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 3b2u_1_X DATA FIRST_RESID 1 DATA SEQUENCE EIVMTQSPAT LSLSPGERAT LScRASQSVS SYLAWYQQKP GQAPRLLIYD DATA SEQUENCE ASNRATGIPA RFSGSGSGTD FTLTISSLEP EDFAVYYcHQ YGSTPLTFGG DATA SEQUENCE GTKAEIKRTV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWKV DATA SEQUENCE DNALQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYEKHK VYAcEVTHQG DATA SEQUENCE LSSPVTKSFN RGA 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 0.000 176.604 176.600 0.006 0.000 1.382 1 E CA 0.000 56.405 56.400 0.009 0.000 0.976 1 E CB 0.000 29.710 29.700 0.017 0.000 0.812 2 I N 4.009 124.577 120.570 -0.003 0.000 2.452 2 I HA 0.202 4.371 4.170 -0.001 0.000 0.287 2 I C 0.107 176.224 176.117 0.000 0.000 1.079 2 I CA -0.688 60.608 61.300 -0.005 0.000 1.387 2 I CB 0.968 38.954 38.000 -0.024 0.000 1.404 2 I HN 0.257 nan 8.210 nan 0.000 0.522 3 V N 7.740 127.662 119.914 0.015 0.000 2.465 3 V HA 0.319 4.438 4.120 -0.001 0.000 0.279 3 V C 0.362 176.474 176.094 0.030 0.000 1.045 3 V CA -0.450 61.867 62.300 0.029 0.000 0.938 3 V CB 1.373 33.218 31.823 0.036 0.000 0.986 3 V HN 0.571 nan 8.190 nan 0.000 0.467 4 M N 3.945 123.569 119.600 0.039 0.000 2.114 4 M HA 0.399 4.879 4.480 -0.001 0.000 0.332 4 M C -0.335 176.009 176.300 0.074 0.000 1.014 4 M CA -0.194 55.128 55.300 0.037 0.000 0.956 4 M CB 1.225 33.829 32.600 0.007 0.000 1.551 4 M HN 0.508 nan 8.290 nan 0.000 0.427 5 T N 3.354 117.956 114.554 0.081 0.000 2.770 5 T HA 0.437 4.786 4.350 -0.001 0.000 0.283 5 T C -0.106 174.665 174.700 0.119 0.000 0.988 5 T CA -0.479 61.678 62.100 0.096 0.000 0.957 5 T CB 1.319 70.236 68.868 0.082 0.000 0.930 5 T HN 0.500 nan 8.240 nan 0.000 0.443 6 Q N 1.997 121.877 119.800 0.134 0.000 2.325 6 Q HA 0.582 4.921 4.340 -0.001 0.000 0.262 6 Q C -0.721 175.363 176.000 0.140 0.000 0.968 6 Q CA -0.422 55.479 55.803 0.164 0.000 0.877 6 Q CB 1.300 30.152 28.738 0.191 0.000 1.253 6 Q HN 0.546 nan 8.270 nan 0.000 0.448 7 S N 3.177 118.961 115.700 0.140 0.000 2.526 7 S HA 0.630 5.100 4.470 -0.001 0.000 0.293 7 S C -2.454 172.208 174.600 0.103 0.000 1.092 7 S CA -1.198 57.066 58.200 0.107 0.000 0.980 7 S CB 1.613 64.865 63.200 0.087 0.000 1.048 7 S HN 0.420 nan 8.310 nan 0.000 0.483 8 P HA 0.406 nan 4.420 nan 0.000 0.276 8 P C 0.094 177.445 177.300 0.084 0.000 1.261 8 P CA -0.531 62.613 63.100 0.074 0.000 0.800 8 P CB 0.492 32.228 31.700 0.059 0.000 1.066 9 A N -0.070 122.794 122.820 0.074 0.000 2.066 9 A HA 0.079 4.399 4.320 -0.001 0.000 0.218 9 A C 0.638 178.268 177.584 0.076 0.000 1.157 9 A CA 1.460 53.543 52.037 0.075 0.000 0.670 9 A CB -0.729 18.309 19.000 0.065 0.000 0.804 9 A HN 0.571 nan 8.150 nan 0.000 0.453 10 T N -0.639 113.960 114.554 0.075 0.000 2.912 10 T HA 0.618 4.967 4.350 -0.001 0.000 0.299 10 T C -1.079 173.677 174.700 0.094 0.000 1.052 10 T CA -0.317 61.835 62.100 0.087 0.000 0.996 10 T CB 1.715 70.625 68.868 0.071 0.000 1.070 10 T HN 0.123 nan 8.240 nan 0.000 0.465 11 L N 1.911 123.206 121.223 0.121 0.000 2.381 11 L HA 0.545 4.885 4.340 -0.001 0.000 0.274 11 L C -0.324 176.642 176.870 0.161 0.000 0.988 11 L CA -0.656 54.258 54.840 0.122 0.000 0.824 11 L CB 2.134 44.259 42.059 0.110 0.000 1.263 11 L HN 0.598 nan 8.230 nan 0.000 0.410 12 S N 4.850 120.638 115.700 0.147 0.000 2.422 12 S HA 0.772 5.241 4.470 -0.001 0.000 0.308 12 S C -0.436 174.267 174.600 0.171 0.000 1.097 12 S CA -0.439 57.868 58.200 0.178 0.000 1.099 12 S CB 0.665 63.975 63.200 0.183 0.000 0.976 12 S HN 0.322 nan 8.310 nan 0.000 0.471 13 L N 1.783 123.139 121.223 0.222 0.000 2.403 13 L HA 0.683 5.023 4.340 -0.001 0.000 0.253 13 L C -0.326 176.700 176.870 0.261 0.000 1.045 13 L CA -0.802 54.169 54.840 0.220 0.000 0.845 13 L CB 2.224 44.413 42.059 0.217 0.000 1.447 13 L HN 0.612 nan 8.230 nan 0.000 0.411 14 S N -0.786 115.038 115.700 0.206 0.000 2.600 14 S HA 0.718 5.188 4.470 -0.001 0.000 0.300 14 S C -2.932 171.781 174.600 0.188 0.000 1.087 14 S CA -1.654 56.675 58.200 0.214 0.000 0.965 14 S CB 1.602 64.859 63.200 0.094 0.000 1.089 14 S HN 0.323 nan 8.310 nan 0.000 0.496 15 P HA 0.192 nan 4.420 nan 0.000 0.266 15 P C 1.089 178.399 177.300 0.017 0.000 1.193 15 P CA 1.316 64.461 63.100 0.074 0.000 0.770 15 P CB -0.035 31.719 31.700 0.091 0.000 0.836 16 G N 0.873 109.654 108.800 -0.031 0.000 2.225 16 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.254 16 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.254 16 G C 0.149 175.022 174.900 -0.045 0.000 0.988 16 G CA 0.420 45.497 45.100 -0.038 0.000 0.625 16 G HN 0.709 nan 8.290 nan 0.000 0.527 17 E N 0.274 120.450 120.200 -0.040 0.000 2.319 17 E HA 0.578 4.928 4.350 -0.001 0.000 0.268 17 E C 0.544 177.096 176.600 -0.080 0.000 1.050 17 E CA -0.998 55.379 56.400 -0.040 0.000 0.878 17 E CB 0.530 30.229 29.700 -0.002 0.000 1.066 17 E HN 0.339 nan 8.360 nan 0.000 0.406 18 R N 1.949 122.404 120.500 -0.075 0.000 2.265 18 R HA 0.456 4.796 4.340 -0.001 0.000 0.314 18 R C -1.410 174.829 176.300 -0.101 0.000 1.053 18 R CA -0.170 55.869 56.100 -0.102 0.000 0.931 18 R CB 0.892 31.143 30.300 -0.083 0.000 1.024 18 R HN 0.455 nan 8.270 nan 0.000 0.457 19 A N 3.310 126.041 122.820 -0.148 0.000 2.331 19 A HA 0.459 4.779 4.320 -0.001 0.000 0.320 19 A C -0.910 176.578 177.584 -0.159 0.000 1.138 19 A CA -0.556 51.396 52.037 -0.143 0.000 0.790 19 A CB 1.818 20.710 19.000 -0.181 0.000 1.206 19 A HN 0.694 nan 8.150 nan 0.000 0.470 20 T N 4.002 118.488 114.554 -0.113 0.000 2.864 20 T HA 0.470 4.820 4.350 -0.001 0.000 0.310 20 T C -0.391 174.261 174.700 -0.080 0.000 1.040 20 T CA -0.128 61.908 62.100 -0.107 0.000 0.977 20 T CB -0.007 68.822 68.868 -0.065 0.000 0.976 20 T HN 0.480 nan 8.240 nan 0.000 0.459 21 L N 2.401 123.546 121.223 -0.130 0.000 2.325 21 L HA 0.705 5.045 4.340 -0.001 0.000 0.279 21 L C 0.631 177.536 176.870 0.059 0.000 1.054 21 L CA -0.824 53.989 54.840 -0.045 0.000 0.804 21 L CB 1.570 43.564 42.059 -0.108 0.000 1.200 21 L HN 0.519 nan 8.230 nan 0.000 0.436 22 S N 1.623 117.432 115.700 0.181 0.000 2.537 22 S HA 0.575 5.044 4.470 -0.001 0.000 0.301 22 S C -0.918 173.918 174.600 0.392 0.000 1.092 22 S CA -0.541 57.814 58.200 0.258 0.000 1.048 22 S CB 1.703 64.997 63.200 0.156 0.000 1.053 22 S HN 0.768 nan 8.310 nan 0.000 0.501 23 c N 5.977 124.828 118.600 0.417 0.000 2.505 23 c HA 0.701 5.271 4.570 -0.001 0.000 0.342 23 c C -0.878 173.383 174.090 0.284 0.000 1.121 23 c CA -0.601 55.912 56.329 0.308 0.000 1.306 23 c CB 0.291 42.895 42.510 0.155 0.000 1.897 23 c HN 0.981 nan 8.230 nan 0.000 0.446 24 R N 3.626 124.241 120.500 0.191 0.000 2.668 24 R HA 0.824 5.163 4.340 -0.001 0.000 0.279 24 R C -0.256 176.126 176.300 0.137 0.000 0.976 24 R CA -0.261 55.941 56.100 0.171 0.000 0.978 24 R CB 1.893 32.260 30.300 0.111 0.000 1.133 24 R HN 0.881 nan 8.270 nan 0.000 0.484 25 A N 0.536 123.443 122.820 0.144 0.000 2.342 25 A HA 0.336 4.656 4.320 -0.001 0.000 0.323 25 A C 0.915 178.538 177.584 0.065 0.000 1.125 25 A CA -0.535 51.555 52.037 0.087 0.000 0.785 25 A CB 1.207 20.262 19.000 0.092 0.000 1.221 25 A HN 0.804 nan 8.150 nan 0.000 0.463 26 S N 1.418 117.144 115.700 0.042 0.000 2.447 26 S HA -0.024 4.445 4.470 -0.001 0.000 0.233 26 S C 0.610 175.227 174.600 0.028 0.000 1.006 26 S CA 1.063 59.283 58.200 0.034 0.000 0.957 26 S CB -0.189 63.028 63.200 0.028 0.000 0.773 26 S HN 0.746 nan 8.310 nan 0.000 0.507 27 Q N 0.359 120.175 119.800 0.027 0.000 2.456 27 Q HA 0.514 4.853 4.340 -0.001 0.000 0.283 27 Q C -1.036 174.984 176.000 0.034 0.000 1.084 27 Q CA -0.628 55.189 55.803 0.024 0.000 0.801 27 Q CB 2.113 30.859 28.738 0.014 0.000 1.434 27 Q HN 0.232 nan 8.270 nan 0.000 0.419 28 S N -0.067 115.653 115.700 0.032 0.000 2.558 28 S HA 0.092 4.561 4.470 -0.001 0.000 0.288 28 S C 0.145 174.771 174.600 0.043 0.000 1.318 28 S CA 0.066 58.292 58.200 0.043 0.000 1.056 28 S CB 0.346 63.562 63.200 0.028 0.000 0.853 28 S HN 0.458 nan 8.310 nan 0.000 0.505 29 V N 3.479 123.431 119.914 0.063 0.000 3.392 29 V HA 0.188 4.308 4.120 -0.001 0.000 0.294 29 V C 0.829 176.915 176.094 -0.013 0.000 1.561 29 V CA 0.644 62.957 62.300 0.021 0.000 1.056 29 V CB -0.583 31.201 31.823 -0.064 0.000 0.882 29 V HN 1.110 nan 8.190 nan 0.000 0.440 30 S N 1.583 117.273 115.700 -0.017 0.000 4.114 30 S HA -0.300 4.169 4.470 -0.001 0.000 0.618 30 S C 1.415 175.907 174.600 -0.179 0.000 1.937 30 S CA 1.990 60.090 58.200 -0.167 0.000 4.228 30 S CB -1.299 61.655 63.200 -0.410 0.000 0.216 30 S HN 1.117 nan 8.310 nan 0.000 0.528 31 S N 0.192 115.570 115.700 -0.536 0.000 2.559 31 S HA 0.318 4.788 4.470 -0.001 0.000 0.226 31 S C 0.079 174.418 174.600 -0.435 0.000 1.000 31 S CA -0.268 57.733 58.200 -0.331 0.000 0.948 31 S CB -0.082 62.962 63.200 -0.259 0.000 0.870 31 S HN 0.582 nan 8.310 nan 0.000 0.497 32 Y N 2.333 122.438 120.300 -0.325 0.000 2.623 32 Y HA 0.606 5.155 4.550 -0.001 0.000 0.341 32 Y C -0.093 175.097 175.900 -1.184 0.000 1.292 32 Y CA -0.780 56.791 58.100 -0.882 0.000 1.840 32 Y CB -0.291 37.601 38.460 -0.947 0.000 1.865 32 Y HN 0.292 nan 8.280 nan 0.000 0.440 33 L N 1.720 122.601 121.223 -0.571 0.000 2.431 33 L HA 0.956 5.295 4.340 -0.001 0.000 0.266 33 L C -1.115 175.718 176.870 -0.061 0.000 0.978 33 L CA -0.634 53.916 54.840 -0.483 0.000 0.822 33 L CB 1.623 43.144 42.059 -0.896 0.000 1.310 33 L HN 0.328 nan 8.230 nan 0.000 0.409 34 A N 3.395 126.231 122.820 0.026 0.000 2.413 34 A HA 0.800 5.120 4.320 -0.001 0.000 0.307 34 A C -2.155 175.400 177.584 -0.048 0.000 1.087 34 A CA -0.458 51.656 52.037 0.128 0.000 0.750 34 A CB 0.949 20.124 19.000 0.293 0.000 1.296 34 A HN 0.736 nan 8.150 nan 0.000 0.423 35 W N 0.130 121.441 121.300 0.020 0.000 2.573 35 W HA 0.674 5.333 4.660 -0.001 0.000 0.326 35 W C -1.032 175.431 176.519 -0.092 0.000 1.049 35 W CA 0.107 57.510 57.345 0.097 0.000 1.220 35 W CB 1.442 30.966 29.460 0.108 0.000 1.373 35 W HN 0.619 nan 8.180 nan 0.000 0.507 36 Y N 0.925 121.528 120.300 0.505 0.000 2.570 36 Y HA 0.392 4.942 4.550 -0.001 0.000 0.345 36 Y C -0.101 175.980 175.900 0.303 0.000 1.014 36 Y CA -1.327 56.978 58.100 0.341 0.000 1.063 36 Y CB 2.251 40.884 38.460 0.288 0.000 1.272 36 Y HN 0.295 nan 8.280 nan 0.000 0.477 37 Q N 2.117 122.075 119.800 0.264 0.000 2.337 37 Q HA 0.429 4.769 4.340 -0.001 0.000 0.266 37 Q C -1.656 174.330 176.000 -0.022 0.000 1.023 37 Q CA -0.869 54.886 55.803 -0.080 0.000 0.829 37 Q CB 2.025 30.667 28.738 -0.159 0.000 1.306 37 Q HN 0.784 nan 8.270 nan 0.000 0.449 38 Q N 3.205 122.942 119.800 -0.106 0.000 2.290 38 Q HA 0.375 4.714 4.340 -0.001 0.000 0.269 38 Q C -1.568 174.409 176.000 -0.039 0.000 1.016 38 Q CA -0.500 55.299 55.803 -0.006 0.000 0.754 38 Q CB 1.596 30.409 28.738 0.124 0.000 1.247 38 Q HN 0.512 nan 8.270 nan 0.000 0.451 39 K N 3.492 123.882 120.400 -0.016 0.000 2.118 39 K HA 0.543 4.863 4.320 -0.001 0.000 0.254 39 K C -2.522 174.086 176.600 0.012 0.000 0.961 39 K CA -1.998 54.290 56.287 0.001 0.000 0.876 39 K CB 1.195 33.700 32.500 0.007 0.000 1.077 39 K HN 0.389 nan 8.250 nan 0.000 0.440 40 P HA 0.023 nan 4.420 nan 0.000 0.271 40 P C 0.324 177.630 177.300 0.009 0.000 1.216 40 P CA 0.378 63.488 63.100 0.017 0.000 0.771 40 P CB 0.532 32.244 31.700 0.020 0.000 0.864 41 G N 1.133 109.935 108.800 0.004 0.000 2.153 41 G HA2 -0.253 3.707 3.960 -0.001 0.000 0.252 41 G HA3 -0.253 3.707 3.960 -0.001 0.000 0.252 41 G C -0.115 174.781 174.900 -0.008 0.000 0.994 41 G CA -0.091 45.007 45.100 -0.003 0.000 0.698 41 G HN 0.605 nan 8.290 nan 0.000 0.521 42 Q N -0.942 118.854 119.800 -0.008 0.000 2.423 42 Q HA 0.716 5.056 4.340 -0.001 0.000 0.278 42 Q C 0.147 176.134 176.000 -0.021 0.000 1.097 42 Q CA -0.466 55.330 55.803 -0.011 0.000 0.809 42 Q CB 2.072 30.809 28.738 -0.002 0.000 1.391 42 Q HN 0.768 nan 8.270 nan 0.000 0.428 43 A N 2.390 125.194 122.820 -0.027 0.000 2.445 43 A HA 0.412 4.731 4.320 -0.001 0.000 0.242 43 A C -2.096 175.476 177.584 -0.019 0.000 1.075 43 A CA -0.890 51.120 52.037 -0.044 0.000 0.777 43 A CB -0.463 18.511 19.000 -0.045 0.000 1.013 43 A HN 0.401 nan 8.150 nan 0.000 0.493 44 P HA 0.396 nan 4.420 nan 0.000 0.268 44 P C -0.134 177.249 177.300 0.139 0.000 1.204 44 P CA 0.134 63.262 63.100 0.047 0.000 0.768 44 P CB 0.329 32.013 31.700 -0.028 0.000 0.842 45 R N 2.578 123.188 120.500 0.183 0.000 2.407 45 R HA 0.422 4.761 4.340 -0.001 0.000 0.303 45 R C -0.296 176.144 176.300 0.233 0.000 0.981 45 R CA -0.957 55.249 56.100 0.177 0.000 0.905 45 R CB 0.135 30.474 30.300 0.066 0.000 1.099 45 R HN 0.623 nan 8.270 nan 0.000 0.459 46 L N 2.574 123.893 121.223 0.160 0.000 2.455 46 L HA 0.268 4.608 4.340 -0.001 0.000 0.272 46 L C 0.561 177.361 176.870 -0.117 0.000 1.174 46 L CA 0.328 55.081 54.840 -0.145 0.000 0.869 46 L CB 0.513 42.528 42.059 -0.073 0.000 1.130 46 L HN 0.828 nan 8.230 nan 0.000 0.474 47 L N 4.904 126.029 121.223 -0.163 0.000 2.519 47 L HA 0.373 4.712 4.340 -0.001 0.000 0.194 47 L C 0.189 177.044 176.870 -0.025 0.000 1.072 47 L CA 0.083 54.856 54.840 -0.112 0.000 0.845 47 L CB 0.201 42.180 42.059 -0.134 0.000 1.138 47 L HN 0.467 nan 8.230 nan 0.000 0.487 48 I N -0.454 120.144 120.570 0.047 0.000 2.569 48 I HA 0.246 4.415 4.170 -0.001 0.000 0.290 48 I C -1.361 174.860 176.117 0.172 0.000 1.088 48 I CA -0.794 60.565 61.300 0.098 0.000 1.047 48 I CB 2.489 40.577 38.000 0.147 0.000 1.237 48 I HN -0.008 nan 8.210 nan 0.000 0.421 49 Y N 1.738 122.095 120.300 0.094 0.000 2.602 49 Y HA 0.580 5.130 4.550 -0.001 0.000 0.342 49 Y C 0.012 176.012 175.900 0.168 0.000 1.029 49 Y CA -1.345 56.835 58.100 0.133 0.000 1.080 49 Y CB 0.858 39.368 38.460 0.082 0.000 1.284 49 Y HN 0.638 nan 8.280 nan 0.000 0.485 50 D N 1.320 121.974 120.400 0.424 0.000 2.737 50 D HA -0.170 4.470 4.640 -0.001 0.000 0.233 50 D C 0.947 177.298 176.300 0.085 0.000 1.155 50 D CA 1.972 56.116 54.000 0.239 0.000 0.667 50 D CB -1.046 39.906 40.800 0.254 0.000 1.060 50 D HN 1.339 nan 8.370 nan 0.000 0.427 51 A N -1.619 121.269 122.820 0.114 0.000 2.624 51 A HA -0.360 3.960 4.320 -0.001 0.000 0.235 51 A C 1.707 179.396 177.584 0.174 0.000 0.588 51 A CA 2.408 54.558 52.037 0.188 0.000 1.172 51 A CB -1.827 17.316 19.000 0.239 0.000 1.370 51 A HN 1.196 nan 8.150 nan 0.000 0.695 52 S N -1.442 114.288 115.700 0.050 0.000 2.893 52 S HA 0.388 4.858 4.470 -0.001 0.000 0.258 52 S C -0.206 174.336 174.600 -0.096 0.000 1.034 52 S CA 0.442 58.645 58.200 0.006 0.000 1.167 52 S CB -0.314 62.893 63.200 0.011 0.000 1.137 52 S HN 0.574 nan 8.310 nan 0.000 0.650 53 N N 2.886 121.438 118.700 -0.247 0.000 2.406 53 N HA 0.315 5.054 4.740 -0.001 0.000 0.251 53 N C -0.410 174.856 175.510 -0.406 0.000 1.069 53 N CA -0.302 52.466 53.050 -0.470 0.000 0.947 53 N CB 0.676 38.501 38.487 -1.103 0.000 1.111 53 N HN 0.303 nan 8.380 nan 0.000 0.497 54 R N 2.315 122.707 120.500 -0.179 0.000 2.421 54 R HA 0.233 4.573 4.340 -0.001 0.000 0.305 54 R C -0.152 176.144 176.300 -0.008 0.000 1.039 54 R CA -0.358 55.705 56.100 -0.062 0.000 1.003 54 R CB 0.181 30.475 30.300 -0.010 0.000 0.959 54 R HN 0.580 nan 8.270 nan 0.000 0.427 55 A N 3.767 126.634 122.820 0.079 0.000 2.483 55 A HA 0.030 4.350 4.320 -0.001 0.000 0.238 55 A C 0.327 177.980 177.584 0.114 0.000 1.070 55 A CA 0.184 52.339 52.037 0.197 0.000 0.770 55 A CB 0.419 19.516 19.000 0.162 0.000 1.008 55 A HN 0.807 nan 8.150 nan 0.000 0.497 56 T N 0.753 115.381 114.554 0.124 0.000 2.908 56 T HA 0.419 4.768 4.350 -0.001 0.000 0.301 56 T C 1.470 176.201 174.700 0.052 0.000 1.019 56 T CA 1.600 63.746 62.100 0.078 0.000 1.152 56 T CB -0.212 68.699 68.868 0.071 0.000 0.966 56 T HN 2.368 nan 8.240 nan 0.000 0.540 57 G N 4.245 113.071 108.800 0.044 0.000 2.279 57 G HA2 -0.202 3.758 3.960 -0.001 0.000 0.223 57 G HA3 -0.202 3.758 3.960 -0.001 0.000 0.223 57 G C 0.090 175.012 174.900 0.037 0.000 1.015 57 G CA -0.086 45.036 45.100 0.036 0.000 0.621 57 G HN 0.824 nan 8.290 nan 0.000 0.506 58 I N 4.046 124.637 120.570 0.034 0.000 2.556 58 I HA 0.381 4.551 4.170 -0.001 0.000 0.284 58 I C -1.440 174.733 176.117 0.094 0.000 1.114 58 I CA -1.756 59.563 61.300 0.032 0.000 1.418 58 I CB 0.758 38.740 38.000 -0.030 0.000 1.394 58 I HN -0.027 nan 8.210 nan 0.000 0.552 59 P HA 0.002 nan 4.420 nan 0.000 0.267 59 P C 0.159 177.568 177.300 0.181 0.000 1.201 59 P CA -0.081 63.122 63.100 0.171 0.000 0.775 59 P CB 0.628 32.457 31.700 0.216 0.000 0.854 60 A N 3.692 126.564 122.820 0.086 0.000 2.015 60 A HA -0.201 4.118 4.320 -0.001 0.000 0.219 60 A C 1.954 179.541 177.584 0.006 0.000 1.163 60 A CA 1.327 53.392 52.037 0.046 0.000 0.646 60 A CB -0.862 18.147 19.000 0.014 0.000 0.806 60 A HN 0.687 nan 8.150 nan 0.000 0.448 61 R N -1.523 118.946 120.500 -0.053 0.000 2.249 61 R HA -0.050 4.290 4.340 -0.001 0.000 0.230 61 R C -0.472 175.643 176.300 -0.307 0.000 1.121 61 R CA 0.643 56.622 56.100 -0.202 0.000 0.997 61 R CB -0.614 29.509 30.300 -0.296 0.000 0.867 61 R HN 0.365 nan 8.270 nan 0.000 0.465 62 F N 2.269 122.168 119.950 -0.086 0.000 2.424 62 F HA 0.240 4.767 4.527 -0.001 0.000 0.356 62 F C 0.421 176.154 175.800 -0.111 0.000 1.110 62 F CA -0.244 57.687 58.000 -0.116 0.000 1.161 62 F CB 1.457 40.406 39.000 -0.085 0.000 1.115 62 F HN 0.092 nan 8.300 nan 0.000 0.507 63 S N 1.632 117.337 115.700 0.008 0.000 2.564 63 S HA 0.936 5.406 4.470 -0.001 0.000 0.274 63 S C -0.625 173.930 174.600 -0.075 0.000 1.124 63 S CA -0.883 57.302 58.200 -0.024 0.000 0.869 63 S CB 1.810 64.985 63.200 -0.041 0.000 1.105 63 S HN 0.854 nan 8.310 nan 0.000 0.472 64 G N 0.137 108.917 108.800 -0.034 0.000 2.533 64 G HA2 0.797 4.757 3.960 -0.001 0.000 0.304 64 G HA3 0.797 4.757 3.960 -0.001 0.000 0.304 64 G C -0.725 174.212 174.900 0.061 0.000 1.263 64 G CA -0.402 44.700 45.100 0.003 0.000 0.964 64 G HN 1.669 nan 8.290 nan 0.000 0.479 65 S N -1.188 114.586 115.700 0.124 0.000 2.672 65 S HA 0.939 5.409 4.470 -0.001 0.000 0.271 65 S C 0.045 174.721 174.600 0.128 0.000 1.171 65 S CA 0.366 58.625 58.200 0.097 0.000 0.817 65 S CB 1.430 64.643 63.200 0.021 0.000 1.150 65 S HN 2.739 nan 8.310 nan 0.000 0.478 66 G N -0.239 108.554 108.800 -0.011 0.000 2.498 66 G HA2 0.410 4.370 3.960 -0.001 0.000 0.651 66 G HA3 0.410 4.370 3.960 -0.001 0.000 0.651 66 G C -0.488 174.243 174.900 -0.282 0.000 1.284 66 G CA -0.238 44.715 45.100 -0.244 0.000 0.950 66 G HN 1.931 nan 8.290 nan 0.000 0.511 67 S N -0.642 114.682 115.700 -0.627 0.000 2.615 67 S HA 0.657 5.127 4.470 -0.001 0.000 0.333 67 S C 0.710 175.140 174.600 -0.283 0.000 0.834 67 S CA 1.214 59.243 58.200 -0.286 0.000 0.788 67 S CB 0.450 63.591 63.200 -0.098 0.000 1.061 67 S HN 2.949 nan 8.310 nan 0.000 0.497 68 G N 2.762 111.508 108.800 -0.090 0.000 2.591 68 G HA2 -0.174 3.786 3.960 -0.001 0.000 0.226 68 G HA3 -0.174 3.786 3.960 -0.001 0.000 0.226 68 G C 0.753 175.697 174.900 0.074 0.000 1.598 68 G CA 0.965 46.042 45.100 -0.038 0.000 1.349 68 G HN 1.637 nan 8.290 nan 0.000 0.493 69 T N -2.076 112.448 114.554 -0.049 0.000 2.975 69 T HA 0.407 4.757 4.350 -0.001 0.000 0.257 69 T C 0.024 174.741 174.700 0.029 0.000 1.003 69 T CA 1.199 63.355 62.100 0.094 0.000 0.932 69 T CB 0.926 69.822 68.868 0.045 0.000 1.087 69 T HN 0.483 nan 8.240 nan 0.000 0.512 70 D N 0.483 120.632 120.400 -0.417 0.000 2.344 70 D HA 0.577 5.217 4.640 -0.001 0.000 0.239 70 D C -1.471 174.387 176.300 -0.737 0.000 1.064 70 D CA -0.633 53.157 54.000 -0.348 0.000 0.829 70 D CB 0.990 41.647 40.800 -0.239 0.000 1.129 70 D HN 0.181 nan 8.370 nan 0.000 0.506 71 F N 0.584 120.602 119.950 0.113 0.000 2.599 71 F HA 0.502 5.029 4.527 -0.001 0.000 0.311 71 F C 0.220 176.199 175.800 0.298 0.000 1.076 71 F CA -0.631 57.494 58.000 0.209 0.000 0.937 71 F CB 2.535 41.674 39.000 0.232 0.000 1.282 71 F HN -0.045 nan 8.300 nan 0.000 0.460 72 T N 2.627 117.452 114.554 0.451 0.000 2.993 72 T HA 0.522 4.871 4.350 -0.001 0.000 0.312 72 T C -1.882 172.788 174.700 -0.050 0.000 1.115 72 T CA -0.458 61.757 62.100 0.193 0.000 1.027 72 T CB 1.917 70.821 68.868 0.061 0.000 1.116 72 T HN 0.503 nan 8.240 nan 0.000 0.464 73 L N 3.910 124.862 121.223 -0.451 0.000 2.316 73 L HA 0.684 5.024 4.340 -0.001 0.000 0.280 73 L C 0.186 176.796 176.870 -0.433 0.000 1.006 73 L CA -0.083 54.313 54.840 -0.740 0.000 0.836 73 L CB 1.107 42.207 42.059 -1.598 0.000 1.221 73 L HN 0.817 nan 8.230 nan 0.000 0.418 74 T N 3.047 117.428 114.554 -0.289 0.000 2.829 74 T HA 0.671 5.021 4.350 -0.001 0.000 0.282 74 T C -0.074 174.457 174.700 -0.281 0.000 0.990 74 T CA -0.452 61.505 62.100 -0.238 0.000 1.028 74 T CB 0.799 69.571 68.868 -0.161 0.000 0.951 74 T HN 0.472 nan 8.240 nan 0.000 0.460 75 I N 4.067 124.438 120.570 -0.330 0.000 2.390 75 I HA 0.192 4.362 4.170 -0.001 0.000 0.283 75 I C 1.662 177.587 176.117 -0.321 0.000 1.016 75 I CA -0.780 60.250 61.300 -0.450 0.000 1.151 75 I CB 1.661 39.317 38.000 -0.574 0.000 1.293 75 I HN 0.967 nan 8.210 nan 0.000 0.458 76 S N 3.336 118.869 115.700 -0.278 0.000 2.374 76 S HA -0.136 4.334 4.470 -0.001 0.000 0.227 76 S C 0.907 175.400 174.600 -0.178 0.000 1.037 76 S CA 1.069 59.154 58.200 -0.191 0.000 1.024 76 S CB 0.005 63.110 63.200 -0.157 0.000 0.861 76 S HN 0.594 nan 8.310 nan 0.000 0.456 77 S N -0.259 115.309 115.700 -0.220 0.000 2.649 77 S HA 0.510 4.980 4.470 -0.001 0.000 0.274 77 S C -0.960 173.505 174.600 -0.225 0.000 1.176 77 S CA -0.861 57.232 58.200 -0.178 0.000 0.988 77 S CB 0.746 63.868 63.200 -0.131 0.000 1.071 77 S HN 0.443 nan 8.310 nan 0.000 0.478 78 L N 4.354 125.450 121.223 -0.211 0.000 2.410 78 L HA 0.392 4.731 4.340 -0.001 0.000 0.273 78 L C 0.418 177.166 176.870 -0.204 0.000 1.152 78 L CA -0.124 54.554 54.840 -0.271 0.000 0.855 78 L CB 0.521 42.392 42.059 -0.315 0.000 1.129 78 L HN 0.617 nan 8.230 nan 0.000 0.463 79 E N 4.598 124.674 120.200 -0.207 0.000 2.222 79 E HA 0.242 4.592 4.350 -0.001 0.000 0.272 79 E C -1.771 174.768 176.600 -0.102 0.000 0.982 79 E CA -2.017 54.319 56.400 -0.108 0.000 0.842 79 E CB 1.307 30.972 29.700 -0.059 0.000 1.144 79 E HN 0.293 nan 8.360 nan 0.000 0.397 80 P HA -0.137 nan 4.420 nan 0.000 0.226 80 P C 0.112 177.495 177.300 0.137 0.000 1.146 80 P CA 1.151 64.332 63.100 0.135 0.000 0.773 80 P CB 0.317 32.093 31.700 0.127 0.000 0.772 81 E N -1.408 118.830 120.200 0.065 0.000 2.489 81 E HA -0.032 4.318 4.350 -0.001 0.000 0.193 81 E C 0.972 177.625 176.600 0.088 0.000 1.057 81 E CA 0.396 56.849 56.400 0.088 0.000 0.866 81 E CB -0.554 29.194 29.700 0.081 0.000 0.916 81 E HN 0.241 nan 8.360 nan 0.000 0.500 82 D N 0.080 120.471 120.400 -0.015 0.000 2.348 82 D HA -0.002 4.638 4.640 -0.001 0.000 0.211 82 D C -0.336 175.982 176.300 0.030 0.000 0.998 82 D CA 0.170 54.189 54.000 0.031 0.000 0.873 82 D CB -0.010 40.728 40.800 -0.102 0.000 0.925 82 D HN 0.177 nan 8.370 nan 0.000 0.524 83 F N 1.209 121.254 119.950 0.157 0.000 2.502 83 F HA 0.393 4.920 4.527 -0.001 0.000 0.371 83 F C 0.965 176.817 175.800 0.087 0.000 1.083 83 F CA -0.191 57.890 58.000 0.134 0.000 1.174 83 F CB 0.523 39.571 39.000 0.080 0.000 1.096 83 F HN -0.153 nan 8.300 nan 0.000 0.545 84 A N 1.988 124.956 122.820 0.247 0.000 2.456 84 A HA 0.631 4.951 4.320 -0.001 0.000 0.294 84 A C -1.625 175.928 177.584 -0.051 0.000 1.057 84 A CA -0.899 51.149 52.037 0.018 0.000 0.623 84 A CB 0.344 19.242 19.000 -0.169 0.000 1.338 84 A HN 0.264 nan 8.150 nan 0.000 0.464 85 V N 0.474 120.287 119.914 -0.168 0.000 2.567 85 V HA 0.545 4.664 4.120 -0.001 0.000 0.289 85 V C -1.020 174.852 176.094 -0.371 0.000 1.049 85 V CA -0.064 62.129 62.300 -0.178 0.000 0.969 85 V CB 0.858 32.574 31.823 -0.179 0.000 0.995 85 V HN 0.668 nan 8.190 nan 0.000 0.471 86 Y N 3.058 123.331 120.300 -0.045 0.000 2.364 86 Y HA 0.643 5.193 4.550 -0.001 0.000 0.340 86 Y C -0.575 175.374 175.900 0.082 0.000 0.975 86 Y CA -0.658 57.517 58.100 0.126 0.000 1.089 86 Y CB 1.696 40.288 38.460 0.220 0.000 1.192 86 Y HN 0.517 nan 8.280 nan 0.000 0.454 87 Y N 1.718 122.323 120.300 0.510 0.000 2.409 87 Y HA 0.516 5.066 4.550 -0.001 0.000 0.343 87 Y C 0.295 176.404 175.900 0.348 0.000 0.973 87 Y CA -1.240 57.097 58.100 0.396 0.000 1.064 87 Y CB 1.382 40.023 38.460 0.303 0.000 1.207 87 Y HN 0.801 nan 8.280 nan 0.000 0.452 88 c N 1.585 120.280 118.600 0.157 0.000 2.403 88 c HA 0.675 5.244 4.570 -0.001 0.000 0.361 88 c C -0.403 173.719 174.090 0.054 0.000 1.274 88 c CA -0.366 55.761 56.329 -0.336 0.000 2.433 88 c CB 0.878 42.806 42.510 -0.970 0.000 2.323 88 c HN 1.015 nan 8.230 nan 0.000 0.614 89 H N 1.304 120.228 119.070 -0.245 0.000 3.128 89 H HA 0.371 4.927 4.556 -0.001 0.000 0.336 89 H C -1.432 173.730 175.328 -0.276 0.000 1.026 89 H CA -0.116 55.739 56.048 -0.320 0.000 1.376 89 H CB 1.572 31.157 29.762 -0.294 0.000 1.882 89 H HN 0.948 nan 8.280 nan 0.000 0.479 90 Q N 3.910 123.326 119.800 -0.640 0.000 2.222 90 Q HA 0.247 4.586 4.340 -0.001 0.000 0.252 90 Q C -1.039 174.547 176.000 -0.690 0.000 0.926 90 Q CA -0.538 54.891 55.803 -0.623 0.000 0.899 90 Q CB 0.993 29.493 28.738 -0.398 0.000 1.250 90 Q HN 0.676 nan 8.270 nan 0.000 0.441 91 Y N -0.743 119.271 120.300 -0.477 0.000 2.809 91 Y HA 0.604 5.153 4.550 -0.001 0.000 0.251 91 Y C 0.856 176.636 175.900 -0.200 0.000 1.136 91 Y CA -0.609 57.286 58.100 -0.341 0.000 1.185 91 Y CB 0.185 38.465 38.460 -0.300 0.000 1.260 91 Y HN 0.674 nan 8.280 nan 0.000 0.576 92 G N 0.217 108.872 108.800 -0.243 0.000 2.683 92 G HA2 0.295 4.255 3.960 -0.001 0.000 0.213 92 G HA3 0.295 4.255 3.960 -0.001 0.000 0.213 92 G C 0.056 174.889 174.900 -0.112 0.000 1.142 92 G CA 0.338 45.339 45.100 -0.165 0.000 0.793 92 G HN 0.244 nan 8.290 nan 0.000 0.534 93 S N -1.136 114.511 115.700 -0.088 0.000 2.540 93 S HA 0.490 4.959 4.470 -0.001 0.000 0.275 93 S C -0.663 173.910 174.600 -0.045 0.000 1.123 93 S CA -0.519 57.647 58.200 -0.057 0.000 0.907 93 S CB 2.022 65.200 63.200 -0.037 0.000 1.081 93 S HN 0.057 nan 8.310 nan 0.000 0.476 94 T N 4.009 118.544 114.554 -0.031 0.000 2.897 94 T HA 0.463 4.812 4.350 -0.001 0.000 0.294 94 T C -2.275 172.418 174.700 -0.011 0.000 1.004 94 T CA -1.317 60.773 62.100 -0.016 0.000 1.106 94 T CB -0.035 68.826 68.868 -0.011 0.000 0.949 94 T HN 0.384 nan 8.240 nan 0.000 0.520 95 P HA 0.286 nan 4.420 nan 0.000 0.275 95 P C -0.409 176.892 177.300 0.001 0.000 1.228 95 P CA -0.513 62.591 63.100 0.007 0.000 0.786 95 P CB 0.494 32.203 31.700 0.016 0.000 0.927 96 L N 1.981 123.215 121.223 0.018 0.000 2.461 96 L HA 0.299 4.639 4.340 -0.001 0.000 0.272 96 L C 1.135 178.013 176.870 0.013 0.000 1.197 96 L CA 0.124 54.970 54.840 0.010 0.000 0.836 96 L CB -0.018 42.109 42.059 0.114 0.000 1.105 96 L HN 0.564 nan 8.230 nan 0.000 0.477 97 T N -1.396 113.117 114.554 -0.067 0.000 2.906 97 T HA 0.721 5.071 4.350 -0.001 0.000 0.295 97 T C -0.764 173.868 174.700 -0.114 0.000 1.075 97 T CA -0.730 61.365 62.100 -0.009 0.000 1.005 97 T CB 1.814 70.689 68.868 0.012 0.000 1.136 97 T HN 0.202 nan 8.240 nan 0.000 0.498 98 F N -0.305 119.699 119.950 0.089 0.000 2.577 98 F HA 0.718 5.244 4.527 -0.001 0.000 0.318 98 F C 1.069 176.917 175.800 0.079 0.000 1.065 98 F CA -0.709 57.336 58.000 0.075 0.000 0.929 98 F CB 2.010 40.970 39.000 -0.066 0.000 1.237 98 F HN 1.031 nan 8.300 nan 0.000 0.468 99 G N -0.015 108.982 108.800 0.328 0.000 2.616 99 G HA2 0.390 4.350 3.960 -0.001 0.000 0.268 99 G HA3 0.390 4.350 3.960 -0.001 0.000 0.268 99 G C 0.937 176.066 174.900 0.382 0.000 1.213 99 G CA -0.198 45.066 45.100 0.274 0.000 0.926 99 G HN 0.924 nan 8.290 nan 0.000 0.523 100 G N -1.291 107.675 108.800 0.278 0.000 2.484 100 G HA2 0.443 4.402 3.960 -0.001 0.000 0.218 100 G HA3 0.443 4.402 3.960 -0.001 0.000 0.218 100 G C 1.003 176.064 174.900 0.268 0.000 1.130 100 G CA 1.014 46.276 45.100 0.270 0.000 0.784 100 G HN 2.027 nan 8.290 nan 0.000 0.543 101 G N -2.034 106.850 108.800 0.140 0.000 2.712 101 G HA2 0.165 4.125 3.960 -0.001 0.000 0.686 101 G HA3 0.165 4.125 3.960 -0.001 0.000 0.686 101 G C -0.598 174.281 174.900 -0.037 0.000 1.181 101 G CA -0.365 44.593 45.100 -0.237 0.000 0.762 101 G HN 0.547 nan 8.290 nan 0.000 0.641 102 T N 2.190 116.756 114.554 0.020 0.000 2.807 102 T HA 0.578 4.928 4.350 -0.001 0.000 0.279 102 T C 0.198 174.962 174.700 0.107 0.000 0.993 102 T CA -0.578 61.581 62.100 0.098 0.000 0.970 102 T CB 1.701 70.668 68.868 0.165 0.000 0.950 102 T HN 0.671 nan 8.240 nan 0.000 0.441 103 K N 2.256 122.719 120.400 0.106 0.000 2.211 103 K HA 0.641 4.961 4.320 -0.001 0.000 0.275 103 K C -0.551 176.173 176.600 0.207 0.000 1.024 103 K CA -0.648 55.720 56.287 0.135 0.000 0.887 103 K CB 0.906 33.468 32.500 0.104 0.000 1.084 103 K HN 0.701 nan 8.250 nan 0.000 0.463 104 A N 4.551 127.546 122.820 0.292 0.000 2.302 104 A HA 0.190 4.510 4.320 -0.001 0.000 0.295 104 A C -0.443 177.412 177.584 0.451 0.000 1.235 104 A CA -0.365 51.896 52.037 0.374 0.000 0.876 104 A CB 0.401 19.656 19.000 0.425 0.000 1.133 104 A HN 0.841 nan 8.150 nan 0.000 0.533 105 E N 3.049 123.467 120.200 0.364 0.000 2.238 105 E HA 0.471 4.820 4.350 -0.001 0.000 0.267 105 E C -1.065 175.509 176.600 -0.044 0.000 0.887 105 E CA -0.661 55.843 56.400 0.173 0.000 0.769 105 E CB 1.199 31.018 29.700 0.198 0.000 1.187 105 E HN 0.636 nan 8.360 nan 0.000 0.416 106 I N 3.612 123.881 120.570 -0.502 0.000 2.452 106 I HA 0.109 4.278 4.170 -0.001 0.000 0.287 106 I C 0.530 176.486 176.117 -0.268 0.000 1.079 106 I CA -0.103 60.767 61.300 -0.716 0.000 1.387 106 I CB 0.326 37.810 38.000 -0.860 0.000 1.404 106 I HN 0.251 nan 8.210 nan 0.000 0.522 107 K N 7.543 127.865 120.400 -0.130 0.000 2.276 107 K HA 0.446 4.766 4.320 -0.001 0.000 0.283 107 K C -0.180 176.255 176.600 -0.274 0.000 1.044 107 K CA -0.412 55.826 56.287 -0.082 0.000 0.944 107 K CB 0.802 33.348 32.500 0.077 0.000 1.012 107 K HN 0.718 nan 8.250 nan 0.000 0.472 108 R N 0.562 120.737 120.500 -0.542 0.000 3.080 108 R HA 0.411 4.751 4.340 -0.001 0.000 0.248 108 R C -0.970 175.185 176.300 -0.243 0.000 1.324 108 R CA -0.803 55.051 56.100 -0.409 0.000 1.036 108 R CB -0.394 29.611 30.300 -0.491 0.000 1.360 108 R HN 0.539 nan 8.270 nan 0.000 0.479 109 T N -0.700 113.777 114.554 -0.129 0.000 2.851 109 T HA 0.337 4.686 4.350 -0.001 0.000 0.298 109 T C 0.420 175.199 174.700 0.132 0.000 0.977 109 T CA -0.843 61.265 62.100 0.013 0.000 1.126 109 T CB 0.812 69.687 68.868 0.012 0.000 0.916 109 T HN 0.339 nan 8.240 nan 0.000 0.529 110 V N 2.823 122.870 119.914 0.221 0.000 2.557 110 V HA 0.398 4.517 4.120 -0.001 0.000 0.301 110 V C 0.786 177.021 176.094 0.236 0.000 1.026 110 V CA 0.325 62.807 62.300 0.303 0.000 1.137 110 V CB -0.684 31.273 31.823 0.223 0.000 0.917 110 V HN 1.233 nan 8.190 nan 0.000 0.484 111 A N 5.066 128.059 122.820 0.288 0.000 2.375 111 A HA 0.822 5.142 4.320 -0.001 0.000 0.295 111 A C 0.017 177.665 177.584 0.107 0.000 1.066 111 A CA -0.188 51.957 52.037 0.180 0.000 0.722 111 A CB 1.258 20.351 19.000 0.155 0.000 1.206 111 A HN 1.309 nan 8.150 nan 0.000 0.435 112 A N 4.246 127.079 122.820 0.022 0.000 2.425 112 A HA 0.660 4.980 4.320 -0.001 0.000 0.249 112 A C -2.159 175.358 177.584 -0.111 0.000 1.084 112 A CA -1.017 50.938 52.037 -0.138 0.000 0.781 112 A CB -0.348 18.620 19.000 -0.054 0.000 1.019 112 A HN 0.601 nan 8.150 nan 0.000 0.490 113 P HA 0.238 nan 4.420 nan 0.000 0.282 113 P C -0.523 176.731 177.300 -0.078 0.000 1.249 113 P CA -0.280 62.788 63.100 -0.053 0.000 0.806 113 P CB 1.060 32.655 31.700 -0.175 0.000 0.984 114 S N 0.865 116.557 115.700 -0.013 0.000 2.549 114 S HA 0.281 4.751 4.470 -0.001 0.000 0.279 114 S C 0.290 174.752 174.600 -0.229 0.000 1.321 114 S CA -0.497 57.617 58.200 -0.143 0.000 1.054 114 S CB 0.354 63.541 63.200 -0.022 0.000 0.899 114 S HN 0.244 nan 8.310 nan 0.000 0.497 115 V N 3.936 123.563 119.914 -0.478 0.000 2.495 115 V HA 0.590 4.709 4.120 -0.001 0.000 0.298 115 V C -0.942 174.760 176.094 -0.654 0.000 1.031 115 V CA -0.592 61.491 62.300 -0.362 0.000 0.871 115 V CB 0.829 32.502 31.823 -0.251 0.000 0.988 115 V HN 0.776 nan 8.190 nan 0.000 0.432 116 F N 4.265 124.177 119.950 -0.064 0.000 2.556 116 F HA 0.659 5.185 4.527 -0.001 0.000 0.314 116 F C -0.222 175.403 175.800 -0.291 0.000 1.106 116 F CA -0.550 57.327 58.000 -0.206 0.000 0.911 116 F CB 1.949 40.825 39.000 -0.207 0.000 1.190 116 F HN 0.298 nan 8.300 nan 0.000 0.448 117 I N 2.837 123.255 120.570 -0.253 0.000 2.569 117 I HA 0.584 4.753 4.170 -0.001 0.000 0.296 117 I C -1.678 174.181 176.117 -0.430 0.000 1.028 117 I CA -0.787 60.436 61.300 -0.129 0.000 1.082 117 I CB 1.622 39.712 38.000 0.150 0.000 1.264 117 I HN 0.476 nan 8.210 nan 0.000 0.429 118 F N 6.847 126.899 119.950 0.169 0.000 2.518 118 F HA 0.512 5.039 4.527 -0.001 0.000 0.323 118 F C -2.278 173.435 175.800 -0.146 0.000 1.129 118 F CA -2.104 55.894 58.000 -0.004 0.000 0.920 118 F CB 1.420 40.430 39.000 0.017 0.000 1.160 118 F HN 0.248 nan 8.300 nan 0.000 0.440 119 P HA 0.181 nan 4.420 nan 0.000 0.274 119 P C -2.523 174.644 177.300 -0.223 0.000 1.237 119 P CA -1.240 61.508 63.100 -0.586 0.000 0.793 119 P CB -0.098 31.093 31.700 -0.849 0.000 0.977 120 P HA 0.020 nan 4.420 nan 0.000 0.271 120 P C -0.075 177.114 177.300 -0.185 0.000 1.218 120 P CA 0.071 63.031 63.100 -0.234 0.000 0.780 120 P CB 0.303 31.759 31.700 -0.407 0.000 0.901 121 S N 1.094 116.714 115.700 -0.134 0.000 2.600 121 S HA 0.070 4.540 4.470 -0.001 0.000 0.265 121 S C 0.881 175.429 174.600 -0.087 0.000 1.325 121 S CA -0.237 57.906 58.200 -0.095 0.000 1.002 121 S CB 0.330 63.483 63.200 -0.078 0.000 0.921 121 S HN 0.352 nan 8.310 nan 0.000 0.554 122 D N 0.984 121.352 120.400 -0.054 0.000 2.144 122 D HA -0.086 4.553 4.640 -0.001 0.000 0.200 122 D C 2.048 178.325 176.300 -0.039 0.000 0.978 122 D CA 1.427 55.405 54.000 -0.036 0.000 0.833 122 D CB -0.294 40.496 40.800 -0.016 0.000 0.961 122 D HN 0.817 nan 8.370 nan 0.000 0.470 123 E N 0.916 121.092 120.200 -0.041 0.000 2.049 123 E HA -0.288 4.061 4.350 -0.001 0.000 0.198 123 E C 2.061 178.633 176.600 -0.046 0.000 1.007 123 E CA 0.988 57.365 56.400 -0.039 0.000 0.809 123 E CB -0.467 29.209 29.700 -0.040 0.000 0.749 123 E HN 0.351 nan 8.360 nan 0.000 0.450 124 Q N 0.969 120.731 119.800 -0.063 0.000 2.084 124 Q HA -0.146 4.194 4.340 -0.001 0.000 0.202 124 Q C 2.462 178.418 176.000 -0.074 0.000 0.978 124 Q CA 1.031 56.791 55.803 -0.073 0.000 0.844 124 Q CB -0.079 28.601 28.738 -0.096 0.000 0.898 124 Q HN 0.318 nan 8.270 nan 0.000 0.426 125 L N 0.593 121.766 121.223 -0.084 0.000 2.127 125 L HA -0.232 4.107 4.340 -0.001 0.000 0.211 125 L C 2.938 179.789 176.870 -0.030 0.000 1.089 125 L CA 1.652 56.450 54.840 -0.070 0.000 0.757 125 L CB -0.813 41.210 42.059 -0.059 0.000 0.899 125 L HN 0.275 nan 8.230 nan 0.000 0.434 126 K N 0.234 120.619 120.400 -0.026 0.000 2.103 126 K HA -0.212 4.107 4.320 -0.001 0.000 0.207 126 K C 2.221 178.812 176.600 -0.016 0.000 1.048 126 K CA 1.847 58.125 56.287 -0.015 0.000 0.930 126 K CB -1.308 31.183 32.500 -0.014 0.000 0.716 126 K HN 0.551 nan 8.250 nan 0.000 0.444 127 S N -1.695 113.990 115.700 -0.024 0.000 2.481 127 S HA 0.275 4.745 4.470 -0.001 0.000 0.231 127 S C 1.848 176.437 174.600 -0.019 0.000 0.996 127 S CA 1.312 59.499 58.200 -0.022 0.000 0.942 127 S CB -0.129 63.054 63.200 -0.027 0.000 0.768 127 S HN 1.696 nan 8.310 nan 0.000 0.520 128 G N -0.625 108.163 108.800 -0.020 0.000 2.201 128 G HA2 -0.149 3.810 3.960 -0.001 0.000 0.212 128 G HA3 -0.149 3.810 3.960 -0.001 0.000 0.212 128 G C 0.150 175.039 174.900 -0.018 0.000 0.994 128 G CA 0.064 45.157 45.100 -0.011 0.000 0.644 128 G HN 0.662 nan 8.290 nan 0.000 0.508 129 T N 0.615 115.145 114.554 -0.039 0.000 2.918 129 T HA 0.761 5.111 4.350 -0.001 0.000 0.286 129 T C -0.107 174.528 174.700 -0.110 0.000 1.026 129 T CA 0.422 62.489 62.100 -0.054 0.000 1.031 129 T CB 1.944 70.783 68.868 -0.048 0.000 1.046 129 T HN 1.402 nan 8.240 nan 0.000 0.479 130 A N 1.900 124.638 122.820 -0.136 0.000 2.310 130 A HA 0.681 5.001 4.320 -0.001 0.000 0.304 130 A C -0.151 177.316 177.584 -0.195 0.000 1.231 130 A CA -0.668 51.209 52.037 -0.267 0.000 0.799 130 A CB 0.753 19.478 19.000 -0.459 0.000 1.162 130 A HN 0.656 nan 8.150 nan 0.000 0.486 131 S N 1.036 116.629 115.700 -0.178 0.000 2.462 131 S HA 0.603 5.072 4.470 -0.001 0.000 0.294 131 S C -0.202 174.333 174.600 -0.109 0.000 1.144 131 S CA -0.497 57.629 58.200 -0.123 0.000 1.088 131 S CB 1.388 64.542 63.200 -0.077 0.000 1.009 131 S HN 0.625 nan 8.310 nan 0.000 0.484 132 V N 3.395 123.257 119.914 -0.087 0.000 2.448 132 V HA 0.513 4.632 4.120 -0.001 0.000 0.295 132 V C -0.434 175.759 176.094 0.165 0.000 1.025 132 V CA -0.760 61.564 62.300 0.040 0.000 0.859 132 V CB 1.591 33.431 31.823 0.028 0.000 0.988 132 V HN 0.646 nan 8.190 nan 0.000 0.431 133 V N 3.588 123.713 119.914 0.351 0.000 2.417 133 V HA 0.402 4.521 4.120 -0.001 0.000 0.291 133 V C -0.199 176.258 176.094 0.605 0.000 1.024 133 V CA -0.435 62.134 62.300 0.449 0.000 0.861 133 V CB 1.723 33.731 31.823 0.309 0.000 0.985 133 V HN 1.040 nan 8.190 nan 0.000 0.436 134 c N 7.427 126.363 118.600 0.560 0.000 2.301 134 c HA 0.748 5.318 4.570 -0.001 0.000 0.323 134 c C -0.463 173.795 174.090 0.279 0.000 1.265 134 c CA -0.660 55.867 56.329 0.331 0.000 1.503 134 c CB 0.153 42.671 42.510 0.013 0.000 2.195 134 c HN 0.837 nan 8.230 nan 0.000 0.477 135 L N 7.469 128.883 121.223 0.318 0.000 2.295 135 L HA 0.655 4.994 4.340 -0.001 0.000 0.285 135 L C -0.844 176.175 176.870 0.248 0.000 1.035 135 L CA -0.049 54.985 54.840 0.324 0.000 0.806 135 L CB 1.100 43.433 42.059 0.457 0.000 1.214 135 L HN 0.633 nan 8.230 nan 0.000 0.426 136 L N 5.673 127.029 121.223 0.221 0.000 2.295 136 L HA 0.464 4.803 4.340 -0.001 0.000 0.281 136 L C -0.190 176.903 176.870 0.372 0.000 1.018 136 L CA -0.293 54.659 54.840 0.187 0.000 0.841 136 L CB 0.849 42.914 42.059 0.010 0.000 1.218 136 L HN 0.681 nan 8.230 nan 0.000 0.424 137 N N 4.020 122.925 118.700 0.341 0.000 2.419 137 N HA 0.153 4.892 4.740 -0.001 0.000 0.277 137 N C -0.637 175.054 175.510 0.301 0.000 1.006 137 N CA -0.461 52.787 53.050 0.330 0.000 0.923 137 N CB 0.841 39.540 38.487 0.352 0.000 1.140 137 N HN 0.549 nan 8.380 nan 0.000 0.488 138 N N 2.198 121.025 118.700 0.212 0.000 2.608 138 N HA -0.217 4.522 4.740 -0.001 0.000 0.273 138 N C -1.370 174.251 175.510 0.185 0.000 1.133 138 N CA 0.962 54.082 53.050 0.117 0.000 0.726 138 N CB -1.426 37.120 38.487 0.097 0.000 0.890 138 N HN 0.492 nan 8.380 nan 0.000 0.548 139 F N -1.117 118.897 119.950 0.108 0.000 2.611 139 F HA 0.852 5.378 4.527 -0.001 0.000 0.324 139 F C -0.556 175.422 175.800 0.297 0.000 1.061 139 F CA -1.356 56.689 58.000 0.074 0.000 0.954 139 F CB 1.482 40.391 39.000 -0.153 0.000 1.301 139 F HN 0.062 nan 8.300 nan 0.000 0.482 140 Y N 2.076 122.588 120.300 0.354 0.000 2.519 140 Y HA 0.557 5.107 4.550 -0.001 0.000 0.336 140 Y C -2.831 173.336 175.900 0.446 0.000 1.089 140 Y CA -2.207 56.106 58.100 0.354 0.000 1.025 140 Y CB 2.547 41.122 38.460 0.191 0.000 1.318 140 Y HN 0.517 nan 8.280 nan 0.000 0.452 141 P HA 0.201 nan 4.420 nan 0.000 0.302 141 P C 0.119 177.261 177.300 -0.263 0.000 1.301 141 P CA 0.106 62.590 63.100 -1.027 0.000 0.745 141 P CB 1.079 32.281 31.700 -0.831 0.000 1.331 142 R N -0.363 119.872 120.500 -0.443 0.000 2.075 142 R HA -0.074 4.266 4.340 -0.001 0.000 0.232 142 R C 1.083 177.377 176.300 -0.010 0.000 1.126 142 R CA 0.761 56.610 56.100 -0.419 0.000 0.963 142 R CB -0.448 29.448 30.300 -0.674 0.000 0.858 142 R HN 0.536 nan 8.270 nan 0.000 0.435 143 E N 0.255 120.395 120.200 -0.101 0.000 2.529 143 E HA 0.093 4.443 4.350 -0.001 0.000 0.259 143 E C -1.559 174.996 176.600 -0.076 0.000 0.966 143 E CA 0.266 56.610 56.400 -0.093 0.000 0.937 143 E CB 0.590 30.202 29.700 -0.147 0.000 0.923 143 E HN 0.369 nan 8.360 nan 0.000 0.468 144 A N 4.822 127.605 122.820 -0.062 0.000 2.555 144 A HA 0.372 4.691 4.320 -0.001 0.000 0.297 144 A C -1.358 176.173 177.584 -0.087 0.000 1.060 144 A CA -0.834 51.142 52.037 -0.102 0.000 0.710 144 A CB 1.526 20.402 19.000 -0.208 0.000 1.282 144 A HN 0.581 nan 8.150 nan 0.000 0.399 145 K N 2.021 122.361 120.400 -0.100 0.000 2.307 145 K HA 0.672 4.992 4.320 -0.001 0.000 0.263 145 K C -1.465 175.067 176.600 -0.113 0.000 0.973 145 K CA -0.408 55.828 56.287 -0.085 0.000 0.846 145 K CB 1.496 33.951 32.500 -0.075 0.000 1.100 145 K HN 0.497 nan 8.250 nan 0.000 0.438 146 V N 4.461 124.309 119.914 -0.109 0.000 2.417 146 V HA 0.339 4.459 4.120 -0.001 0.000 0.291 146 V C -0.619 175.370 176.094 -0.175 0.000 1.024 146 V CA -0.782 61.411 62.300 -0.177 0.000 0.861 146 V CB 1.507 33.217 31.823 -0.188 0.000 0.985 146 V HN 0.807 nan 8.190 nan 0.000 0.436 147 Q N 2.838 122.498 119.800 -0.233 0.000 2.337 147 Q HA 0.424 4.764 4.340 -0.001 0.000 0.270 147 Q C -1.606 174.239 176.000 -0.257 0.000 1.043 147 Q CA -0.516 55.186 55.803 -0.167 0.000 0.794 147 Q CB 2.783 31.475 28.738 -0.076 0.000 1.281 147 Q HN 0.738 nan 8.270 nan 0.000 0.446 148 W N 2.804 124.106 121.300 0.003 0.000 2.316 148 W HA 0.343 5.003 4.660 -0.001 0.000 0.311 148 W C 0.039 176.537 176.519 -0.034 0.000 1.217 148 W CA -0.360 56.988 57.345 0.005 0.000 1.199 148 W CB 0.920 30.399 29.460 0.032 0.000 1.202 148 W HN 0.156 nan 8.180 nan 0.000 0.528 149 K N 2.953 123.474 120.400 0.201 0.000 2.397 149 K HA 0.638 4.958 4.320 -0.001 0.000 0.253 149 K C -1.332 175.244 176.600 -0.039 0.000 0.932 149 K CA -1.097 55.216 56.287 0.043 0.000 0.795 149 K CB 2.521 35.009 32.500 -0.021 0.000 1.159 149 K HN 0.140 nan 8.250 nan 0.000 0.424 150 V N 2.356 122.162 119.914 -0.180 0.000 2.487 150 V HA 0.076 4.196 4.120 -0.001 0.000 0.298 150 V C -0.306 175.541 176.094 -0.412 0.000 1.028 150 V CA -0.774 61.261 62.300 -0.442 0.000 0.860 150 V CB 1.461 32.959 31.823 -0.542 0.000 0.991 150 V HN 0.820 nan 8.190 nan 0.000 0.427 151 D N 4.894 125.060 120.400 -0.390 0.000 2.764 151 D HA -0.229 4.410 4.640 -0.001 0.000 0.223 151 D C 1.068 177.264 176.300 -0.172 0.000 1.207 151 D CA 1.433 55.292 54.000 -0.235 0.000 0.614 151 D CB -0.645 40.044 40.800 -0.185 0.000 1.007 151 D HN 0.824 nan 8.370 nan 0.000 0.407 152 N N -3.139 115.471 118.700 -0.150 0.000 2.921 152 N HA -0.220 4.520 4.740 -0.001 0.000 0.205 152 N C 0.335 175.787 175.510 -0.096 0.000 0.945 152 N CA 1.453 54.441 53.050 -0.102 0.000 1.048 152 N CB -1.435 37.006 38.487 -0.078 0.000 0.981 152 N HN 0.541 nan 8.380 nan 0.000 0.590 153 A N 1.033 123.775 122.820 -0.131 0.000 2.451 153 A HA 0.431 4.751 4.320 -0.001 0.000 0.266 153 A C 0.514 178.055 177.584 -0.072 0.000 1.119 153 A CA -0.184 51.789 52.037 -0.107 0.000 0.786 153 A CB 0.086 19.000 19.000 -0.144 0.000 1.061 153 A HN 0.348 nan 8.150 nan 0.000 0.503 154 L N 3.256 124.457 121.223 -0.035 0.000 2.418 154 L HA 0.212 4.551 4.340 -0.001 0.000 0.274 154 L C 0.290 177.172 176.870 0.019 0.000 1.135 154 L CA 0.288 55.130 54.840 0.003 0.000 0.870 154 L CB 0.363 42.424 42.059 0.003 0.000 1.154 154 L HN 0.696 nan 8.230 nan 0.000 0.462 155 Q N 3.115 122.955 119.800 0.067 0.000 2.368 155 Q HA 0.395 4.735 4.340 -0.001 0.000 0.237 155 Q C -0.549 175.498 176.000 0.078 0.000 0.987 155 Q CA -0.117 55.728 55.803 0.071 0.000 0.896 155 Q CB 1.415 30.222 28.738 0.114 0.000 1.241 155 Q HN 0.757 nan 8.270 nan 0.000 0.485 156 S N -1.274 114.458 115.700 0.054 0.000 2.605 156 S HA 0.482 4.951 4.470 -0.001 0.000 0.279 156 S C 0.027 174.651 174.600 0.041 0.000 1.166 156 S CA 0.306 58.538 58.200 0.052 0.000 0.975 156 S CB 0.662 63.884 63.200 0.037 0.000 1.111 156 S HN 0.854 nan 8.310 nan 0.000 0.465 157 G N 3.664 112.493 108.800 0.048 0.000 2.159 157 G HA2 -0.243 3.717 3.960 -0.001 0.000 0.256 157 G HA3 -0.243 3.717 3.960 -0.001 0.000 0.256 157 G C -0.016 174.900 174.900 0.028 0.000 0.977 157 G CA 0.531 45.653 45.100 0.037 0.000 0.652 157 G HN 1.122 nan 8.290 nan 0.000 0.531 158 N N -0.211 118.502 118.700 0.022 0.000 2.433 158 N HA 0.410 5.150 4.740 -0.001 0.000 0.270 158 N C 0.069 175.561 175.510 -0.031 0.000 1.354 158 N CA 0.459 53.505 53.050 -0.007 0.000 0.889 158 N CB 0.273 38.746 38.487 -0.024 0.000 1.285 158 N HN 0.860 nan 8.380 nan 0.000 0.503 159 S N -0.483 115.234 115.700 0.028 0.000 2.595 159 S HA 0.690 5.160 4.470 -0.001 0.000 0.281 159 S C -1.171 173.490 174.600 0.102 0.000 1.117 159 S CA -0.855 57.383 58.200 0.063 0.000 0.873 159 S CB 2.191 65.500 63.200 0.181 0.000 1.108 159 S HN 0.317 nan 8.310 nan 0.000 0.477 160 Q N 0.427 120.299 119.800 0.119 0.000 2.345 160 Q HA 0.618 4.957 4.340 -0.001 0.000 0.275 160 Q C -1.479 174.601 176.000 0.134 0.000 1.063 160 Q CA -0.808 55.061 55.803 0.110 0.000 0.819 160 Q CB 2.103 30.884 28.738 0.072 0.000 1.356 160 Q HN 0.745 nan 8.270 nan 0.000 0.418 161 E N 0.683 120.955 120.200 0.119 0.000 2.227 161 E HA 0.572 4.922 4.350 -0.001 0.000 0.268 161 E C -1.254 175.408 176.600 0.104 0.000 0.990 161 E CA -0.645 55.829 56.400 0.123 0.000 0.856 161 E CB 2.113 31.881 29.700 0.113 0.000 1.159 161 E HN 0.520 nan 8.360 nan 0.000 0.401 162 S N 1.121 116.889 115.700 0.113 0.000 2.575 162 S HA 0.478 4.947 4.470 -0.001 0.000 0.278 162 S C -1.547 173.125 174.600 0.120 0.000 1.139 162 S CA -0.670 57.591 58.200 0.101 0.000 0.954 162 S CB 1.047 64.300 63.200 0.089 0.000 1.054 162 S HN 0.227 nan 8.310 nan 0.000 0.483 163 V N 3.846 123.829 119.914 0.115 0.000 2.656 163 V HA 0.574 4.693 4.120 -0.001 0.000 0.307 163 V C 0.765 176.935 176.094 0.127 0.000 1.051 163 V CA -0.879 61.504 62.300 0.139 0.000 0.893 163 V CB 1.533 33.440 31.823 0.140 0.000 0.999 163 V HN 0.994 nan 8.190 nan 0.000 0.426 164 T N 0.964 115.594 114.554 0.128 0.000 2.701 164 T HA 0.312 4.661 4.350 -0.001 0.000 0.303 164 T C 0.026 174.799 174.700 0.123 0.000 1.030 164 T CA -0.492 61.663 62.100 0.092 0.000 1.010 164 T CB 0.811 69.705 68.868 0.043 0.000 1.007 164 T HN 0.630 nan 8.240 nan 0.000 0.532 165 E N 0.434 120.662 120.200 0.046 0.000 2.314 165 E HA 0.142 4.492 4.350 -0.001 0.000 0.262 165 E C 0.144 176.638 176.600 -0.176 0.000 1.093 165 E CA -0.466 55.940 56.400 0.011 0.000 0.908 165 E CB 0.691 30.391 29.700 -0.000 0.000 1.091 165 E HN 0.623 nan 8.360 nan 0.000 0.425 166 Q N 1.745 121.343 119.800 -0.336 0.000 2.339 166 Q HA -0.100 4.239 4.340 -0.001 0.000 0.308 166 Q C 0.028 175.847 176.000 -0.302 0.000 1.097 166 Q CA 0.550 56.028 55.803 -0.542 0.000 1.007 166 Q CB 0.261 28.720 28.738 -0.464 0.000 1.051 166 Q HN 0.332 nan 8.270 nan 0.000 0.381 167 D N 1.301 121.524 120.400 -0.295 0.000 2.525 167 D HA -0.081 4.558 4.640 -0.001 0.000 0.235 167 D C 0.600 176.808 176.300 -0.153 0.000 1.137 167 D CA 0.330 54.222 54.000 -0.179 0.000 0.868 167 D CB 0.837 41.541 40.800 -0.159 0.000 1.180 167 D HN 0.622 nan 8.370 nan 0.000 0.465 168 S N 2.992 118.631 115.700 -0.103 0.000 2.603 168 S HA 0.001 4.471 4.470 -0.001 0.000 0.220 168 S C 0.967 175.524 174.600 -0.072 0.000 0.967 168 S CA 0.204 58.356 58.200 -0.080 0.000 0.920 168 S CB 0.348 63.518 63.200 -0.050 0.000 0.773 168 S HN 0.427 nan 8.310 nan 0.000 0.529 169 K N 0.871 121.223 120.400 -0.079 0.000 2.424 169 K HA 0.269 4.589 4.320 -0.001 0.000 0.200 169 K C 0.634 177.182 176.600 -0.087 0.000 1.279 169 K CA 0.544 56.790 56.287 -0.068 0.000 0.918 169 K CB -0.497 31.974 32.500 -0.048 0.000 1.287 169 K HN 0.193 nan 8.250 nan 0.000 0.502 170 D N 1.342 121.681 120.400 -0.100 0.000 2.213 170 D HA 0.031 4.671 4.640 -0.001 0.000 0.205 170 D C 0.173 176.373 176.300 -0.168 0.000 0.961 170 D CA 0.572 54.506 54.000 -0.110 0.000 0.853 170 D CB 0.198 40.943 40.800 -0.091 0.000 0.967 170 D HN -0.052 nan 8.370 nan 0.000 0.496 171 S N -1.043 114.531 115.700 -0.211 0.000 3.270 171 S HA -0.185 4.285 4.470 -0.001 0.000 0.293 171 S C 0.669 175.069 174.600 -0.334 0.000 1.278 171 S CA 1.025 59.045 58.200 -0.301 0.000 1.038 171 S CB -1.995 61.002 63.200 -0.339 0.000 1.218 171 S HN 0.593 nan 8.310 nan 0.000 0.659 172 T N -0.991 113.410 114.554 -0.254 0.000 2.824 172 T HA 0.681 5.031 4.350 -0.001 0.000 0.277 172 T C -0.157 174.294 174.700 -0.416 0.000 0.975 172 T CA -0.445 61.541 62.100 -0.190 0.000 0.966 172 T CB 0.724 69.550 68.868 -0.071 0.000 1.054 172 T HN 0.183 nan 8.240 nan 0.000 0.533 173 Y N -0.675 119.412 120.300 -0.353 0.000 2.549 173 Y HA 0.640 5.190 4.550 -0.001 0.000 0.339 173 Y C 0.504 176.046 175.900 -0.596 0.000 1.053 173 Y CA -0.914 56.886 58.100 -0.499 0.000 1.105 173 Y CB 2.395 40.446 38.460 -0.681 0.000 1.258 173 Y HN 0.777 nan 8.280 nan 0.000 0.478 174 S N 2.167 117.816 115.700 -0.086 0.000 2.570 174 S HA 0.756 5.226 4.470 -0.001 0.000 0.286 174 S C -1.650 173.101 174.600 0.252 0.000 1.099 174 S CA -0.848 57.432 58.200 0.134 0.000 0.913 174 S CB 2.028 65.308 63.200 0.133 0.000 1.085 174 S HN 0.614 nan 8.310 nan 0.000 0.480 175 L N 1.927 123.379 121.223 0.382 0.000 2.445 175 L HA 0.781 5.121 4.340 -0.001 0.000 0.262 175 L C -1.003 176.008 176.870 0.235 0.000 0.974 175 L CA -0.339 54.682 54.840 0.301 0.000 0.822 175 L CB 2.028 44.305 42.059 0.363 0.000 1.339 175 L HN 0.809 nan 8.230 nan 0.000 0.409 176 S N 2.260 118.075 115.700 0.192 0.000 2.482 176 S HA 0.677 5.146 4.470 -0.001 0.000 0.303 176 S C -0.671 174.047 174.600 0.197 0.000 1.091 176 S CA -0.576 57.740 58.200 0.193 0.000 1.057 176 S CB 1.830 65.130 63.200 0.168 0.000 1.031 176 S HN 0.651 nan 8.310 nan 0.000 0.485 177 S N 1.515 117.363 115.700 0.246 0.000 2.501 177 S HA 0.749 5.218 4.470 -0.001 0.000 0.301 177 S C -0.900 173.966 174.600 0.444 0.000 1.096 177 S CA -0.427 57.975 58.200 0.337 0.000 1.063 177 S CB 1.068 64.483 63.200 0.358 0.000 1.042 177 S HN 0.840 nan 8.310 nan 0.000 0.494 178 T N 4.533 119.291 114.554 0.341 0.000 2.881 178 T HA 0.423 4.772 4.350 -0.001 0.000 0.291 178 T C -1.051 173.657 174.700 0.014 0.000 0.990 178 T CA -0.415 61.797 62.100 0.186 0.000 0.976 178 T CB 1.034 69.966 68.868 0.107 0.000 0.970 178 T HN 0.525 nan 8.240 nan 0.000 0.438 179 L N 3.783 124.841 121.223 -0.275 0.000 2.282 179 L HA 0.718 5.057 4.340 -0.001 0.000 0.288 179 L C -0.397 176.315 176.870 -0.263 0.000 1.033 179 L CA 0.215 54.752 54.840 -0.505 0.000 0.807 179 L CB 1.234 42.529 42.059 -1.273 0.000 1.209 179 L HN 0.583 nan 8.230 nan 0.000 0.423 180 T N 6.300 120.759 114.554 -0.157 0.000 2.807 180 T HA 0.709 5.058 4.350 -0.001 0.000 0.279 180 T C -0.501 174.168 174.700 -0.051 0.000 0.993 180 T CA -0.409 61.638 62.100 -0.088 0.000 0.970 180 T CB 1.098 69.935 68.868 -0.052 0.000 0.950 180 T HN 0.502 nan 8.240 nan 0.000 0.441 181 L N 1.971 123.180 121.223 -0.024 0.000 2.434 181 L HA 0.543 4.883 4.340 -0.001 0.000 0.260 181 L C 0.533 177.424 176.870 0.035 0.000 0.983 181 L CA -1.196 53.666 54.840 0.036 0.000 0.820 181 L CB 2.454 44.586 42.059 0.122 0.000 1.361 181 L HN 0.783 nan 8.230 nan 0.000 0.410 182 S N 0.372 116.104 115.700 0.053 0.000 2.576 182 S HA 0.049 4.519 4.470 -0.001 0.000 0.272 182 S C 0.891 175.542 174.600 0.084 0.000 1.352 182 S CA -0.266 57.963 58.200 0.048 0.000 1.021 182 S CB 1.078 64.306 63.200 0.047 0.000 0.887 182 S HN 0.803 nan 8.310 nan 0.000 0.542 183 K N 1.180 121.618 120.400 0.064 0.000 2.152 183 K HA -0.151 4.169 4.320 -0.001 0.000 0.206 183 K C 2.172 178.855 176.600 0.138 0.000 1.048 183 K CA 1.317 57.666 56.287 0.103 0.000 0.933 183 K CB -0.841 31.693 32.500 0.056 0.000 0.721 183 K HN 0.789 nan 8.250 nan 0.000 0.447 184 A N 1.768 124.640 122.820 0.086 0.000 1.858 184 A HA -0.197 4.122 4.320 -0.001 0.000 0.216 184 A C 1.703 179.324 177.584 0.061 0.000 1.190 184 A CA 2.006 54.079 52.037 0.060 0.000 0.617 184 A CB -0.617 18.404 19.000 0.034 0.000 0.827 184 A HN 0.367 nan 8.150 nan 0.000 0.443 185 D N -1.561 118.895 120.400 0.093 0.000 2.092 185 D HA -0.178 4.461 4.640 -0.001 0.000 0.193 185 D C 1.701 178.111 176.300 0.183 0.000 0.994 185 D CA 1.668 55.736 54.000 0.113 0.000 0.828 185 D CB -0.688 40.210 40.800 0.164 0.000 0.963 185 D HN 0.537 nan 8.370 nan 0.000 0.450 186 Y N 2.019 122.405 120.300 0.143 0.000 2.096 186 Y HA -0.283 4.267 4.550 -0.001 0.000 0.278 186 Y C 1.947 177.952 175.900 0.175 0.000 1.192 186 Y CA 1.879 60.097 58.100 0.196 0.000 1.143 186 Y CB -0.047 38.453 38.460 0.068 0.000 0.963 186 Y HN -0.065 nan 8.280 nan 0.000 0.505 187 E N 0.146 120.360 120.200 0.024 0.000 2.347 187 E HA -0.126 4.223 4.350 -0.001 0.000 0.196 187 E C 1.743 178.261 176.600 -0.136 0.000 1.008 187 E CA 0.842 57.195 56.400 -0.078 0.000 0.852 187 E CB -0.154 29.556 29.700 0.017 0.000 0.783 187 E HN 0.592 nan 8.360 nan 0.000 0.505 188 K N 0.122 120.393 120.400 -0.215 0.000 2.459 188 K HA 0.024 4.344 4.320 -0.001 0.000 0.193 188 K C 0.074 176.322 176.600 -0.586 0.000 1.030 188 K CA 0.396 56.433 56.287 -0.416 0.000 1.026 188 K CB 0.201 32.366 32.500 -0.558 0.000 0.809 188 K HN 0.248 nan 8.250 nan 0.000 0.504 189 H N -1.622 117.415 119.070 -0.056 0.000 2.821 189 H HA 0.165 4.721 4.556 -0.001 0.000 0.373 189 H C 0.356 175.641 175.328 -0.072 0.000 1.165 189 H CA -0.749 55.230 56.048 -0.115 0.000 1.154 189 H CB 2.203 31.820 29.762 -0.241 0.000 1.765 189 H HN -0.289 nan 8.280 nan 0.000 0.549 190 K N 0.596 121.008 120.400 0.020 0.000 2.262 190 K HA 0.221 4.541 4.320 -0.001 0.000 0.200 190 K C -0.504 176.108 176.600 0.019 0.000 1.058 190 K CA 0.476 56.782 56.287 0.032 0.000 0.974 190 K CB 0.765 33.266 32.500 0.003 0.000 0.910 190 K HN 0.351 nan 8.250 nan 0.000 0.484 191 V N 2.821 122.631 119.914 -0.173 0.000 2.334 191 V HA 0.327 4.446 4.120 -0.001 0.000 0.281 191 V C -1.347 174.499 176.094 -0.413 0.000 1.016 191 V CA -0.833 61.344 62.300 -0.205 0.000 0.832 191 V CB 0.680 32.416 31.823 -0.145 0.000 0.999 191 V HN 0.061 nan 8.190 nan 0.000 0.439 192 Y N 3.046 123.095 120.300 -0.418 0.000 2.331 192 Y HA 0.773 5.322 4.550 -0.001 0.000 0.338 192 Y C 0.408 176.210 175.900 -0.163 0.000 0.976 192 Y CA -0.626 57.293 58.100 -0.302 0.000 1.137 192 Y CB 1.909 40.082 38.460 -0.479 0.000 1.172 192 Y HN 0.692 nan 8.280 nan 0.000 0.478 193 A N 2.113 125.018 122.820 0.141 0.000 2.422 193 A HA 0.735 5.054 4.320 -0.001 0.000 0.302 193 A C -0.874 176.745 177.584 0.058 0.000 1.041 193 A CA -0.820 51.273 52.037 0.093 0.000 0.708 193 A CB 0.449 19.445 19.000 -0.008 0.000 1.257 193 A HN 0.955 nan 8.150 nan 0.000 0.414 194 c N 1.080 119.573 118.600 -0.177 0.000 2.355 194 c HA 0.847 5.416 4.570 -0.001 0.000 0.332 194 c C -0.190 173.714 174.090 -0.309 0.000 1.255 194 c CA -0.638 55.373 56.329 -0.530 0.000 1.792 194 c CB 0.473 42.355 42.510 -1.047 0.000 2.300 194 c HN 0.971 nan 8.230 nan 0.000 0.515 195 E N 2.384 122.412 120.200 -0.288 0.000 2.171 195 E HA 0.654 5.004 4.350 -0.001 0.000 0.271 195 E C -1.430 175.049 176.600 -0.203 0.000 0.916 195 E CA -0.472 55.812 56.400 -0.194 0.000 0.774 195 E CB 1.805 31.422 29.700 -0.138 0.000 1.128 195 E HN 0.723 nan 8.360 nan 0.000 0.403 196 V N 3.683 123.493 119.914 -0.173 0.000 2.495 196 V HA 0.386 4.506 4.120 -0.001 0.000 0.298 196 V C -0.315 175.705 176.094 -0.123 0.000 1.031 196 V CA -0.597 61.602 62.300 -0.168 0.000 0.871 196 V CB 2.025 33.732 31.823 -0.194 0.000 0.988 196 V HN 0.774 nan 8.190 nan 0.000 0.432 197 T N 3.792 118.281 114.554 -0.109 0.000 2.829 197 T HA 0.689 5.038 4.350 -0.001 0.000 0.280 197 T C -1.019 173.657 174.700 -0.041 0.000 0.999 197 T CA -0.464 61.592 62.100 -0.073 0.000 0.983 197 T CB 1.107 69.931 68.868 -0.073 0.000 0.968 197 T HN 0.893 nan 8.240 nan 0.000 0.446 198 H N 0.746 119.735 119.070 -0.135 0.000 3.094 198 H HA 0.230 4.786 4.556 -0.001 0.000 0.346 198 H C 0.928 176.209 175.328 -0.079 0.000 1.238 198 H CA -0.684 55.284 56.048 -0.133 0.000 1.209 198 H CB 1.513 31.160 29.762 -0.191 0.000 1.911 198 H HN 0.576 nan 8.280 nan 0.000 0.540 199 Q N 2.356 121.983 119.800 -0.289 0.000 2.364 199 Q HA -0.041 4.298 4.340 -0.001 0.000 0.209 199 Q C 1.308 177.350 176.000 0.071 0.000 0.977 199 Q CA 1.458 57.195 55.803 -0.110 0.000 0.885 199 Q CB -0.006 28.626 28.738 -0.177 0.000 0.941 199 Q HN 0.770 nan 8.270 nan 0.000 0.464 200 G N 1.282 110.288 108.800 0.343 0.000 2.498 200 G HA2 0.022 3.981 3.960 -0.001 0.000 0.219 200 G HA3 0.022 3.981 3.960 -0.001 0.000 0.219 200 G C 0.424 175.391 174.900 0.111 0.000 1.119 200 G CA 0.253 45.507 45.100 0.256 0.000 0.766 200 G HN 0.225 nan 8.290 nan 0.000 0.552 201 L N 0.434 121.707 121.223 0.084 0.000 2.362 201 L HA 0.271 4.610 4.340 -0.001 0.000 0.275 201 L C 1.412 178.286 176.870 0.007 0.000 0.998 201 L CA -0.622 54.232 54.840 0.024 0.000 0.820 201 L CB 2.291 44.349 42.059 -0.002 0.000 1.270 201 L HN 0.079 nan 8.230 nan 0.000 0.415 202 S N -0.172 115.528 115.700 -0.001 0.000 2.382 202 S HA -0.027 4.443 4.470 -0.001 0.000 0.228 202 S C 0.817 175.407 174.600 -0.017 0.000 1.027 202 S CA 0.425 58.620 58.200 -0.008 0.000 0.991 202 S CB -0.059 63.137 63.200 -0.008 0.000 0.823 202 S HN 0.531 nan 8.310 nan 0.000 0.469 203 S N 1.890 117.576 115.700 -0.023 0.000 2.566 203 S HA 0.624 5.094 4.470 -0.001 0.000 0.298 203 S C -2.823 171.753 174.600 -0.041 0.000 1.083 203 S CA -1.461 56.720 58.200 -0.031 0.000 0.978 203 S CB 1.429 64.609 63.200 -0.032 0.000 1.073 203 S HN 0.081 nan 8.310 nan 0.000 0.491 204 P HA 0.164 nan 4.420 nan 0.000 0.267 204 P C -1.253 176.004 177.300 -0.073 0.000 1.200 204 P CA -0.254 62.807 63.100 -0.064 0.000 0.772 204 P CB 0.337 31.997 31.700 -0.068 0.000 0.855 205 V N 3.458 123.317 119.914 -0.092 0.000 2.398 205 V HA 0.312 4.432 4.120 -0.001 0.000 0.286 205 V C 0.212 176.237 176.094 -0.115 0.000 1.026 205 V CA -0.077 62.162 62.300 -0.101 0.000 0.868 205 V CB 1.520 33.273 31.823 -0.117 0.000 0.982 205 V HN 0.529 nan 8.190 nan 0.000 0.443 206 T N 5.730 120.224 114.554 -0.099 0.000 2.779 206 T HA 0.507 4.856 4.350 -0.001 0.000 0.280 206 T C -0.453 174.196 174.700 -0.085 0.000 0.987 206 T CA -0.844 61.197 62.100 -0.097 0.000 0.966 206 T CB 1.137 69.959 68.868 -0.077 0.000 0.933 206 T HN 0.395 nan 8.240 nan 0.000 0.442 207 K N 2.573 122.923 120.400 -0.084 0.000 2.292 207 K HA 0.705 5.025 4.320 -0.001 0.000 0.257 207 K C -0.325 176.288 176.600 0.022 0.000 0.940 207 K CA -0.701 55.561 56.287 -0.043 0.000 0.811 207 K CB 1.982 34.442 32.500 -0.066 0.000 1.120 207 K HN 0.790 nan 8.250 nan 0.000 0.428 208 S N 1.369 117.104 115.700 0.059 0.000 2.595 208 S HA 0.839 5.308 4.470 -0.001 0.000 0.281 208 S C -0.691 174.028 174.600 0.198 0.000 1.117 208 S CA -0.923 57.330 58.200 0.087 0.000 0.873 208 S CB 1.192 64.397 63.200 0.008 0.000 1.108 208 S HN 0.483 nan 8.310 nan 0.000 0.477 209 F N -0.662 119.367 119.950 0.132 0.000 2.613 209 F HA 0.799 5.325 4.527 -0.001 0.000 0.314 209 F C -1.309 174.587 175.800 0.160 0.000 1.075 209 F CA -1.102 56.969 58.000 0.120 0.000 0.945 209 F CB 1.104 40.171 39.000 0.112 0.000 1.310 209 F HN 0.440 nan 8.300 nan 0.000 0.467 210 N N 1.941 120.802 118.700 0.269 0.000 2.425 210 N HA 0.276 5.015 4.740 -0.001 0.000 0.268 210 N C -0.837 174.867 175.510 0.324 0.000 0.991 210 N CA -0.681 52.476 53.050 0.178 0.000 0.931 210 N CB 1.618 40.173 38.487 0.115 0.000 1.130 210 N HN 0.723 nan 8.380 nan 0.000 0.493 211 R N 1.170 121.838 120.500 0.279 0.000 2.523 211 R HA 0.068 4.408 4.340 -0.001 0.000 0.281 211 R C 0.892 177.303 176.300 0.186 0.000 0.969 211 R CA 1.297 57.564 56.100 0.278 0.000 1.093 211 R CB -0.214 30.113 30.300 0.044 0.000 0.917 211 R HN 0.847 nan 8.270 nan 0.000 0.408 212 G N 1.908 110.820 108.800 0.186 0.000 2.166 212 G HA2 -0.329 3.631 3.960 -0.001 0.000 0.260 212 G HA3 -0.329 3.631 3.960 -0.001 0.000 0.260 212 G C -0.011 174.948 174.900 0.099 0.000 0.986 212 G CA 0.450 45.621 45.100 0.118 0.000 0.683 212 G HN 0.923 nan 8.290 nan 0.000 0.527 213 A N 0.000 122.894 122.820 0.124 0.000 2.254 213 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 213 A CA 0.000 52.096 52.037 0.098 0.000 0.836 213 A CB 0.000 19.058 19.000 0.097 0.000 0.831 213 A HN 0.000 nan 8.150 nan 0.000 0.486