0.015 0.000 0.275 62 V C -0.031 176.096 176.094 0.054 0.000 1.043 62 V CA -0.385 61.929 62.300 0.023 0.000 0.925 62 V CB 1.499 33.313 31.823 -0.015 0.000 0.985 62 V HN 0.652 nan 8.190 nan 0.000 0.466 63 V N 6.052 125.997 119.914 0.051 0.000 2.370 63 V HA 0.393 4.504 4.120 -0.015 0.000 0.283 63 V C -0.085 176.057 176.094 0.080 0.000 1.023 63 V CA -0.529 61.818 62.300 0.079 0.000 0.857 63 V CB 1.747 33.606 31.823 0.060 0.000 0.985 63 V HN 0.609 nan 8.190 nan 0.000 0.443 64 V N 4.825 124.796 119.914 0.095 0.000 2.347 64 V HA 0.424 4.535 4.120 -0.015 0.000 0.280 64 V C 0.417 176.585 176.094 0.124 0.000 1.021 64 V CA -0.395 61.950 62.300 0.075 0.000 0.847 64 V CB 1.840 33.685 31.823 0.037 0.000 0.990 64 V HN 0.994 nan 8.190 nan 0.000 0.444 65 S N 5.856 121.635 115.700 0.132 0.000 2.585 65 S HA 0.788 5.249 4.470 -0.015 0.000 0.277 65 S C -0.606 174.038 174.600 0.074 0.000 1.241 65 S CA -0.621 57.672 58.200 0.156 0.000 1.041 65 S CB 1.326 64.658 63.200 0.219 0.000 0.987 65 S HN 0.507 nan 8.310 nan 0.000 0.512 66 I N 2.939 123.530 120.570 0.036 0.000 2.468 66 I HA 0.531 4.692 4.170 -0.015 0.000 0.284 66 I C -1.356 174.819 176.117 0.096 0.000 1.038 66 I CA -0.416 60.905 61.300 0.033 0.000 1.083 66 I CB 1.370 39.369 38.000 -0.000 0.000 1.223 66 I HN 0.717 nan 8.210 nan 0.000 0.443 67 F N 6.938 126.851 119.950 -0.061 0.000 2.623 67 F HA 0.469 4.989 4.527 -0.012 0.000 0.323 67 F C -1.466 174.345 175.800 0.018 0.000 1.158 67 F CA -0.717 57.251 58.000 -0.053 0.000 1.030 67 F CB 1.360 40.310 39.000 -0.083 0.000 1.280 67 F HN -0.003 nan 8.300 nan 0.000 0.474 68 V N 5.243 124.759 119.914 -0.663 0.000 2.368 68 V HA 0.220 4.331 4.120 -0.015 0.000 0.266 68 V C -0.006 175.502 176.094 -0.976 0.000 1.045 68 V CA -0.611 61.356 62.300 -0.555 0.000 0.899 68 V CB 0.851 32.520 31.823 -0.258 0.000 1.006 68 V HN 0.685 nan 8.190 nan 0.000 0.470 69 N N 7.825 126.177 118.700 -0.581 0.000 2.420 69 N HA 0.254 4.985 4.740 -0.015 0.000 0.262 69 N C -1.015 174.365 175.510 -0.216 0.000 1.144 69 N CA -1.636 51.229 53.050 -0.307 0.000 0.952 69 N CB 1.369 39.887 38.487 0.051 0.000 1.081 69 N HN 0.341 nan 8.380 nan 0.000 0.480 70 P HA -0.060 nan 4.420 nan 0.000 0.236 70 P C 1.131 178.341 177.300 -0.150 0.000 1.177 70 P CA 0.718 63.714 63.100 -0.175 0.000 0.773 70 P CB 0.315 31.918 31.700 -0.162 0.000 0.878 71 M N -0.377 119.142 119.600 -0.134 0.000 2.334 71 M HA -0.010 4.461 4.480 -0.015 0.000 0.266 71 M C 1.340 177.606 176.300 -0.057 0.000 1.082 71 M CA 0.802 56.037 55.300 -0.108 0.000 1.141 71 M CB 0.104 32.640 32.600 -0.106 0.000 1.380 71 M HN -0.043 nan 8.290 nan 0.000 0.440 83 P HA 0.723 nan 4.420 nan 0.000 0.281 83 P C -1.275 176.021 177.300 -0.006 0.000 1.281 83 P CA -0.732 62.384 63.100 0.026 0.000 0.811 83 P CB 1.527 33.238 31.700 0.019 0.000 1.154 84 R N -0.996 119.511 120.500 0.012 0.000 2.651 84 R HA 0.606 4.937 4.340 -0.015 0.000 0.278 84 R C -1.021 175.278 176.300 -0.002 0.000 1.010 84 R CA -0.589 55.513 56.100 0.004 0.000 0.896 84 R CB 2.066 32.381 30.300 0.024 0.000 1.211 84 R HN 0.562 nan 8.270 nan 0.000 0.456 85 T N -0.809 113.738 114.554 -0.011 0.000 3.317 85 T HA 0.226 4.567 4.350 -0.015 0.000 0.361 85 T C -2.014 172.680 174.700 -0.011 0.000 1.499 85 T CA -1.582 60.512 62.100 -0.009 0.000 1.529 85 T CB 1.056 69.917 68.868 -0.011 0.000 0.997 85 T HN 0.245 nan 8.240 nan 0.000 0.624 86 P HA -0.127 nan 4.420 nan 0.000 0.214 86 P C 0.915 178.211 177.300 -0.008 0.000 1.163 86 P CA 1.293 64.389 63.100 -0.006 0.000 0.889 86 P CB 0.273 31.973 31.700 -0.000 0.000 0.790 87 D N -0.377 120.020 120.400 -0.006 0.000 2.117 87 D HA -0.166 4.465 4.640 -0.015 0.000 0.197 87 D C 1.813 178.108 176.300 -0.008 0.000 0.987 87 D CA 1.330 55.326 54.000 -0.007 0.000 0.829 87 D CB -0.967 39.830 40.800 -0.005 0.000 0.961 87 D HN 0.230 nan 8.370 nan 0.000 0.460 88 D N 0.390 120.786 120.400 -0.008 0.000 2.117 88 D HA -0.138 4.493 4.640 -0.015 0.000 0.198 88 D C 1.370 177.665 176.300 -0.009 0.000 0.982 88 D CA 1.041 55.037 54.000 -0.007 0.000 0.828 88 D CB 0.098 40.895 40.800 -0.006 0.000 0.967 88 D HN -0.076 nan 8.370 nan 0.000 0.464 89 D N -0.020 120.371 120.400 -0.015 0.000 2.092 89 D HA -0.147 4.484 4.640 -0.015 0.000 0.193 89 D C 2.326 178.617 176.300 -0.015 0.000 0.994 89 D CA 0.758 54.744 54.000 -0.023 0.000 0.828 89 D CB -0.446 40.333 40.800 -0.036 0.000 0.963 89 D HN 0.310 nan 8.370 nan 0.000 0.450 90 L N 0.766 121.982 121.223 -0.011 0.000 2.042 90 L HA -0.198 4.133 4.340 -0.015 0.000 0.210 90 L C 2.608 179.474 176.870 -0.007 0.000 1.076 90 L CA 1.219 56.055 54.840 -0.007 0.000 0.749 90 L CB -0.543 41.511 42.059 -0.008 0.000 0.893 90 L HN -0.021 nan 8.230 nan 0.000 0.432 91 A N -0.297 122.519 122.820 -0.008 0.000 1.883 91 A HA -0.284 4.027 4.320 -0.015 0.000 0.217 91 A C 2.243 179.825 177.584 -0.003 0.000 1.186 91 A CA 1.863 53.896 52.037 -0.006 0.000 0.624 91 A CB -0.571 18.425 19.000 -0.006 0.000 0.822 91 A HN 0.505 nan 8.150 nan 0.000 0.444 92 Q N -0.605 119.194 119.800 -0.002 0.000 2.124 92 Q HA -0.111 4.219 4.340 -0.015 0.000 0.202 92 Q C 2.130 178.131 176.000 0.002 0.000 0.977 92 Q CA 1.430 57.235 55.803 0.003 0.000 0.850 92 Q CB -0.325 28.417 28.738 0.007 0.000 0.901 92 Q HN 0.701 nan 8.270 nan 0.000 0.429 93 L N -0.090 121.133 121.223 -0.000 0.000 2.056 93 L HA -0.166 4.165 4.340 -0.015 0.000 0.207 93 L C 2.611 179.483 176.870 0.004 0.000 1.078 93 L CA 0.987 55.828 54.840 0.002 0.000 0.749 93 L CB -0.389 41.673 42.059 0.006 0.000 0.901 93 L HN 0.176 nan 8.230 nan 0.000 0.433 94 R N 0.140 120.641 120.500 0.000 0.000 2.096 94 R HA -0.211 4.120 4.340 -0.015 0.000 0.240 94 R C 2.295 178.594 176.300 -0.003 0.000 1.139 94 R CA 1.719 57.817 56.100 -0.003 0.000 0.952 94 R CB -0.301 29.993 30.300 -0.009 0.000 0.854 94 R HN 0.377 nan 8.270 nan 0.000 0.436 95 A N 0.404 123.222 122.820 -0.002 0.000 2.067 95 A HA -0.094 4.217 4.320 -0.015 0.000 0.219 95 A C 1.600 179.184 177.584 -0.000 0.000 1.158 95 A CA 1.108 53.144 52.037 -0.001 0.000 0.661 95 A CB -0.104 18.896 19.000 -0.000 0.000 0.801 95 A HN 0.246 nan 8.150 nan 0.000 0.452 96 E N -1.147 119.053 120.200 0.000 0.000 2.435 96 E HA 0.123 4.464 4.350 -0.015 0.000 0.195 96 E C 1.233 177.832 176.600 -0.001 0.000 1.029 96 E CA 0.699 57.098 56.400 -0.002 0.000 0.865 96 E CB -0.176 29.521 29.700 -0.004 0.000 0.833 96 E HN 0.776 nan 8.360 nan 0.000 0.510 97 G N 1.249 110.051 108.800 0.003 0.000 2.137 97 G HA2 -0.265 3.686 3.960 -0.015 0.000 0.237 97 G HA3 -0.265 3.686 3.960 -0.015 0.000 0.237 97 G C 0.354 175.266 174.900 0.020 0.000 1.002 97 G CA 0.338 45.443 45.100 0.009 0.000 0.702 97 G HN 0.166 nan 8.290 nan 0.000 0.515 98 V N 0.114 120.041 119.914 0.021 0.000 2.637 98 V HA 0.237 4.348 4.120 -0.015 0.000 0.296 98 V C 1.432 177.567 176.094 0.067 0.000 1.046 98 V CA 0.894 63.216 62.300 0.038 0.000 1.066 98 V CB 1.467 33.307 31.823 0.028 0.000 0.968 98 V HN 0.521 nan 8.190 nan 0.000 0.483 99 E N 3.700 123.972 120.200 0.119 0.000 2.364 99 E HA 0.288 4.628 4.350 -0.015 0.000 0.196 99 E C -0.255 176.501 176.600 0.259 0.000 0.990 99 E CA 0.420 56.934 56.400 0.189 0.000 0.886 99 E CB 0.520 30.415 29.700 0.324 0.000 0.866 99 E HN 0.595 nan 8.360 nan 0.000 0.493 100 I N 0.662 121.367 120.570 0.225 0.000 2.534 100 I HA 0.403 4.564 4.170 -0.015 0.000 0.288 100 I C -1.011 175.221 176.117 0.192 0.000 1.077 100 I CA -0.943 60.516 61.300 0.265 0.000 1.051 100 I CB 2.113 40.297 38.000 0.306 0.000 1.234 100 I HN -0.153 nan 8.210 nan 0.000 0.425 101 A N 5.789 128.718 122.820 0.182 0.000 2.318 101 A HA 0.759 5.070 4.320 -0.015 0.000 0.324 101 A C -1.344 176.411 177.584 0.286 0.000 1.170 101 A CA -0.349 51.791 52.037 0.172 0.000 0.810 101 A CB 1.026 20.080 19.000 0.090 0.000 1.198 101 A HN 0.543 nan 8.150 nan 0.000 0.484 102 F N 3.393 123.404 119.950 0.101 0.000 2.402 102 F HA 0.572 5.090 4.527 -0.015 0.000 0.355 102 F C 0.397 176.248 175.800 0.085 0.000 1.123 102 F CA -0.712 57.353 58.000 0.107 0.000 1.021 102 F CB 1.849 40.895 39.000 0.078 0.000 1.160 102 F HN 0.464 nan 8.300 nan 0.000 0.451 103 T N 5.389 119.838 114.554 -0.175 0.000 3.504 103 T HA 0.442 4.782 4.350 -0.015 0.000 0.286 103 T C -2.971 171.576 174.700 -0.254 0.000 1.530 103 T CA -1.635 60.350 62.100 -0.191 0.000 1.652 103 T CB 0.376 69.229 68.868 -0.025 0.000 0.895 103 T HN 0.371 nan 8.240 nan 0.000 0.674 104 P HA 0.294 nan 4.420 nan 0.000 0.276 104 P C 0.410 177.672 177.300 -0.064 0.000 1.252 104 P CA -0.101 62.780 63.100 -0.365 0.000 0.802 104 P CB 0.961 32.242 31.700 -0.697 0.000 1.035 105 T N -2.840 111.723 114.554 0.014 0.000 2.849 105 T HA 0.159 4.500 4.350 -0.015 0.000 0.284 105 T C 1.376 176.217 174.700 0.235 0.000 1.004 105 T CA -0.158 62.021 62.100 0.132 0.000 1.021 105 T CB -0.421 68.503 68.868 0.093 0.000 1.013 105 T HN 0.306 nan 8.240 nan 0.000 0.527 106 T N 1.255 116.023 114.554 0.357 0.000 2.788 106 T HA -0.034 4.307 4.350 -0.015 0.000 0.268 106 T C 2.344 177.223 174.700 0.299 0.000 1.044 106 T CA 1.382 63.760 62.100 0.462 0.000 1.139 106 T CB -0.785 68.268 68.868 0.309 0.000 0.867 106 T HN 0.804 nan 8.240 nan 0.000 0.454 107 A N 1.190 124.117 122.820 0.178 0.000 1.969 107 A HA 0.258 4.569 4.320 -0.015 0.000 0.218 107 A C 2.588 180.221 177.584 0.082 0.000 1.169 107 A CA 1.587 53.701 52.037 0.128 0.000 0.635 107 A CB -0.869 18.185 19.000 0.088 0.000 0.810 107 A HN 0.499 nan 8.150 nan 0.000 0.445 108 A N -0.983 121.865 122.820 0.047 0.000 1.929 108 A HA -0.031 4.279 4.320 -0.015 0.000 0.216 108 A C 2.131 179.669 177.584 -0.077 0.000 1.176 108 A CA 1.719 53.756 52.037 -0.001 0.000 0.628 108 A CB -0.383 18.621 19.000 0.006 0.000 0.816 108 A HN 0.409 nan 8.150 nan 0.000 0.444 109 M N -1.973 117.525 119.600 -0.169 0.000 2.236 109 M HA 0.045 4.515 4.480 -0.015 0.000 0.266 109 M C 0.021 176.002 176.300 -0.532 0.000 1.070 109 M CA 1.172 56.204 55.300 -0.446 0.000 1.137 109 M CB -0.755 31.369 32.600 -0.794 0.000 1.378 109 M HN 0.458 nan 8.290 nan 0.000 0.426 110 Y N 0.022 120.331 120.300 0.015 0.000 2.480 110 Y HA 0.270 4.812 4.550 -0.013 0.000 0.356 110 Y C -1.471 174.447 175.900 0.031 0.000 0.922 110 Y CA -2.050 56.072 58.100 0.037 0.000 1.146 110 Y CB -0.233 38.271 38.460 0.073 0.000 1.185 110 Y HN 0.136 nan 8.280 nan 0.000 0.624 111 P HA -0.116 nan 4.420 nan 0.000 0.222 111 P C 0.206 177.550 177.300 0.074 0.000 1.147 111 P CA 1.503 64.646 63.100 0.071 0.000 0.790 111 P CB 0.582 32.301 31.700 0.032 0.000 0.780 112 D N -0.552 119.901 120.400 0.088 0.000 2.462 112 D HA 0.246 4.877 4.640 -0.015 0.000 0.221 112 D C 1.196 177.550 176.300 0.090 0.000 1.173 112 D CA 0.329 54.373 54.000 0.073 0.000 0.831 112 D CB 0.872 41.705 40.800 0.054 0.000 1.001 112 D HN 0.112 nan 8.370 nan 0.000 0.499 113 G N 1.363 110.238 108.800 0.125 0.000 2.645 113 G HA2 -0.283 3.668 3.960 -0.015 0.000 0.239 113 G HA3 -0.283 3.668 3.960 -0.015 0.000 0.239 113 G C -0.306 174.674 174.900 0.133 0.000 1.331 113 G CA -0.766 44.395 45.100 0.101 0.000 0.890 113 G HN 0.264 nan 8.290 nan 0.000 0.572 114 L N 1.325 122.574 121.223 0.043 0.000 2.342 114 L HA 0.495 4.826 4.340 -0.015 0.000 0.285 114 L C 1.444 178.351 176.870 0.062 0.000 1.095 114 L CA -0.044 54.826 54.840 0.050 0.000 0.843 114 L CB 0.986 43.023 42.059 -0.035 0.000 1.201 114 L HN 0.774 nan 8.230 nan 0.000 0.445 115 R N 1.263 121.817 120.500 0.090 0.000 2.076 115 R HA 0.292 4.623 4.340 -0.015 0.000 0.125 115 R C -0.019 176.316 176.300 0.058 0.000 1.907 115 R CA -0.275 55.862 56.100 0.061 0.000 1.623 115 R CB 0.387 30.720 30.300 0.055 0.000 1.357 115 R HN 0.465 nan 8.270 nan 0.000 0.476 116 T N 1.841 116.428 114.554 0.055 0.000 2.916 116 T HA 0.237 4.578 4.350 -0.015 0.000 0.303 116 T C -0.103 174.641 174.700 0.074 0.000 1.025 116 T CA 0.150 62.278 62.100 0.047 0.000 1.142 116 T CB 1.055 69.938 68.868 0.024 0.000 0.947 116 T HN 0.592 nan 8.240 nan 0.000 0.544 117 T N -1.339 113.260 114.554 0.075 0.000 2.841 117 T HA 0.598 4.939 4.350 -0.015 0.000 0.296 117 T C -0.529 174.240 174.700 0.115 0.000 1.166 117 T CA -0.926 61.235 62.100 0.102 0.000 1.007 117 T CB 0.933 69.857 68.868 0.093 0.000 1.253 117 T HN 0.281 nan 8.240 nan 0.000 0.511 118 V N 1.954 121.954 119.914 0.144 0.000 2.498 118 V HA 0.459 4.570 4.120 -0.015 0.000 0.279 118 V C 0.171 176.340 176.094 0.125 0.000 1.048 118 V CA -0.410 62.002 62.300 0.186 0.000 0.967 118 V CB 0.986 32.933 31.823 0.206 0.000 0.988 118 V HN 0.991 nan 8.190 nan 0.000 0.473 119 Q N 7.201 127.075 119.800 0.123 0.000 2.398 119 Q HA 0.465 4.796 4.340 -0.015 0.000 0.251 119 Q C -2.497 173.527 176.000 0.040 0.000 0.999 119 Q CA -1.301 54.548 55.803 0.076 0.000 0.874 119 Q CB 1.400 30.182 28.738 0.074 0.000 1.215 119 Q HN 0.555 nan 8.270 nan 0.000 0.470 120 P HA 0.234 nan 4.420 nan 0.000 0.272 120 P C 0.009 177.288 177.300 -0.036 0.000 1.240 120 P CA -0.345 62.733 63.100 -0.036 0.000 0.791 120 P CB 0.606 32.300 31.700 -0.010 0.000 0.978 121 G N 1.042 109.796 108.800 -0.076 0.000 2.683 121 G HA2 0.180 4.131 3.960 -0.015 0.000 0.260 121 G HA3 0.180 4.131 3.960 -0.015 0.000 0.260 121 G C -1.490 173.384 174.900 -0.043 0.000 1.238 121 G CA -0.781 44.283 45.100 -0.060 0.000 0.934 121 G HN 0.353 nan 8.290 nan 0.000 0.534 122 P HA -0.088 nan 4.420 nan 0.000 0.225 122 P C 1.922 179.205 177.300 -0.028 0.000 1.148 122 P CA 0.179 63.267 63.100 -0.021 0.000 0.779 122 P CB 0.125 31.812 31.700 -0.020 0.000 0.780 123 L N 0.450 121.637 121.223 -0.060 0.000 2.127 123 L HA -0.064 4.267 4.340 -0.015 0.000 0.211 123 L C 2.295 179.123 176.870 -0.069 0.000 1.089 123 L CA 1.754 56.544 54.840 -0.084 0.000 0.757 123 L CB -1.450 40.526 42.059 -0.137 0.000 0.899 123 L HN -0.078 nan 8.230 nan 0.000 0.434 124 A N -0.609 122.185 122.820 -0.044 0.000 2.076 124 A HA -0.059 4.252 4.320 -0.015 0.000 0.220 124 A C 2.300 180.004 177.584 0.201 0.000 1.160 124 A CA 1.492 53.595 52.037 0.110 0.000 0.653 124 A CB -0.902 18.175 19.000 0.128 0.000 0.801 124 A HN 0.570 nan 8.150 nan 0.000 0.455 125 A N -0.764 122.112 122.820 0.094 0.000 2.218 125 A HA 0.215 4.526 4.320 -0.015 0.000 0.209 125 A C 0.782 178.404 177.584 0.063 0.000 1.168 125 A CA 0.053 52.137 52.037 0.079 0.000 0.804 125 A CB 0.001 19.026 19.000 0.042 0.000 0.834 125 A HN 0.612 nan 8.150 nan 0.000 0.482 126 E N -0.885 119.344 120.200 0.048 0.000 2.250 126 E HA 0.564 4.905 4.350 -0.015 0.000 0.265 126 E C 0.307 176.904 176.600 -0.005 0.000 1.033 126 E CA -0.622 55.776 56.400 -0.004 0.000 0.888 126 E CB 1.027 30.698 29.700 -0.049 0.000 1.151 126 E HN 0.211 nan 8.360 nan 0.000 0.412 127 L N -0.070 121.067 121.223 -0.143 0.000 4.782 127 L HA -0.433 3.897 4.340 -0.015 0.000 0.053 127 L C 1.754 178.642 176.870 0.030 0.000 3.426 127 L CA 1.475 56.094 54.840 -0.369 0.000 1.357 127 L CB -1.129 40.639 42.059 -0.486 0.000 3.081 127 L HN 0.616 nan 8.230 nan 0.000 0.912 128 E N 0.552 120.879 120.200 0.212 0.000 2.265 128 E HA -0.093 4.248 4.350 -0.015 0.000 0.196 128 E C 1.873 178.571 176.600 0.162 0.000 0.996 128 E CA 1.328 57.890 56.400 0.270 0.000 0.832 128 E CB -0.332 29.564 29.700 0.325 0.000 0.756 128 E HN 0.732 nan 8.360 nan 0.000 0.491 129 G N 0.469 109.421 108.800 0.252 0.000 2.744 129 G HA2 -0.052 3.899 3.960 -0.015 0.000 0.211 129 G HA3 -0.052 3.899 3.960 -0.015 0.000 0.211 129 G C 1.435 176.394 174.900 0.098 0.000 1.143 129 G CA 0.588 45.797 45.100 0.182 0.000 0.788 129 G HN 0.343 nan 8.290 nan 0.000 0.534 130 G N 2.196 111.049 108.800 0.087 0.000 2.604 130 G HA2 -0.129 3.822 3.960 -0.015 0.000 0.216 130 G HA3 -0.129 3.822 3.960 -0.015 0.000 0.216 130 G C 0.487 175.417 174.900 0.049 0.000 1.265 130 G CA 1.257 46.396 45.100 0.065 0.000 0.804 130 G HN 0.404 nan 8.290 nan 0.000 0.579 131 P HA -0.049 nan 4.420 nan 0.000 0.216 131 P C 0.446 177.742 177.300 -0.006 0.000 1.150 131 P CA 0.960 64.070 63.100 0.017 0.000 0.837 131 P CB 0.100 31.806 31.700 0.011 0.000 0.786 132 R N 0.473 120.962 120.500 -0.018 0.000 2.664 132 R HA 0.235 4.565 4.340 -0.015 0.000 0.281 132 R C -1.803 174.499 176.300 0.004 0.000 1.383 132 R CA -1.402 54.676 56.100 -0.037 0.000 1.563 132 R CB 0.749 30.973 30.300 -0.126 0.000 1.131 132 R HN 0.168 nan 8.270 nan 0.000 0.599 133 P HA -0.093 nan 4.420 nan 0.000 0.237 133 P C 0.627 177.959 177.300 0.053 0.000 1.178 133 P CA 1.057 64.186 63.100 0.048 0.000 0.766 133 P CB 0.447 32.169 31.700 0.036 0.000 0.876 134 T N -6.128 108.446 114.554 0.035 0.000 3.044 134 T HA 0.083 4.423 4.350 -0.015 0.000 0.260 134 T C 1.550 176.255 174.700 0.009 0.000 1.019 134 T CA -0.050 62.067 62.100 0.029 0.000 0.921 134 T CB -0.911 67.964 68.868 0.012 0.000 1.053 134 T HN 0.013 nan 8.240 nan 0.000 0.533 135 H N 1.324 120.314 119.070 -0.132 0.000 2.290 135 H HA 0.004 4.551 4.556 -0.014 0.000 0.298 135 H C 1.242 176.442 175.328 -0.213 0.000 1.087 135 H CA 1.804 57.699 56.048 -0.255 0.000 1.291 135 H CB -0.555 28.912 29.762 -0.492 0.000 1.369 135 H HN 0.382 nan 8.280 nan 0.000 0.492 136 F N 0.318 120.201 119.950 -0.112 0.000 2.325 136 F HA 0.098 4.615 4.527 -0.016 0.000 0.299 136 F C 2.739 178.469 175.800 -0.117 0.000 1.090 136 F CA 0.823 58.719 58.000 -0.174 0.000 1.392 136 F CB -1.023 37.949 39.000 -0.047 0.000 1.053 136 F HN 0.361 nan 8.300 nan 0.000 0.521 137 A N 0.570 123.447 122.820 0.096 0.000 1.892 137 A HA -0.161 4.149 4.320 -0.015 0.000 0.218 137 A C 2.634 180.245 177.584 0.045 0.000 1.188 137 A CA 2.105 54.181 52.037 0.065 0.000 0.631 137 A CB -1.571 17.462 19.000 0.055 0.000 0.822 137 A HN 0.401 nan 8.150 nan 0.000 0.447 138 G N -0.682 108.112 108.800 -0.010 0.000 2.433 138 G HA2 -0.116 3.834 3.960 -0.015 0.000 0.216 138 G HA3 -0.116 3.834 3.960 -0.015 0.000 0.216 138 G C 1.539 176.456 174.900 0.029 0.000 1.186 138 G CA 1.351 46.452 45.100 0.002 0.000 0.779 138 G HN 0.350 nan 8.290 nan 0.000 0.543 139 V N 1.279 121.153 119.914 -0.067 0.000 2.255 139 V HA -0.174 3.937 4.120 -0.015 0.000 0.247 139 V C 2.934 179.078 176.094 0.084 0.000 1.051 139 V CA 1.639 63.946 62.300 0.012 0.000 1.018 139 V CB -0.592 31.221 31.823 -0.015 0.000 0.641 139 V HN 0.331 nan 8.190 nan 0.000 0.445 140 L N -0.329 120.935 121.223 0.068 0.000 2.083 140 L HA -0.174 4.157 4.340 -0.015 0.000 0.209 140 L C 2.633 179.568 176.870 0.109 0.000 1.083 140 L CA 2.010 56.886 54.840 0.059 0.000 0.752 140 L CB -1.295 40.775 42.059 0.019 0.000 0.899 140 L HN 0.401 nan 8.230 nan 0.000 0.433 141 T N -0.375 114.258 114.554 0.130 0.000 2.652 141 T HA -0.204 4.137 4.350 -0.015 0.000 0.267 141 T C 1.935 176.735 174.700 0.166 0.000 1.039 141 T CA 1.558 63.755 62.100 0.162 0.000 1.153 141 T CB -0.360 68.623 68.868 0.191 0.000 0.863 141 T HN 0.146 nan 8.240 nan 0.000 0.428 142 V N 1.137 121.174 119.914 0.204 0.000 2.427 142 V HA -0.120 3.991 4.120 -0.015 0.000 0.248 142 V C 2.473 178.667 176.094 0.166 0.000 1.051 142 V CA 1.428 63.850 62.300 0.205 0.000 1.048 142 V CB -0.418 31.606 31.823 0.336 0.000 0.666 142 V HN 0.346 nan 8.190 nan 0.000 0.456 143 V N -0.041 119.983 119.914 0.184 0.000 2.358 143 V HA -0.202 3.909 4.120 -0.015 0.000 0.246 143 V C 2.431 178.619 176.094 0.156 0.000 1.047 143 V CA 2.108 64.531 62.300 0.206 0.000 1.035 143 V CB -0.639 31.324 31.823 0.232 0.000 0.658 143 V HN 0.597 nan 8.190 nan 0.000 0.452 144 L N 0.374 121.676 121.223 0.133 0.000 2.012 144 L HA -0.202 4.129 4.340 -0.015 0.000 0.210 144 L C 2.388 179.305 176.870 0.078 0.000 1.073 144 L CA 2.048 56.961 54.840 0.123 0.000 0.748 144 L CB -0.753 41.403 42.059 0.161 0.000 0.891 144 L HN 0.217 nan 8.230 nan 0.000 0.431 145 K N -0.684 119.748 120.400 0.054 0.000 2.032 145 K HA -0.173 4.138 4.320 -0.015 0.000 0.209 145 K C 2.069 178.676 176.600 0.012 0.000 1.048 145 K CA 1.949 58.234 56.287 -0.003 0.000 0.927 145 K CB -0.413 32.041 32.500 -0.076 0.000 0.712 145 K HN 0.345 nan 8.250 nan 0.000 0.441 146 L N 0.793 122.052 121.223 0.059 0.000 2.083 146 L HA -0.182 4.149 4.340 -0.015 0.000 0.209 146 L C 2.271 179.173 176.870 0.053 0.000 1.083 146 L CA 0.949 55.842 54.840 0.089 0.000 0.752 146 L CB -0.418 41.730 42.059 0.149 0.000 0.899 146 L HN 0.179 nan 8.230 nan 0.000 0.433 147 L N -0.819 120.444 121.223 0.067 0.000 2.083 147 L HA -0.204 4.127 4.340 -0.015 0.000 0.209 147 L C 2.813 179.688 176.870 0.007 0.000 1.083 147 L CA 0.965 55.834 54.840 0.049 0.000 0.752 147 L CB -0.453 41.652 42.059 0.076 0.000 0.899 147 L HN 0.351 nan 8.230 nan 0.000 0.433 148 Q N -0.246 119.553 119.800 -0.002 0.000 2.123 148 Q HA -0.070 4.261 4.340 -0.015 0.000 0.199 148 Q C 2.291 178.252 176.000 -0.066 0.000 0.966 148 Q CA 1.347 57.132 55.803 -0.030 0.000 0.845 148 Q CB -0.101 28.620 28.738 -0.029 0.000 0.907 148 Q HN 0.546 nan 8.270 nan 0.000 0.439 149 I N -0.127 120.394 120.570 -0.082 0.000 2.163 149 I HA -0.221 3.940 4.170 -0.015 0.000 0.240 149 I C 2.183 178.182 176.117 -0.196 0.000 1.081 149 I CA 0.962 62.170 61.300 -0.154 0.000 1.353 149 I CB -0.198 37.688 38.000 -0.191 0.000 1.054 149 I HN -0.057 nan 8.210 nan 0.000 0.407 150 V N -0.545 119.270 119.914 -0.165 0.000 2.649 150 V HA -0.026 4.085 4.120 -0.015 0.000 0.248 150 V C 0.899 176.930 176.094 -0.105 0.000 1.054 150 V CA 0.431 62.636 62.300 -0.159 0.000 1.073 150 V CB -0.757 31.003 31.823 -0.105 0.000 0.699 150 V HN 0.431 nan 8.190 nan 0.000 0.463 151 R N -0.168 120.291 120.500 -0.069 0.000 3.092 151 R HA -0.145 4.186 4.340 -0.015 0.000 0.245 151 R C -2.320 173.958 176.300 -0.037 0.000 0.881 151 R CA 0.231 56.302 56.100 -0.047 0.000 0.614 151 R CB -1.635 28.629 30.300 -0.059 0.000 1.128 151 R HN 0.465 nan 8.270 nan 0.000 0.483 152 P HA 0.036 nan 4.420 nan 0.000 0.276 152 P C -0.045 177.257 177.300 0.003 0.000 1.244 152 P CA -0.295 62.805 63.100 0.000 0.000 0.801 152 P CB 0.730 32.448 31.700 0.029 0.000 1.006 153 D N 0.980 121.386 120.400 0.010 0.000 2.123 153 D HA -0.040 4.591 4.640 -0.015 0.000 0.200 153 D C 0.593 176.891 176.300 -0.002 0.000 0.976 153 D CA 1.379 55.383 54.000 0.007 0.000 0.831 153 D CB 0.394 41.203 40.800 0.014 0.000 0.974 153 D HN 0.401 nan 8.370 nan 0.000 0.469 154 R N 0.032 120.539 120.500 0.013 0.000 2.744 154 R HA 0.575 4.906 4.340 -0.015 0.000 0.279 154 R C -1.186 175.067 176.300 -0.079 0.000 0.977 154 R CA -0.616 55.432 56.100 -0.086 0.000 0.906 154 R CB 3.314 33.529 30.300 -0.141 0.000 1.197 154 R HN -0.160 nan 8.270 nan 0.000 0.463 155 V N 3.620 123.413 119.914 -0.201 0.000 2.604 155 V HA 0.580 4.691 4.120 -0.015 0.000 0.305 155 V C -1.538 174.365 176.094 -0.319 0.000 1.043 155 V CA -0.643 61.596 62.300 -0.101 0.000 0.888 155 V CB 1.474 33.335 31.823 0.064 0.000 0.995 155 V HN 0.560 nan 8.190 nan 0.000 0.429 156 F N 6.703 126.522 119.950 -0.218 0.000 2.444 156 F HA 0.720 5.238 4.527 -0.016 0.000 0.342 156 F C -0.358 175.177 175.800 -0.443 0.000 1.121 156 F CA -0.497 57.400 58.000 -0.172 0.000 0.997 156 F CB 1.581 40.521 39.000 -0.099 0.000 1.130 156 F HN 0.337 nan 8.300 nan 0.000 0.454 157 F N 0.528 120.577 119.950 0.165 0.000 2.588 157 F HA 0.676 5.193 4.527 -0.016 0.000 0.314 157 F C 0.552 176.436 175.800 0.140 0.000 1.069 157 F CA -1.252 56.832 58.000 0.140 0.000 0.931 157 F CB 1.907 40.952 39.000 0.075 0.000 1.260 157 F HN 0.521 nan 8.300 nan 0.000 0.465 158 G N 0.650 109.644 108.800 0.324 0.000 2.420 158 G HA2 0.280 4.231 3.960 -0.015 0.000 0.284 158 G HA3 0.280 4.231 3.960 -0.015 0.000 0.284 158 G C 0.271 175.311 174.900 0.234 0.000 1.177 158 G CA -0.371 44.871 45.100 0.237 0.000 0.841 158 G HN 0.837 nan 8.290 nan 0.000 0.527 159 E N 0.627 120.956 120.200 0.215 0.000 2.338 159 E HA -0.131 4.210 4.350 -0.015 0.000 0.197 159 E C 2.071 178.826 176.600 0.259 0.000 1.007 159 E CA 0.603 57.164 56.400 0.268 0.000 0.849 159 E CB 0.182 30.039 29.700 0.262 0.000 0.774 159 E HN 0.563 nan 8.360 nan 0.000 0.506 160 K N 1.581 122.099 120.400 0.197 0.000 2.059 160 K HA -0.166 4.145 4.320 -0.015 0.000 0.212 160 K C 0.311 177.036 176.600 0.208 0.000 1.050 160 K CA 1.415 57.806 56.287 0.173 0.000 0.927 160 K CB 0.123 32.711 32.500 0.146 0.000 0.714 160 K HN -0.059 nan 8.250 nan 0.000 0.447 161 D N 0.144 120.682 120.400 0.231 0.000 2.622 161 D HA 0.005 4.636 4.640 -0.015 0.000 0.262 161 D C -0.083 176.350 176.300 0.220 0.000 1.189 161 D CA -0.187 53.961 54.000 0.247 0.000 0.985 161 D CB 0.274 41.235 40.800 0.268 0.000 0.994 161 D HN 0.220 nan 8.370 nan 0.000 0.513 162 Y N 1.752 122.119 120.300 0.112 0.000 2.242 162 Y HA -0.228 4.314 4.550 -0.014 0.000 0.291 162 Y C 2.440 178.342 175.900 0.003 0.000 1.137 162 Y CA 1.794 59.929 58.100 0.059 0.000 1.181 162 Y CB 0.336 38.829 38.460 0.055 0.000 0.989 162 Y HN 0.222 nan 8.280 nan 0.000 0.527 163 Q N -0.086 119.765 119.800 0.084 0.000 2.079 163 Q HA -0.283 4.048 4.340 -0.015 0.000 0.200 163 Q C 2.396 178.199 176.000 -0.327 0.000 0.974 163 Q CA 1.731 57.469 55.803 -0.109 0.000 0.840 163 Q CB -0.210 28.523 28.738 -0.008 0.000 0.898 163 Q HN 0.678 nan 8.270 nan 0.000 0.430 164 Q N 0.113 119.846 119.800 -0.112 0.000 2.077 164 Q HA -0.238 4.093 4.340 -0.015 0.000 0.206 164 Q C 2.130 177.948 176.000 -0.304 0.000 0.989 164 Q CA 1.805 57.544 55.803 -0.107 0.000 0.853 164 Q CB -0.260 28.598 28.738 0.200 0.000 0.907 164 Q HN 0.441 nan 8.270 nan 0.000 0.418 165 L N 0.091 121.145 121.223 -0.282 0.000 2.046 165 L HA -0.139 4.192 4.340 -0.015 0.000 0.208 165 L C 2.194 178.807 176.870 -0.429 0.000 1.077 165 L CA 1.544 56.161 54.840 -0.372 0.000 0.747 165 L CB -0.645 41.249 42.059 -0.275 0.000 0.896 165 L HN 0.164 nan 8.230 nan 0.000 0.432 166 V N -0.324 119.297 119.914 -0.488 0.000 2.343 166 V HA -0.297 3.814 4.120 -0.015 0.000 0.247 166 V C 2.580 178.464 176.094 -0.349 0.000 1.051 166 V CA 2.058 64.107 62.300 -0.419 0.000 1.036 166 V CB -0.564 31.017 31.823 -0.404 0.000 0.654 166 V HN 0.455 nan 8.190 nan 0.000 0.451 167 L N -0.822 120.164 121.223 -0.396 0.000 2.156 167 L HA -0.115 4.216 4.340 -0.015 0.000 0.208 167 L C 2.397 179.069 176.870 -0.329 0.000 1.095 167 L CA 0.894 55.511 54.840 -0.372 0.000 0.770 167 L CB -0.421 41.346 42.059 -0.488 0.000 0.914 167 L HN 0.246 nan 8.230 nan 0.000 0.439 168 I N -0.021 120.322 120.570 -0.379 0.000 2.226 168 I HA -0.256 3.904 4.170 -0.015 0.000 0.245 168 I C 2.650 178.603 176.117 -0.274 0.000 1.100 168 I CA 1.485 62.559 61.300 -0.375 0.000 1.374 168 I CB -1.096 36.501 38.000 -0.670 0.000 1.057 168 I HN 0.297 nan 8.210 nan 0.000 0.413 169 R N 0.389 120.731 120.500 -0.263 0.000 2.091 169 R HA -0.193 4.138 4.340 -0.015 0.000 0.238 169 R C 2.221 178.412 176.300 -0.182 0.000 1.136 169 R CA 1.263 57.249 56.100 -0.190 0.000 0.959 169 R CB -0.331 29.861 30.300 -0.180 0.000 0.856 169 R HN 0.552 nan 8.270 nan 0.000 0.437 170 Q N 0.514 120.186 119.800 -0.213 0.000 2.050 170 Q HA -0.173 4.158 4.340 -0.015 0.000 0.202 170 Q C 2.255 178.096 176.000 -0.266 0.000 0.980 170 Q CA 1.217 56.892 55.803 -0.213 0.000 0.840 170 Q CB -0.250 28.358 28.738 -0.217 0.000 0.898 170 Q HN 0.198 nan 8.270 nan 0.000 0.424 171 L N 0.457 121.500 121.223 -0.301 0.000 1.990 171 L HA -0.220 4.110 4.340 -0.015 0.000 0.213 171 L C 2.199 178.908 176.870 -0.269 0.000 1.072 171 L CA 1.635 56.245 54.840 -0.383 0.000 0.755 171 L CB -0.578 41.328 42.059 -0.255 0.000 0.889 171 L HN -0.001 nan 8.230 nan 0.000 0.432 172 V N -0.055 119.770 119.914 -0.148 0.000 2.343 172 V HA -0.301 3.810 4.120 -0.015 0.000 0.247 172 V C 2.759 178.823 176.094 -0.051 0.000 1.051 172 V CA 1.699 63.962 62.300 -0.061 0.000 1.036 172 V CB -1.241 30.552 31.823 -0.050 0.000 0.654 172 V HN 0.662 nan 8.190 nan 0.000 0.451 173 A N 0.047 122.814 122.820 -0.088 0.000 1.858 173 A HA -0.241 4.070 4.320 -0.015 0.000 0.216 173 A C 1.981 179.535 177.584 -0.051 0.000 1.190 173 A CA 2.078 54.076 52.037 -0.065 0.000 0.617 173 A CB -0.677 18.275 19.000 -0.081 0.000 0.827 173 A HN 0.540 nan 8.150 nan 0.000 0.443 174 D N -1.048 119.280 120.400 -0.120 0.000 2.178 174 D HA -0.052 4.579 4.640 -0.015 0.000 0.202 174 D C 0.897 177.261 176.300 0.108 0.000 0.974 174 D CA 0.915 54.858 54.000 -0.095 0.000 0.841 174 D CB -0.244 40.395 40.800 -0.268 0.000 0.953 174 D HN 0.423 nan 8.370 nan 0.000 0.478 175 F N 0.107 120.042 119.950 -0.024 0.000 2.664 175 F HA 0.162 4.683 4.527 -0.010 0.000 0.303 175 F C 0.208 175.997 175.800 -0.018 0.000 1.092 175 F CA -0.751 57.237 58.000 -0.019 0.000 1.305 175 F CB -1.055 37.936 39.000 -0.016 0.000 1.054 175 F HN -0.163 nan 8.300 nan 0.000 0.565 176 N N 0.153 118.939 118.700 0.144 0.000 2.747 176 N HA -0.220 4.511 4.740 -0.015 0.000 0.249 176 N C -0.643 174.904 175.510 0.061 0.000 1.107 176 N CA 0.198 53.291 53.050 0.073 0.000 0.707 176 N CB -1.821 36.700 38.487 0.057 0.000 1.054 176 N HN 0.187 nan 8.380 nan 0.000 0.555 177 L N -0.027 121.240 121.223 0.073 0.000 2.453 177 L HA 0.132 4.463 4.340 -0.015 0.000 0.272 177 L C 0.868 177.753 176.870 0.025 0.000 1.182 177 L CA 0.085 54.958 54.840 0.055 0.000 0.858 177 L CB 0.350 42.451 42.059 0.069 0.000 1.120 177 L HN 0.112 nan 8.230 nan 0.000 0.474 178 D N 3.393 123.802 120.400 0.016 0.000 2.631 178 D HA 0.311 4.942 4.640 -0.015 0.000 0.227 178 D C -0.965 175.335 176.300 0.000 0.000 1.146 178 D CA 0.135 54.137 54.000 0.004 0.000 1.009 178 D CB 0.438 41.237 40.800 -0.001 0.000 1.057 178 D HN 0.164 nan 8.370 nan 0.000 0.509 179 V N 1.099 121.013 119.914 -0.001 0.000 2.932 179 V HA 0.742 4.853 4.120 -0.015 0.000 0.307 179 V C -1.146 174.935 176.094 -0.022 0.000 1.147 179 V CA -0.801 61.495 62.300 -0.006 0.000 0.951 179 V CB 1.979 33.808 31.823 0.011 0.000 1.031 179 V HN 0.371 nan 8.190 nan 0.000 0.426 180 A N 5.242 128.036 122.820 -0.044 0.000 2.328 180 A HA 0.726 5.037 4.320 -0.015 0.000 0.284 180 A C -0.521 177.000 177.584 -0.106 0.000 1.160 180 A CA -0.327 51.668 52.037 -0.071 0.000 0.818 180 A CB 0.973 19.923 19.000 -0.084 0.000 1.087 180 A HN 1.083 nan 8.150 nan 0.000 0.504 181 V N 3.763 123.627 119.914 -0.083 0.000 2.383 181 V HA 0.323 4.434 4.120 -0.015 0.000 0.275 181 V C -0.163 175.859 176.094 -0.120 0.000 1.036 181 V CA -0.295 61.968 62.300 -0.061 0.000 0.889 181 V CB 1.232 33.044 31.823 -0.018 0.000 0.985 181 V HN 0.591 nan 8.190 nan 0.000 0.459 182 V N 4.446 124.222 119.914 -0.230 0.000 2.378 182 V HA 0.630 4.741 4.120 -0.015 0.000 0.288 182 V C 0.717 176.801 176.094 -0.018 0.000 1.016 182 V CA -0.421 61.741 62.300 -0.230 0.000 0.840 182 V CB 1.640 33.102 31.823 -0.602 0.000 0.994 182 V HN 0.931 nan 8.190 nan 0.000 0.431 183 G N 3.682 112.518 108.800 0.059 0.000 2.338 183 G HA2 0.552 4.503 3.960 -0.015 0.000 0.298 183 G HA3 0.552 4.503 3.960 -0.015 0.000 0.298 183 G C -0.789 174.208 174.900 0.161 0.000 1.140 183 G CA -0.308 44.873 45.100 0.135 0.000 0.860 183 G HN 0.532 nan 8.290 nan 0.000 0.470 184 V N 4.711 124.743 119.914 0.195 0.000 2.417 184 V HA 0.318 4.429 4.120 -0.015 0.000 0.291 184 V C -1.938 174.245 176.094 0.149 0.000 1.024 184 V CA -1.643 60.765 62.300 0.181 0.000 0.861 184 V CB 2.035 33.979 31.823 0.203 0.000 0.985 184 V HN 0.601 nan 8.190 nan 0.000 0.436 185 P HA 0.028 nan 4.420 nan 0.000 0.265 185 P C 0.112 177.470 177.300 0.096 0.000 1.187 185 P CA 0.184 63.346 63.100 0.104 0.000 0.766 185 P CB 0.105 31.852 31.700 0.079 0.000 0.820 186 T N 2.304 116.914 114.554 0.092 0.000 2.871 186 T HA 0.090 4.431 4.350 -0.015 0.000 0.296 186 T C 0.404 175.135 174.700 0.052 0.000 0.998 186 T CA -0.008 62.138 62.100 0.077 0.000 1.162 186 T CB -0.151 68.760 68.868 0.072 0.000 0.947 186 T HN 0.053 nan 8.240 nan 0.000 0.536 187 V N 6.055 125.995 119.914 0.043 0.000 2.498 187 V HA 0.392 4.502 4.120 -0.015 0.000 0.279 187 V C 0.619 176.712 176.094 -0.002 0.000 1.048 187 V CA -0.336 61.978 62.300 0.023 0.000 0.967 187 V CB 0.959 32.798 31.823 0.027 0.000 0.988 187 V HN 0.739 nan 8.190 nan 0.000 0.473 188 R N 2.592 123.088 120.500 -0.007 0.000 2.854 188 R HA 0.512 4.843 4.340 -0.015 0.000 0.271 188 R C -0.497 175.785 176.300 -0.029 0.000 0.994 188 R CA -0.920 55.169 56.100 -0.019 0.000 0.945 188 R CB 2.009 32.306 30.300 -0.005 0.000 1.194 188 R HN 0.675 nan 8.270 nan 0.000 0.476 189 E N 0.517 120.694 120.200 -0.039 0.000 2.397 189 E HA 0.052 4.393 4.350 -0.015 0.000 0.254 189 E C 0.819 177.404 176.600 -0.024 0.000 1.231 189 E CA 0.113 56.490 56.400 -0.038 0.000 0.954 189 E CB 0.563 30.235 29.700 -0.047 0.000 1.024 189 E HN 0.727 nan 8.360 nan 0.000 0.481 190 A N 1.407 124.214 122.820 -0.022 0.000 2.024 190 A HA -0.209 4.102 4.320 -0.015 0.000 0.220 190 A C 1.333 178.908 177.584 -0.014 0.000 1.164 190 A CA 2.112 54.139 52.037 -0.015 0.000 0.643 190 A CB -0.506 18.485 19.000 -0.015 0.000 0.806 190 A HN 0.598 nan 8.150 nan 0.000 0.451 191 D N -2.956 117.434 120.400 -0.016 0.000 2.328 191 D HA 0.326 4.957 4.640 -0.015 0.000 0.221 191 D C 1.125 177.418 176.300 -0.012 0.000 1.072 191 D CA 0.888 54.879 54.000 -0.014 0.000 0.850 191 D CB -0.330 40.461 40.800 -0.015 0.000 0.922 191 D HN 0.720 nan 8.370 nan 0.000 0.516 192 G N 0.043 108.836 108.800 -0.011 0.000 2.213 192 G HA2 -0.263 3.688 3.960 -0.015 0.000 0.236 192 G HA3 -0.263 3.688 3.960 -0.015 0.000 0.236 192 G C 0.021 174.915 174.900 -0.010 0.000 0.991 192 G CA -0.038 45.059 45.100 -0.006 0.000 0.629 192 G HN 0.451 nan 8.290 nan 0.000 0.517 193 L N 2.315 123.528 121.223 -0.017 0.000 2.559 193 L HA 0.607 4.938 4.340 -0.015 0.000 0.274 193 L C 1.075 177.928 176.870 -0.029 0.000 1.205 193 L CA 0.435 55.261 54.840 -0.022 0.000 0.907 193 L CB 0.230 42.271 42.059 -0.029 0.000 1.153 193 L HN 1.009 nan 8.230 nan 0.000 0.490 194 A N 7.131 129.939 122.820 -0.020 0.000 2.488 194 A HA 0.258 4.569 4.320 -0.015 0.000 0.249 194 A C 0.414 177.961 177.584 -0.061 0.000 1.083 194 A CA -0.352 51.673 52.037 -0.021 0.000 0.768 194 A CB -0.224 18.780 19.000 0.006 0.000 1.017 194 A HN 0.819 nan 8.150 nan 0.000 0.496 195 M N 2.413 121.951 119.600 -0.104 0.000 2.238 195 M HA 0.261 4.732 4.480 -0.015 0.000 0.350 195 M C 0.506 176.635 176.300 -0.284 0.000 1.321 195 M CA 0.724 55.874 55.300 -0.251 0.000 1.097 195 M CB 0.419 32.799 32.600 -0.367 0.000 1.713 195 M HN 0.792 nan 8.290 nan 0.000 0.455 196 S N 0.824 116.338 115.700 -0.310 0.000 2.537 196 S HA 0.310 4.771 4.470 -0.015 0.000 0.271 196 S C 0.669 175.213 174.600 -0.094 0.000 1.148 196 S CA -0.403 57.734 58.200 -0.104 0.000 0.868 196 S CB 1.446 64.651 63.200 0.009 0.000 1.115 196 S HN 0.785 nan 8.310 nan 0.000 0.461 197 S N 3.462 119.220 115.700 0.097 0.000 2.419 197 S HA -0.094 4.367 4.470 -0.015 0.000 0.233 197 S C 1.577 176.181 174.600 0.006 0.000 1.016 197 S CA 0.652 58.890 58.200 0.063 0.000 0.974 197 S CB -0.461 62.807 63.200 0.113 0.000 0.786 197 S HN 0.764 nan 8.310 nan 0.000 0.492 198 R N 1.575 122.131 120.500 0.092 0.000 2.189 198 R HA 0.077 4.408 4.340 -0.015 0.000 0.223 198 R C 1.569 177.932 176.300 0.105 0.000 1.092 198 R CA 1.034 57.254 56.100 0.200 0.000 0.989 198 R CB -0.460 29.942 30.300 0.171 0.000 0.876 198 R HN 0.424 nan 8.270 nan 0.000 0.457 199 N N 1.351 120.048 118.700 -0.006 0.000 2.205 199 N HA -0.192 4.539 4.740 -0.015 0.000 0.186 199 N C 1.675 177.141 175.510 -0.073 0.000 1.015 199 N CA 1.266 54.295 53.050 -0.034 0.000 0.862 199 N CB -0.280 38.166 38.487 -0.069 0.000 0.986 199 N HN 0.429 nan 8.380 nan 0.000 0.429 200 R N -0.296 120.095 120.500 -0.180 0.000 2.237 200 R HA -0.064 4.267 4.340 -0.015 0.000 0.219 200 R C 0.894 177.034 176.300 -0.267 0.000 1.080 200 R CA 0.899 56.846 56.100 -0.256 0.000 0.995 200 R CB -0.604 29.478 30.300 -0.363 0.000 0.875 200 R HN 0.216 nan 8.270 nan 0.000 0.462 201 Y N 1.550 121.840 120.300 -0.017 0.000 2.561 201 Y HA 0.172 4.713 4.550 -0.016 0.000 0.291 201 Y C 0.823 176.716 175.900 -0.012 0.000 1.141 201 Y CA -0.032 58.060 58.100 -0.012 0.000 1.303 201 Y CB 0.001 38.456 38.460 -0.008 0.000 1.015 201 Y HN -0.069 nan 8.280 nan 0.000 0.547 202 L N 1.939 123.215 121.223 0.088 0.000 2.367 202 L HA 0.139 4.470 4.340 -0.015 0.000 0.275 202 L C 0.304 177.191 176.870 0.028 0.000 1.129 202 L CA -0.773 54.098 54.840 0.052 0.000 0.839 202 L CB 0.257 42.332 42.059 0.026 0.000 1.133 202 L HN 0.170 nan 8.230 nan 0.000 0.453 203 D N 3.583 124.000 120.400 0.029 0.000 2.363 203 D HA 0.097 4.728 4.640 -0.015 0.000 0.240 203 D C -2.005 174.298 176.300 0.006 0.000 1.236 203 D CA -1.737 52.272 54.000 0.016 0.000 0.927 203 D CB 0.358 41.168 40.800 0.017 0.000 1.150 203 D HN 0.153 nan 8.370 nan 0.000 0.458 204 P HA -0.094 nan 4.420 nan 0.000 0.215 204 P C 1.213 178.511 177.300 -0.003 0.000 1.153 204 P CA 2.444 65.542 63.100 -0.004 0.000 0.853 204 P CB -0.078 31.620 31.700 -0.004 0.000 0.788 205 A N -0.282 122.538 122.820 -0.001 0.000 1.877 205 A HA -0.269 4.042 4.320 -0.015 0.000 0.216 205 A C 2.234 179.818 177.584 -0.002 0.000 1.186 205 A CA 1.695 53.731 52.037 -0.002 0.000 0.620 205 A CB -1.364 17.635 19.000 -0.001 0.000 0.822 205 A HN 0.193 nan 8.150 nan 0.000 0.443 206 Q N -1.300 118.501 119.800 0.002 0.000 2.124 206 Q HA -0.191 4.140 4.340 -0.015 0.000 0.202 206 Q C 2.316 178.316 176.000 -0.001 0.000 0.977 206 Q CA 1.605 57.409 55.803 0.002 0.000 0.850 206 Q CB -0.165 28.579 28.738 0.010 0.000 0.901 206 Q HN 0.573 nan 8.270 nan 0.000 0.429 207 R N 0.982 121.481 120.500 -0.002 0.000 2.092 207 R HA -0.047 4.284 4.340 -0.015 0.000 0.231 207 R C 1.892 178.186 176.300 -0.010 0.000 1.119 207 R CA 1.491 57.586 56.100 -0.008 0.000 0.970 207 R CB -0.606 29.687 30.300 -0.012 0.000 0.864 207 R HN 0.219 nan 8.270 nan 0.000 0.440 208 A N 0.397 123.212 122.820 -0.009 0.000 1.877 208 A HA 0.004 4.315 4.320 -0.015 0.000 0.216 208 A C 2.378 179.956 177.584 -0.009 0.000 1.186 208 A CA 1.693 53.724 52.037 -0.009 0.000 0.620 208 A CB -1.093 17.902 19.000 -0.008 0.000 0.822 208 A HN 0.473 nan 8.150 nan 0.000 0.443 209 A N -0.275 122.541 122.820 -0.008 0.000 1.969 209 A HA 0.228 4.539 4.320 -0.015 0.000 0.218 209 A C 2.401 179.979 177.584 -0.010 0.000 1.169 209 A CA 1.748 53.780 52.037 -0.008 0.000 0.635 209 A CB -0.856 18.140 19.000 -0.007 0.000 0.810 209 A HN 1.067 nan 8.150 nan 0.000 0.445 210 A N -0.564 122.251 122.820 -0.010 0.000 2.019 210 A HA -0.025 4.286 4.320 -0.015 0.000 0.219 210 A C 2.185 179.762 177.584 -0.013 0.000 1.164 210 A CA 1.525 53.555 52.037 -0.012 0.000 0.644 210 A CB -0.953 18.041 19.000 -0.010 0.000 0.805 210 A HN 0.799 nan 8.150 nan 0.000 0.449 211 V N -0.187 119.720 119.914 -0.012 0.000 2.688 211 V HA -0.201 3.910 4.120 -0.015 0.000 0.256 211 V C 2.617 178.706 176.094 -0.009 0.000 1.084 211 V CA 2.053 64.346 62.300 -0.011 0.000 1.103 211 V CB -0.741 31.075 31.823 -0.011 0.000 0.688 211 V HN 0.612 nan 8.190 nan 0.000 0.480 212 A N -0.461 122.354 122.820 -0.009 0.000 1.972 212 A HA -0.140 4.171 4.320 -0.015 0.000 0.219 212 A C 2.023 179.602 177.584 -0.008 0.000 1.169 212 A CA 1.950 53.982 52.037 -0.008 0.000 0.635 212 A CB -0.497 18.498 19.000 -0.009 0.000 0.810 212 A HN 0.535 nan 8.150 nan 0.000 0.446 213 L N 0.515 121.731 121.223 -0.011 0.000 1.994 213 L HA -0.184 4.147 4.340 -0.015 0.000 0.208 213 L C 3.082 179.950 176.870 -0.003 0.000 1.071 213 L CA 2.405 57.238 54.840 -0.012 0.000 0.745 213 L CB -0.694 41.354 42.059 -0.018 0.000 0.892 213 L HN 0.570 nan 8.230 nan 0.000 0.431 214 S N -0.819 114.880 115.700 -0.002 0.000 2.368 214 S HA -0.124 4.337 4.470 -0.015 0.000 0.224 214 S C 2.180 176.786 174.600 0.010 0.000 1.029 214 S CA 0.724 58.926 58.200 0.005 0.000 0.988 214 S CB -0.864 62.338 63.200 0.003 0.000 0.838 214 S HN 0.309 nan 8.310 nan 0.000 0.462 215 A N 2.397 125.219 122.820 0.005 0.000 1.908 215 A HA 0.164 4.475 4.320 -0.015 0.000 0.218 215 A C 2.554 180.145 177.584 0.012 0.000 1.181 215 A CA 2.053 54.094 52.037 0.006 0.000 0.627 215 A CB -1.558 17.441 19.000 -0.001 0.000 0.818 215 A HN 0.910 nan 8.150 nan 0.000 0.445 216 A N -0.396 122.429 122.820 0.009 0.000 1.902 216 A HA -0.035 4.276 4.320 -0.015 0.000 0.217 216 A C 2.186 179.781 177.584 0.020 0.000 1.181 216 A CA 1.545 53.589 52.037 0.012 0.000 0.623 216 A CB -0.552 18.451 19.000 0.005 0.000 0.818 216 A HN 0.485 nan 8.150 nan 0.000 0.443 217 L N -0.284 120.950 121.223 0.018 0.000 2.072 217 L HA -0.126 4.204 4.340 -0.015 0.000 0.205 217 L C 3.019 179.911 176.870 0.036 0.000 1.079 217 L CA 1.748 56.599 54.840 0.019 0.000 0.752 217 L CB -0.955 41.110 42.059 0.010 0.000 0.906 217 L HN 0.645 nan 8.230 nan 0.000 0.436 218 T N -2.428 112.160 114.554 0.057 0.000 2.867 218 T HA -0.081 4.260 4.350 -0.015 0.000 0.268 218 T C 1.962 176.776 174.700 0.190 0.000 1.057 218 T CA 0.874 63.048 62.100 0.123 0.000 1.136 218 T CB -0.295 68.636 68.868 0.105 0.000 0.874 218 T HN 0.278 nan 8.240 nan 0.000 0.466 219 A N 2.139 125.018 122.820 0.099 0.000 1.877 219 A HA 0.283 4.593 4.320 -0.015 0.000 0.216 219 A C 2.880 180.521 177.584 0.095 0.000 1.186 219 A CA 2.046 54.136 52.037 0.088 0.000 0.620 219 A CB -1.516 17.508 19.000 0.040 0.000 0.822 219 A HN 0.775 nan 8.150 nan 0.000 0.443 220 A N -0.136 122.718 122.820 0.057 0.000 1.908 220 A HA 0.100 4.410 4.320 -0.015 0.000 0.218 220 A C 2.507 180.098 177.584 0.012 0.000 1.181 220 A CA 2.296 54.351 52.037 0.030 0.000 0.627 220 A CB -1.064 17.945 19.000 0.014 0.000 0.818 220 A HN 1.148 nan 8.150 nan 0.000 0.445 221 A N -1.062 121.758 122.820 -0.000 0.000 1.972 221 A HA -0.155 4.156 4.320 -0.015 0.000 0.219 221 A C 1.927 179.388 177.584 -0.205 0.000 1.169 221 A CA 1.966 53.940 52.037 -0.105 0.000 0.635 221 A CB -0.749 18.169 19.000 -0.138 0.000 0.810 221 A HN 0.705 nan 8.150 nan 0.000 0.446 222 H N -1.075 117.992 119.070 -0.006 0.000 2.465 222 H HA 0.314 4.861 4.556 -0.015 0.000 0.289 222 H C 2.329 177.655 175.328 -0.003 0.000 1.022 222 H CA 0.920 56.965 56.048 -0.004 0.000 1.340 222 H CB -0.051 29.709 29.762 -0.003 0.000 1.437 222 H HN 0.491 nan 8.280 nan 0.000 0.539 223 A N 0.950 123.824 122.820 0.090 0.000 2.070 223 A HA -0.051 4.260 4.320 -0.015 0.000 0.220 223 A C 2.361 179.956 177.584 0.018 0.000 1.159 223 A CA 1.217 53.282 52.037 0.047 0.000 0.656 223 A CB -0.817 18.205 19.000 0.036 0.000 0.800 223 A HN 0.452 nan 8.150 nan 0.000 0.453 224 A N -0.023 122.796 122.820 -0.003 0.000 2.172 224 A HA -0.024 4.287 4.320 -0.015 0.000 0.216 224 A C 2.259 179.834 177.584 -0.015 0.000 1.154 224 A CA 1.993 54.020 52.037 -0.016 0.000 0.701 224 A CB -1.265 17.714 19.000 -0.035 0.000 0.789 224 A HN 0.766 nan 8.150 nan 0.000 0.465 225 T N -2.389 112.159 114.554 -0.010 0.000 2.849 225 T HA 0.011 4.352 4.350 -0.015 0.000 0.270 225 T C 1.534 176.234 174.700 0.001 0.000 1.066 225 T CA 1.389 63.487 62.100 -0.005 0.000 1.130 225 T CB -0.402 68.468 68.868 0.005 0.000 0.864 225 T HN 0.605 nan 8.240 nan 0.000 0.481 226 A N 0.939 123.761 122.820 0.004 0.000 2.302 226 A HA 0.643 4.954 4.320 -0.015 0.000 0.219 226 A C 1.295 178.880 177.584 0.002 0.000 1.243 226 A CA 0.280 52.320 52.037 0.005 0.000 0.856 226 A CB -1.007 17.998 19.000 0.009 0.000 0.893 226 A HN 1.404 nan 8.150 nan 0.000 0.491 227 G N -2.531 106.268 108.800 -0.002 0.000 2.592 227 G HA2 0.269 4.220 3.960 -0.015 0.000 0.684 227 G HA3 0.269 4.220 3.960 -0.015 0.000 0.684 227 G C 0.756 175.654 174.900 -0.003 0.000 1.291 227 G CA -0.240 44.858 45.100 -0.003 0.000 0.891 227 G HN 1.201 nan 8.290 nan 0.000 0.544 228 A N -1.081 121.737 122.820 -0.004 0.000 1.872 228 A HA 0.100 4.411 4.320 -0.015 0.000 0.214 228 A C 2.287 179.871 177.584 0.000 0.000 1.187 228 A CA 2.622 54.657 52.037 -0.004 0.000 0.614 228 A CB -0.513 18.485 19.000 -0.004 0.000 0.826 228 A HN 1.216 nan 8.150 nan 0.000 0.442 229 Q N -0.117 119.684 119.800 0.002 0.000 2.124 229 Q HA -0.013 4.318 4.340 -0.015 0.000 0.202 229 Q C 2.010 178.013 176.000 0.006 0.000 0.977 229 Q CA 1.960 57.766 55.803 0.004 0.000 0.850 229 Q CB -0.556 28.184 28.738 0.004 0.000 0.901 229 Q HN 0.567 nan 8.270 nan 0.000 0.429 230 A N -0.026 122.797 122.820 0.005 0.000 1.930 230 A HA -0.014 4.297 4.320 -0.015 0.000 0.217 230 A C 2.229 179.818 177.584 0.010 0.000 1.175 230 A CA 1.624 53.666 52.037 0.008 0.000 0.627 230 A CB -0.992 18.013 19.000 0.008 0.000 0.815 230 A HN 0.483 nan 8.150 nan 0.000 0.443 231 A N -0.146 122.678 122.820 0.007 0.000 1.877 231 A HA -0.031 4.280 4.320 -0.015 0.000 0.216 231 A C 2.165 179.754 177.584 0.010 0.000 1.186 231 A CA 1.457 53.498 52.037 0.007 0.000 0.620 231 A CB -0.624 18.374 19.000 -0.002 0.000 0.822 231 A HN 0.454 nan 8.150 nan 0.000 0.443 232 L N -0.478 120.750 121.223 0.009 0.000 2.046 232 L HA -0.204 4.127 4.340 -0.015 0.000 0.208 232 L C 2.057 178.935 176.870 0.013 0.000 1.077 232 L CA 1.518 56.365 54.840 0.012 0.000 0.747 232 L CB -0.590 41.477 42.059 0.012 0.000 0.896 232 L HN 0.324 nan 8.230 nan 0.000 0.432 233 D N -0.078 120.329 120.400 0.011 0.000 2.144 233 D HA -0.115 4.516 4.640 -0.015 0.000 0.200 233 D C 2.231 178.538 176.300 0.011 0.000 0.978 233 D CA 1.331 55.337 54.000 0.011 0.000 0.833 233 D CB -0.079 40.727 40.800 0.009 0.000 0.961 233 D HN 0.288 nan 8.370 nan 0.000 0.470 234 A N 1.166 123.994 122.820 0.013 0.000 1.883 234 A HA -0.101 4.209 4.320 -0.015 0.000 0.217 234 A C 2.320 179.912 177.584 0.014 0.000 1.186 234 A CA 2.425 54.471 52.037 0.015 0.000 0.624 234 A CB -0.839 18.174 19.000 0.021 0.000 0.822 234 A HN 0.239 nan 8.150 nan 0.000 0.444 235 A N -0.439 122.391 122.820 0.015 0.000 1.902 235 A HA -0.145 4.165 4.320 -0.015 0.000 0.217 235 A C 2.191 179.782 177.584 0.010 0.000 1.181 235 A CA 2.160 54.206 52.037 0.014 0.000 0.623 235 A CB -0.444 18.565 19.000 0.015 0.000 0.818 235 A HN 0.466 nan 8.150 nan 0.000 0.443 236 R N 0.219 120.726 120.500 0.011 0.000 2.081 236 R HA -0.017 4.314 4.340 -0.015 0.000 0.235 236 R C 2.133 178.436 176.300 0.006 0.000 1.131 236 R CA 1.912 58.017 56.100 0.010 0.000 0.960 236 R CB -0.892 29.415 30.300 0.012 0.000 0.856 236 R HN 0.392 nan 8.270 nan 0.000 0.436 237 A N -0.274 122.550 122.820 0.007 0.000 1.902 237 A HA -0.105 4.206 4.320 -0.015 0.000 0.217 237 A C 2.328 179.913 177.584 0.003 0.000 1.181 237 A CA 1.809 53.849 52.037 0.005 0.000 0.623 237 A CB -0.772 18.231 19.000 0.005 0.000 0.818 237 A HN 0.185 nan 8.150 nan 0.000 0.443 238 V N 0.060 119.976 119.914 0.004 0.000 2.295 238 V HA -0.267 3.844 4.120 -0.015 0.000 0.246 238 V C 2.572 178.666 176.094 -0.001 0.000 1.049 238 V CA 2.033 64.334 62.300 0.001 0.000 1.024 238 V CB -0.796 31.029 31.823 0.003 0.000 0.648 238 V HN 0.567 nan 8.190 nan 0.000 0.447 239 L N -0.278 120.945 121.223 -0.001 0.000 2.083 239 L HA -0.173 4.158 4.340 -0.015 0.000 0.209 239 L C 2.268 179.135 176.870 -0.004 0.000 1.083 239 L CA 1.446 56.283 54.840 -0.005 0.000 0.752 239 L CB -0.746 41.309 42.059 -0.006 0.000 0.899 239 L HN 0.306 nan 8.230 nan 0.000 0.433 240 D N 0.247 120.646 120.400 -0.002 0.000 2.309 240 D HA -0.126 4.505 4.640 -0.015 0.000 0.212 240 D C 1.972 178.271 176.300 -0.002 0.000 0.968 240 D CA 1.250 55.249 54.000 -0.001 0.000 0.882 240 D CB 0.099 40.900 40.800 0.001 0.000 0.918 240 D HN 0.334 nan 8.370 nan 0.000 0.503 241 A N -0.172 122.647 122.820 -0.002 0.000 2.251 241 A HA 0.440 4.751 4.320 -0.015 0.000 0.209 241 A C 1.055 178.636 177.584 -0.004 0.000 1.187 241 A CA 0.301 52.336 52.037 -0.003 0.000 0.823 241 A CB 0.144 19.142 19.000 -0.003 0.000 0.846 241 A HN 0.144 nan 8.150 nan 0.000 0.486 242 A N 1.423 124.240 122.820 -0.005 0.000 2.305 242 A HA 0.664 4.975 4.320 -0.015 0.000 0.322 242 A C -2.587 174.994 177.584 -0.006 0.000 1.187 242 A CA -1.643 50.391 52.037 -0.006 0.000 0.825 242 A CB 0.545 19.540 19.000 -0.008 0.000 1.164 242 A HN 0.226 nan 8.150 nan 0.000 0.498 243 P HA 0.429 nan 4.420 nan 0.000 0.286 243 P C 0.612 177.909 177.300 -0.006 0.000 1.261 243 P CA 0.743 63.840 63.100 -0.005 0.000 0.821 243 P CB 1.364 33.062 31.700 -0.004 0.000 1.013 244 G N 1.031 109.828 108.800 -0.006 0.000 2.179 244 G HA2 -0.179 3.772 3.960 -0.015 0.000 0.257 244 G HA3 -0.179 3.772 3.960 -0.015 0.000 0.257 244 G C -0.171 174.723 174.900 -0.010 0.000 1.010 244 G CA 0.006 45.102 45.100 -0.007 0.000 0.736 244 G HN 0.526 nan 8.290 nan 0.000 0.513 245 V N 0.699 120.606 119.914 -0.012 0.000 2.293 245 V HA 0.702 4.812 4.120 -0.015 0.000 0.275 245 V C 0.634 176.716 176.094 -0.020 0.000 1.021 245 V CA -0.270 62.019 62.300 -0.017 0.000 0.815 245 V CB 1.341 33.154 31.823 -0.018 0.000 1.025 245 V HN 1.017 nan 8.190 nan 0.000 0.448 246 A N 5.636 128.442 122.820 -0.024 0.000 2.391 246 A HA 0.595 4.906 4.320 -0.015 0.000 0.316 246 A C -0.053 177.509 177.584 -0.037 0.000 1.381 246 A CA -0.342 51.681 52.037 -0.023 0.000 0.998 246 A CB 0.221 19.209 19.000 -0.020 0.000 1.147 246 A HN 0.632 nan 8.150 nan 0.000 0.545 247 V N 3.808 123.701 119.914 -0.035 0.000 2.450 247 V HA 0.005 4.115 4.120 -0.015 0.000 0.281 247 V C 0.694 176.758 176.094 -0.050 0.000 1.019 247 V CA 0.308 62.576 62.300 -0.054 0.000 1.062 247 V CB 0.475 32.278 31.823 -0.033 0.000 0.979 247 V HN 0.900 nan 8.190 nan 0.000 0.477 248 D N 2.943 123.279 120.400 -0.105 0.000 2.162 248 D HA 0.075 4.706 4.640 -0.015 0.000 0.205 248 D C 0.101 176.423 176.300 0.037 0.000 0.964 248 D CA 1.546 55.511 54.000 -0.059 0.000 0.847 248 D CB 0.212 40.954 40.800 -0.096 0.000 0.988 248 D HN 0.740 nan 8.370 nan 0.000 0.480 249 Y N -1.720 118.590 120.300 0.017 0.000 2.609 249 Y HA 0.608 5.149 4.550 -0.015 0.000 0.336 249 Y C -1.762 174.148 175.900 0.016 0.000 1.129 249 Y CA -1.758 56.353 58.100 0.018 0.000 1.040 249 Y CB 1.091 39.566 38.460 0.025 0.000 1.310 249 Y HN -0.225 nan 8.280 nan 0.000 0.460 250 L N 2.028 123.413 121.223 0.271 0.000 2.555 250 L HA 0.623 4.954 4.340 -0.015 0.000 0.264 250 L C -1.716 175.251 176.870 0.163 0.000 0.972 250 L CA -0.219 54.733 54.840 0.186 0.000 0.876 250 L CB 1.778 43.885 42.059 0.079 0.000 1.216 250 L HN 0.850 nan 8.230 nan 0.000 0.415 251 E N 4.309 124.607 120.200 0.164 0.000 2.292 251 E HA 0.447 4.788 4.350 -0.015 0.000 0.272 251 E C -1.728 174.896 176.600 0.039 0.000 0.881 251 E CA -0.996 55.447 56.400 0.071 0.000 0.754 251 E CB 3.084 32.791 29.700 0.013 0.000 1.201 251 E HN 0.472 nan 8.360 nan 0.000 0.425 252 L N 3.238 124.471 121.223 0.015 0.000 2.282 252 L HA 0.478 4.809 4.340 -0.015 0.000 0.288 252 L C -0.841 176.023 176.870 -0.010 0.000 1.033 252 L CA -0.073 54.765 54.840 -0.003 0.000 0.807 252 L CB 0.459 42.515 42.059 -0.004 0.000 1.209 252 L HN 0.445 nan 8.230 nan 0.000 0.423 253 R N 1.949 122.440 120.500 -0.015 0.000 2.869 253 R HA 0.437 4.767 4.340 -0.015 0.000 0.263 253 R C -1.124 175.171 176.300 -0.007 0.000 1.066 253 R CA -0.845 55.248 56.100 -0.010 0.000 0.960 253 R CB 1.009 31.306 30.300 -0.005 0.000 1.221 253 R HN 0.791 nan 8.270 nan 0.000 0.474 254 D N -0.506 119.895 120.400 0.002 0.000 2.414 254 D HA 0.040 4.671 4.640 -0.015 0.000 0.251 254 D C 1.466 177.789 176.300 0.038 0.000 1.252 254 D CA -0.419 53.586 54.000 0.009 0.000 0.999 254 D CB 0.395 41.198 40.800 0.005 0.000 1.093 254 D HN 0.573 nan 8.370 nan 0.000 0.515 255 I N -3.624 116.977 120.570 0.052 0.000 2.756 255 I HA 0.154 4.314 4.170 -0.015 0.000 0.262 255 I C 1.591 177.819 176.117 0.184 0.000 1.225 255 I CA 1.003 62.380 61.300 0.127 0.000 1.472 255 I CB -0.474 37.593 38.000 0.112 0.000 1.094 255 I HN 0.380 nan 8.210 nan 0.000 0.454 256 G N 0.877 109.723 108.800 0.077 0.000 3.284 256 G HA2 0.373 4.324 3.960 -0.015 0.000 0.236 256 G HA3 0.373 4.324 3.960 -0.015 0.000 0.236 256 G C 0.907 175.813 174.900 0.011 0.000 1.158 256 G CA -0.245 44.867 45.100 0.020 0.000 0.774 256 G HN 0.464 nan 8.290 nan 0.000 0.545 257 L N -1.493 119.764 121.223 0.058 0.000 4.560 257 L HA -0.168 4.163 4.340 -0.015 0.000 0.415 257 L C 1.530 178.394 176.870 -0.011 0.000 1.123 257 L CA -0.076 54.782 54.840 0.030 0.000 0.991 257 L CB -1.912 40.158 42.059 0.018 0.000 2.127 257 L HN 0.358 nan 8.230 nan 0.000 0.765 258 G N -0.139 108.655 108.800 -0.010 0.000 2.553 258 G HA2 0.499 4.450 3.960 -0.015 0.000 0.278 258 G HA3 0.499 4.450 3.960 -0.015 0.000 0.278 258 G C -2.413 172.478 174.900 -0.014 0.000 1.349 258 G CA -0.781 44.308 45.100 -0.018 0.000 1.037 258 G HN -0.001 nan 8.290 nan 0.000 0.508 259 P HA 0.114 nan 4.420 nan 0.000 0.266 259 P C -0.047 177.247 177.300 -0.010 0.000 1.195 259 P CA -0.265 62.828 63.100 -0.013 0.000 0.768 259 P CB 0.519 32.212 31.700 -0.012 0.000 0.838 260 M N 6.236 125.830 119.600 -0.009 0.000 2.246 260 M HA 0.181 4.652 4.480 -0.015 0.000 0.350 260 M C -2.072 174.223 176.300 -0.008 0.000 1.406 260 M CA -1.821 53.474 55.300 -0.008 0.000 1.089 260 M CB -0.551 32.044 32.600 -0.009 0.000 1.782 260 M HN 0.210 nan 8.290 nan 0.000 0.457 261 P HA 0.093 nan 4.420 nan 0.000 0.274 261 P C 0.452 177.748 177.300 -0.007 0.000 1.256 261 P CA -0.264 62.832 63.100 -0.007 0.000 0.795 261 P CB 0.665 32.361 31.700 -0.006 0.000 1.038 262 L N -0.595 120.625 121.223 -0.006 0.000 2.093 262 L HA -0.085 4.246 4.340 -0.015 0.000 0.208 262 L C 1.476 178.343 176.870 -0.006 0.000 1.085 262 L CA 1.286 56.123 54.840 -0.005 0.000 0.755 262 L CB -0.595 41.461 42.059 -0.004 0.000 0.904 262 L HN 0.587 nan 8.230 nan 0.000 0.435 263 N N -1.379 117.317 118.700 -0.007 0.000 3.038 263 N HA 0.551 5.281 4.740 -0.015 0.000 0.307 263 N C 0.012 175.516 175.510 -0.009 0.000 1.441 263 N CA 0.049 53.094 53.050 -0.008 0.000 0.772 263 N CB 2.223 40.706 38.487 -0.007 0.000 1.651 263 N HN 0.007 nan 8.380 nan 0.000 0.593 264 G N -0.025 108.769 108.800 -0.011 0.000 2.627 264 G HA2 -0.175 3.776 3.960 -0.015 0.000 0.214 264 G HA3 -0.175 3.776 3.960 -0.015 0.000 0.214 264 G C -1.057 173.834 174.900 -0.014 0.000 1.331 264 G CA -0.415 44.679 45.100 -0.010 0.000 0.891 264 G HN 0.680 nan 8.290 nan 0.000 0.539 265 S N 0.054 115.747 115.700 -0.012 0.000 2.565 265 S HA 0.687 5.148 4.470 -0.015 0.000 0.276 265 S C 0.783 175.373 174.600 -0.017 0.000 1.326 265 S CA 0.516 58.707 58.200 -0.015 0.000 1.045 265 S CB 1.286 64.482 63.200 -0.007 0.000 0.918 265 S HN 1.811 nan 8.310 nan 0.000 0.505 266 G N 0.852 109.633 108.800 -0.031 0.000 2.766 266 G HA2 0.703 4.654 3.960 -0.015 0.000 0.288 266 G HA3 0.703 4.654 3.960 -0.015 0.000 0.288 266 G C -1.552 173.301 174.900 -0.078 0.000 1.408 266 G CA -0.830 44.247 45.100 -0.039 0.000 0.852 266 G HN 0.523 nan 8.290 nan 0.000 0.487 267 R N -0.989 119.452 120.500 -0.099 0.000 2.628 267 R HA 0.660 4.991 4.340 -0.015 0.000 0.288 267 R C -1.713 174.516 176.300 -0.117 0.000 0.980 267 R CA -0.660 55.325 56.100 -0.191 0.000 0.891 267 R CB 1.744 31.811 30.300 -0.388 0.000 1.188 267 R HN 0.500 nan 8.270 nan 0.000 0.450 268 L N 5.048 126.208 121.223 -0.105 0.000 2.313 268 L HA 0.629 4.960 4.340 -0.015 0.000 0.283 268 L C -1.786 175.077 176.870 -0.012 0.000 1.013 268 L CA -0.430 54.388 54.840 -0.036 0.000 0.816 268 L CB 1.379 43.424 42.059 -0.023 0.000 1.236 268 L HN 0.604 nan 8.230 nan 0.000 0.419 269 L N 5.691 126.953 121.223 0.065 0.000 2.381 269 L HA 0.795 5.126 4.340 -0.015 0.000 0.268 269 L C -0.640 176.373 176.870 0.238 0.000 0.997 269 L CA -0.606 54.328 54.840 0.157 0.000 0.818 269 L CB 2.022 44.219 42.059 0.231 0.000 1.310 269 L HN 0.409 nan 8.230 nan 0.000 0.416 270 V N 1.452 121.449 119.914 0.138 0.000 2.876 270 V HA 0.981 5.092 4.120 -0.015 0.000 0.312 270 V C -1.272 174.640 176.094 -0.303 0.000 1.085 270 V CA -0.232 62.040 62.300 -0.047 0.000 0.945 270 V CB 2.046 33.847 31.823 -0.037 0.000 1.017 270 V HN 0.918 nan 8.190 nan 0.000 0.428 271 A N 4.406 126.817 122.820 -0.683 0.000 2.449 271 A HA 1.059 5.370 4.320 -0.015 0.000 0.302 271 A C -0.621 176.745 177.584 -0.362 0.000 1.048 271 A CA -0.011 51.678 52.037 -0.579 0.000 0.708 271 A CB 1.882 20.324 19.000 -0.930 0.000 1.274 271 A HN 2.235 nan 8.150 nan 0.000 0.410 272 A N 1.651 124.352 122.820 -0.198 0.000 2.594 272 A HA 0.842 5.153 4.320 -0.015 0.000 0.295 272 A C -0.855 176.683 177.584 -0.077 0.000 1.071 272 A CA -0.702 51.263 52.037 -0.121 0.000 0.685 272 A CB 1.322 20.269 19.000 -0.088 0.000 1.285 272 A HN 0.801 nan 8.150 nan 0.000 0.405 273 R N 0.175 120.642 120.500 -0.055 0.000 2.494 273 R HA 0.623 4.954 4.340 -0.015 0.000 0.305 273 R C -1.727 174.559 176.300 -0.024 0.000 0.959 273 R CA -0.597 55.481 56.100 -0.036 0.000 0.864 273 R CB 1.569 31.850 30.300 -0.032 0.000 1.159 273 R HN 0.446 nan 8.270 nan 0.000 0.446 274 L N 3.061 124.275 121.223 -0.015 0.000 2.353 274 L HA 0.383 4.714 4.340 -0.015 0.000 0.270 274 L C 0.935 177.803 176.870 -0.003 0.000 1.003 274 L CA 0.269 55.104 54.840 -0.008 0.000 0.862 274 L CB 1.444 43.502 42.059 -0.002 0.000 1.221 274 L HN 0.964 nan 8.230 nan 0.000 0.430 275 G N 2.356 111.152 108.800 -0.006 0.000 2.596 275 G HA2 -0.421 3.530 3.960 -0.015 0.000 0.304 275 G HA3 -0.421 3.530 3.960 -0.015 0.000 0.304 275 G C 0.874 175.766 174.900 -0.013 0.000 1.189 275 G CA 0.706 45.802 45.100 -0.007 0.000 0.986 275 G HN 0.673 nan 8.290 nan 0.000 0.548 276 T N -1.827 112.717 114.554 -0.018 0.000 3.100 276 T HA 0.399 4.739 4.350 -0.015 0.000 0.253 276 T C 0.985 175.665 174.700 -0.034 0.000 1.118 276 T CA 1.638 63.719 62.100 -0.032 0.000 1.058 276 T CB 0.019 68.857 68.868 -0.050 0.000 0.953 276 T HN 0.764 nan 8.240 nan 0.000 0.515 277 T N 2.628 117.174 114.554 -0.014 0.000 2.767 277 T HA 0.468 4.809 4.350 -0.015 0.000 0.288 277 T C -0.362 174.338 174.700 -0.001 0.000 0.963 277 T CA -0.649 61.453 62.100 0.003 0.000 1.019 277 T CB 1.616 70.512 68.868 0.047 0.000 0.923 277 T HN 0.250 nan 8.240 nan 0.000 0.468 278 R N 3.468 123.967 120.500 -0.003 0.000 2.294 278 R HA 0.619 4.950 4.340 -0.015 0.000 0.319 278 R C -1.028 175.269 176.300 -0.006 0.000 0.984 278 R CA -0.562 55.528 56.100 -0.017 0.000 0.861 278 R CB 0.493 30.777 30.300 -0.026 0.000 1.104 278 R HN 0.569 nan 8.270 nan 0.000 0.451 279 L N 5.603 126.812 121.223 -0.023 0.000 2.354 279 L HA 0.593 4.924 4.340 -0.015 0.000 0.269 279 L C -0.746 176.103 176.870 -0.035 0.000 1.005 279 L CA -1.045 53.787 54.840 -0.013 0.000 0.819 279 L CB 1.863 43.915 42.059 -0.013 0.000 1.311 279 L HN 0.488 nan 8.230 nan 0.000 0.423 280 L N 1.172 122.393 121.223 -0.004 0.000 2.354 280 L HA 0.714 5.045 4.340 -0.015 0.000 0.264 280 L C -1.231 175.654 176.870 0.026 0.000 1.008 280 L CA -0.626 54.215 54.840 0.002 0.000 0.819 280 L CB 2.337 44.436 42.059 0.065 0.000 1.339 280 L HN 0.507 nan 8.230 nan 0.000 0.420 281 D N 0.411 120.830 120.400 0.031 0.000 2.622 281 D HA 0.480 5.111 4.640 -0.015 0.000 0.255 281 D C -1.848 174.485 176.300 0.055 0.000 1.246 281 D CA -0.294 53.731 54.000 0.042 0.000 0.795 281 D CB 2.811 43.621 40.800 0.017 0.000 1.369 281 D HN 0.735 nan 8.370 nan 0.000 0.425 282 N N -0.004 118.718 118.700 0.037 0.000 2.961 282 N HA 0.650 5.381 4.740 -0.015 0.000 0.245 282 N C -1.763 173.719 175.510 -0.047 0.000 1.404 282 N CA -0.763 52.283 53.050 -0.006 0.000 0.880 282 N CB 1.705 40.181 38.487 -0.018 0.000 1.461 282 N HN 0.405 nan 8.380 nan 0.000 0.510 283 I N -0.345 120.164 120.570 -0.101 0.000 2.842 283 I HA 0.673 4.834 4.170 -0.015 0.000 0.297 283 I C -0.971 175.060 176.117 -0.144 0.000 1.380 283 I CA -0.997 60.247 61.300 -0.093 0.000 1.018 283 I CB 2.028 40.003 38.000 -0.043 0.000 1.311 283 I HN 0.987 nan 8.210 nan 0.000 0.439 284 A N 7.329 130.073 122.820 -0.127 0.000 2.511 284 A HA 0.528 4.839 4.320 -0.015 0.000 0.242 284 A C -0.624 176.905 177.584 -0.093 0.000 1.069 284 A CA 0.284 52.252 52.037 -0.115 0.000 0.763 284 A CB -0.015 18.943 19.000 -0.071 0.000 1.001 284 A HN 0.488 nan 8.150 nan 0.000 0.498 285 I N 1.635 122.153 120.570 -0.086 0.000 2.730 285 I HA 0.407 4.568 4.170 -0.015 0.000 0.298 285 I C -0.680 175.400 176.117 -0.061 0.000 1.089 285 I CA -0.530 60.725 61.300 -0.074 0.000 1.041 285 I CB 2.118 40.081 38.000 -0.062 0.000 1.235 285 I HN 0.592 nan 8.210 nan 0.000 0.423 286 E N 5.350 125.514 120.200 -0.061 0.000 2.220 286 E HA 0.398 4.739 4.350 -0.015 0.000 0.256 286 E C -0.697 175.880 176.600 -0.039 0.000 0.881 286 E CA -0.724 55.649 56.400 -0.045 0.000 0.766 286 E CB 2.563 32.235 29.700 -0.047 0.000 1.187 286 E HN 0.278 nan 8.360 nan 0.000 0.419 287 I N 2.320 122.873 120.570 -0.028 0.000 2.379 287 I HA 0.323 4.484 4.170 -0.015 0.000 0.290 287 I C 1.175 177.282 176.117 -0.017 0.000 1.063 287 I CA 0.783 62.070 61.300 -0.022 0.000 1.351 287 I CB -0.192 37.798 38.000 -0.017 0.000 1.410 287 I HN 0.665 nan 8.210 nan 0.000 0.505 288 G N 0.000 108.790 108.800 -0.016 0.000 5.446 288 G HA2 0.000 3.951 3.960 -0.015 0.000 0.244 288 G HA3 0.000 3.951 3.960 -0.015 0.000 0.244 288 G CA 0.000 45.093 45.100 -0.012 0.000 0.502 288 G HN 0.000 nan 8.290 nan 0.000 0.925