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 1v7m_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVKLEESGGG LVQPGGSMKL ScAASGFTFS DAWMDWVRQS PEKGLEWVAE DATA SEQUENCE IRSKVNNHAI HYAESVKGRF TVSRDDSKSS VYLQMNSLRA EDTGIYYcSG DATA SEQUENCE WSFLYWGQGT LVTVSAAKTT PPSVYPLAPG SAAQTNSMVT LGcLVKGYFP DATA SEQUENCE EPVTVTWNSG SLSSGVHTFP AVLQSDLYTL SSSVTVPSST WPSETVTcNV DATA SEQUENCE AHPASSTKVD KKIVPRD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.526 176.600 -0.123 0.000 1.382 1 E CA 0.000 56.355 56.400 -0.075 0.000 0.976 1 E CB 0.000 29.656 29.700 -0.074 0.000 0.812 2 V N 3.056 122.821 119.914 -0.249 0.000 2.488 2 V HA 0.479 4.599 4.120 -0.001 0.000 0.277 2 V C -1.048 174.854 176.094 -0.320 0.000 1.046 2 V CA 0.193 62.232 62.300 -0.435 0.000 0.986 2 V CB 0.706 31.866 31.823 -1.106 0.000 0.989 2 V HN 0.302 nan 8.190 nan 0.000 0.475 3 K N 6.472 126.761 120.400 -0.185 0.000 2.426 3 K HA 0.767 5.086 4.320 -0.001 0.000 0.251 3 K C -1.616 174.962 176.600 -0.036 0.000 0.941 3 K CA -0.627 55.608 56.287 -0.087 0.000 0.808 3 K CB 2.405 34.884 32.500 -0.034 0.000 1.265 3 K HN 0.672 nan 8.250 nan 0.000 0.432 4 L N 1.167 122.390 121.223 -0.000 0.000 2.438 4 L HA 0.487 4.827 4.340 -0.001 0.000 0.270 4 L C -0.905 175.995 176.870 0.049 0.000 0.972 4 L CA -0.649 54.208 54.840 0.028 0.000 0.831 4 L CB 2.147 44.221 42.059 0.025 0.000 1.273 4 L HN 0.619 nan 8.230 nan 0.000 0.405 5 E N 2.211 122.437 120.200 0.044 0.000 2.186 5 E HA 0.339 4.688 4.350 -0.001 0.000 0.255 5 E C -1.050 175.599 176.600 0.082 0.000 0.881 5 E CA -0.647 55.790 56.400 0.062 0.000 0.752 5 E CB 1.320 31.046 29.700 0.042 0.000 1.176 5 E HN 0.528 nan 8.360 nan 0.000 0.421 6 E N 1.403 121.678 120.200 0.124 0.000 2.383 6 E HA 0.250 4.599 4.350 -0.001 0.000 0.264 6 E C -0.457 176.219 176.600 0.127 0.000 1.050 6 E CA -0.054 56.454 56.400 0.181 0.000 0.896 6 E CB 1.227 31.085 29.700 0.264 0.000 0.982 6 E HN 0.427 nan 8.360 nan 0.000 0.424 7 S N 0.108 115.882 115.700 0.124 0.000 2.651 7 S HA 0.755 5.224 4.470 -0.001 0.000 0.279 7 S C 0.636 175.265 174.600 0.047 0.000 1.148 7 S CA -0.455 57.785 58.200 0.068 0.000 0.837 7 S CB 1.697 64.927 63.200 0.049 0.000 1.138 7 S HN 0.996 nan 8.310 nan 0.000 0.478 8 G N -0.634 108.167 108.800 0.001 0.000 2.179 8 G HA2 0.011 3.970 3.960 -0.001 0.000 0.220 8 G HA3 0.011 3.970 3.960 -0.001 0.000 0.220 8 G C 0.661 175.514 174.900 -0.080 0.000 0.990 8 G CA 0.255 45.332 45.100 -0.039 0.000 0.646 8 G HN 1.401 nan 8.290 nan 0.000 0.517 9 G N -0.579 108.180 108.800 -0.068 0.000 2.504 9 G HA2 0.769 4.729 3.960 -0.001 0.000 0.257 9 G HA3 0.769 4.729 3.960 -0.001 0.000 0.257 9 G C 1.138 175.989 174.900 -0.081 0.000 1.451 9 G CA 1.342 46.387 45.100 -0.092 0.000 1.059 9 G HN 2.017 nan 8.290 nan 0.000 0.550 10 G N -2.004 106.751 108.800 -0.075 0.000 2.548 10 G HA2 -0.012 3.947 3.960 -0.001 0.000 0.208 10 G HA3 -0.012 3.947 3.960 -0.001 0.000 0.208 10 G C -0.354 174.511 174.900 -0.057 0.000 1.308 10 G CA -0.246 44.811 45.100 -0.072 0.000 0.924 10 G HN 1.105 nan 8.290 nan 0.000 0.540 11 L N 0.871 122.074 121.223 -0.035 0.000 2.410 11 L HA 0.561 4.900 4.340 -0.001 0.000 0.273 11 L C 0.471 177.342 176.870 0.001 0.000 1.152 11 L CA 0.152 54.999 54.840 0.011 0.000 0.855 11 L CB 0.350 42.446 42.059 0.061 0.000 1.129 11 L HN 1.038 nan 8.230 nan 0.000 0.463 12 V N 2.953 122.873 119.914 0.010 0.000 2.888 12 V HA 0.396 4.515 4.120 -0.001 0.000 0.309 12 V C -0.500 175.612 176.094 0.030 0.000 1.114 12 V CA -1.140 61.160 62.300 -0.000 0.000 0.940 12 V CB 1.625 33.426 31.823 -0.037 0.000 1.021 12 V HN 0.836 nan 8.190 nan 0.000 0.426 13 Q N 2.746 122.562 119.800 0.027 0.000 2.340 13 Q HA 0.554 4.893 4.340 -0.001 0.000 0.249 13 Q C -2.672 173.344 176.000 0.027 0.000 0.957 13 Q CA -1.607 54.216 55.803 0.034 0.000 0.882 13 Q CB 0.323 29.075 28.738 0.024 0.000 1.235 13 Q HN 0.515 nan 8.270 nan 0.000 0.439 14 P HA -0.007 nan 4.420 nan 0.000 0.264 14 P C 0.482 177.793 177.300 0.019 0.000 1.183 14 P CA 1.531 64.650 63.100 0.031 0.000 0.763 14 P CB 0.442 32.160 31.700 0.030 0.000 0.807 15 G N 1.789 110.601 108.800 0.020 0.000 2.162 15 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.260 15 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.260 15 G C 0.694 175.595 174.900 0.002 0.000 0.976 15 G CA -0.005 45.102 45.100 0.011 0.000 0.655 15 G HN 0.873 nan 8.290 nan 0.000 0.533 16 G N -0.394 108.405 108.800 -0.002 0.000 2.489 16 G HA2 0.707 4.666 3.960 -0.001 0.000 0.271 16 G HA3 0.707 4.666 3.960 -0.001 0.000 0.271 16 G C 0.354 175.233 174.900 -0.036 0.000 1.427 16 G CA 0.887 45.976 45.100 -0.019 0.000 1.057 16 G HN 1.823 nan 8.290 nan 0.000 0.532 17 S N -1.911 113.752 115.700 -0.062 0.000 2.546 17 S HA 0.712 5.181 4.470 -0.001 0.000 0.274 17 S C -0.763 173.759 174.600 -0.132 0.000 1.121 17 S CA -0.690 57.452 58.200 -0.097 0.000 0.887 17 S CB 1.916 65.065 63.200 -0.085 0.000 1.094 17 S HN 1.045 nan 8.310 nan 0.000 0.474 18 M N 2.289 121.770 119.600 -0.199 0.000 2.413 18 M HA 0.520 5.000 4.480 -0.001 0.000 0.287 18 M C -2.243 173.888 176.300 -0.282 0.000 1.186 18 M CA -0.407 54.760 55.300 -0.222 0.000 0.927 18 M CB 2.081 34.537 32.600 -0.240 0.000 1.715 18 M HN 0.896 nan 8.290 nan 0.000 0.478 19 K N 5.083 125.344 120.400 -0.231 0.000 2.323 19 K HA 0.598 4.917 4.320 -0.001 0.000 0.259 19 K C -1.819 174.658 176.600 -0.206 0.000 0.947 19 K CA -0.591 55.556 56.287 -0.233 0.000 0.819 19 K CB 1.273 33.666 32.500 -0.178 0.000 1.109 19 K HN 0.823 nan 8.250 nan 0.000 0.429 20 L N 2.602 123.659 121.223 -0.276 0.000 2.312 20 L HA 0.337 4.676 4.340 -0.001 0.000 0.281 20 L C 0.049 176.978 176.870 0.099 0.000 1.070 20 L CA -0.587 54.141 54.840 -0.187 0.000 0.805 20 L CB 1.752 43.498 42.059 -0.522 0.000 1.174 20 L HN 0.638 nan 8.230 nan 0.000 0.434 21 S N 0.992 116.830 115.700 0.231 0.000 2.568 21 S HA 0.554 5.023 4.470 -0.001 0.000 0.302 21 S C -1.029 173.772 174.600 0.335 0.000 1.082 21 S CA -0.545 57.872 58.200 0.362 0.000 1.009 21 S CB 2.069 65.436 63.200 0.278 0.000 1.069 21 S HN 0.728 nan 8.310 nan 0.000 0.500 22 c N 2.653 121.358 118.600 0.175 0.000 2.516 22 c HA 0.819 5.389 4.570 -0.001 0.000 0.338 22 c C -0.365 173.667 174.090 -0.096 0.000 1.132 22 c CA -0.463 55.894 56.329 0.046 0.000 1.310 22 c CB -0.461 42.016 42.510 -0.055 0.000 1.898 22 c HN 0.950 nan 8.230 nan 0.000 0.452 23 A N 4.598 127.383 122.820 -0.058 0.000 2.260 23 A HA 0.837 5.157 4.320 -0.001 0.000 0.314 23 A C 0.140 177.684 177.584 -0.068 0.000 1.257 23 A CA 0.137 52.112 52.037 -0.104 0.000 0.871 23 A CB 0.684 19.657 19.000 -0.045 0.000 1.166 23 A HN 1.883 nan 8.150 nan 0.000 0.522 24 A N 2.295 125.052 122.820 -0.105 0.000 2.325 24 A HA 0.852 5.171 4.320 -0.001 0.000 0.333 24 A C 0.280 177.912 177.584 0.079 0.000 1.155 24 A CA 0.102 52.191 52.037 0.088 0.000 0.814 24 A CB 0.827 20.042 19.000 0.359 0.000 1.206 24 A HN 2.006 nan 8.150 nan 0.000 0.482 25 S N -0.046 115.734 115.700 0.133 0.000 2.588 25 S HA 0.721 5.190 4.470 -0.001 0.000 0.275 25 S C 0.294 174.994 174.600 0.167 0.000 1.130 25 S CA 0.141 58.408 58.200 0.112 0.000 0.855 25 S CB 1.311 64.534 63.200 0.039 0.000 1.116 25 S HN 2.648 nan 8.310 nan 0.000 0.472 26 G N 0.613 109.504 108.800 0.152 0.000 2.132 26 G HA2 0.061 4.021 3.960 -0.001 0.000 0.228 26 G HA3 0.061 4.021 3.960 -0.001 0.000 0.228 26 G C -0.328 174.700 174.900 0.215 0.000 1.000 26 G CA 0.392 45.556 45.100 0.107 0.000 0.693 26 G HN 2.091 nan 8.290 nan 0.000 0.515 27 F N -2.819 117.096 119.950 -0.058 0.000 2.770 27 F HA 0.679 5.205 4.527 -0.001 0.000 0.313 27 F C -0.258 175.572 175.800 0.049 0.000 1.154 27 F CA -1.414 56.563 58.000 -0.039 0.000 0.923 27 F CB 0.344 39.279 39.000 -0.109 0.000 1.301 27 F HN 0.053 nan 8.300 nan 0.000 0.449 28 T N 3.678 118.108 114.554 -0.207 0.000 2.933 28 T HA 0.055 4.404 4.350 -0.001 0.000 0.263 28 T C 0.876 175.290 174.700 -0.478 0.000 0.925 28 T CA 0.349 62.308 62.100 -0.235 0.000 1.156 28 T CB -0.864 67.972 68.868 -0.054 0.000 0.916 28 T HN 0.565 nan 8.240 nan 0.000 0.601 29 F N 3.617 123.223 119.950 -0.573 0.000 2.216 29 F HA -0.152 4.374 4.527 -0.001 0.000 0.300 29 F C 2.348 178.008 175.800 -0.233 0.000 1.085 29 F CA 1.623 59.291 58.000 -0.553 0.000 1.326 29 F CB -0.164 38.648 39.000 -0.313 0.000 1.027 29 F HN 0.549 nan 8.300 nan 0.000 0.497 30 S N -1.417 114.177 115.700 -0.177 0.000 2.607 30 S HA -0.080 4.389 4.470 -0.001 0.000 0.224 30 S C 1.313 175.824 174.600 -0.147 0.000 0.969 30 S CA 0.832 58.940 58.200 -0.153 0.000 0.927 30 S CB -0.447 62.764 63.200 0.018 0.000 0.772 30 S HN 0.395 nan 8.310 nan 0.000 0.533 31 D N 1.773 122.098 120.400 -0.126 0.000 2.354 31 D HA 0.358 4.997 4.640 -0.001 0.000 0.209 31 D C 0.582 176.865 176.300 -0.028 0.000 1.015 31 D CA 0.295 54.297 54.000 0.004 0.000 0.867 31 D CB 0.428 41.343 40.800 0.191 0.000 0.933 31 D HN 0.561 nan 8.370 nan 0.000 0.520 32 A N 0.678 123.433 122.820 -0.108 0.000 2.328 32 A HA 0.365 4.684 4.320 -0.001 0.000 0.284 32 A C -0.497 177.061 177.584 -0.043 0.000 1.160 32 A CA -0.524 51.505 52.037 -0.014 0.000 0.818 32 A CB 0.299 19.401 19.000 0.169 0.000 1.087 32 A HN -0.020 nan 8.150 nan 0.000 0.504 33 W N 2.308 123.384 121.300 -0.373 0.000 2.190 33 W HA 0.492 5.151 4.660 -0.001 0.000 0.330 33 W C 0.133 176.507 176.519 -0.242 0.000 1.299 33 W CA -0.736 56.437 57.345 -0.286 0.000 1.215 33 W CB 0.084 29.369 29.460 -0.293 0.000 1.147 33 W HN 0.399 nan 8.180 nan 0.000 0.563 34 M N 2.249 121.850 119.600 0.001 0.000 2.664 34 M HA 0.417 4.896 4.480 -0.001 0.000 0.314 34 M C -1.106 175.120 176.300 -0.123 0.000 1.200 34 M CA -0.797 54.439 55.300 -0.107 0.000 0.916 34 M CB 1.918 34.455 32.600 -0.104 0.000 1.717 34 M HN 0.306 nan 8.290 nan 0.000 0.470 35 D N -0.149 120.090 120.400 -0.268 0.000 2.756 35 D HA 0.548 5.187 4.640 -0.001 0.000 0.226 35 D C -1.758 174.418 176.300 -0.207 0.000 1.186 35 D CA -0.123 53.807 54.000 -0.115 0.000 0.845 35 D CB 1.758 42.396 40.800 -0.271 0.000 1.610 35 D HN 0.407 nan 8.370 nan 0.000 0.465 36 W N 1.329 122.666 121.300 0.062 0.000 2.520 36 W HA 0.670 5.330 4.660 -0.000 0.000 0.323 36 W C -0.903 175.688 176.519 0.120 0.000 1.062 36 W CA -0.658 56.743 57.345 0.095 0.000 1.215 36 W CB 1.601 31.129 29.460 0.113 0.000 1.340 36 W HN 0.014 nan 8.180 nan 0.000 0.516 37 V N 4.924 125.116 119.914 0.464 0.000 2.612 37 V HA 0.489 4.608 4.120 -0.001 0.000 0.301 37 V C -0.211 176.119 176.094 0.393 0.000 1.059 37 V CA -1.185 61.381 62.300 0.444 0.000 0.886 37 V CB 1.387 33.548 31.823 0.565 0.000 1.007 37 V HN 0.548 nan 8.190 nan 0.000 0.426 38 R N 4.402 124.972 120.500 0.117 0.000 2.732 38 R HA 0.752 5.091 4.340 -0.001 0.000 0.278 38 R C -1.225 175.058 176.300 -0.028 0.000 0.976 38 R CA -0.660 55.311 56.100 -0.215 0.000 0.963 38 R CB 2.607 32.312 30.300 -0.992 0.000 1.150 38 R HN 0.778 nan 8.270 nan 0.000 0.478 39 Q N 1.368 121.137 119.800 -0.053 0.000 2.372 39 Q HA 0.454 4.793 4.340 -0.001 0.000 0.273 39 Q C -1.745 174.267 176.000 0.021 0.000 1.078 39 Q CA -0.618 55.221 55.803 0.060 0.000 0.806 39 Q CB 2.168 31.023 28.738 0.195 0.000 1.332 39 Q HN 0.931 nan 8.270 nan 0.000 0.435 40 S N 1.701 117.428 115.700 0.045 0.000 2.550 40 S HA 0.485 4.954 4.470 -0.001 0.000 0.270 40 S C -2.508 172.125 174.600 0.055 0.000 1.145 40 S CA -1.081 57.147 58.200 0.048 0.000 0.852 40 S CB 1.560 64.787 63.200 0.044 0.000 1.119 40 S HN 0.514 nan 8.310 nan 0.000 0.465 41 P HA -0.117 nan 4.420 nan 0.000 0.216 41 P C 0.814 178.142 177.300 0.047 0.000 1.153 41 P CA 1.541 64.672 63.100 0.052 0.000 0.858 41 P CB 0.067 31.800 31.700 0.055 0.000 0.789 42 E N -0.169 120.060 120.200 0.047 0.000 2.004 42 E HA -0.086 4.264 4.350 -0.001 0.000 0.194 42 E C 1.973 178.598 176.600 0.042 0.000 0.981 42 E CA 0.906 57.332 56.400 0.043 0.000 0.842 42 E CB -0.965 28.760 29.700 0.042 0.000 0.796 42 E HN -0.026 nan 8.360 nan 0.000 0.477 43 K N 0.434 120.860 120.400 0.043 0.000 2.286 43 K HA -0.093 4.226 4.320 -0.001 0.000 0.203 43 K C 1.019 177.650 176.600 0.052 0.000 1.045 43 K CA 0.994 57.307 56.287 0.045 0.000 0.935 43 K CB -0.540 31.986 32.500 0.043 0.000 0.737 43 K HN 0.343 nan 8.250 nan 0.000 0.460 44 G N 0.646 109.478 108.800 0.054 0.000 2.525 44 G HA2 -0.294 3.665 3.960 -0.001 0.000 0.248 44 G HA3 -0.294 3.665 3.960 -0.001 0.000 0.248 44 G C -0.823 174.128 174.900 0.085 0.000 1.238 44 G CA -0.336 44.802 45.100 0.062 0.000 0.926 44 G HN 0.139 nan 8.290 nan 0.000 0.574 45 L N 2.414 123.698 121.223 0.102 0.000 2.369 45 L HA 0.479 4.819 4.340 -0.001 0.000 0.279 45 L C 0.609 177.573 176.870 0.156 0.000 1.108 45 L CA 0.270 55.202 54.840 0.153 0.000 0.852 45 L CB 0.351 42.500 42.059 0.150 0.000 1.169 45 L HN 0.654 nan 8.230 nan 0.000 0.452 46 E N 3.195 123.497 120.200 0.171 0.000 2.216 46 E HA 0.188 4.537 4.350 -0.001 0.000 0.260 46 E C -1.237 175.523 176.600 0.266 0.000 0.880 46 E CA -0.853 55.660 56.400 0.190 0.000 0.765 46 E CB 0.821 30.595 29.700 0.124 0.000 1.174 46 E HN 0.438 nan 8.360 nan 0.000 0.417 47 W N 4.456 125.854 121.300 0.162 0.000 2.257 47 W HA 0.100 4.760 4.660 -0.001 0.000 0.337 47 W C -0.260 176.402 176.519 0.239 0.000 1.321 47 W CA 0.172 57.655 57.345 0.230 0.000 1.267 47 W CB 0.715 30.297 29.460 0.205 0.000 1.187 47 W HN 0.432 nan 8.180 nan 0.000 0.565 48 V N 4.656 124.242 119.914 -0.547 0.000 2.806 48 V HA 0.461 4.580 4.120 -0.001 0.000 0.239 48 V C 0.751 176.263 176.094 -0.971 0.000 1.113 48 V CA 0.836 62.843 62.300 -0.488 0.000 1.137 48 V CB -0.721 31.117 31.823 0.025 0.000 0.865 48 V HN 0.779 nan 8.190 nan 0.000 0.482 49 A N 0.053 122.225 122.820 -1.080 0.000 2.582 49 A HA 0.651 4.970 4.320 -0.001 0.000 0.297 49 A C -1.183 176.479 177.584 0.130 0.000 1.059 49 A CA -0.412 51.364 52.037 -0.435 0.000 0.705 49 A CB 1.457 20.519 19.000 0.103 0.000 1.279 49 A HN 0.236 nan 8.150 nan 0.000 0.404 50 E N 1.671 122.159 120.200 0.480 0.000 2.222 50 E HA 0.688 5.037 4.350 -0.001 0.000 0.267 50 E C -1.764 174.945 176.600 0.182 0.000 0.884 50 E CA -0.555 56.109 56.400 0.441 0.000 0.764 50 E CB 1.628 31.667 29.700 0.564 0.000 1.169 50 E HN 0.700 nan 8.360 nan 0.000 0.413 51 I N 4.504 125.121 120.570 0.078 0.000 2.418 51 I HA 0.394 4.563 4.170 -0.001 0.000 0.287 51 I C -0.099 175.932 176.117 -0.142 0.000 1.008 51 I CA -0.663 60.617 61.300 -0.034 0.000 1.104 51 I CB 0.799 38.797 38.000 -0.004 0.000 1.264 51 I HN 0.582 nan 8.210 nan 0.000 0.438 52 R N 3.946 124.245 120.500 -0.336 0.000 2.738 52 R HA 0.326 4.665 4.340 -0.001 0.000 0.275 52 R C 0.372 176.480 176.300 -0.319 0.000 1.121 52 R CA -0.366 55.286 56.100 -0.747 0.000 1.207 52 R CB 0.619 30.250 30.300 -1.115 0.000 1.141 52 R HN 0.737 nan 8.270 nan 0.000 0.571 53 S N 0.089 115.576 115.700 -0.356 0.000 2.655 53 S HA 0.104 4.573 4.470 -0.001 0.000 0.265 53 S C 1.040 175.424 174.600 -0.360 0.000 1.240 53 S CA -0.717 57.401 58.200 -0.137 0.000 0.986 53 S CB 1.179 64.374 63.200 -0.008 0.000 0.985 53 S HN 0.541 nan 8.310 nan 0.000 0.562 54 K N 0.136 120.259 120.400 -0.461 0.000 2.034 54 K HA -0.152 4.167 4.320 -0.001 0.000 0.214 54 K C 2.004 178.385 176.600 -0.366 0.000 1.051 54 K CA 2.121 58.019 56.287 -0.649 0.000 0.931 54 K CB -1.125 31.200 32.500 -0.293 0.000 0.715 54 K HN 0.648 nan 8.250 nan 0.000 0.446 55 V N -0.785 119.016 119.914 -0.188 0.000 2.594 55 V HA -0.156 3.964 4.120 -0.001 0.000 0.253 55 V C 1.054 177.093 176.094 -0.093 0.000 1.069 55 V CA 1.808 64.047 62.300 -0.102 0.000 1.082 55 V CB -0.533 31.273 31.823 -0.030 0.000 0.680 55 V HN 0.278 nan 8.190 nan 0.000 0.469 56 N N 1.163 119.785 118.700 -0.130 0.000 2.295 56 N HA 0.110 4.849 4.740 -0.001 0.000 0.221 56 N C 0.082 175.446 175.510 -0.244 0.000 1.129 56 N CA 0.411 53.366 53.050 -0.159 0.000 0.836 56 N CB -0.038 38.339 38.487 -0.185 0.000 1.040 56 N HN 0.605 nan 8.380 nan 0.000 0.494 57 N N 0.438 118.993 118.700 -0.242 0.000 2.800 57 N HA -0.213 4.526 4.740 -0.001 0.000 0.250 57 N C -0.629 174.807 175.510 -0.124 0.000 1.078 57 N CA 0.752 53.687 53.050 -0.191 0.000 0.804 57 N CB -1.759 36.659 38.487 -0.115 0.000 1.135 57 N HN 0.618 nan 8.380 nan 0.000 0.565 58 H N -2.043 116.916 119.070 -0.185 0.000 2.820 58 H HA -0.195 4.361 4.556 -0.001 0.000 0.295 58 H C 0.860 176.068 175.328 -0.200 0.000 1.187 58 H CA 0.390 56.328 56.048 -0.183 0.000 1.144 58 H CB -1.300 28.400 29.762 -0.103 0.000 1.354 58 H HN 0.587 nan 8.280 nan 0.000 0.395 59 A N 0.828 123.554 122.820 -0.157 0.000 2.565 59 A HA 0.349 4.668 4.320 -0.001 0.000 0.237 59 A C 0.621 178.093 177.584 -0.187 0.000 1.053 59 A CA 0.409 52.335 52.037 -0.186 0.000 0.755 59 A CB 0.300 19.179 19.000 -0.201 0.000 0.980 59 A HN 0.395 nan 8.150 nan 0.000 0.506 60 I N 2.279 122.701 120.570 -0.247 0.000 2.530 60 I HA 0.409 4.579 4.170 -0.001 0.000 0.297 60 I C -0.159 175.711 176.117 -0.411 0.000 1.011 60 I CA -0.355 60.785 61.300 -0.267 0.000 1.107 60 I CB 1.652 39.471 38.000 -0.303 0.000 1.285 60 I HN 0.705 nan 8.210 nan 0.000 0.436 61 H N 4.590 123.572 119.070 -0.148 0.000 2.851 61 H HA 0.431 4.987 4.556 -0.001 0.000 0.372 61 H C -1.595 173.728 175.328 -0.009 0.000 1.158 61 H CA -0.566 55.497 56.048 0.025 0.000 1.159 61 H CB 2.472 32.416 29.762 0.305 0.000 1.757 61 H HN 0.330 nan 8.280 nan 0.000 0.546 62 Y N -0.084 120.435 120.300 0.365 0.000 2.485 62 Y HA 0.444 4.994 4.550 -0.000 0.000 0.345 62 Y C 0.375 176.338 175.900 0.105 0.000 0.998 62 Y CA -0.908 57.236 58.100 0.073 0.000 1.059 62 Y CB 1.645 40.135 38.460 0.049 0.000 1.234 62 Y HN 0.728 nan 8.280 nan 0.000 0.461 63 A N 2.247 125.058 122.820 -0.014 0.000 2.498 63 A HA 0.120 4.439 4.320 -0.001 0.000 0.239 63 A C 1.415 179.068 177.584 0.115 0.000 1.068 63 A CA -0.220 51.892 52.037 0.124 0.000 0.766 63 A CB 0.264 19.251 19.000 -0.022 0.000 1.003 63 A HN 0.889 nan 8.150 nan 0.000 0.497 64 E N 1.674 121.960 120.200 0.143 0.000 2.023 64 E HA -0.153 4.197 4.350 -0.001 0.000 0.196 64 E C 1.984 178.580 176.600 -0.007 0.000 1.003 64 E CA 1.927 58.375 56.400 0.081 0.000 0.809 64 E CB -0.375 29.378 29.700 0.089 0.000 0.755 64 E HN 0.852 nan 8.360 nan 0.000 0.449 65 S N -0.204 115.483 115.700 -0.022 0.000 2.751 65 S HA -0.064 4.405 4.470 -0.001 0.000 0.248 65 S C 1.357 175.832 174.600 -0.209 0.000 0.979 65 S CA 0.447 58.595 58.200 -0.086 0.000 0.987 65 S CB -0.014 63.151 63.200 -0.058 0.000 0.777 65 S HN 0.057 nan 8.310 nan 0.000 0.544 66 V N -0.895 118.873 119.914 -0.243 0.000 3.400 66 V HA 0.212 4.331 4.120 -0.001 0.000 0.281 66 V C 0.584 176.430 176.094 -0.413 0.000 1.617 66 V CA -0.255 61.761 62.300 -0.474 0.000 1.044 66 V CB 0.484 32.003 31.823 -0.508 0.000 0.858 66 V HN 0.253 nan 8.190 nan 0.000 0.425 67 K N 0.837 121.084 120.400 -0.256 0.000 2.436 67 K HA 0.322 4.641 4.320 -0.001 0.000 0.275 67 K C 1.318 177.797 176.600 -0.202 0.000 0.999 67 K CA 1.205 57.348 56.287 -0.240 0.000 0.980 67 K CB 0.795 33.255 32.500 -0.067 0.000 0.919 67 K HN 0.483 nan 8.250 nan 0.000 0.484 68 G N 3.623 112.305 108.800 -0.197 0.000 2.253 68 G HA2 -0.309 3.650 3.960 -0.001 0.000 0.251 68 G HA3 -0.309 3.650 3.960 -0.001 0.000 0.251 68 G C 0.922 175.761 174.900 -0.102 0.000 0.998 68 G CA 0.536 45.566 45.100 -0.116 0.000 0.621 68 G HN 0.699 nan 8.290 nan 0.000 0.524 69 R N -1.452 118.969 120.500 -0.131 0.000 2.243 69 R HA 0.405 4.745 4.340 -0.001 0.000 0.193 69 R C 0.068 176.522 176.300 0.257 0.000 0.933 69 R CA 0.198 56.299 56.100 0.001 0.000 1.105 69 R CB 0.420 30.669 30.300 -0.086 0.000 1.169 69 R HN 0.231 nan 8.270 nan 0.000 0.599 70 F N 1.716 121.505 119.950 -0.269 0.000 2.443 70 F HA 0.386 4.912 4.527 -0.001 0.000 0.335 70 F C 0.609 176.224 175.800 -0.309 0.000 1.104 70 F CA -1.580 56.267 58.000 -0.255 0.000 1.013 70 F CB 1.781 40.645 39.000 -0.227 0.000 1.136 70 F HN -0.152 nan 8.300 nan 0.000 0.470 71 T N 0.457 115.021 114.554 0.017 0.000 2.876 71 T HA 0.729 5.079 4.350 -0.001 0.000 0.289 71 T C -1.288 173.515 174.700 0.172 0.000 1.014 71 T CA -0.803 61.380 62.100 0.138 0.000 0.986 71 T CB 1.738 70.661 68.868 0.092 0.000 1.021 71 T HN 0.519 nan 8.240 nan 0.000 0.458 72 V N 2.810 122.910 119.914 0.310 0.000 2.628 72 V HA 0.915 5.034 4.120 -0.001 0.000 0.306 72 V C -0.505 175.712 176.094 0.205 0.000 1.045 72 V CA 0.162 62.616 62.300 0.257 0.000 0.905 72 V CB 1.781 33.785 31.823 0.300 0.000 0.997 72 V HN 1.527 nan 8.190 nan 0.000 0.436 73 S N 6.141 121.986 115.700 0.241 0.000 2.672 73 S HA 0.790 5.259 4.470 -0.001 0.000 0.271 73 S C -0.961 173.760 174.600 0.202 0.000 1.171 73 S CA -1.101 57.213 58.200 0.189 0.000 0.817 73 S CB 2.014 65.324 63.200 0.184 0.000 1.150 73 S HN 1.201 nan 8.310 nan 0.000 0.478 74 R N -0.145 120.422 120.500 0.111 0.000 2.836 74 R HA 0.721 5.061 4.340 -0.001 0.000 0.269 74 R C -2.154 174.224 176.300 0.130 0.000 1.010 74 R CA -0.732 55.418 56.100 0.084 0.000 0.930 74 R CB 1.569 31.953 30.300 0.142 0.000 1.218 74 R HN 0.608 nan 8.270 nan 0.000 0.473 75 D N 0.516 120.983 120.400 0.113 0.000 2.469 75 D HA 0.163 4.802 4.640 -0.001 0.000 0.251 75 D C -0.389 175.984 176.300 0.121 0.000 1.173 75 D CA -0.357 53.719 54.000 0.126 0.000 0.882 75 D CB 1.671 42.566 40.800 0.160 0.000 1.129 75 D HN 0.473 nan 8.370 nan 0.000 0.549 76 D N 0.971 121.500 120.400 0.215 0.000 2.084 76 D HA -0.192 4.447 4.640 -0.001 0.000 0.194 76 D C 2.048 178.432 176.300 0.140 0.000 0.990 76 D CA 1.416 55.599 54.000 0.305 0.000 0.826 76 D CB -0.126 40.829 40.800 0.259 0.000 0.971 76 D HN 0.513 nan 8.370 nan 0.000 0.453 77 S N 0.551 116.303 115.700 0.087 0.000 2.392 77 S HA -0.209 4.260 4.470 -0.001 0.000 0.232 77 S C 1.515 176.114 174.600 -0.001 0.000 1.041 77 S CA 1.149 59.374 58.200 0.043 0.000 1.026 77 S CB -0.219 63.005 63.200 0.040 0.000 0.845 77 S HN 0.143 nan 8.310 nan 0.000 0.465 78 K N 0.820 121.199 120.400 -0.035 0.000 2.404 78 K HA 0.271 4.590 4.320 -0.001 0.000 0.194 78 K C 0.328 176.774 176.600 -0.257 0.000 1.023 78 K CA 0.459 56.690 56.287 -0.092 0.000 1.094 78 K CB 0.086 32.567 32.500 -0.031 0.000 0.841 78 K HN 0.393 nan 8.250 nan 0.000 0.523 79 S N 1.415 116.872 115.700 -0.405 0.000 3.550 79 S HA -0.120 4.349 4.470 -0.001 0.000 0.372 79 S C -0.449 173.292 174.600 -1.432 0.000 0.966 79 S CA 0.599 58.212 58.200 -0.978 0.000 1.229 79 S CB -1.109 61.844 63.200 -0.411 0.000 0.917 79 S HN 0.353 nan 8.310 nan 0.000 0.496 80 S N -0.483 114.326 115.700 -1.486 0.000 2.556 80 S HA 0.778 5.247 4.470 -0.001 0.000 0.271 80 S C -0.587 173.590 174.600 -0.706 0.000 1.135 80 S CA -0.674 56.971 58.200 -0.925 0.000 0.858 80 S CB 2.487 65.330 63.200 -0.594 0.000 1.114 80 S HN 0.435 nan 8.310 nan 0.000 0.468 81 V N 2.237 121.821 119.914 -0.549 0.000 2.962 81 V HA 0.798 4.917 4.120 -0.001 0.000 0.313 81 V C -2.164 173.742 176.094 -0.314 0.000 1.099 81 V CA -0.516 61.617 62.300 -0.279 0.000 0.971 81 V CB 1.732 33.603 31.823 0.080 0.000 1.028 81 V HN 0.916 nan 8.190 nan 0.000 0.430 82 Y N 4.385 124.917 120.300 0.387 0.000 2.581 82 Y HA 0.659 5.209 4.550 -0.001 0.000 0.345 82 Y C -0.481 175.489 175.900 0.117 0.000 1.036 82 Y CA -1.011 57.257 58.100 0.279 0.000 1.042 82 Y CB 2.087 40.596 38.460 0.082 0.000 1.289 82 Y HN 0.412 nan 8.280 nan 0.000 0.471 83 L N 2.702 123.836 121.223 -0.148 0.000 2.427 83 L HA 0.360 4.699 4.340 -0.001 0.000 0.264 83 L C -1.132 175.485 176.870 -0.421 0.000 0.989 83 L CA -0.696 53.836 54.840 -0.514 0.000 0.865 83 L CB 1.420 42.707 42.059 -1.287 0.000 1.209 83 L HN 0.668 nan 8.230 nan 0.000 0.430 84 Q N 5.079 124.722 119.800 -0.260 0.000 2.361 84 Q HA 0.355 4.695 4.340 -0.001 0.000 0.250 84 Q C -0.602 175.166 176.000 -0.386 0.000 1.023 84 Q CA 0.114 55.758 55.803 -0.266 0.000 0.915 84 Q CB 1.056 29.708 28.738 -0.143 0.000 1.238 84 Q HN 0.584 nan 8.270 nan 0.000 0.451 85 M N 3.418 122.673 119.600 -0.575 0.000 2.144 85 M HA 0.349 4.828 4.480 -0.001 0.000 0.356 85 M C -0.044 176.093 176.300 -0.271 0.000 1.217 85 M CA -0.319 54.525 55.300 -0.760 0.000 1.087 85 M CB 0.835 32.731 32.600 -1.175 0.000 1.609 85 M HN 0.285 nan 8.290 nan 0.000 0.467 86 N N 0.593 119.276 118.700 -0.028 0.000 2.381 86 N HA 0.360 5.099 4.740 -0.001 0.000 0.294 86 N C -0.508 175.063 175.510 0.101 0.000 1.216 86 N CA -0.469 52.594 53.050 0.022 0.000 0.803 86 N CB 1.628 40.116 38.487 0.002 0.000 1.372 86 N HN 0.741 nan 8.380 nan 0.000 0.500 87 S N -0.414 115.312 115.700 0.043 0.000 3.336 87 S HA -0.189 4.281 4.470 -0.001 0.000 0.362 87 S C 0.183 174.826 174.600 0.071 0.000 0.941 87 S CA -0.045 58.178 58.200 0.039 0.000 1.297 87 S CB -1.440 61.770 63.200 0.016 0.000 0.915 87 S HN 0.436 nan 8.310 nan 0.000 0.527 88 L N 1.682 122.954 121.223 0.082 0.000 2.453 88 L HA 0.332 4.672 4.340 -0.001 0.000 0.272 88 L C 1.211 178.125 176.870 0.074 0.000 1.182 88 L CA 1.037 55.945 54.840 0.114 0.000 0.858 88 L CB 0.276 42.374 42.059 0.066 0.000 1.120 88 L HN 0.551 nan 8.230 nan 0.000 0.474 89 R N 2.059 122.606 120.500 0.079 0.000 2.787 89 R HA 0.525 4.864 4.340 -0.001 0.000 0.271 89 R C 0.892 177.235 176.300 0.071 0.000 0.993 89 R CA -0.308 55.824 56.100 0.054 0.000 0.993 89 R CB 1.091 31.409 30.300 0.030 0.000 1.155 89 R HN 0.706 nan 8.270 nan 0.000 0.486 90 A N 1.262 124.119 122.820 0.061 0.000 1.978 90 A HA -0.186 4.134 4.320 -0.001 0.000 0.220 90 A C 1.284 178.919 177.584 0.085 0.000 1.170 90 A CA 1.595 53.676 52.037 0.074 0.000 0.636 90 A CB -0.293 18.745 19.000 0.063 0.000 0.810 90 A HN 0.724 nan 8.150 nan 0.000 0.448 91 E N 0.786 121.028 120.200 0.071 0.000 2.478 91 E HA -0.044 4.305 4.350 -0.001 0.000 0.198 91 E C 0.699 177.358 176.600 0.099 0.000 1.046 91 E CA 0.733 57.175 56.400 0.070 0.000 0.870 91 E CB -0.187 29.539 29.700 0.043 0.000 0.818 91 E HN 0.569 nan 8.360 nan 0.000 0.527 92 D N 0.433 120.917 120.400 0.140 0.000 2.363 92 D HA -0.030 4.609 4.640 -0.001 0.000 0.226 92 D C 0.002 176.486 176.300 0.307 0.000 1.020 92 D CA 0.436 54.588 54.000 0.254 0.000 0.892 92 D CB -0.154 40.854 40.800 0.345 0.000 0.900 92 D HN 0.059 nan 8.370 nan 0.000 0.531 93 T N 0.805 115.480 114.554 0.202 0.000 2.934 93 T HA 0.422 4.771 4.350 -0.001 0.000 0.306 93 T C 0.732 175.539 174.700 0.179 0.000 1.042 93 T CA 0.399 62.613 62.100 0.191 0.000 1.145 93 T CB 1.208 70.157 68.868 0.136 0.000 0.982 93 T HN 0.303 nan 8.240 nan 0.000 0.544 94 G N 1.682 110.599 108.800 0.195 0.000 2.353 94 G HA2 0.259 4.218 3.960 -0.001 0.000 0.308 94 G HA3 0.259 4.218 3.960 -0.001 0.000 0.308 94 G C -1.164 173.798 174.900 0.104 0.000 1.418 94 G CA -1.239 43.915 45.100 0.089 0.000 0.966 94 G HN 0.749 nan 8.290 nan 0.000 0.638 95 I N 0.617 121.173 120.570 -0.024 0.000 2.556 95 I HA 0.301 4.471 4.170 -0.001 0.000 0.284 95 I C -0.359 175.622 176.117 -0.227 0.000 1.114 95 I CA -0.013 61.219 61.300 -0.114 0.000 1.418 95 I CB 0.414 38.272 38.000 -0.238 0.000 1.394 95 I HN 0.399 nan 8.210 nan 0.000 0.552 96 Y N 5.592 125.772 120.300 -0.201 0.000 2.377 96 Y HA 0.512 5.061 4.550 -0.002 0.000 0.339 96 Y C -0.751 175.160 175.900 0.019 0.000 1.011 96 Y CA -0.563 57.521 58.100 -0.026 0.000 1.093 96 Y CB 1.533 40.026 38.460 0.056 0.000 1.201 96 Y HN 0.352 nan 8.280 nan 0.000 0.455 97 Y N 1.987 122.601 120.300 0.523 0.000 2.406 97 Y HA 0.439 4.989 4.550 -0.001 0.000 0.340 97 Y C -0.117 175.845 175.900 0.104 0.000 0.975 97 Y CA -1.347 56.957 58.100 0.340 0.000 1.056 97 Y CB 1.372 40.059 38.460 0.378 0.000 1.210 97 Y HN 0.730 nan 8.280 nan 0.000 0.448 98 c N 0.731 119.276 118.600 -0.092 0.000 2.466 98 c HA 0.863 5.432 4.570 -0.001 0.000 0.379 98 c C 0.268 174.127 174.090 -0.385 0.000 1.251 98 c CA -0.518 55.428 56.329 -0.637 0.000 2.263 98 c CB 0.838 42.721 42.510 -1.046 0.000 2.511 98 c HN 0.812 nan 8.230 nan 0.000 0.573 99 S N 1.077 116.456 115.700 -0.534 0.000 2.547 99 S HA 0.822 5.291 4.470 -0.001 0.000 0.281 99 S C -0.373 173.967 174.600 -0.434 0.000 1.118 99 S CA 0.229 58.033 58.200 -0.660 0.000 0.947 99 S CB 1.331 63.850 63.200 -1.136 0.000 1.053 99 S HN 1.680 nan 8.310 nan 0.000 0.482 100 G N 1.894 110.568 108.800 -0.210 0.000 2.524 100 G HA2 0.544 4.504 3.960 -0.001 0.000 0.310 100 G HA3 0.544 4.504 3.960 -0.001 0.000 0.310 100 G C -0.428 174.581 174.900 0.182 0.000 1.279 100 G CA -0.454 44.685 45.100 0.064 0.000 0.974 100 G HN 0.969 nan 8.290 nan 0.000 0.484 101 W N 1.857 123.152 121.300 -0.009 0.000 5.158 101 W HA -0.290 4.369 4.660 -0.001 0.000 0.393 101 W C 0.535 176.908 176.519 -0.245 0.000 1.508 101 W CA 1.085 58.372 57.345 -0.097 0.000 0.901 101 W CB -1.736 27.679 29.460 -0.075 0.000 2.676 101 W HN 1.184 nan 8.180 nan 0.000 1.392 102 S N 0.293 115.818 115.700 -0.291 0.000 3.697 102 S HA -0.223 4.247 4.470 -0.001 0.000 0.388 102 S C 0.186 174.745 174.600 -0.068 0.000 0.941 102 S CA 1.138 59.150 58.200 -0.312 0.000 1.247 102 S CB -2.044 61.050 63.200 -0.177 0.000 0.904 102 S HN 0.889 nan 8.310 nan 0.000 0.518 103 F N -3.986 115.912 119.950 -0.088 0.000 2.844 103 F HA -0.236 4.290 4.527 -0.002 0.000 0.288 103 F C 1.023 176.893 175.800 0.118 0.000 0.732 103 F CA 0.756 58.723 58.000 -0.055 0.000 1.378 103 F CB -1.830 37.247 39.000 0.129 0.000 1.597 103 F HN 0.477 nan 8.300 nan 0.000 0.376 104 L N -0.997 120.231 121.223 0.008 0.000 2.298 104 L HA 0.286 4.625 4.340 -0.001 0.000 0.209 104 L C 0.500 177.215 176.870 -0.258 0.000 1.084 104 L CA 1.427 56.158 54.840 -0.181 0.000 0.816 104 L CB -0.011 41.782 42.059 -0.444 0.000 0.967 104 L HN 0.064 nan 8.230 nan 0.000 0.460 105 Y N -1.937 118.390 120.300 0.044 0.000 2.468 105 Y HA 0.541 5.090 4.550 -0.001 0.000 0.342 105 Y C -1.169 174.685 175.900 -0.077 0.000 1.021 105 Y CA -1.186 56.924 58.100 0.018 0.000 1.079 105 Y CB 1.078 39.447 38.460 -0.152 0.000 1.226 105 Y HN -0.110 nan 8.280 nan 0.000 0.460 106 W N 0.627 121.994 121.300 0.112 0.000 2.957 106 W HA 0.654 5.313 4.660 -0.002 0.000 0.336 106 W C 0.276 176.833 176.519 0.063 0.000 1.087 106 W CA -1.220 56.150 57.345 0.043 0.000 1.235 106 W CB 1.734 31.160 29.460 -0.057 0.000 1.399 106 W HN 0.741 nan 8.180 nan 0.000 0.480 107 G N 1.020 109.980 108.800 0.267 0.000 2.553 107 G HA2 0.288 4.248 3.960 -0.001 0.000 0.278 107 G HA3 0.288 4.248 3.960 -0.001 0.000 0.278 107 G C 0.345 175.458 174.900 0.355 0.000 1.349 107 G CA -0.285 44.964 45.100 0.248 0.000 1.037 107 G HN 0.561 nan 8.290 nan 0.000 0.508 108 Q N -1.121 118.852 119.800 0.287 0.000 2.331 108 Q HA 0.396 4.735 4.340 -0.001 0.000 0.203 108 Q C 1.115 177.329 176.000 0.357 0.000 0.944 108 Q CA 0.439 56.407 55.803 0.274 0.000 0.892 108 Q CB 0.027 28.862 28.738 0.162 0.000 0.983 108 Q HN 1.367 nan 8.270 nan 0.000 0.482 109 G N 0.272 109.286 108.800 0.356 0.000 2.721 109 G HA2 -0.077 3.882 3.960 -0.001 0.000 0.686 109 G HA3 -0.077 3.882 3.960 -0.001 0.000 0.686 109 G C -0.543 174.400 174.900 0.072 0.000 1.236 109 G CA -0.411 44.754 45.100 0.109 0.000 0.786 109 G HN 0.256 nan 8.290 nan 0.000 0.616 110 T N 1.497 116.089 114.554 0.063 0.000 2.841 110 T HA 0.666 5.015 4.350 -0.001 0.000 0.283 110 T C 0.316 175.047 174.700 0.052 0.000 1.000 110 T CA -0.837 61.295 62.100 0.055 0.000 0.977 110 T CB 2.290 71.195 68.868 0.062 0.000 0.979 110 T HN 0.820 nan 8.240 nan 0.000 0.446 111 L N 3.311 124.547 121.223 0.022 0.000 2.281 111 L HA 0.511 4.850 4.340 -0.001 0.000 0.285 111 L C -0.980 175.903 176.870 0.022 0.000 1.074 111 L CA -0.567 54.290 54.840 0.029 0.000 0.817 111 L CB 0.865 42.918 42.059 -0.010 0.000 1.168 111 L HN 0.504 nan 8.230 nan 0.000 0.434 112 V N 4.135 124.097 119.914 0.079 0.000 2.326 112 V HA 0.236 4.355 4.120 -0.001 0.000 0.281 112 V C 0.045 176.175 176.094 0.059 0.000 1.015 112 V CA -0.463 61.846 62.300 0.014 0.000 0.823 112 V CB 1.743 33.501 31.823 -0.110 0.000 1.009 112 V HN 0.776 nan 8.190 nan 0.000 0.436 113 T N 4.693 119.259 114.554 0.020 0.000 2.733 113 T HA 0.365 4.714 4.350 -0.001 0.000 0.294 113 T C 0.016 174.761 174.700 0.074 0.000 0.956 113 T CA -0.301 61.829 62.100 0.050 0.000 0.987 113 T CB 1.135 69.997 68.868 -0.011 0.000 0.920 113 T HN 0.297 nan 8.240 nan 0.000 0.470 114 V N 4.259 124.233 119.914 0.100 0.000 2.304 114 V HA 0.570 4.689 4.120 -0.001 0.000 0.262 114 V C 0.401 176.571 176.094 0.126 0.000 1.061 114 V CA -0.471 61.886 62.300 0.096 0.000 0.872 114 V CB 0.058 31.932 31.823 0.086 0.000 1.077 114 V HN 0.992 nan 8.190 nan 0.000 0.480 115 S N 3.778 119.568 115.700 0.149 0.000 2.618 115 S HA 0.774 5.243 4.470 -0.001 0.000 0.277 115 S C 0.643 175.308 174.600 0.109 0.000 1.138 115 S CA 0.062 58.356 58.200 0.156 0.000 0.844 115 S CB 2.266 65.635 63.200 0.281 0.000 1.127 115 S HN 0.741 nan 8.310 nan 0.000 0.474 116 A N 1.401 124.254 122.820 0.055 0.000 2.072 116 A HA 0.646 4.965 4.320 -0.001 0.000 0.216 116 A C 1.375 178.966 177.584 0.012 0.000 1.156 116 A CA 0.737 52.789 52.037 0.025 0.000 0.701 116 A CB -1.210 17.791 19.000 0.001 0.000 0.816 116 A HN 1.559 nan 8.150 nan 0.000 0.458 117 A N 0.577 123.383 122.820 -0.024 0.000 2.507 117 A HA 0.419 4.738 4.320 -0.001 0.000 0.235 117 A C 0.467 178.084 177.584 0.055 0.000 1.070 117 A CA 0.119 52.107 52.037 -0.082 0.000 0.768 117 A CB 0.217 18.996 19.000 -0.368 0.000 1.011 117 A HN 0.344 nan 8.150 nan 0.000 0.502 118 K N 0.239 120.669 120.400 0.051 0.000 2.393 118 K HA 0.489 4.808 4.320 -0.001 0.000 0.241 118 K C -0.190 176.540 176.600 0.216 0.000 1.055 118 K CA -0.472 55.891 56.287 0.126 0.000 0.951 118 K CB 0.411 32.956 32.500 0.075 0.000 1.285 118 K HN 0.641 nan 8.250 nan 0.000 0.500 119 T N 1.789 116.465 114.554 0.203 0.000 2.832 119 T HA 0.266 4.615 4.350 -0.001 0.000 0.296 119 T C -0.329 174.511 174.700 0.234 0.000 0.968 119 T CA -0.037 62.219 62.100 0.261 0.000 1.107 119 T CB 0.483 69.453 68.868 0.170 0.000 0.916 119 T HN 0.320 nan 8.240 nan 0.000 0.517 120 T N 6.236 120.973 114.554 0.305 0.000 2.824 120 T HA 0.489 4.839 4.350 -0.001 0.000 0.282 120 T C -2.471 172.395 174.700 0.277 0.000 0.993 120 T CA -1.351 60.887 62.100 0.230 0.000 0.967 120 T CB 1.793 70.765 68.868 0.174 0.000 0.960 120 T HN 0.366 nan 8.240 nan 0.000 0.441 121 P HA 0.338 nan 4.420 nan 0.000 0.276 121 P C -2.752 174.581 177.300 0.055 0.000 1.244 121 P CA -1.749 61.465 63.100 0.190 0.000 0.801 121 P CB 0.020 31.807 31.700 0.145 0.000 1.006 122 P HA 0.127 nan 4.420 nan 0.000 0.277 122 P C -0.359 176.883 177.300 -0.097 0.000 1.240 122 P CA -0.205 62.858 63.100 -0.062 0.000 0.798 122 P CB 0.610 32.181 31.700 -0.214 0.000 0.979 123 S N 0.756 116.366 115.700 -0.149 0.000 2.422 123 S HA 0.334 4.803 4.470 -0.001 0.000 0.308 123 S C -0.251 173.958 174.600 -0.652 0.000 1.097 123 S CA -0.564 57.434 58.200 -0.337 0.000 1.099 123 S CB -0.096 62.931 63.200 -0.289 0.000 0.976 123 S HN 0.152 nan 8.310 nan 0.000 0.471 124 V N 6.459 126.040 119.914 -0.555 0.000 2.407 124 V HA 0.445 4.564 4.120 -0.001 0.000 0.278 124 V C -1.153 174.693 176.094 -0.413 0.000 1.037 124 V CA -0.563 61.463 62.300 -0.458 0.000 0.900 124 V CB 0.516 32.203 31.823 -0.226 0.000 0.983 124 V HN 0.736 nan 8.190 nan 0.000 0.459 125 Y N 5.660 125.971 120.300 0.018 0.000 2.376 125 Y HA 0.572 5.121 4.550 -0.001 0.000 0.340 125 Y C -2.454 173.472 175.900 0.043 0.000 0.965 125 Y CA -3.612 54.507 58.100 0.032 0.000 1.078 125 Y CB 1.831 40.313 38.460 0.037 0.000 1.193 125 Y HN 0.438 nan 8.280 nan 0.000 0.452 126 P HA 0.317 nan 4.420 nan 0.000 0.287 126 P C -0.907 176.481 177.300 0.146 0.000 1.281 126 P CA -0.285 62.915 63.100 0.166 0.000 0.781 126 P CB 0.916 32.708 31.700 0.152 0.000 0.903 127 L N 2.763 124.067 121.223 0.135 0.000 2.264 127 L HA 0.656 4.996 4.340 -0.001 0.000 0.287 127 L C 0.538 177.425 176.870 0.029 0.000 1.039 127 L CA -0.547 54.344 54.840 0.085 0.000 0.829 127 L CB 0.774 42.886 42.059 0.090 0.000 1.211 127 L HN 0.342 nan 8.230 nan 0.000 0.427 128 A N 4.749 127.589 122.820 0.034 0.000 2.340 128 A HA 0.898 5.218 4.320 -0.001 0.000 0.331 128 A C -2.432 175.164 177.584 0.020 0.000 1.140 128 A CA -1.550 50.493 52.037 0.009 0.000 0.801 128 A CB 0.666 19.745 19.000 0.131 0.000 1.234 128 A HN 0.447 nan 8.150 nan 0.000 0.469 129 P HA 0.278 nan 4.420 nan 0.000 0.267 129 P C 0.619 177.960 177.300 0.069 0.000 1.200 129 P CA 0.314 63.433 63.100 0.032 0.000 0.772 129 P CB 0.416 32.150 31.700 0.057 0.000 0.855 130 G N 1.467 110.295 108.800 0.047 0.000 2.349 130 G HA2 -0.024 3.935 3.960 -0.001 0.000 0.232 130 G HA3 -0.024 3.935 3.960 -0.001 0.000 0.232 130 G C 1.037 175.973 174.900 0.060 0.000 1.240 130 G CA -0.130 44.997 45.100 0.046 0.000 0.870 130 G HN 0.479 nan 8.290 nan 0.000 0.528 131 S N 1.893 117.625 115.700 0.054 0.000 2.400 131 S HA -0.097 4.373 4.470 -0.001 0.000 0.232 131 S C 1.928 176.554 174.600 0.043 0.000 1.025 131 S CA 0.926 59.157 58.200 0.053 0.000 0.993 131 S CB -0.043 63.182 63.200 0.041 0.000 0.808 131 S HN 1.109 nan 8.310 nan 0.000 0.478 132 A N 1.344 124.185 122.820 0.035 0.000 3.052 132 A HA 0.606 4.926 4.320 -0.001 0.000 0.266 132 A C 1.212 178.820 177.584 0.039 0.000 1.855 132 A CA 0.196 52.251 52.037 0.031 0.000 1.473 132 A CB -0.924 18.090 19.000 0.023 0.000 1.038 132 A HN 0.433 nan 8.150 nan 0.000 0.619 133 A N 1.080 123.930 122.820 0.051 0.000 2.236 133 A HA 0.068 4.387 4.320 -0.001 0.000 0.214 133 A C 1.035 178.659 177.584 0.068 0.000 1.287 133 A CA -0.141 51.940 52.037 0.073 0.000 0.909 133 A CB -0.504 18.558 19.000 0.104 0.000 0.839 133 A HN 0.706 nan 8.150 nan 0.000 0.486 134 Q N 1.258 121.086 119.800 0.047 0.000 2.290 134 Q HA -0.154 4.185 4.340 -0.001 0.000 0.356 134 Q C 0.068 176.096 176.000 0.046 0.000 1.183 134 Q CA 0.869 56.695 55.803 0.039 0.000 1.184 134 Q CB -1.193 27.562 28.738 0.029 0.000 1.368 134 Q HN 0.556 nan 8.270 nan 0.000 0.295 135 T N 2.975 117.560 114.554 0.051 0.000 2.939 135 T HA 0.039 4.389 4.350 -0.001 0.000 0.312 135 T C 0.269 174.994 174.700 0.042 0.000 1.064 135 T CA 0.366 62.500 62.100 0.056 0.000 1.136 135 T CB 0.159 69.055 68.868 0.047 0.000 1.035 135 T HN 0.594 nan 8.240 nan 0.000 0.538 136 N N 1.105 119.832 118.700 0.045 0.000 2.745 136 N HA 0.321 5.060 4.740 -0.001 0.000 0.256 136 N C 0.666 176.196 175.510 0.033 0.000 1.268 136 N CA -0.681 52.388 53.050 0.032 0.000 0.887 136 N CB 0.494 38.996 38.487 0.025 0.000 1.575 136 N HN 0.280 nan 8.380 nan 0.000 0.496 137 S N -0.191 115.524 115.700 0.025 0.000 2.570 137 S HA -0.261 4.208 4.470 -0.001 0.000 0.328 137 S C 0.491 175.104 174.600 0.021 0.000 1.282 137 S CA 1.734 59.946 58.200 0.020 0.000 1.204 137 S CB -0.451 62.757 63.200 0.014 0.000 1.271 137 S HN 0.627 nan 8.310 nan 0.000 0.449 138 M N 0.059 119.669 119.600 0.016 0.000 2.528 138 M HA 0.677 5.156 4.480 -0.001 0.000 0.321 138 M C -0.513 175.792 176.300 0.007 0.000 1.153 138 M CA -0.534 54.769 55.300 0.006 0.000 0.951 138 M CB 1.662 34.259 32.600 -0.006 0.000 1.705 138 M HN 0.160 nan 8.290 nan 0.000 0.451 139 V N 1.578 121.486 119.914 -0.010 0.000 2.925 139 V HA 0.688 4.807 4.120 -0.001 0.000 0.311 139 V C -0.943 175.082 176.094 -0.114 0.000 1.104 139 V CA -0.236 62.047 62.300 -0.029 0.000 0.954 139 V CB 2.633 34.479 31.823 0.038 0.000 1.022 139 V HN 0.937 nan 8.190 nan 0.000 0.427 140 T N 7.505 121.983 114.554 -0.128 0.000 2.771 140 T HA 0.674 5.023 4.350 -0.001 0.000 0.281 140 T C -0.474 174.079 174.700 -0.245 0.000 0.982 140 T CA -0.181 61.818 62.100 -0.168 0.000 0.978 140 T CB 0.857 69.677 68.868 -0.079 0.000 0.930 140 T HN 0.525 nan 8.240 nan 0.000 0.447 141 L N 1.759 122.772 121.223 -0.349 0.000 2.303 141 L HA 0.966 5.305 4.340 -0.001 0.000 0.266 141 L C 0.693 177.451 176.870 -0.186 0.000 1.011 141 L CA -1.014 53.614 54.840 -0.353 0.000 0.818 141 L CB 1.910 43.625 42.059 -0.572 0.000 1.326 141 L HN 0.777 nan 8.230 nan 0.000 0.435 142 G N -0.918 107.906 108.800 0.041 0.000 2.788 142 G HA2 0.615 4.575 3.960 -0.001 0.000 0.293 142 G HA3 0.615 4.575 3.960 -0.001 0.000 0.293 142 G C -2.105 173.063 174.900 0.446 0.000 1.392 142 G CA -0.363 44.906 45.100 0.281 0.000 0.810 142 G HN 0.581 nan 8.290 nan 0.000 0.508 143 c N -0.116 118.706 118.600 0.370 0.000 2.599 143 c HA 0.555 5.124 4.570 -0.001 0.000 0.354 143 c C -0.490 173.685 174.090 0.142 0.000 1.092 143 c CA -0.618 55.816 56.329 0.175 0.000 1.280 143 c CB 0.253 42.737 42.510 -0.044 0.000 1.829 143 c HN 0.799 nan 8.230 nan 0.000 0.454 144 L N 5.465 126.775 121.223 0.146 0.000 2.264 144 L HA 0.752 5.091 4.340 -0.001 0.000 0.289 144 L C -0.630 176.289 176.870 0.082 0.000 1.044 144 L CA 0.234 55.165 54.840 0.152 0.000 0.807 144 L CB 1.027 43.211 42.059 0.208 0.000 1.192 144 L HN 0.479 nan 8.230 nan 0.000 0.425 145 V N 5.945 125.905 119.914 0.077 0.000 2.293 145 V HA 0.422 4.541 4.120 -0.001 0.000 0.275 145 V C -0.005 176.179 176.094 0.149 0.000 1.021 145 V CA -0.596 61.723 62.300 0.032 0.000 0.815 145 V CB 0.789 32.598 31.823 -0.023 0.000 1.025 145 V HN 0.726 nan 8.190 nan 0.000 0.448 146 K N 3.273 123.719 120.400 0.077 0.000 2.270 146 K HA 0.609 4.928 4.320 -0.001 0.000 0.255 146 K C 0.587 177.257 176.600 0.117 0.000 0.936 146 K CA -0.003 56.360 56.287 0.127 0.000 0.809 146 K CB 1.701 34.301 32.500 0.166 0.000 1.131 146 K HN 0.926 nan 8.250 nan 0.000 0.427 147 G N 4.279 113.128 108.800 0.081 0.000 2.374 147 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.289 147 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.289 147 G C -0.822 174.131 174.900 0.087 0.000 1.004 147 G CA 0.963 46.085 45.100 0.036 0.000 1.292 147 G HN 0.646 nan 8.290 nan 0.000 0.502 148 Y N -1.198 119.131 120.300 0.047 0.000 2.602 148 Y HA 0.890 5.440 4.550 -0.001 0.000 0.342 148 Y C -0.550 175.500 175.900 0.250 0.000 1.029 148 Y CA -3.161 54.935 58.100 -0.007 0.000 1.080 148 Y CB 1.591 39.824 38.460 -0.378 0.000 1.284 148 Y HN 0.548 nan 8.280 nan 0.000 0.485 149 F N 3.074 123.165 119.950 0.234 0.000 2.654 149 F HA 0.650 5.176 4.527 -0.001 0.000 0.314 149 F C -3.088 172.949 175.800 0.395 0.000 1.116 149 F CA -1.886 56.302 58.000 0.313 0.000 1.017 149 F CB 2.376 41.464 39.000 0.147 0.000 1.285 149 F HN 0.469 nan 8.300 nan 0.000 0.448 150 P HA 0.285 nan 4.420 nan 0.000 0.314 150 P C -1.039 176.221 177.300 -0.066 0.000 1.306 150 P CA -0.283 62.431 63.100 -0.643 0.000 0.782 150 P CB 1.297 32.586 31.700 -0.685 0.000 1.337 151 E N 0.003 120.018 120.200 -0.309 0.000 2.392 151 E HA 0.263 4.613 4.350 -0.001 0.000 0.259 151 E C -1.859 174.694 176.600 -0.078 0.000 1.108 151 E CA -0.963 55.326 56.400 -0.186 0.000 0.916 151 E CB -0.269 29.200 29.700 -0.385 0.000 0.989 151 E HN 0.402 nan 8.360 nan 0.000 0.432 152 P HA 0.345 nan 4.420 nan 0.000 0.292 152 P C -0.894 176.398 177.300 -0.014 0.000 1.304 152 P CA -0.696 62.386 63.100 -0.031 0.000 0.848 152 P CB 1.067 32.742 31.700 -0.042 0.000 1.260 153 V N 0.126 119.967 119.914 -0.122 0.000 2.555 153 V HA 0.496 4.616 4.120 -0.001 0.000 0.302 153 V C -0.024 175.992 176.094 -0.130 0.000 1.038 153 V CA -0.330 61.833 62.300 -0.228 0.000 0.887 153 V CB 1.911 33.395 31.823 -0.565 0.000 0.991 153 V HN 0.769 nan 8.190 nan 0.000 0.434 154 T N 1.952 116.437 114.554 -0.116 0.000 2.859 154 T HA 0.723 5.073 4.350 -0.001 0.000 0.281 154 T C -0.704 173.922 174.700 -0.122 0.000 1.005 154 T CA -0.747 61.300 62.100 -0.089 0.000 1.025 154 T CB 1.804 70.630 68.868 -0.069 0.000 0.977 154 T HN 0.542 nan 8.240 nan 0.000 0.458 155 V N 3.305 123.150 119.914 -0.114 0.000 2.531 155 V HA 0.739 4.858 4.120 -0.001 0.000 0.301 155 V C -0.054 175.933 176.094 -0.179 0.000 1.034 155 V CA -0.231 61.954 62.300 -0.191 0.000 0.865 155 V CB 1.693 33.384 31.823 -0.220 0.000 0.995 155 V HN 1.354 nan 8.190 nan 0.000 0.424 156 T N 2.496 116.912 114.554 -0.231 0.000 2.919 156 T HA 0.717 5.066 4.350 -0.001 0.000 0.282 156 T C -1.070 173.419 174.700 -0.351 0.000 1.020 156 T CA -0.697 61.310 62.100 -0.154 0.000 0.994 156 T CB 1.686 70.521 68.868 -0.055 0.000 1.180 156 T HN 0.647 nan 8.240 nan 0.000 0.566 157 W N 0.272 121.563 121.300 -0.015 0.000 2.683 157 W HA 0.540 5.200 4.660 -0.001 0.000 0.329 157 W C 0.104 176.621 176.519 -0.003 0.000 1.037 157 W CA -0.545 56.793 57.345 -0.011 0.000 1.232 157 W CB 0.577 30.024 29.460 -0.021 0.000 1.390 157 W HN 0.959 nan 8.180 nan 0.000 0.465 158 N N 2.699 121.523 118.700 0.206 0.000 2.725 158 N HA -0.288 4.452 4.740 -0.001 0.000 0.251 158 N C 0.491 176.051 175.510 0.083 0.000 1.031 158 N CA 0.942 54.072 53.050 0.135 0.000 0.720 158 N CB -0.770 37.805 38.487 0.148 0.000 0.930 158 N HN 0.550 nan 8.380 nan 0.000 0.543 159 S N -3.101 112.628 115.700 0.049 0.000 2.929 159 S HA -0.239 4.230 4.470 -0.001 0.000 0.271 159 S C 1.324 175.944 174.600 0.033 0.000 1.295 159 S CA 1.937 60.152 58.200 0.025 0.000 1.277 159 S CB -1.290 61.924 63.200 0.023 0.000 1.557 159 S HN 1.343 nan 8.310 nan 0.000 0.666 160 G N -0.720 108.116 108.800 0.060 0.000 2.255 160 G HA2 -0.237 3.723 3.960 -0.001 0.000 0.196 160 G HA3 -0.237 3.723 3.960 -0.001 0.000 0.196 160 G C 0.702 175.637 174.900 0.057 0.000 0.998 160 G CA 0.643 45.777 45.100 0.057 0.000 0.656 160 G HN 1.365 nan 8.290 nan 0.000 0.490 161 S N -0.425 115.310 115.700 0.059 0.000 2.453 161 S HA 0.275 4.744 4.470 -0.001 0.000 0.231 161 S C 1.089 175.719 174.600 0.051 0.000 1.005 161 S CA 0.445 58.674 58.200 0.047 0.000 0.949 161 S CB 0.262 63.488 63.200 0.043 0.000 0.774 161 S HN 0.485 nan 8.310 nan 0.000 0.510 162 L N 3.030 124.302 121.223 0.082 0.000 2.314 162 L HA 0.326 4.666 4.340 -0.001 0.000 0.275 162 L C 0.634 177.543 176.870 0.065 0.000 1.068 162 L CA -0.269 54.609 54.840 0.062 0.000 0.894 162 L CB 0.904 43.017 42.059 0.088 0.000 1.275 162 L HN 0.428 nan 8.230 nan 0.000 0.432 163 S N -0.738 114.973 115.700 0.018 0.000 2.575 163 S HA 0.150 4.619 4.470 -0.001 0.000 0.230 163 S C 0.780 175.350 174.600 -0.050 0.000 1.062 163 S CA -0.344 57.861 58.200 0.008 0.000 0.913 163 S CB 0.376 63.584 63.200 0.014 0.000 0.837 163 S HN 0.434 nan 8.310 nan 0.000 0.487 164 S N 1.463 117.125 115.700 -0.063 0.000 2.572 164 S HA 0.501 4.971 4.470 -0.001 0.000 0.279 164 S C 1.239 175.749 174.600 -0.150 0.000 1.341 164 S CA 0.380 58.524 58.200 -0.093 0.000 1.043 164 S CB 0.359 63.518 63.200 -0.069 0.000 0.887 164 S HN 1.267 nan 8.310 nan 0.000 0.516 165 G N 0.469 109.151 108.800 -0.198 0.000 2.203 165 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.263 165 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.263 165 G C 0.060 174.751 174.900 -0.348 0.000 1.012 165 G CA 0.379 45.320 45.100 -0.265 0.000 0.749 165 G HN 1.404 nan 8.290 nan 0.000 0.512 166 V N -1.614 118.096 119.914 -0.340 0.000 2.483 166 V HA 0.812 4.931 4.120 -0.001 0.000 0.295 166 V C -0.252 175.631 176.094 -0.352 0.000 1.035 166 V CA -1.321 60.811 62.300 -0.280 0.000 0.896 166 V CB 1.586 33.363 31.823 -0.077 0.000 0.986 166 V HN 0.293 nan 8.190 nan 0.000 0.447 167 H N 3.480 122.485 119.070 -0.108 0.000 2.792 167 H HA 0.471 5.026 4.556 -0.001 0.000 0.298 167 H C -0.344 174.777 175.328 -0.345 0.000 1.042 167 H CA -0.314 55.547 56.048 -0.313 0.000 1.300 167 H CB 1.560 31.057 29.762 -0.443 0.000 1.431 167 H HN 0.823 nan 8.280 nan 0.000 0.496 168 T N 4.584 119.061 114.554 -0.128 0.000 2.799 168 T HA 0.320 4.669 4.350 -0.001 0.000 0.286 168 T C 0.275 174.892 174.700 -0.138 0.000 0.973 168 T CA -0.376 61.712 62.100 -0.020 0.000 1.035 168 T CB 0.379 69.284 68.868 0.063 0.000 0.932 168 T HN 0.165 nan 8.240 nan 0.000 0.469 169 F N 4.297 124.315 119.950 0.113 0.000 2.399 169 F HA 0.403 4.929 4.527 -0.001 0.000 0.334 169 F C -1.554 174.296 175.800 0.084 0.000 1.097 169 F CA -2.478 55.575 58.000 0.088 0.000 1.076 169 F CB 0.734 39.782 39.000 0.081 0.000 1.162 169 F HN 0.342 nan 8.300 nan 0.000 0.495 170 P HA 0.092 nan 4.420 nan 0.000 0.266 170 P C -0.849 176.566 177.300 0.191 0.000 1.195 170 P CA -0.248 62.952 63.100 0.167 0.000 0.768 170 P CB 0.577 32.358 31.700 0.135 0.000 0.838 171 A N 3.002 125.927 122.820 0.174 0.000 2.462 171 A HA 0.382 4.701 4.320 -0.001 0.000 0.243 171 A C 0.441 178.172 177.584 0.246 0.000 1.076 171 A CA -0.387 51.785 52.037 0.225 0.000 0.773 171 A CB -0.068 19.057 19.000 0.208 0.000 1.010 171 A HN 0.494 nan 8.150 nan 0.000 0.493 172 V N 2.591 122.629 119.914 0.205 0.000 2.435 172 V HA 0.583 4.703 4.120 -0.001 0.000 0.290 172 V C -0.031 176.113 176.094 0.083 0.000 1.030 172 V CA -1.027 61.357 62.300 0.140 0.000 0.881 172 V CB 1.285 33.151 31.823 0.072 0.000 0.983 172 V HN 0.829 nan 8.190 nan 0.000 0.445 173 L N 4.704 125.916 121.223 -0.019 0.000 2.331 173 L HA 0.371 4.711 4.340 -0.001 0.000 0.278 173 L C 0.867 177.637 176.870 -0.167 0.000 1.106 173 L CA 0.381 55.040 54.840 -0.301 0.000 0.824 173 L CB 1.565 43.400 42.059 -0.373 0.000 1.142 173 L HN 1.139 nan 8.230 nan 0.000 0.443 174 Q N 3.012 122.703 119.800 -0.181 0.000 2.644 174 Q HA 0.033 4.372 4.340 -0.001 0.000 0.220 174 Q C 0.047 175.983 176.000 -0.108 0.000 0.866 174 Q CA 0.562 56.301 55.803 -0.106 0.000 0.915 174 Q CB 0.850 29.544 28.738 -0.074 0.000 1.191 174 Q HN 0.657 nan 8.270 nan 0.000 0.641 175 S N 0.732 116.354 115.700 -0.131 0.000 2.564 175 S HA 0.302 4.771 4.470 -0.001 0.000 0.141 175 S C -1.178 173.318 174.600 -0.173 0.000 1.474 175 S CA -0.053 58.069 58.200 -0.131 0.000 1.236 175 S CB 0.232 63.378 63.200 -0.091 0.000 1.481 175 S HN 0.435 nan 8.310 nan 0.000 0.397 176 D N 0.680 120.934 120.400 -0.243 0.000 3.059 176 D HA -0.122 4.517 4.640 -0.001 0.000 0.208 176 D C -0.361 175.751 176.300 -0.314 0.000 1.079 176 D CA 0.766 54.557 54.000 -0.348 0.000 0.986 176 D CB -1.450 39.139 40.800 -0.351 0.000 1.090 176 D HN 0.577 nan 8.370 nan 0.000 0.428 177 L N 0.451 121.515 121.223 -0.265 0.000 2.410 177 L HA 0.428 4.767 4.340 -0.001 0.000 0.270 177 L C -0.488 176.179 176.870 -0.339 0.000 0.983 177 L CA -0.984 53.730 54.840 -0.209 0.000 0.822 177 L CB 1.464 43.457 42.059 -0.110 0.000 1.285 177 L HN -0.199 nan 8.230 nan 0.000 0.409 178 Y N 1.141 121.231 120.300 -0.349 0.000 2.327 178 Y HA 0.311 4.861 4.550 -0.001 0.000 0.336 178 Y C 0.616 176.240 175.900 -0.461 0.000 1.035 178 Y CA -0.127 57.665 58.100 -0.514 0.000 1.165 178 Y CB 1.572 39.390 38.460 -1.070 0.000 1.181 178 Y HN 0.401 nan 8.280 nan 0.000 0.494 179 T N 5.795 120.356 114.554 0.011 0.000 2.859 179 T HA 0.655 5.004 4.350 -0.001 0.000 0.281 179 T C -1.075 173.747 174.700 0.203 0.000 1.005 179 T CA -0.685 61.485 62.100 0.117 0.000 1.025 179 T CB 0.946 69.863 68.868 0.082 0.000 0.977 179 T HN 0.553 nan 8.240 nan 0.000 0.458 180 L N 2.297 123.674 121.223 0.256 0.000 2.434 180 L HA 0.809 5.149 4.340 -0.001 0.000 0.260 180 L C -0.867 176.125 176.870 0.203 0.000 0.983 180 L CA -0.434 54.554 54.840 0.246 0.000 0.820 180 L CB 2.031 44.266 42.059 0.294 0.000 1.361 180 L HN 0.795 nan 8.230 nan 0.000 0.410 181 S N 1.806 117.644 115.700 0.230 0.000 2.595 181 S HA 0.774 5.244 4.470 -0.001 0.000 0.281 181 S C -0.992 173.857 174.600 0.415 0.000 1.117 181 S CA -0.674 57.674 58.200 0.248 0.000 0.873 181 S CB 1.886 65.184 63.200 0.162 0.000 1.108 181 S HN 0.683 nan 8.310 nan 0.000 0.477 182 S N 0.922 116.853 115.700 0.386 0.000 2.521 182 S HA 0.782 5.252 4.470 -0.001 0.000 0.295 182 S C -0.463 174.458 174.600 0.535 0.000 1.098 182 S CA -0.453 58.035 58.200 0.481 0.000 0.999 182 S CB 1.188 64.644 63.200 0.428 0.000 1.034 182 S HN 1.248 nan 8.310 nan 0.000 0.483 183 S N 2.758 118.731 115.700 0.455 0.000 2.664 183 S HA 0.869 5.338 4.470 -0.001 0.000 0.304 183 S C -0.867 173.677 174.600 -0.093 0.000 1.099 183 S CA -0.690 57.639 58.200 0.216 0.000 1.003 183 S CB 1.644 65.008 63.200 0.273 0.000 1.092 183 S HN 0.793 nan 8.310 nan 0.000 0.525 184 V N 1.798 121.455 119.914 -0.428 0.000 2.733 184 V HA 0.752 4.871 4.120 -0.001 0.000 0.306 184 V C -0.660 175.194 176.094 -0.401 0.000 1.084 184 V CA 0.053 61.984 62.300 -0.615 0.000 0.905 184 V CB 2.164 33.229 31.823 -1.264 0.000 1.010 184 V HN 1.337 nan 8.190 nan 0.000 0.424 185 T N 4.199 118.584 114.554 -0.281 0.000 2.792 185 T HA 0.787 5.137 4.350 -0.001 0.000 0.280 185 T C -0.705 173.893 174.700 -0.171 0.000 0.990 185 T CA -0.231 61.752 62.100 -0.195 0.000 0.960 185 T CB 1.257 70.062 68.868 -0.105 0.000 0.939 185 T HN 1.530 nan 8.240 nan 0.000 0.439 186 V N 0.800 120.629 119.914 -0.143 0.000 2.876 186 V HA 0.812 4.932 4.120 -0.001 0.000 0.312 186 V C -3.134 172.948 176.094 -0.021 0.000 1.085 186 V CA -3.198 59.050 62.300 -0.085 0.000 0.945 186 V CB 1.606 33.375 31.823 -0.090 0.000 1.017 186 V HN 0.655 nan 8.190 nan 0.000 0.428 187 P HA 0.088 nan 4.420 nan 0.000 0.264 187 P C 1.171 178.505 177.300 0.058 0.000 1.183 187 P CA 0.858 63.971 63.100 0.022 0.000 0.763 187 P CB 0.795 32.506 31.700 0.019 0.000 0.807 188 S N 1.619 117.358 115.700 0.064 0.000 2.419 188 S HA -0.204 4.266 4.470 -0.001 0.000 0.235 188 S C 1.820 176.474 174.600 0.091 0.000 1.019 188 S CA 1.568 59.830 58.200 0.102 0.000 0.982 188 S CB -1.308 61.938 63.200 0.078 0.000 0.789 188 S HN 0.539 nan 8.310 nan 0.000 0.490 189 S N 1.857 117.591 115.700 0.057 0.000 2.507 189 S HA -0.090 4.380 4.470 -0.001 0.000 0.235 189 S C 1.849 176.478 174.600 0.049 0.000 0.988 189 S CA 1.138 59.362 58.200 0.039 0.000 0.944 189 S CB -1.230 61.984 63.200 0.023 0.000 0.762 189 S HN 0.834 nan 8.310 nan 0.000 0.526 190 T N -3.924 110.681 114.554 0.085 0.000 3.067 190 T HA 0.154 4.503 4.350 -0.001 0.000 0.261 190 T C -0.073 174.730 174.700 0.172 0.000 1.110 190 T CA -0.137 62.025 62.100 0.103 0.000 1.113 190 T CB -0.392 68.533 68.868 0.095 0.000 0.917 190 T HN 0.618 nan 8.240 nan 0.000 0.499 191 W N 2.030 123.326 121.300 -0.006 0.000 3.259 191 W HA 0.507 5.167 4.660 -0.001 0.000 0.331 191 W C -2.572 173.948 176.519 0.003 0.000 1.144 191 W CA -2.074 55.270 57.345 -0.000 0.000 1.227 191 W CB 1.948 31.403 29.460 -0.008 0.000 1.371 191 W HN -0.241 nan 8.180 nan 0.000 0.491 192 P HA -0.056 nan 4.420 nan 0.000 0.249 192 P C 1.519 178.544 177.300 -0.459 0.000 1.229 192 P CA 1.134 63.437 63.100 -1.328 0.000 0.788 192 P CB 0.445 31.350 31.700 -1.326 0.000 1.072 193 S N -0.389 115.147 115.700 -0.273 0.000 2.407 193 S HA -0.145 4.324 4.470 -0.001 0.000 0.235 193 S C 0.897 175.457 174.600 -0.068 0.000 1.036 193 S CA 1.088 59.207 58.200 -0.134 0.000 1.013 193 S CB -0.391 62.761 63.200 -0.081 0.000 0.820 193 S HN 0.146 nan 8.310 nan 0.000 0.476 194 E N 0.545 120.731 120.200 -0.023 0.000 2.339 194 E HA 0.383 4.733 4.350 -0.001 0.000 0.262 194 E C -0.472 176.190 176.600 0.102 0.000 0.934 194 E CA -0.391 56.033 56.400 0.040 0.000 0.802 194 E CB 1.576 31.318 29.700 0.070 0.000 1.275 194 E HN 0.398 nan 8.360 nan 0.000 0.427 195 T N -2.074 112.557 114.554 0.128 0.000 2.829 195 T HA 0.528 4.878 4.350 -0.001 0.000 0.282 195 T C -0.025 174.822 174.700 0.244 0.000 0.990 195 T CA -0.787 61.431 62.100 0.196 0.000 1.028 195 T CB 0.945 69.895 68.868 0.135 0.000 0.951 195 T HN 0.271 nan 8.240 nan 0.000 0.460 196 V N 1.622 121.740 119.914 0.340 0.000 2.604 196 V HA 0.856 4.975 4.120 -0.001 0.000 0.305 196 V C -0.757 175.530 176.094 0.322 0.000 1.043 196 V CA -0.213 62.260 62.300 0.288 0.000 0.888 196 V CB 1.849 33.775 31.823 0.171 0.000 0.995 196 V HN 1.111 nan 8.190 nan 0.000 0.429 197 T N 5.883 120.634 114.554 0.328 0.000 2.928 197 T HA 0.427 4.777 4.350 -0.001 0.000 0.296 197 T C -0.528 174.232 174.700 0.100 0.000 1.000 197 T CA -0.231 61.990 62.100 0.203 0.000 0.989 197 T CB 0.839 69.779 68.868 0.120 0.000 1.005 197 T HN 1.309 nan 8.240 nan 0.000 0.442 198 c N 4.659 123.127 118.600 -0.221 0.000 2.307 198 c HA 0.634 5.204 4.570 -0.001 0.000 0.340 198 c C 0.086 173.939 174.090 -0.394 0.000 1.275 198 c CA -1.178 54.718 56.329 -0.723 0.000 1.811 198 c CB -0.522 41.116 42.510 -1.453 0.000 2.372 198 c HN 0.764 nan 8.230 nan 0.000 0.531 199 N N 4.138 122.630 118.700 -0.348 0.000 2.500 199 N HA 0.294 5.033 4.740 -0.001 0.000 0.236 199 N C -0.550 174.820 175.510 -0.233 0.000 1.022 199 N CA -0.147 52.773 53.050 -0.217 0.000 0.935 199 N CB 1.563 39.964 38.487 -0.143 0.000 1.147 199 N HN 0.657 nan 8.380 nan 0.000 0.512 200 V N 1.189 120.979 119.914 -0.206 0.000 2.465 200 V HA 0.604 4.723 4.120 -0.001 0.000 0.279 200 V C 0.435 176.447 176.094 -0.138 0.000 1.045 200 V CA -0.741 61.444 62.300 -0.190 0.000 0.938 200 V CB 1.074 32.777 31.823 -0.200 0.000 0.986 200 V HN 0.689 nan 8.190 nan 0.000 0.467 201 A N 3.572 126.316 122.820 -0.127 0.000 2.355 201 A HA 0.719 5.038 4.320 -0.001 0.000 0.317 201 A C -0.660 176.885 177.584 -0.064 0.000 1.094 201 A CA -0.514 51.471 52.037 -0.085 0.000 0.764 201 A CB 1.027 19.982 19.000 -0.076 0.000 1.230 201 A HN 0.992 nan 8.150 nan 0.000 0.448 202 H N 3.214 122.187 119.070 -0.161 0.000 3.108 202 H HA 0.321 4.876 4.556 -0.001 0.000 0.301 202 H C -2.908 172.360 175.328 -0.100 0.000 1.139 202 H CA -1.850 54.095 56.048 -0.173 0.000 1.552 202 H CB 1.357 30.992 29.762 -0.212 0.000 1.663 202 H HN 0.377 nan 8.280 nan 0.000 0.517 203 P HA 0.009 nan 4.420 nan 0.000 0.256 203 P C -0.153 176.924 177.300 -0.371 0.000 1.173 203 P CA 1.172 64.120 63.100 -0.254 0.000 0.768 203 P CB 0.435 32.031 31.700 -0.174 0.000 0.758 204 A N 3.813 126.489 122.820 -0.238 0.000 4.316 204 A HA 0.125 4.444 4.320 -0.001 0.000 0.176 204 A C 1.094 178.603 177.584 -0.126 0.000 1.241 204 A CA 0.744 52.660 52.037 -0.201 0.000 1.015 204 A CB -2.201 16.640 19.000 -0.265 0.000 0.939 204 A HN 1.102 nan 8.150 nan 0.000 0.612 205 S N -3.166 112.477 115.700 -0.095 0.000 2.488 205 S HA -0.174 4.295 4.470 -0.001 0.000 0.258 205 S C 0.311 174.895 174.600 -0.027 0.000 1.281 205 S CA 1.751 59.923 58.200 -0.047 0.000 1.334 205 S CB -2.494 60.690 63.200 -0.026 0.000 1.647 205 S HN 2.312 nan 8.310 nan 0.000 0.635 206 S N 1.186 116.877 115.700 -0.016 0.000 2.554 206 S HA 0.689 5.158 4.470 -0.001 0.000 0.278 206 S C -0.210 174.378 174.600 -0.019 0.000 1.242 206 S CA 0.163 58.367 58.200 0.008 0.000 1.051 206 S CB 1.658 64.901 63.200 0.071 0.000 0.986 206 S HN 0.549 nan 8.310 nan 0.000 0.502 207 T N 3.596 118.132 114.554 -0.030 0.000 3.829 207 T HA 0.249 4.598 4.350 -0.001 0.000 0.332 207 T C -1.313 173.359 174.700 -0.047 0.000 0.845 207 T CA -0.608 61.466 62.100 -0.045 0.000 1.010 207 T CB 0.381 69.226 68.868 -0.038 0.000 1.051 207 T HN 0.349 nan 8.240 nan 0.000 0.465 208 K N 2.418 122.778 120.400 -0.067 0.000 2.345 208 K HA 0.637 4.956 4.320 -0.001 0.000 0.255 208 K C -1.106 175.448 176.600 -0.077 0.000 0.934 208 K CA -0.774 55.474 56.287 -0.065 0.000 0.801 208 K CB 2.889 35.341 32.500 -0.080 0.000 1.137 208 K HN 0.336 nan 8.250 nan 0.000 0.424 209 V N 3.108 122.990 119.914 -0.053 0.000 2.334 209 V HA 0.157 4.276 4.120 -0.001 0.000 0.281 209 V C -1.205 174.869 176.094 -0.034 0.000 1.016 209 V CA -0.506 61.763 62.300 -0.051 0.000 0.832 209 V CB 1.322 33.129 31.823 -0.027 0.000 0.999 209 V HN 0.614 nan 8.190 nan 0.000 0.439 210 D N 5.176 125.547 120.400 -0.049 0.000 2.441 210 D HA 0.273 4.912 4.640 -0.001 0.000 0.231 210 D C -0.063 176.265 176.300 0.046 0.000 1.073 210 D CA -0.239 53.757 54.000 -0.007 0.000 0.850 210 D CB 0.921 41.706 40.800 -0.025 0.000 1.062 210 D HN 0.353 nan 8.370 nan 0.000 0.524 211 K N 2.642 123.090 120.400 0.079 0.000 2.412 211 K HA 0.102 4.421 4.320 -0.001 0.000 0.281 211 K C -0.233 176.475 176.600 0.180 0.000 1.027 211 K CA -0.256 56.109 56.287 0.130 0.000 0.989 211 K CB 0.680 33.249 32.500 0.115 0.000 0.935 211 K HN 0.137 nan 8.250 nan 0.000 0.475 212 K N 4.582 125.136 120.400 0.257 0.000 2.234 212 K HA 0.292 4.611 4.320 -0.001 0.000 0.277 212 K C -0.900 176.016 176.600 0.525 0.000 1.038 212 K CA -0.522 55.961 56.287 0.326 0.000 0.888 212 K CB 0.312 32.960 32.500 0.245 0.000 1.091 212 K HN 0.475 nan 8.250 nan 0.000 0.467 213 I N 1.032 121.876 120.570 0.456 0.000 2.894 213 I HA 0.453 4.622 4.170 -0.001 0.000 0.302 213 I C -0.672 175.687 176.117 0.403 0.000 1.188 213 I CA -1.387 60.147 61.300 0.389 0.000 1.014 213 I CB 1.554 39.661 38.000 0.178 0.000 1.242 213 I HN 0.155 nan 8.210 nan 0.000 0.430 214 V N 2.314 122.385 119.914 0.262 0.000 2.763 214 V HA 0.310 4.429 4.120 -0.001 0.000 0.306 214 V C -1.963 174.217 176.094 0.143 0.000 1.059 214 V CA -0.720 61.708 62.300 0.214 0.000 1.138 214 V CB -0.571 31.251 31.823 -0.001 0.000 0.940 214 V HN 0.817 nan 8.190 nan 0.000 0.489 215 P HA 0.395 nan 4.420 nan 0.000 0.296 215 P C -0.641 176.694 177.300 0.059 0.000 1.306 215 P CA -0.927 62.226 63.100 0.089 0.000 0.818 215 P CB 0.802 32.554 31.700 0.087 0.000 0.969 216 R N 3.071 123.596 120.500 0.043 0.000 2.351 216 R HA 0.047 4.386 4.340 -0.001 0.000 0.318 216 R C 0.638 176.953 176.300 0.025 0.000 1.055 216 R CA -0.160 55.957 56.100 0.028 0.000 0.968 216 R CB -0.191 30.122 30.300 0.022 0.000 0.974 216 R HN 0.534 nan 8.270 nan 0.000 0.439 217 D N 0.000 120.413 120.400 0.022 0.000 6.856 217 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 217 D CA 0.000 54.012 54.000 0.020 0.000 0.868 217 D CB 0.000 40.809 40.800 0.015 0.000 0.688 217 D HN 0.000 nan 8.370 nan 0.000 0.683