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 1v7n_1_K 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 0.000 176.565 176.600 -0.058 0.000 1.382 1 E CA 0.000 56.377 56.400 -0.039 0.000 0.976 1 E CB 0.000 29.689 29.700 -0.019 0.000 0.812 2 V N 1.181 121.012 119.914 -0.138 0.000 2.508 2 V HA 0.706 4.825 4.120 -0.001 0.000 0.281 2 V C -0.098 175.864 176.094 -0.221 0.000 1.041 2 V CA 0.316 62.470 62.300 -0.244 0.000 1.016 2 V CB 1.323 32.736 31.823 -0.682 0.000 0.984 2 V HN 0.404 nan 8.190 nan 0.000 0.478 3 K N 5.399 125.749 120.400 -0.084 0.000 2.385 3 K HA 0.727 5.046 4.320 -0.001 0.000 0.248 3 K C -1.892 174.734 176.600 0.043 0.000 0.955 3 K CA -0.900 55.375 56.287 -0.020 0.000 0.816 3 K CB 1.998 34.508 32.500 0.018 0.000 1.250 3 K HN 0.758 nan 8.250 nan 0.000 0.434 4 L N 1.808 123.067 121.223 0.059 0.000 2.408 4 L HA 0.479 4.818 4.340 -0.001 0.000 0.268 4 L C -0.968 175.959 176.870 0.095 0.000 0.986 4 L CA -0.746 54.150 54.840 0.092 0.000 0.820 4 L CB 2.046 44.165 42.059 0.100 0.000 1.303 4 L HN 0.606 nan 8.230 nan 0.000 0.411 5 E N 1.603 121.854 120.200 0.085 0.000 2.182 5 E HA 0.368 4.717 4.350 -0.001 0.000 0.258 5 E C -1.342 175.324 176.600 0.111 0.000 0.879 5 E CA -0.420 56.033 56.400 0.088 0.000 0.754 5 E CB 1.208 30.945 29.700 0.062 0.000 1.162 5 E HN 0.503 nan 8.360 nan 0.000 0.419 6 E N 2.086 122.372 120.200 0.143 0.000 2.146 6 E HA 0.352 4.701 4.350 -0.001 0.000 0.282 6 E C -0.702 175.981 176.600 0.139 0.000 0.989 6 E CA -0.564 55.947 56.400 0.186 0.000 0.799 6 E CB 1.704 31.555 29.700 0.251 0.000 1.088 6 E HN 0.274 nan 8.360 nan 0.000 0.397 7 S N 2.486 118.271 115.700 0.141 0.000 2.600 7 S HA 0.869 5.338 4.470 -0.001 0.000 0.300 7 S C 0.344 174.997 174.600 0.088 0.000 1.087 7 S CA 0.331 58.589 58.200 0.095 0.000 0.965 7 S CB 1.703 64.955 63.200 0.087 0.000 1.089 7 S HN 0.793 nan 8.310 nan 0.000 0.496 8 G N 1.636 110.458 108.800 0.037 0.000 2.433 8 G HA2 0.350 4.309 3.960 -0.001 0.000 0.211 8 G HA3 0.350 4.309 3.960 -0.001 0.000 0.211 8 G C 0.789 175.670 174.900 -0.031 0.000 1.214 8 G CA 0.243 45.337 45.100 -0.010 0.000 1.271 8 G HN 2.388 nan 8.290 nan 0.000 0.503 9 G N 0.006 108.772 108.800 -0.057 0.000 3.488 9 G HA2 0.463 4.422 3.960 -0.001 0.000 0.612 9 G HA3 0.463 4.422 3.960 -0.001 0.000 0.612 9 G C 1.512 176.391 174.900 -0.036 0.000 1.622 9 G CA 1.192 46.268 45.100 -0.041 0.000 1.268 9 G HN 2.978 nan 8.290 nan 0.000 0.593 10 G N 0.539 109.320 108.800 -0.031 0.000 2.247 10 G HA2 0.334 4.293 3.960 -0.001 0.000 0.229 10 G HA3 0.334 4.293 3.960 -0.001 0.000 0.229 10 G C -0.590 174.311 174.900 0.002 0.000 1.345 10 G CA -0.323 44.762 45.100 -0.025 0.000 1.100 10 G HN 1.485 nan 8.290 nan 0.000 0.473 11 L N 1.432 122.671 121.223 0.026 0.000 2.290 11 L HA 0.625 4.964 4.340 -0.001 0.000 0.284 11 L C -0.016 176.878 176.870 0.040 0.000 1.078 11 L CA -0.449 54.433 54.840 0.070 0.000 0.815 11 L CB 0.736 42.861 42.059 0.110 0.000 1.162 11 L HN 0.788 nan 8.230 nan 0.000 0.435 12 V N 2.254 122.194 119.914 0.044 0.000 2.808 12 V HA 0.352 4.471 4.120 -0.001 0.000 0.308 12 V C -0.527 175.589 176.094 0.036 0.000 1.099 12 V CA -1.193 61.121 62.300 0.023 0.000 0.920 12 V CB 1.703 33.523 31.823 -0.005 0.000 1.014 12 V HN 0.700 nan 8.190 nan 0.000 0.425 13 Q N 2.348 122.163 119.800 0.025 0.000 2.330 13 Q HA 0.275 4.614 4.340 -0.001 0.000 0.279 13 Q C -2.416 173.598 176.000 0.023 0.000 1.024 13 Q CA -1.436 54.380 55.803 0.022 0.000 0.900 13 Q CB 0.077 28.822 28.738 0.010 0.000 1.221 13 Q HN 0.479 nan 8.270 nan 0.000 0.396 14 P HA -0.202 nan 4.420 nan 0.000 0.270 14 P C 0.886 178.197 177.300 0.018 0.000 1.181 14 P CA 1.609 64.725 63.100 0.027 0.000 0.767 14 P CB 0.137 31.849 31.700 0.021 0.000 0.799 15 G N 0.653 109.465 108.800 0.020 0.000 2.216 15 G HA2 -0.264 3.695 3.960 -0.001 0.000 0.269 15 G HA3 -0.264 3.695 3.960 -0.001 0.000 0.269 15 G C 0.797 175.701 174.900 0.007 0.000 0.981 15 G CA 0.654 45.760 45.100 0.010 0.000 0.658 15 G HN 0.904 nan 8.290 nan 0.000 0.539 16 G N -1.201 107.603 108.800 0.008 0.000 2.666 16 G HA2 0.659 4.618 3.960 -0.001 0.000 0.207 16 G HA3 0.659 4.618 3.960 -0.001 0.000 0.207 16 G C -0.083 174.814 174.900 -0.006 0.000 1.481 16 G CA 0.603 45.702 45.100 -0.002 0.000 1.071 16 G HN 1.138 nan 8.290 nan 0.000 0.572 17 S N -1.284 114.403 115.700 -0.023 0.000 2.542 17 S HA 0.513 4.983 4.470 -0.001 0.000 0.276 17 S C -0.936 173.621 174.600 -0.072 0.000 1.148 17 S CA -0.483 57.691 58.200 -0.043 0.000 0.886 17 S CB 1.676 64.855 63.200 -0.035 0.000 1.109 17 S HN 0.712 nan 8.310 nan 0.000 0.458 18 M N 2.281 121.809 119.600 -0.119 0.000 2.446 18 M HA 0.517 4.996 4.480 -0.001 0.000 0.294 18 M C -1.696 174.492 176.300 -0.187 0.000 1.158 18 M CA -0.517 54.696 55.300 -0.144 0.000 0.899 18 M CB 1.914 34.409 32.600 -0.176 0.000 1.687 18 M HN 0.532 nan 8.290 nan 0.000 0.455 19 K N 5.021 125.330 120.400 -0.152 0.000 2.257 19 K HA 0.430 4.749 4.320 -0.001 0.000 0.270 19 K C -1.223 175.303 176.600 -0.124 0.000 1.098 19 K CA -0.338 55.857 56.287 -0.154 0.000 0.943 19 K CB 0.358 32.778 32.500 -0.133 0.000 1.316 19 K HN 0.731 nan 8.250 nan 0.000 0.447 20 L N 2.286 123.384 121.223 -0.209 0.000 2.410 20 L HA 0.121 4.460 4.340 -0.001 0.000 0.273 20 L C 0.145 177.089 176.870 0.124 0.000 1.152 20 L CA 0.159 54.890 54.840 -0.182 0.000 0.855 20 L CB 1.201 42.886 42.059 -0.623 0.000 1.129 20 L HN 0.520 nan 8.230 nan 0.000 0.463 21 S N 2.042 117.910 115.700 0.279 0.000 2.594 21 S HA 0.330 4.799 4.470 -0.001 0.000 0.296 21 S C -1.060 173.731 174.600 0.319 0.000 1.124 21 S CA -0.459 57.979 58.200 0.396 0.000 1.011 21 S CB 1.633 65.014 63.200 0.302 0.000 1.016 21 S HN 0.663 nan 8.310 nan 0.000 0.485 22 c N 4.602 123.317 118.600 0.193 0.000 2.335 22 c HA 0.789 5.358 4.570 -0.001 0.000 0.318 22 c C 0.603 174.628 174.090 -0.110 0.000 1.150 22 c CA -0.496 55.856 56.329 0.039 0.000 1.466 22 c CB -1.186 41.297 42.510 -0.046 0.000 2.024 22 c HN 0.966 nan 8.230 nan 0.000 0.429 23 A N 4.133 126.919 122.820 -0.056 0.000 2.354 23 A HA 0.768 5.087 4.320 -0.001 0.000 0.269 23 A C 0.105 177.666 177.584 -0.038 0.000 1.109 23 A CA -0.024 51.950 52.037 -0.104 0.000 0.800 23 A CB 0.508 19.480 19.000 -0.046 0.000 1.045 23 A HN 1.460 nan 8.150 nan 0.000 0.489 24 A N 1.823 124.601 122.820 -0.070 0.000 2.330 24 A HA 0.695 5.014 4.320 -0.001 0.000 0.313 24 A C 0.179 177.824 177.584 0.102 0.000 1.124 24 A CA 0.105 52.225 52.037 0.138 0.000 0.774 24 A CB 0.877 20.092 19.000 0.359 0.000 1.198 24 A HN 1.870 nan 8.150 nan 0.000 0.465 25 S N 1.670 117.472 115.700 0.170 0.000 2.718 25 S HA 0.690 5.160 4.470 -0.001 0.000 0.300 25 S C 0.650 175.378 174.600 0.212 0.000 1.117 25 S CA 0.148 58.417 58.200 0.116 0.000 1.002 25 S CB 1.091 64.328 63.200 0.063 0.000 1.092 25 S HN 2.532 nan 8.310 nan 0.000 0.542 26 G N 1.368 110.241 108.800 0.122 0.000 2.137 26 G HA2 0.111 4.071 3.960 -0.001 0.000 0.241 26 G HA3 0.111 4.071 3.960 -0.001 0.000 0.241 26 G C -0.210 174.855 174.900 0.274 0.000 0.689 26 G CA 0.756 45.931 45.100 0.126 0.000 1.099 26 G HN 2.275 nan 8.290 nan 0.000 0.332 27 F N -1.197 118.742 119.950 -0.020 0.000 2.572 27 F HA 0.244 4.770 4.527 -0.001 0.000 0.256 27 F C 0.095 175.954 175.800 0.097 0.000 0.822 27 F CA -0.531 57.470 58.000 0.002 0.000 1.023 27 F CB -1.364 37.584 39.000 -0.086 0.000 1.352 27 F HN 1.146 nan 8.300 nan 0.000 0.733 28 T N 3.417 117.875 114.554 -0.161 0.000 2.232 28 T HA -0.210 4.139 4.350 -0.001 0.000 0.177 28 T C 0.806 175.250 174.700 -0.426 0.000 1.115 28 T CA 1.044 63.036 62.100 -0.179 0.000 2.562 28 T CB -0.518 68.363 68.868 0.021 0.000 0.912 28 T HN 0.840 nan 8.240 nan 0.000 0.370 29 F N 3.642 123.309 119.950 -0.471 0.000 2.075 29 F HA -0.136 4.390 4.527 -0.002 0.000 0.297 29 F C 2.602 178.285 175.800 -0.196 0.000 1.113 29 F CA 1.981 59.718 58.000 -0.438 0.000 1.218 29 F CB -0.913 37.934 39.000 -0.254 0.000 0.984 29 F HN 0.697 nan 8.300 nan 0.000 0.472 30 S N -1.010 114.659 115.700 -0.052 0.000 2.434 30 S HA -0.299 4.171 4.470 -0.001 0.000 0.243 30 S C 1.638 176.145 174.600 -0.155 0.000 1.045 30 S CA 2.008 60.184 58.200 -0.039 0.000 1.019 30 S CB -0.676 62.534 63.200 0.017 0.000 0.811 30 S HN 0.548 nan 8.310 nan 0.000 0.485 31 D N 0.828 121.125 120.400 -0.172 0.000 2.431 31 D HA 0.544 5.183 4.640 -0.001 0.000 0.213 31 D C 0.163 176.274 176.300 -0.315 0.000 1.130 31 D CA 0.344 54.267 54.000 -0.129 0.000 0.834 31 D CB 0.938 41.766 40.800 0.047 0.000 0.985 31 D HN 0.584 nan 8.370 nan 0.000 0.504 32 A N -0.002 122.602 122.820 -0.360 0.000 2.320 32 A HA 0.550 4.869 4.320 -0.001 0.000 0.334 32 A C -0.813 176.602 177.584 -0.283 0.000 1.147 32 A CA -0.593 51.176 52.037 -0.446 0.000 0.820 32 A CB 0.765 19.760 19.000 -0.008 0.000 1.218 32 A HN 0.036 nan 8.150 nan 0.000 0.482 33 W N 1.532 122.456 121.300 -0.627 0.000 2.272 33 W HA 0.523 5.182 4.660 -0.001 0.000 0.318 33 W C -0.093 176.196 176.519 -0.384 0.000 1.255 33 W CA -0.939 56.134 57.345 -0.453 0.000 1.200 33 W CB 0.456 29.645 29.460 -0.451 0.000 1.170 33 W HN 0.361 nan 8.180 nan 0.000 0.549 34 M N 2.650 122.170 119.600 -0.134 0.000 2.423 34 M HA 0.316 4.795 4.480 -0.001 0.000 0.335 34 M C -0.520 175.653 176.300 -0.212 0.000 1.177 34 M CA -0.983 54.195 55.300 -0.203 0.000 1.038 34 M CB 1.009 33.489 32.600 -0.201 0.000 1.641 34 M HN 0.300 nan 8.290 nan 0.000 0.455 35 D N 0.180 120.388 120.400 -0.321 0.000 2.423 35 D HA 0.627 5.266 4.640 -0.001 0.000 0.235 35 D C -1.458 174.715 176.300 -0.212 0.000 1.011 35 D CA 0.002 53.925 54.000 -0.128 0.000 0.963 35 D CB 1.336 42.005 40.800 -0.218 0.000 1.349 35 D HN 0.446 nan 8.370 nan 0.000 0.508 36 W N 0.501 121.921 121.300 0.201 0.000 2.587 36 W HA 0.639 5.298 4.660 -0.001 0.000 0.324 36 W C -1.017 175.675 176.519 0.289 0.000 1.040 36 W CA -0.631 56.831 57.345 0.195 0.000 1.222 36 W CB 1.502 31.050 29.460 0.146 0.000 1.381 36 W HN -0.025 nan 8.180 nan 0.000 0.483 37 V N 4.412 124.686 119.914 0.600 0.000 2.789 37 V HA 0.617 4.736 4.120 -0.001 0.000 0.311 37 V C -0.210 176.190 176.094 0.509 0.000 1.073 37 V CA -1.267 61.381 62.300 0.580 0.000 0.921 37 V CB 1.809 34.043 31.823 0.684 0.000 1.009 37 V HN 0.532 nan 8.190 nan 0.000 0.426 38 R N 3.586 124.233 120.500 0.245 0.000 2.803 38 R HA 0.730 5.069 4.340 -0.001 0.000 0.276 38 R C -1.368 174.930 176.300 -0.003 0.000 0.978 38 R CA -0.767 55.205 56.100 -0.214 0.000 0.939 38 R CB 2.461 32.175 30.300 -0.976 0.000 1.179 38 R HN 0.816 nan 8.270 nan 0.000 0.472 39 Q N 1.844 121.593 119.800 -0.085 0.000 2.274 39 Q HA 0.355 4.694 4.340 -0.001 0.000 0.268 39 Q C -1.624 174.362 176.000 -0.023 0.000 1.015 39 Q CA -0.498 55.349 55.803 0.073 0.000 0.775 39 Q CB 1.885 30.785 28.738 0.270 0.000 1.256 39 Q HN 0.860 nan 8.270 nan 0.000 0.442 40 S N 2.566 118.271 115.700 0.009 0.000 2.568 40 S HA 0.569 5.038 4.470 -0.001 0.000 0.302 40 S C -2.183 172.435 174.600 0.030 0.000 1.082 40 S CA -1.425 56.779 58.200 0.007 0.000 1.009 40 S CB 1.455 64.665 63.200 0.016 0.000 1.069 40 S HN 0.596 nan 8.310 nan 0.000 0.500 41 P HA -0.023 nan 4.420 nan 0.000 0.229 41 P C 0.461 177.782 177.300 0.035 0.000 1.150 41 P CA 1.004 64.124 63.100 0.034 0.000 0.765 41 P CB 0.116 31.837 31.700 0.034 0.000 0.783 42 E N -0.497 119.724 120.200 0.036 0.000 2.062 42 E HA -0.018 4.332 4.350 -0.001 0.000 0.196 42 E C 1.905 178.530 176.600 0.040 0.000 0.949 42 E CA 0.446 56.869 56.400 0.038 0.000 0.889 42 E CB -0.276 29.447 29.700 0.039 0.000 0.928 42 E HN -0.034 nan 8.360 nan 0.000 0.476 43 K N -0.278 120.150 120.400 0.046 0.000 1.991 43 K HA -0.012 4.308 4.320 -0.001 0.000 0.207 43 K C 0.952 177.587 176.600 0.058 0.000 1.045 43 K CA 1.812 58.132 56.287 0.054 0.000 0.937 43 K CB -0.042 32.498 32.500 0.066 0.000 0.720 43 K HN 0.343 nan 8.250 nan 0.000 0.438 44 G N -0.475 108.362 108.800 0.062 0.000 2.713 44 G HA2 -0.159 3.800 3.960 -0.001 0.000 0.215 44 G HA3 -0.159 3.800 3.960 -0.001 0.000 0.215 44 G C -1.118 173.842 174.900 0.100 0.000 1.265 44 G CA -0.178 44.963 45.100 0.067 0.000 1.204 44 G HN 0.142 nan 8.290 nan 0.000 0.545 45 L N 2.361 123.649 121.223 0.107 0.000 2.319 45 L HA 0.600 4.939 4.340 -0.001 0.000 0.280 45 L C 0.229 177.202 176.870 0.171 0.000 1.099 45 L CA 0.132 55.066 54.840 0.158 0.000 0.828 45 L CB 1.131 43.262 42.059 0.119 0.000 1.150 45 L HN 0.811 nan 8.230 nan 0.000 0.442 46 E N 4.494 124.831 120.200 0.230 0.000 2.313 46 E HA 0.151 4.500 4.350 -0.001 0.000 0.280 46 E C -1.479 175.320 176.600 0.332 0.000 0.898 46 E CA -0.832 55.712 56.400 0.239 0.000 0.803 46 E CB 1.015 30.816 29.700 0.168 0.000 1.286 46 E HN 0.443 nan 8.360 nan 0.000 0.401 47 W N 5.843 127.275 121.300 0.220 0.000 2.313 47 W HA 0.437 5.096 4.660 -0.002 0.000 0.328 47 W C -0.593 176.104 176.519 0.298 0.000 1.197 47 W CA -0.289 57.227 57.345 0.284 0.000 1.235 47 W CB 1.362 30.978 29.460 0.260 0.000 1.158 47 W HN 0.405 nan 8.180 nan 0.000 0.578 48 V N 3.372 122.900 119.914 -0.643 0.000 2.735 48 V HA 0.503 4.622 4.120 -0.001 0.000 0.234 48 V C 0.498 175.780 176.094 -1.353 0.000 1.121 48 V CA 0.887 62.810 62.300 -0.628 0.000 1.160 48 V CB -0.499 31.356 31.823 0.052 0.000 0.908 48 V HN 0.743 nan 8.190 nan 0.000 0.495 49 A N 0.005 122.175 122.820 -1.084 0.000 2.540 49 A HA 0.662 4.981 4.320 -0.001 0.000 0.297 49 A C -0.926 176.957 177.584 0.499 0.000 1.056 49 A CA -0.392 51.473 52.037 -0.286 0.000 0.700 49 A CB 1.648 20.589 19.000 -0.099 0.000 1.280 49 A HN 0.289 nan 8.150 nan 0.000 0.398 50 E N 1.484 122.087 120.200 0.672 0.000 2.299 50 E HA 0.779 5.128 4.350 -0.001 0.000 0.260 50 E C -1.540 175.096 176.600 0.060 0.000 0.944 50 E CA -0.722 55.895 56.400 0.361 0.000 0.815 50 E CB 1.884 31.714 29.700 0.216 0.000 1.252 50 E HN 0.784 nan 8.360 nan 0.000 0.418 51 I N 2.717 123.240 120.570 -0.078 0.000 2.605 51 I HA 0.295 4.464 4.170 -0.001 0.000 0.276 51 I C -0.577 175.355 176.117 -0.308 0.000 1.161 51 I CA -0.468 60.744 61.300 -0.146 0.000 1.064 51 I CB 0.676 38.656 38.000 -0.034 0.000 1.238 51 I HN 0.589 nan 8.210 nan 0.000 0.487 52 R N 2.794 122.938 120.500 -0.594 0.000 2.802 52 R HA 0.037 4.376 4.340 -0.001 0.000 0.264 52 R C 0.537 176.567 176.300 -0.450 0.000 0.996 52 R CA 0.531 56.016 56.100 -1.026 0.000 1.123 52 R CB 0.474 30.087 30.300 -1.145 0.000 0.996 52 R HN 0.651 nan 8.270 nan 0.000 0.444 53 S N 0.438 115.928 115.700 -0.350 0.000 2.589 53 S HA 0.007 4.476 4.470 -0.001 0.000 0.265 53 S C 1.220 175.462 174.600 -0.597 0.000 1.342 53 S CA -0.340 57.679 58.200 -0.301 0.000 1.005 53 S CB 1.014 64.121 63.200 -0.155 0.000 0.909 53 S HN 0.599 nan 8.310 nan 0.000 0.555 54 K N 1.270 121.076 120.400 -0.991 0.000 1.990 54 K HA -0.172 4.147 4.320 -0.001 0.000 0.225 54 K C 1.749 178.103 176.600 -0.411 0.000 1.053 54 K CA 2.586 58.281 56.287 -0.985 0.000 0.982 54 K CB -0.947 31.299 32.500 -0.424 0.000 0.734 54 K HN 0.625 nan 8.250 nan 0.000 0.448 55 V N 1.359 121.132 119.914 -0.235 0.000 3.025 55 V HA -0.267 3.852 4.120 -0.001 0.000 0.269 55 V C 1.329 177.376 176.094 -0.079 0.000 1.159 55 V CA 1.942 64.173 62.300 -0.115 0.000 1.171 55 V CB -0.812 30.968 31.823 -0.071 0.000 0.762 55 V HN 0.400 nan 8.190 nan 0.000 0.530 56 N N -0.500 118.131 118.700 -0.115 0.000 2.227 56 N HA 0.083 4.822 4.740 -0.001 0.000 0.196 56 N C 0.024 175.457 175.510 -0.129 0.000 1.142 56 N CA 0.258 53.269 53.050 -0.064 0.000 0.887 56 N CB 0.565 39.056 38.487 0.006 0.000 1.022 56 N HN 0.473 nan 8.380 nan 0.000 0.500 57 N N 0.323 118.913 118.700 -0.184 0.000 4.053 57 N HA -0.103 4.636 4.740 -0.001 0.000 0.262 57 N C -0.725 174.738 175.510 -0.078 0.000 1.098 57 N CA 0.092 53.068 53.050 -0.123 0.000 0.701 57 N CB -1.880 36.568 38.487 -0.065 0.000 1.362 57 N HN 0.361 nan 8.380 nan 0.000 0.611 58 H N -1.088 117.900 119.070 -0.136 0.000 2.853 58 H HA -0.253 4.302 4.556 -0.002 0.000 0.306 58 H C 1.051 176.278 175.328 -0.167 0.000 1.055 58 H CA 1.097 57.059 56.048 -0.144 0.000 1.179 58 H CB -0.722 28.995 29.762 -0.075 0.000 1.352 58 H HN 0.629 nan 8.280 nan 0.000 0.361 59 A N 0.686 123.437 122.820 -0.114 0.000 2.632 59 A HA 0.102 4.422 4.320 -0.001 0.000 0.231 59 A C 0.766 178.251 177.584 -0.166 0.000 1.027 59 A CA 0.852 52.794 52.037 -0.158 0.000 0.759 59 A CB 0.190 19.064 19.000 -0.209 0.000 0.939 59 A HN 0.405 nan 8.150 nan 0.000 0.505 60 I N 1.960 122.424 120.570 -0.177 0.000 2.648 60 I HA 0.458 4.628 4.170 -0.001 0.000 0.304 60 I C 0.029 175.952 176.117 -0.323 0.000 1.009 60 I CA -0.401 60.775 61.300 -0.207 0.000 1.114 60 I CB 1.655 39.555 38.000 -0.167 0.000 1.293 60 I HN 0.685 nan 8.210 nan 0.000 0.449 61 H N 3.555 122.550 119.070 -0.125 0.000 2.895 61 H HA 0.556 5.112 4.556 -0.001 0.000 0.373 61 H C -1.582 173.695 175.328 -0.084 0.000 1.174 61 H CA -0.364 55.740 56.048 0.094 0.000 1.144 61 H CB 2.724 32.666 29.762 0.301 0.000 1.793 61 H HN 0.427 nan 8.280 nan 0.000 0.551 62 Y N -0.796 119.694 120.300 0.316 0.000 2.581 62 Y HA 0.521 5.070 4.550 -0.001 0.000 0.345 62 Y C 0.133 175.980 175.900 -0.088 0.000 1.036 62 Y CA -1.040 57.011 58.100 -0.082 0.000 1.042 62 Y CB 1.562 39.987 38.460 -0.058 0.000 1.289 62 Y HN 0.683 nan 8.280 nan 0.000 0.471 63 A N 0.858 123.558 122.820 -0.199 0.000 2.322 63 A HA 0.281 4.600 4.320 -0.001 0.000 0.269 63 A C 1.152 178.765 177.584 0.050 0.000 1.094 63 A CA -0.393 51.672 52.037 0.048 0.000 0.807 63 A CB 0.544 19.550 19.000 0.011 0.000 1.047 63 A HN 0.908 nan 8.150 nan 0.000 0.487 64 E N 1.075 121.319 120.200 0.073 0.000 2.033 64 E HA -0.153 4.196 4.350 -0.001 0.000 0.199 64 E C 2.029 178.593 176.600 -0.059 0.000 1.011 64 E CA 1.935 58.343 56.400 0.014 0.000 0.815 64 E CB -0.396 29.320 29.700 0.027 0.000 0.755 64 E HN 0.767 nan 8.360 nan 0.000 0.451 65 S N -0.042 115.631 115.700 -0.044 0.000 2.490 65 S HA -0.159 4.310 4.470 -0.001 0.000 0.264 65 S C 1.579 176.048 174.600 -0.218 0.000 0.992 65 S CA 1.054 59.203 58.200 -0.085 0.000 0.970 65 S CB -0.135 63.051 63.200 -0.022 0.000 0.739 65 S HN 0.084 nan 8.310 nan 0.000 0.518 66 V N -0.408 119.339 119.914 -0.279 0.000 3.382 66 V HA 0.107 4.226 4.120 -0.001 0.000 0.296 66 V C 0.234 176.022 176.094 -0.510 0.000 1.529 66 V CA -0.365 61.601 62.300 -0.556 0.000 1.048 66 V CB 0.166 31.605 31.823 -0.640 0.000 0.878 66 V HN 0.281 nan 8.190 nan 0.000 0.442 67 K N 1.998 122.193 120.400 -0.342 0.000 2.405 67 K HA 0.216 4.535 4.320 -0.001 0.000 0.273 67 K C 1.390 177.794 176.600 -0.326 0.000 1.116 67 K CA 1.045 57.129 56.287 -0.339 0.000 1.155 67 K CB -0.185 32.222 32.500 -0.156 0.000 0.858 67 K HN 0.524 nan 8.250 nan 0.000 0.477 68 G N 3.319 111.884 108.800 -0.392 0.000 2.268 68 G HA2 -0.347 3.612 3.960 -0.001 0.000 0.240 68 G HA3 -0.347 3.612 3.960 -0.001 0.000 0.240 68 G C 1.058 175.796 174.900 -0.269 0.000 1.010 68 G CA 0.290 45.224 45.100 -0.277 0.000 0.618 68 G HN 0.629 nan 8.290 nan 0.000 0.516 69 R N -0.662 119.621 120.500 -0.363 0.000 2.062 69 R HA 0.348 4.688 4.340 -0.001 0.000 0.218 69 R C 0.595 176.778 176.300 -0.195 0.000 1.161 69 R CA 0.955 56.855 56.100 -0.335 0.000 0.994 69 R CB -0.103 29.896 30.300 -0.501 0.000 0.888 69 R HN 0.346 nan 8.270 nan 0.000 0.442 70 F N 1.085 120.922 119.950 -0.189 0.000 2.397 70 F HA 0.379 4.906 4.527 -0.001 0.000 0.331 70 F C 0.089 175.834 175.800 -0.093 0.000 1.090 70 F CA -1.091 56.827 58.000 -0.138 0.000 1.065 70 F CB 1.318 40.245 39.000 -0.120 0.000 1.184 70 F HN -0.238 nan 8.300 nan 0.000 0.499 71 T N 2.086 116.762 114.554 0.202 0.000 2.906 71 T HA 0.385 4.735 4.350 -0.001 0.000 0.302 71 T C -0.765 174.101 174.700 0.277 0.000 1.002 71 T CA -0.565 61.691 62.100 0.261 0.000 0.988 71 T CB 1.416 70.347 68.868 0.105 0.000 0.972 71 T HN 0.588 nan 8.240 nan 0.000 0.447 72 V N 3.670 123.816 119.914 0.385 0.000 2.583 72 V HA 0.821 4.940 4.120 -0.001 0.000 0.287 72 V C -0.101 176.131 176.094 0.231 0.000 1.051 72 V CA 0.305 62.771 62.300 0.277 0.000 1.010 72 V CB 1.210 33.171 31.823 0.230 0.000 0.988 72 V HN 1.041 nan 8.190 nan 0.000 0.478 73 S N 6.670 122.548 115.700 0.297 0.000 2.565 73 S HA 0.814 5.283 4.470 -0.001 0.000 0.269 73 S C -1.025 173.790 174.600 0.358 0.000 1.153 73 S CA -0.904 57.455 58.200 0.265 0.000 0.835 73 S CB 1.918 65.258 63.200 0.233 0.000 1.122 73 S HN 1.173 nan 8.310 nan 0.000 0.462 74 R N 0.893 121.538 120.500 0.242 0.000 2.764 74 R HA 0.772 5.111 4.340 -0.001 0.000 0.270 74 R C -2.241 174.169 176.300 0.183 0.000 1.014 74 R CA -0.909 55.319 56.100 0.213 0.000 0.904 74 R CB 1.197 31.634 30.300 0.228 0.000 1.236 74 R HN 0.607 nan 8.270 nan 0.000 0.466 75 D N 0.431 120.925 120.400 0.156 0.000 2.479 75 D HA 0.175 4.814 4.640 -0.001 0.000 0.246 75 D C -0.743 175.595 176.300 0.064 0.000 1.336 75 D CA -0.559 53.511 54.000 0.116 0.000 0.967 75 D CB 1.672 42.564 40.800 0.154 0.000 1.275 75 D HN 0.483 nan 8.370 nan 0.000 0.577 76 D N 1.113 121.604 120.400 0.152 0.000 2.269 76 D HA -0.106 4.533 4.640 -0.001 0.000 0.208 76 D C 1.829 178.202 176.300 0.122 0.000 0.963 76 D CA 1.274 55.439 54.000 0.274 0.000 0.864 76 D CB 0.298 41.264 40.800 0.277 0.000 0.936 76 D HN 0.471 nan 8.370 nan 0.000 0.505 77 S N -0.762 114.963 115.700 0.042 0.000 2.470 77 S HA -0.002 4.467 4.470 -0.001 0.000 0.225 77 S C 1.726 176.301 174.600 -0.041 0.000 1.006 77 S CA 0.456 58.663 58.200 0.011 0.000 0.934 77 S CB 0.191 63.402 63.200 0.018 0.000 0.778 77 S HN -0.053 nan 8.310 nan 0.000 0.517 78 K N 1.109 121.455 120.400 -0.091 0.000 2.353 78 K HA 0.225 4.544 4.320 -0.001 0.000 0.195 78 K C 0.264 176.677 176.600 -0.311 0.000 1.031 78 K CA 0.648 56.852 56.287 -0.138 0.000 1.079 78 K CB 0.187 32.636 32.500 -0.084 0.000 0.857 78 K HN 0.422 nan 8.250 nan 0.000 0.535 79 S N -0.690 114.727 115.700 -0.471 0.000 3.587 79 S HA -0.179 4.290 4.470 -0.001 0.000 0.337 79 S C -0.234 173.125 174.600 -2.068 0.000 1.119 79 S CA 0.752 58.267 58.200 -1.143 0.000 0.976 79 S CB -2.600 60.347 63.200 -0.422 0.000 0.922 79 S HN 0.245 nan 8.310 nan 0.000 0.503 80 S N -0.071 114.821 115.700 -1.347 0.000 2.537 80 S HA 0.819 5.288 4.470 -0.001 0.000 0.301 80 S C -0.208 173.854 174.600 -0.896 0.000 1.092 80 S CA -0.651 56.988 58.200 -0.935 0.000 1.048 80 S CB 2.290 65.179 63.200 -0.519 0.000 1.053 80 S HN 0.602 nan 8.310 nan 0.000 0.501 81 V N 2.719 122.285 119.914 -0.580 0.000 2.823 81 V HA 0.719 4.838 4.120 -0.001 0.000 0.312 81 V C -2.157 173.846 176.094 -0.152 0.000 1.072 81 V CA -0.700 61.411 62.300 -0.314 0.000 0.937 81 V CB 1.678 33.581 31.823 0.134 0.000 1.013 81 V HN 0.924 nan 8.190 nan 0.000 0.430 82 Y N 4.885 125.478 120.300 0.489 0.000 2.421 82 Y HA 0.546 5.095 4.550 -0.001 0.000 0.339 82 Y C -0.302 175.850 175.900 0.420 0.000 0.996 82 Y CA -0.840 57.568 58.100 0.514 0.000 1.046 82 Y CB 1.745 40.319 38.460 0.189 0.000 1.226 82 Y HN 0.404 nan 8.280 nan 0.000 0.445 83 L N 3.127 124.297 121.223 -0.088 0.000 2.334 83 L HA 0.449 4.788 4.340 -0.001 0.000 0.277 83 L C -0.759 175.912 176.870 -0.330 0.000 1.075 83 L CA -0.635 53.861 54.840 -0.574 0.000 0.804 83 L CB 1.805 42.933 42.059 -1.551 0.000 1.174 83 L HN 0.764 nan 8.230 nan 0.000 0.438 84 Q N 5.118 124.816 119.800 -0.170 0.000 2.464 84 Q HA 0.359 4.698 4.340 -0.001 0.000 0.256 84 Q C -1.214 174.735 176.000 -0.086 0.000 1.020 84 Q CA -0.292 55.425 55.803 -0.145 0.000 0.716 84 Q CB 1.086 29.784 28.738 -0.068 0.000 1.230 84 Q HN 0.526 nan 8.270 nan 0.000 0.494 85 M N 2.201 121.662 119.600 -0.232 0.000 2.108 85 M HA 0.563 5.042 4.480 -0.001 0.000 0.354 85 M C -0.568 175.799 176.300 0.112 0.000 1.229 85 M CA -0.546 54.713 55.300 -0.069 0.000 1.081 85 M CB 0.841 32.767 32.600 -1.123 0.000 1.606 85 M HN 0.218 nan 8.290 nan 0.000 0.467 86 N N 1.299 120.155 118.700 0.261 0.000 2.265 86 N HA 0.364 5.103 4.740 -0.001 0.000 0.300 86 N C -0.981 174.563 175.510 0.056 0.000 1.148 86 N CA -0.280 52.819 53.050 0.083 0.000 0.772 86 N CB 2.038 40.534 38.487 0.016 0.000 1.434 86 N HN 0.847 nan 8.380 nan 0.000 0.481 87 S N 0.598 116.310 115.700 0.020 0.000 3.583 87 S HA -0.205 4.264 4.470 -0.001 0.000 0.398 87 S C -0.431 174.204 174.600 0.058 0.000 0.769 87 S CA 0.018 58.225 58.200 0.013 0.000 1.331 87 S CB -1.356 61.830 63.200 -0.023 0.000 1.457 87 S HN 0.453 nan 8.310 nan 0.000 0.608 88 L N 4.399 125.664 121.223 0.069 0.000 2.421 88 L HA 0.592 4.931 4.340 -0.001 0.000 0.263 88 L C 1.404 178.323 176.870 0.082 0.000 1.122 88 L CA -0.792 54.114 54.840 0.109 0.000 0.804 88 L CB 0.764 42.865 42.059 0.070 0.000 1.150 88 L HN 0.701 nan 8.230 nan 0.000 0.457 89 R N -0.180 120.384 120.500 0.107 0.000 2.917 89 R HA 0.586 4.925 4.340 -0.001 0.000 0.220 89 R C 0.658 177.005 176.300 0.078 0.000 1.485 89 R CA 0.069 56.214 56.100 0.076 0.000 1.037 89 R CB 0.884 31.228 30.300 0.074 0.000 1.929 89 R HN 0.751 nan 8.270 nan 0.000 0.526 90 A N 0.545 123.407 122.820 0.069 0.000 1.884 90 A HA -0.023 4.297 4.320 -0.001 0.000 0.212 90 A C 1.486 179.123 177.584 0.089 0.000 1.265 90 A CA 0.732 52.815 52.037 0.076 0.000 0.626 90 A CB -0.548 18.490 19.000 0.062 0.000 0.943 90 A HN 0.709 nan 8.150 nan 0.000 0.466 91 E N 1.308 121.556 120.200 0.080 0.000 2.492 91 E HA -0.146 4.203 4.350 -0.001 0.000 0.204 91 E C 0.287 176.960 176.600 0.121 0.000 1.073 91 E CA 1.108 57.558 56.400 0.084 0.000 0.887 91 E CB -0.425 29.314 29.700 0.066 0.000 0.813 91 E HN 0.591 nan 8.360 nan 0.000 0.562 92 D N -0.363 120.132 120.400 0.158 0.000 2.355 92 D HA -0.028 4.611 4.640 -0.001 0.000 0.218 92 D C -0.020 176.420 176.300 0.234 0.000 1.004 92 D CA 0.522 54.672 54.000 0.249 0.000 0.880 92 D CB 0.068 41.037 40.800 0.281 0.000 0.911 92 D HN -0.024 nan 8.370 nan 0.000 0.528 93 T N 0.477 115.116 114.554 0.142 0.000 2.853 93 T HA 0.496 4.845 4.350 -0.001 0.000 0.298 93 T C 0.448 175.170 174.700 0.037 0.000 0.978 93 T CA 0.458 62.620 62.100 0.103 0.000 1.152 93 T CB 0.657 69.576 68.868 0.085 0.000 0.914 93 T HN 0.276 nan 8.240 nan 0.000 0.539 94 G N 2.729 111.515 108.800 -0.025 0.000 2.327 94 G HA2 0.305 4.264 3.960 -0.001 0.000 0.291 94 G HA3 0.305 4.264 3.960 -0.001 0.000 0.291 94 G C -1.547 173.166 174.900 -0.311 0.000 1.290 94 G CA -0.998 43.998 45.100 -0.173 0.000 0.857 94 G HN 0.688 nan 8.290 nan 0.000 0.520 95 I N 0.120 120.458 120.570 -0.386 0.000 2.365 95 I HA 0.424 4.593 4.170 -0.001 0.000 0.291 95 I C -0.980 174.710 176.117 -0.710 0.000 1.004 95 I CA -0.538 60.485 61.300 -0.463 0.000 1.311 95 I CB 0.981 38.710 38.000 -0.450 0.000 1.401 95 I HN 0.369 nan 8.210 nan 0.000 0.491 96 Y N 5.163 125.308 120.300 -0.257 0.000 2.356 96 Y HA 0.419 4.968 4.550 -0.001 0.000 0.334 96 Y C -0.491 175.417 175.900 0.013 0.000 0.958 96 Y CA -0.579 57.484 58.100 -0.062 0.000 1.196 96 Y CB 1.085 39.506 38.460 -0.066 0.000 1.137 96 Y HN 0.350 nan 8.280 nan 0.000 0.485 97 Y N 1.901 122.489 120.300 0.481 0.000 2.320 97 Y HA 0.343 4.893 4.550 -0.001 0.000 0.334 97 Y C 0.567 176.690 175.900 0.371 0.000 1.055 97 Y CA -0.928 57.427 58.100 0.424 0.000 1.143 97 Y CB 0.854 39.597 38.460 0.472 0.000 1.193 97 Y HN 0.618 nan 8.280 nan 0.000 0.477 98 c N 3.295 122.024 118.600 0.216 0.000 2.593 98 c HA 0.618 5.187 4.570 -0.001 0.000 0.409 98 c C 0.374 174.280 174.090 -0.307 0.000 1.304 98 c CA 0.097 56.070 56.329 -0.594 0.000 2.007 98 c CB -0.468 41.720 42.510 -0.537 0.000 2.614 98 c HN 0.836 nan 8.230 nan 0.000 0.585 99 S N 3.074 118.477 115.700 -0.495 0.000 2.547 99 S HA 0.742 5.211 4.470 -0.001 0.000 0.281 99 S C -0.286 174.055 174.600 -0.431 0.000 1.118 99 S CA 0.023 57.875 58.200 -0.580 0.000 0.947 99 S CB 1.348 63.878 63.200 -1.117 0.000 1.053 99 S HN 1.339 nan 8.310 nan 0.000 0.482 100 G N 2.265 110.904 108.800 -0.268 0.000 2.367 100 G HA2 0.457 4.416 3.960 -0.001 0.000 0.314 100 G HA3 0.457 4.416 3.960 -0.001 0.000 0.314 100 G C -0.159 174.669 174.900 -0.119 0.000 1.130 100 G CA -0.405 44.683 45.100 -0.019 0.000 0.864 100 G HN 0.922 nan 8.290 nan 0.000 0.486 101 W N 2.138 123.300 121.300 -0.229 0.000 6.199 101 W HA -0.289 4.370 4.660 -0.001 0.000 0.416 101 W C 0.614 176.899 176.519 -0.389 0.000 1.636 101 W CA 1.243 58.403 57.345 -0.308 0.000 1.040 101 W CB -1.803 27.400 29.460 -0.427 0.000 2.854 101 W HN 1.047 nan 8.180 nan 0.000 1.467 102 S N 0.853 116.335 115.700 -0.363 0.000 3.628 102 S HA -0.231 4.238 4.470 -0.001 0.000 0.373 102 S C 0.160 174.641 174.600 -0.198 0.000 0.968 102 S CA 1.070 58.996 58.200 -0.457 0.000 1.215 102 S CB -2.121 60.911 63.200 -0.278 0.000 0.912 102 S HN 0.932 nan 8.310 nan 0.000 0.495 103 F N -4.351 115.505 119.950 -0.157 0.000 2.844 103 F HA -0.217 4.309 4.527 -0.002 0.000 0.288 103 F C 1.056 176.902 175.800 0.076 0.000 0.732 103 F CA 0.641 58.560 58.000 -0.134 0.000 1.378 103 F CB -1.889 37.185 39.000 0.122 0.000 1.597 103 F HN 0.450 nan 8.300 nan 0.000 0.376 104 L N -1.131 120.046 121.223 -0.078 0.000 2.249 104 L HA 0.211 4.551 4.340 -0.001 0.000 0.207 104 L C 0.642 177.348 176.870 -0.273 0.000 1.090 104 L CA 1.401 56.079 54.840 -0.270 0.000 0.802 104 L CB -0.025 41.602 42.059 -0.720 0.000 0.947 104 L HN 0.109 nan 8.230 nan 0.000 0.453 105 Y N -2.338 117.977 120.300 0.025 0.000 2.446 105 Y HA 0.513 5.062 4.550 -0.002 0.000 0.338 105 Y C -1.045 174.863 175.900 0.014 0.000 1.055 105 Y CA -1.600 56.505 58.100 0.008 0.000 1.101 105 Y CB 0.998 39.326 38.460 -0.220 0.000 1.221 105 Y HN -0.138 nan 8.280 nan 0.000 0.460 106 W N 0.139 121.517 121.300 0.131 0.000 3.129 106 W HA 0.636 5.295 4.660 -0.001 0.000 0.333 106 W C 0.288 176.861 176.519 0.089 0.000 1.141 106 W CA -1.128 56.267 57.345 0.083 0.000 1.224 106 W CB 1.669 31.132 29.460 0.005 0.000 1.393 106 W HN 0.718 nan 8.180 nan 0.000 0.499 107 G N 1.058 110.052 108.800 0.325 0.000 2.624 107 G HA2 0.362 4.321 3.960 -0.001 0.000 0.217 107 G HA3 0.362 4.321 3.960 -0.001 0.000 0.217 107 G C 0.038 175.145 174.900 0.344 0.000 1.506 107 G CA -0.015 45.242 45.100 0.263 0.000 1.072 107 G HN 0.433 nan 8.290 nan 0.000 0.568 108 Q N -1.260 118.736 119.800 0.328 0.000 2.214 108 Q HA 0.464 4.803 4.340 -0.001 0.000 0.229 108 Q C 0.642 176.884 176.000 0.403 0.000 0.835 108 Q CA 0.211 56.210 55.803 0.325 0.000 0.953 108 Q CB 0.843 29.695 28.738 0.189 0.000 1.131 108 Q HN 1.406 nan 8.270 nan 0.000 0.501 109 G N 0.525 109.551 108.800 0.375 0.000 2.712 109 G HA2 -0.008 3.951 3.960 -0.001 0.000 0.686 109 G HA3 -0.008 3.951 3.960 -0.001 0.000 0.686 109 G C -0.381 174.564 174.900 0.076 0.000 1.181 109 G CA -0.482 44.667 45.100 0.082 0.000 0.762 109 G HN 0.244 nan 8.290 nan 0.000 0.641 110 T N 0.986 115.577 114.554 0.061 0.000 2.952 110 T HA 0.712 5.061 4.350 -0.001 0.000 0.286 110 T C 0.389 175.092 174.700 0.006 0.000 1.024 110 T CA -0.981 61.143 62.100 0.041 0.000 1.029 110 T CB 2.190 71.095 68.868 0.061 0.000 1.094 110 T HN 0.975 nan 8.240 nan 0.000 0.515 111 L N 2.752 123.971 121.223 -0.006 0.000 2.283 111 L HA 0.451 4.790 4.340 -0.001 0.000 0.287 111 L C -1.119 175.763 176.870 0.019 0.000 1.073 111 L CA -0.397 54.430 54.840 -0.021 0.000 0.822 111 L CB 0.395 42.423 42.059 -0.052 0.000 1.186 111 L HN 0.527 nan 8.230 nan 0.000 0.436 112 V N 4.277 124.244 119.914 0.088 0.000 2.357 112 V HA 0.390 4.509 4.120 -0.001 0.000 0.284 112 V C 0.097 176.244 176.094 0.090 0.000 1.018 112 V CA -0.477 61.881 62.300 0.097 0.000 0.841 112 V CB 1.909 33.800 31.823 0.112 0.000 0.991 112 V HN 0.833 nan 8.190 nan 0.000 0.437 113 T N 2.441 117.026 114.554 0.053 0.000 2.912 113 T HA 0.461 4.810 4.350 -0.001 0.000 0.326 113 T C -0.388 174.371 174.700 0.100 0.000 1.080 113 T CA -0.625 61.518 62.100 0.071 0.000 1.000 113 T CB 1.006 69.901 68.868 0.045 0.000 1.008 113 T HN 0.515 nan 8.240 nan 0.000 0.473 114 V N 0.646 120.621 119.914 0.101 0.000 2.408 114 V HA 0.832 4.951 4.120 -0.001 0.000 0.267 114 V C 0.173 176.337 176.094 0.117 0.000 1.047 114 V CA -0.317 62.041 62.300 0.096 0.000 0.937 114 V CB 0.474 32.346 31.823 0.081 0.000 0.999 114 V HN 0.915 nan 8.190 nan 0.000 0.472 115 S N 2.512 118.280 115.700 0.114 0.000 2.669 115 S HA 0.585 5.054 4.470 -0.001 0.000 0.304 115 S C 0.804 175.432 174.600 0.046 0.000 1.021 115 S CA 0.044 58.301 58.200 0.095 0.000 0.854 115 S CB 1.497 64.796 63.200 0.164 0.000 1.048 115 S HN 1.615 nan 8.310 nan 0.000 0.452 116 A N 3.063 125.882 122.820 -0.002 0.000 1.940 116 A HA 0.182 4.501 4.320 -0.001 0.000 0.221 116 A C 1.454 178.994 177.584 -0.073 0.000 1.190 116 A CA 2.087 54.104 52.037 -0.032 0.000 0.647 116 A CB -1.473 17.501 19.000 -0.044 0.000 0.821 116 A HN 1.966 nan 8.150 nan 0.000 0.457 117 A N -0.432 122.286 122.820 -0.170 0.000 2.653 117 A HA 0.135 4.454 4.320 -0.001 0.000 0.227 117 A C 0.686 178.153 177.584 -0.194 0.000 1.066 117 A CA 0.632 52.465 52.037 -0.341 0.000 0.771 117 A CB -0.026 18.413 19.000 -0.934 0.000 0.980 117 A HN 0.521 nan 8.150 nan 0.000 0.507 118 K N 0.713 121.003 120.400 -0.184 0.000 2.218 118 K HA 0.189 4.508 4.320 -0.001 0.000 0.276 118 K C -0.197 176.427 176.600 0.039 0.000 1.022 118 K CA -0.014 56.242 56.287 -0.052 0.000 0.946 118 K CB 0.439 32.916 32.500 -0.039 0.000 1.000 118 K HN 0.728 nan 8.250 nan 0.000 0.468 119 T N 3.291 117.920 114.554 0.124 0.000 3.058 119 T HA 0.004 4.353 4.350 -0.001 0.000 0.249 119 T C -0.097 174.718 174.700 0.191 0.000 0.949 119 T CA 0.226 62.459 62.100 0.221 0.000 1.204 119 T CB -0.519 68.459 68.868 0.184 0.000 0.963 119 T HN 0.369 nan 8.240 nan 0.000 0.634 120 T N 7.490 122.177 114.554 0.222 0.000 2.729 120 T HA 0.282 4.631 4.350 -0.001 0.000 0.296 120 T C -1.738 173.058 174.700 0.161 0.000 0.928 120 T CA -1.243 60.955 62.100 0.164 0.000 1.045 120 T CB 0.832 69.776 68.868 0.127 0.000 0.902 120 T HN 0.359 nan 8.240 nan 0.000 0.500 121 P HA 0.270 nan 4.420 nan 0.000 0.274 121 P C -2.707 174.538 177.300 -0.092 0.000 1.264 121 P CA -1.171 61.876 63.100 -0.088 0.000 0.795 121 P CB 0.000 31.685 31.700 -0.025 0.000 1.064 122 P HA 0.309 nan 4.420 nan 0.000 0.309 122 P C -0.993 176.215 177.300 -0.153 0.000 1.302 122 P CA -0.742 62.284 63.100 -0.124 0.000 0.835 122 P CB 1.385 32.887 31.700 -0.331 0.000 1.324 123 S N -0.840 114.739 115.700 -0.201 0.000 2.614 123 S HA 0.541 5.010 4.470 -0.001 0.000 0.288 123 S C -0.943 173.177 174.600 -0.800 0.000 1.137 123 S CA -0.553 57.424 58.200 -0.371 0.000 0.992 123 S CB 0.365 63.485 63.200 -0.133 0.000 1.026 123 S HN 0.226 nan 8.310 nan 0.000 0.486 124 V N 3.977 123.391 119.914 -0.833 0.000 2.417 124 V HA 0.646 4.766 4.120 -0.001 0.000 0.291 124 V C -1.592 174.050 176.094 -0.752 0.000 1.024 124 V CA -0.759 61.128 62.300 -0.687 0.000 0.861 124 V CB 0.481 32.082 31.823 -0.370 0.000 0.985 124 V HN 0.800 nan 8.190 nan 0.000 0.436 125 Y N 5.241 125.519 120.300 -0.037 0.000 2.361 125 Y HA 0.602 5.151 4.550 -0.002 0.000 0.337 125 Y C -2.541 173.356 175.900 -0.006 0.000 0.965 125 Y CA -3.361 54.730 58.100 -0.014 0.000 1.091 125 Y CB 2.204 40.664 38.460 -0.000 0.000 1.182 125 Y HN 0.447 nan 8.280 nan 0.000 0.450 126 P HA 0.185 nan 4.420 nan 0.000 0.276 126 P C -0.696 176.676 177.300 0.120 0.000 1.243 126 P CA -0.018 63.144 63.100 0.104 0.000 0.768 126 P CB 0.918 32.676 31.700 0.097 0.000 0.856 127 L N 2.674 123.964 121.223 0.111 0.000 2.407 127 L HA 0.509 4.848 4.340 -0.001 0.000 0.261 127 L C 0.994 177.893 176.870 0.049 0.000 1.108 127 L CA -0.765 54.126 54.840 0.085 0.000 0.995 127 L CB 0.359 42.470 42.059 0.086 0.000 1.349 127 L HN 0.312 nan 8.230 nan 0.000 0.423 128 A N 3.734 126.588 122.820 0.056 0.000 2.296 128 A HA 0.748 5.067 4.320 -0.001 0.000 0.264 128 A C -2.226 175.399 177.584 0.068 0.000 1.097 128 A CA -0.979 51.085 52.037 0.045 0.000 0.811 128 A CB -0.095 19.008 19.000 0.171 0.000 1.072 128 A HN 0.393 nan 8.150 nan 0.000 0.495 129 P HA 0.392 nan 4.420 nan 0.000 0.278 129 P C 0.372 177.740 177.300 0.114 0.000 1.258 129 P CA -0.082 63.082 63.100 0.107 0.000 0.811 129 P CB 0.391 32.188 31.700 0.160 0.000 1.063 130 G N -0.049 108.799 108.800 0.080 0.000 2.568 130 G HA2 -0.038 3.921 3.960 -0.001 0.000 0.231 130 G HA3 -0.038 3.921 3.960 -0.001 0.000 0.231 130 G C 1.284 176.225 174.900 0.069 0.000 1.261 130 G CA 0.112 45.250 45.100 0.064 0.000 0.855 130 G HN 0.468 nan 8.290 nan 0.000 0.576 131 S N 0.878 116.611 115.700 0.054 0.000 2.402 131 S HA -0.058 4.411 4.470 -0.001 0.000 0.233 131 S C 1.941 176.565 174.600 0.039 0.000 1.030 131 S CA 1.765 59.994 58.200 0.047 0.000 1.003 131 S CB -0.194 63.027 63.200 0.035 0.000 0.813 131 S HN 1.174 nan 8.310 nan 0.000 0.477 132 A N 0.161 123.002 122.820 0.036 0.000 2.793 132 A HA 0.774 5.093 4.320 -0.001 0.000 0.301 132 A C 0.450 178.057 177.584 0.037 0.000 1.172 132 A CA 0.142 52.198 52.037 0.031 0.000 0.973 132 A CB -0.402 18.610 19.000 0.021 0.000 1.164 132 A HN 0.645 nan 8.150 nan 0.000 0.542 133 A N 0.637 123.489 122.820 0.052 0.000 2.624 133 A HA 0.178 4.497 4.320 -0.001 0.000 0.231 133 A C 0.413 178.027 177.584 0.050 0.000 1.034 133 A CA 0.553 52.626 52.037 0.060 0.000 0.754 133 A CB -0.014 19.042 19.000 0.093 0.000 0.953 133 A HN 0.631 nan 8.150 nan 0.000 0.509 134 Q N 1.282 121.109 119.800 0.044 0.000 2.314 134 Q HA 0.362 4.701 4.340 -0.001 0.000 0.257 134 Q C 0.208 176.240 176.000 0.053 0.000 0.975 134 Q CA 0.087 55.914 55.803 0.040 0.000 0.933 134 Q CB 0.979 29.734 28.738 0.029 0.000 1.195 134 Q HN 0.851 nan 8.270 nan 0.000 0.426 135 T N 0.455 115.044 114.554 0.059 0.000 2.888 135 T HA 0.559 4.908 4.350 -0.001 0.000 0.284 135 T C -0.047 174.683 174.700 0.049 0.000 1.017 135 T CA -0.414 61.731 62.100 0.074 0.000 1.022 135 T CB 1.250 70.187 68.868 0.115 0.000 1.013 135 T HN 0.651 nan 8.240 nan 0.000 0.465 136 N N 1.697 120.426 118.700 0.048 0.000 3.174 136 N HA 0.215 4.954 4.740 -0.001 0.000 0.286 136 N C 1.211 176.737 175.510 0.027 0.000 1.151 136 N CA -0.219 52.850 53.050 0.032 0.000 1.386 136 N CB 0.110 38.614 38.487 0.027 0.000 0.951 136 N HN 0.525 nan 8.380 nan 0.000 1.170 137 S N -0.596 115.120 115.700 0.026 0.000 3.142 137 S HA 0.405 4.874 4.470 -0.001 0.000 0.223 137 S C -0.420 174.194 174.600 0.024 0.000 0.939 137 S CA -0.061 58.151 58.200 0.021 0.000 0.826 137 S CB 0.116 63.324 63.200 0.013 0.000 0.823 137 S HN 0.084 nan 8.310 nan 0.000 0.612 138 M N 2.886 122.497 119.600 0.019 0.000 2.314 138 M HA 0.474 4.953 4.480 -0.001 0.000 0.342 138 M C -0.651 175.667 176.300 0.030 0.000 1.171 138 M CA -0.358 54.950 55.300 0.013 0.000 1.098 138 M CB 1.068 33.664 32.600 -0.006 0.000 1.559 138 M HN 0.065 nan 8.290 nan 0.000 0.459 139 V N 1.644 121.581 119.914 0.038 0.000 2.472 139 V HA 0.383 4.502 4.120 -0.001 0.000 0.290 139 V C 0.343 176.403 176.094 -0.057 0.000 1.037 139 V CA -0.696 61.627 62.300 0.038 0.000 0.908 139 V CB 1.594 33.511 31.823 0.157 0.000 0.985 139 V HN 0.868 nan 8.190 nan 0.000 0.454 140 T N 6.314 120.834 114.554 -0.057 0.000 2.817 140 T HA 0.575 4.924 4.350 -0.001 0.000 0.293 140 T C 0.016 174.604 174.700 -0.187 0.000 0.964 140 T CA -0.075 61.959 62.100 -0.111 0.000 1.085 140 T CB 0.495 69.335 68.868 -0.048 0.000 0.921 140 T HN 0.347 nan 8.240 nan 0.000 0.502 141 L N 1.648 122.692 121.223 -0.299 0.000 2.491 141 L HA 0.953 5.292 4.340 -0.001 0.000 0.264 141 L C 0.801 177.600 176.870 -0.117 0.000 1.053 141 L CA -0.986 53.663 54.840 -0.318 0.000 0.858 141 L CB 1.404 43.143 42.059 -0.533 0.000 1.519 141 L HN 0.831 nan 8.230 nan 0.000 0.508 142 G N -1.033 107.858 108.800 0.151 0.000 2.355 142 G HA2 0.389 4.348 3.960 -0.001 0.000 0.296 142 G HA3 0.389 4.348 3.960 -0.001 0.000 0.296 142 G C -2.215 172.941 174.900 0.427 0.000 1.507 142 G CA -0.477 44.865 45.100 0.403 0.000 0.823 142 G HN 0.582 nan 8.290 nan 0.000 0.569 143 c N -0.104 118.682 118.600 0.310 0.000 2.614 143 c HA 0.831 5.400 4.570 -0.001 0.000 0.320 143 c C -0.550 173.588 174.090 0.080 0.000 1.200 143 c CA -0.685 55.690 56.329 0.075 0.000 1.700 143 c CB 1.358 43.783 42.510 -0.141 0.000 2.275 143 c HN 0.764 nan 8.230 nan 0.000 0.492 144 L N 3.570 124.835 121.223 0.069 0.000 2.325 144 L HA 0.667 5.006 4.340 -0.001 0.000 0.281 144 L C -0.255 176.594 176.870 -0.036 0.000 1.004 144 L CA -0.184 54.710 54.840 0.090 0.000 0.823 144 L CB 1.443 43.647 42.059 0.242 0.000 1.236 144 L HN 0.589 nan 8.230 nan 0.000 0.415 145 V N 4.567 124.436 119.914 -0.076 0.000 2.328 145 V HA 0.565 4.684 4.120 -0.001 0.000 0.278 145 V C -0.444 175.602 176.094 -0.080 0.000 1.021 145 V CA -0.522 61.657 62.300 -0.202 0.000 0.838 145 V CB 1.044 32.683 31.823 -0.306 0.000 0.999 145 V HN 0.865 nan 8.190 nan 0.000 0.447 146 K N 4.887 125.256 120.400 -0.052 0.000 2.292 146 K HA 0.630 4.949 4.320 -0.001 0.000 0.257 146 K C 0.421 177.140 176.600 0.198 0.000 0.940 146 K CA 0.038 56.417 56.287 0.153 0.000 0.811 146 K CB 1.435 34.119 32.500 0.307 0.000 1.120 146 K HN 1.707 nan 8.250 nan 0.000 0.428 147 G N 4.468 113.432 108.800 0.273 0.000 2.381 147 G HA2 -0.268 3.691 3.960 -0.001 0.000 0.281 147 G HA3 -0.268 3.691 3.960 -0.001 0.000 0.281 147 G C -0.879 174.169 174.900 0.247 0.000 0.984 147 G CA 0.918 46.148 45.100 0.217 0.000 1.339 147 G HN 0.654 nan 8.290 nan 0.000 0.485 148 Y N -0.856 119.515 120.300 0.117 0.000 2.605 148 Y HA 0.895 5.445 4.550 -0.001 0.000 0.343 148 Y C -0.680 175.421 175.900 0.335 0.000 1.036 148 Y CA -3.702 54.446 58.100 0.080 0.000 1.065 148 Y CB 1.461 39.835 38.460 -0.143 0.000 1.288 148 Y HN 0.552 nan 8.280 nan 0.000 0.481 149 F N 1.979 122.031 119.950 0.171 0.000 2.669 149 F HA 0.609 5.135 4.527 -0.001 0.000 0.315 149 F C -3.105 172.900 175.800 0.342 0.000 1.109 149 F CA -1.735 56.385 58.000 0.200 0.000 1.028 149 F CB 2.327 41.377 39.000 0.085 0.000 1.287 149 F HN 0.429 nan 8.300 nan 0.000 0.452 150 P HA 0.274 nan 4.420 nan 0.000 0.289 150 P C -1.334 175.849 177.300 -0.196 0.000 1.300 150 P CA -0.496 62.365 63.100 -0.398 0.000 0.828 150 P CB 1.045 32.552 31.700 -0.322 0.000 1.235 151 E N 0.872 120.781 120.200 -0.484 0.000 2.338 151 E HA 0.222 4.571 4.350 -0.001 0.000 0.272 151 E C -1.992 174.478 176.600 -0.217 0.000 1.029 151 E CA -1.453 54.733 56.400 -0.357 0.000 0.872 151 E CB 0.312 29.587 29.700 -0.708 0.000 1.015 151 E HN 0.330 nan 8.360 nan 0.000 0.417 152 P HA 0.228 nan 4.420 nan 0.000 0.299 152 P C -0.957 176.372 177.300 0.048 0.000 1.323 152 P CA -0.561 62.512 63.100 -0.045 0.000 0.896 152 P CB 1.610 33.276 31.700 -0.058 0.000 1.081 153 V N 3.029 123.021 119.914 0.130 0.000 2.532 153 V HA 0.397 4.516 4.120 -0.001 0.000 0.295 153 V C 0.378 176.448 176.094 -0.039 0.000 1.041 153 V CA -0.178 62.132 62.300 0.016 0.000 0.926 153 V CB 1.794 33.479 31.823 -0.229 0.000 0.992 153 V HN 0.762 nan 8.190 nan 0.000 0.457 154 T N 2.685 117.208 114.554 -0.051 0.000 2.743 154 T HA 0.490 4.840 4.350 -0.001 0.000 0.292 154 T C -0.510 174.135 174.700 -0.092 0.000 0.972 154 T CA -0.537 61.531 62.100 -0.053 0.000 0.967 154 T CB 1.227 70.075 68.868 -0.034 0.000 0.926 154 T HN 0.571 nan 8.240 nan 0.000 0.459 155 V N 4.714 124.572 119.914 -0.093 0.000 2.318 155 V HA 0.622 4.741 4.120 -0.001 0.000 0.271 155 V C 0.257 176.267 176.094 -0.140 0.000 1.030 155 V CA -0.114 62.087 62.300 -0.166 0.000 0.844 155 V CB 0.342 32.044 31.823 -0.202 0.000 1.015 155 V HN 1.212 nan 8.190 nan 0.000 0.460 156 T N 4.012 118.477 114.554 -0.148 0.000 2.929 156 T HA 0.592 4.942 4.350 -0.001 0.000 0.284 156 T C -0.753 173.872 174.700 -0.126 0.000 1.014 156 T CA -0.556 61.513 62.100 -0.051 0.000 1.051 156 T CB 1.207 70.070 68.868 -0.008 0.000 1.028 156 T HN 0.670 nan 8.240 nan 0.000 0.485 157 W N 1.244 122.530 121.300 -0.022 0.000 2.496 157 W HA 0.533 5.193 4.660 -0.001 0.000 0.327 157 W C 0.909 177.417 176.519 -0.018 0.000 1.086 157 W CA -0.345 56.984 57.345 -0.025 0.000 1.222 157 W CB 0.408 29.848 29.460 -0.034 0.000 1.304 157 W HN 0.966 nan 8.180 nan 0.000 0.547 158 N N 2.150 120.993 118.700 0.239 0.000 2.725 158 N HA -0.255 4.485 4.740 -0.001 0.000 0.251 158 N C 0.231 175.796 175.510 0.092 0.000 1.031 158 N CA 0.624 53.766 53.050 0.152 0.000 0.720 158 N CB -0.597 37.986 38.487 0.159 0.000 0.930 158 N HN 0.623 nan 8.380 nan 0.000 0.543 159 S N -1.416 114.317 115.700 0.055 0.000 3.244 159 S HA -0.202 4.267 4.470 -0.001 0.000 0.291 159 S C 1.139 175.765 174.600 0.043 0.000 0.833 159 S CA 1.060 59.277 58.200 0.029 0.000 1.348 159 S CB -1.751 61.458 63.200 0.015 0.000 0.910 159 S HN 1.308 nan 8.310 nan 0.000 0.461 160 G N 0.509 109.347 108.800 0.064 0.000 2.366 160 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.299 160 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.299 160 G C 0.576 175.510 174.900 0.057 0.000 1.020 160 G CA 0.373 45.512 45.100 0.066 0.000 1.026 160 G HN 1.261 nan 8.290 nan 0.000 0.512 161 S N -1.107 114.634 115.700 0.068 0.000 2.613 161 S HA 0.266 4.735 4.470 -0.001 0.000 0.235 161 S C 1.019 175.645 174.600 0.043 0.000 1.073 161 S CA -0.314 57.915 58.200 0.048 0.000 0.899 161 S CB 0.390 63.616 63.200 0.043 0.000 0.818 161 S HN 0.446 nan 8.310 nan 0.000 0.484 162 L N 3.671 124.933 121.223 0.065 0.000 2.342 162 L HA 0.238 4.577 4.340 -0.001 0.000 0.285 162 L C 0.452 177.345 176.870 0.037 0.000 1.095 162 L CA 0.053 54.911 54.840 0.030 0.000 0.843 162 L CB 0.748 42.821 42.059 0.025 0.000 1.201 162 L HN 0.332 nan 8.230 nan 0.000 0.445 163 S N 0.433 116.129 115.700 -0.008 0.000 2.619 163 S HA 0.104 4.573 4.470 -0.001 0.000 0.238 163 S C 0.696 175.264 174.600 -0.054 0.000 1.068 163 S CA -0.304 57.896 58.200 -0.001 0.000 0.926 163 S CB 0.603 63.803 63.200 -0.001 0.000 0.864 163 S HN 0.464 nan 8.310 nan 0.000 0.493 164 S N 1.099 116.747 115.700 -0.086 0.000 2.429 164 S HA 0.566 5.035 4.470 -0.001 0.000 0.302 164 S C 0.826 175.319 174.600 -0.179 0.000 1.115 164 S CA 0.266 58.398 58.200 -0.113 0.000 1.095 164 S CB 0.606 63.756 63.200 -0.083 0.000 0.987 164 S HN 1.166 nan 8.310 nan 0.000 0.474 165 G N 2.480 111.141 108.800 -0.232 0.000 2.176 165 G HA2 -0.218 3.742 3.960 -0.001 0.000 0.252 165 G HA3 -0.218 3.742 3.960 -0.001 0.000 0.252 165 G C 0.237 174.899 174.900 -0.397 0.000 1.024 165 G CA 0.337 45.240 45.100 -0.328 0.000 0.755 165 G HN 1.396 nan 8.290 nan 0.000 0.507 166 V N -3.342 116.365 119.914 -0.345 0.000 3.295 166 V HA 0.896 5.015 4.120 -0.001 0.000 0.308 166 V C 0.349 176.297 176.094 -0.243 0.000 1.068 166 V CA -0.736 61.392 62.300 -0.286 0.000 1.062 166 V CB 1.711 33.455 31.823 -0.131 0.000 1.162 166 V HN 0.559 nan 8.190 nan 0.000 0.456 167 H N -0.093 118.935 119.070 -0.071 0.000 3.361 167 H HA 0.363 4.918 4.556 -0.001 0.000 0.386 167 H C -0.717 174.477 175.328 -0.224 0.000 1.599 167 H CA -0.338 55.579 56.048 -0.219 0.000 1.641 167 H CB 0.615 30.245 29.762 -0.220 0.000 2.241 167 H HN 0.945 nan 8.280 nan 0.000 0.639 168 T N 3.280 117.814 114.554 -0.032 0.000 2.875 168 T HA 0.449 4.798 4.350 -0.001 0.000 0.284 168 T C 0.453 175.066 174.700 -0.144 0.000 0.995 168 T CA -0.243 61.883 62.100 0.043 0.000 1.060 168 T CB 0.785 69.711 68.868 0.096 0.000 0.967 168 T HN 0.107 nan 8.240 nan 0.000 0.476 169 F N 2.096 122.093 119.950 0.077 0.000 2.403 169 F HA 0.438 4.964 4.527 -0.001 0.000 0.326 169 F C -1.745 174.084 175.800 0.048 0.000 1.081 169 F CA -2.465 55.563 58.000 0.047 0.000 1.041 169 F CB 0.328 39.354 39.000 0.044 0.000 1.234 169 F HN 0.329 nan 8.300 nan 0.000 0.503 170 P HA 0.118 nan 4.420 nan 0.000 0.264 170 P C -0.923 176.481 177.300 0.174 0.000 1.193 170 P CA -0.199 62.987 63.100 0.143 0.000 0.763 170 P CB 0.316 32.089 31.700 0.121 0.000 0.810 171 A N 3.400 126.299 122.820 0.133 0.000 2.587 171 A HA 0.276 4.595 4.320 -0.001 0.000 0.235 171 A C 0.476 178.207 177.584 0.244 0.000 1.044 171 A CA 0.081 52.225 52.037 0.179 0.000 0.754 171 A CB -0.463 18.515 19.000 -0.037 0.000 0.968 171 A HN 0.461 nan 8.150 nan 0.000 0.509 172 V N 1.151 121.238 119.914 0.288 0.000 2.881 172 V HA 0.736 4.856 4.120 -0.001 0.000 0.316 172 V C 0.028 176.254 176.094 0.220 0.000 1.070 172 V CA -1.104 61.334 62.300 0.229 0.000 0.976 172 V CB 1.625 33.527 31.823 0.130 0.000 1.038 172 V HN 0.784 nan 8.190 nan 0.000 0.446 173 L N 1.641 122.891 121.223 0.045 0.000 2.313 173 L HA 0.503 4.842 4.340 -0.001 0.000 0.283 173 L C 0.240 177.055 176.870 -0.092 0.000 1.013 173 L CA -0.061 54.674 54.840 -0.175 0.000 0.816 173 L CB 1.850 43.780 42.059 -0.215 0.000 1.236 173 L HN 0.980 nan 8.230 nan 0.000 0.419 174 Q N 0.869 120.606 119.800 -0.106 0.000 2.991 174 Q HA 0.163 4.502 4.340 -0.001 0.000 0.226 174 Q C 0.679 176.640 176.000 -0.066 0.000 1.132 174 Q CA -0.078 55.693 55.803 -0.054 0.000 0.378 174 Q CB 0.806 29.531 28.738 -0.022 0.000 5.333 174 Q HN 0.736 nan 8.270 nan 0.000 0.348 175 S N 2.571 118.237 115.700 -0.055 0.000 3.870 175 S HA -0.009 4.460 4.470 -0.001 0.000 0.198 175 S C -0.376 174.171 174.600 -0.088 0.000 1.336 175 S CA 0.484 58.650 58.200 -0.057 0.000 1.049 175 S CB -1.146 62.032 63.200 -0.037 0.000 1.412 175 S HN 0.635 nan 8.310 nan 0.000 0.448 176 D N 0.503 120.840 120.400 -0.106 0.000 2.808 176 D HA -0.247 4.392 4.640 -0.001 0.000 0.220 176 D C -0.436 175.798 176.300 -0.110 0.000 1.215 176 D CA 0.559 54.481 54.000 -0.130 0.000 0.608 176 D CB -1.154 39.567 40.800 -0.132 0.000 1.005 176 D HN 0.491 nan 8.370 nan 0.000 0.403 177 L N 0.498 121.650 121.223 -0.117 0.000 2.408 177 L HA 0.401 4.740 4.340 -0.001 0.000 0.268 177 L C -0.504 176.254 176.870 -0.187 0.000 0.986 177 L CA -1.081 53.720 54.840 -0.066 0.000 0.820 177 L CB 1.775 43.838 42.059 0.006 0.000 1.303 177 L HN -0.049 nan 8.230 nan 0.000 0.411 178 Y N 1.315 121.536 120.300 -0.131 0.000 2.335 178 Y HA 0.542 5.092 4.550 -0.001 0.000 0.323 178 Y C 0.597 176.504 175.900 0.013 0.000 1.224 178 Y CA -0.057 57.877 58.100 -0.277 0.000 1.241 178 Y CB 2.020 39.859 38.460 -1.036 0.000 1.235 178 Y HN 0.397 nan 8.280 nan 0.000 0.492 179 T N 3.396 118.202 114.554 0.421 0.000 2.889 179 T HA 0.659 5.008 4.350 -0.001 0.000 0.315 179 T C -2.155 172.766 174.700 0.368 0.000 1.291 179 T CA -0.686 61.685 62.100 0.451 0.000 1.028 179 T CB 0.923 69.948 68.868 0.263 0.000 1.235 179 T HN 0.602 nan 8.240 nan 0.000 0.491 180 L N 2.329 123.712 121.223 0.267 0.000 2.565 180 L HA 0.776 5.115 4.340 -0.001 0.000 0.261 180 L C -1.301 175.646 176.870 0.128 0.000 0.932 180 L CA -0.330 54.628 54.840 0.197 0.000 0.878 180 L CB 2.094 44.259 42.059 0.177 0.000 1.333 180 L HN 0.648 nan 8.230 nan 0.000 0.409 181 S N 2.323 118.119 115.700 0.159 0.000 2.454 181 S HA 0.724 5.193 4.470 -0.001 0.000 0.306 181 S C -0.510 174.314 174.600 0.373 0.000 1.100 181 S CA -0.706 57.591 58.200 0.162 0.000 1.087 181 S CB 1.661 64.853 63.200 -0.013 0.000 1.019 181 S HN 0.631 nan 8.310 nan 0.000 0.480 182 S N 2.019 117.925 115.700 0.344 0.000 2.552 182 S HA 0.659 5.128 4.470 -0.001 0.000 0.314 182 S C -0.421 174.530 174.600 0.585 0.000 1.099 182 S CA -0.633 57.866 58.200 0.499 0.000 1.070 182 S CB 0.786 64.233 63.200 0.412 0.000 0.998 182 S HN 0.898 nan 8.310 nan 0.000 0.474 183 S N 3.730 119.732 115.700 0.503 0.000 2.454 183 S HA 0.750 5.219 4.470 -0.001 0.000 0.306 183 S C -0.765 173.807 174.600 -0.048 0.000 1.100 183 S CA -0.651 57.704 58.200 0.259 0.000 1.087 183 S CB 1.517 64.883 63.200 0.277 0.000 1.019 183 S HN 0.699 nan 8.310 nan 0.000 0.480 184 V N 3.412 123.011 119.914 -0.525 0.000 2.487 184 V HA 0.640 4.759 4.120 -0.001 0.000 0.298 184 V C -0.480 175.302 176.094 -0.521 0.000 1.028 184 V CA -0.089 61.747 62.300 -0.773 0.000 0.860 184 V CB 1.942 32.804 31.823 -1.601 0.000 0.991 184 V HN 1.098 nan 8.190 nan 0.000 0.427 185 T N 6.506 120.849 114.554 -0.352 0.000 2.771 185 T HA 0.706 5.055 4.350 -0.001 0.000 0.281 185 T C -0.572 174.013 174.700 -0.191 0.000 0.982 185 T CA -0.170 61.792 62.100 -0.230 0.000 0.978 185 T CB 1.157 69.936 68.868 -0.150 0.000 0.930 185 T HN 1.029 nan 8.240 nan 0.000 0.447 186 V N 2.479 122.311 119.914 -0.138 0.000 3.159 186 V HA 0.817 4.937 4.120 -0.001 0.000 0.308 186 V C -3.126 172.956 176.094 -0.020 0.000 1.190 186 V CA -3.262 58.987 62.300 -0.084 0.000 1.037 186 V CB 1.825 33.599 31.823 -0.082 0.000 1.060 186 V HN 0.500 nan 8.190 nan 0.000 0.437 187 P HA 0.253 nan 4.420 nan 0.000 0.282 187 P C 0.984 178.317 177.300 0.055 0.000 1.262 187 P CA 0.275 63.387 63.100 0.020 0.000 0.773 187 P CB 1.337 33.044 31.700 0.011 0.000 0.879 188 S N 2.131 117.867 115.700 0.059 0.000 2.440 188 S HA -0.208 4.262 4.470 -0.001 0.000 0.240 188 S C 1.667 176.309 174.600 0.071 0.000 1.014 188 S CA 1.789 60.043 58.200 0.089 0.000 0.980 188 S CB -1.404 61.842 63.200 0.076 0.000 0.775 188 S HN 0.490 nan 8.310 nan 0.000 0.499 189 S N 1.421 117.148 115.700 0.045 0.000 2.442 189 S HA -0.103 4.366 4.470 -0.001 0.000 0.236 189 S C 1.887 176.508 174.600 0.036 0.000 1.007 189 S CA 1.258 59.473 58.200 0.026 0.000 0.965 189 S CB -1.290 61.919 63.200 0.016 0.000 0.773 189 S HN 0.873 nan 8.310 nan 0.000 0.504 190 T N -4.135 110.464 114.554 0.074 0.000 3.037 190 T HA 0.212 4.561 4.350 -0.001 0.000 0.252 190 T C -0.130 174.672 174.700 0.170 0.000 1.073 190 T CA -0.341 61.814 62.100 0.093 0.000 1.091 190 T CB -0.280 68.635 68.868 0.079 0.000 0.935 190 T HN 0.585 nan 8.240 nan 0.000 0.488 191 W N 2.101 123.397 121.300 -0.006 0.000 2.883 191 W HA 0.585 5.244 4.660 -0.002 0.000 0.335 191 W C -2.931 173.591 176.519 0.005 0.000 1.083 191 W CA -2.511 54.837 57.345 0.004 0.000 1.233 191 W CB 2.083 31.544 29.460 0.001 0.000 1.412 191 W HN -0.177 nan 8.180 nan 0.000 0.490 192 P HA -0.001 nan 4.420 nan 0.000 0.257 192 P C 1.551 178.679 177.300 -0.287 0.000 1.281 192 P CA 0.679 63.216 63.100 -0.939 0.000 0.826 192 P CB 0.743 31.818 31.700 -1.041 0.000 1.237 193 S N 0.057 115.661 115.700 -0.160 0.000 2.414 193 S HA -0.247 4.222 4.470 -0.001 0.000 0.238 193 S C 0.978 175.572 174.600 -0.009 0.000 1.055 193 S CA 1.498 59.662 58.200 -0.060 0.000 1.174 193 S CB -0.443 62.746 63.200 -0.017 0.000 1.087 193 S HN 0.195 nan 8.310 nan 0.000 0.428 194 E N -0.287 119.944 120.200 0.052 0.000 2.302 194 E HA 0.456 4.805 4.350 -0.001 0.000 0.255 194 E C -0.198 176.494 176.600 0.153 0.000 1.099 194 E CA -0.273 56.178 56.400 0.086 0.000 0.929 194 E CB 1.477 31.230 29.700 0.087 0.000 1.203 194 E HN 0.369 nan 8.360 nan 0.000 0.459 195 T N -0.431 114.212 114.554 0.149 0.000 2.902 195 T HA 0.504 4.853 4.350 -0.001 0.000 0.280 195 T C -1.245 173.585 174.700 0.217 0.000 0.992 195 T CA -0.575 61.646 62.100 0.203 0.000 1.015 195 T CB 0.934 69.889 68.868 0.144 0.000 1.044 195 T HN 0.204 nan 8.240 nan 0.000 0.520 196 V N 3.155 123.212 119.914 0.238 0.000 2.653 196 V HA 0.651 4.770 4.120 -0.001 0.000 0.298 196 V C -1.283 174.948 176.094 0.228 0.000 1.097 196 V CA -0.252 62.164 62.300 0.194 0.000 0.908 196 V CB 1.874 33.746 31.823 0.082 0.000 1.024 196 V HN 1.057 nan 8.190 nan 0.000 0.435 197 T N 6.309 121.014 114.554 0.252 0.000 2.965 197 T HA 0.310 4.659 4.350 -0.001 0.000 0.306 197 T C -0.230 174.473 174.700 0.005 0.000 0.991 197 T CA -0.137 62.040 62.100 0.128 0.000 1.001 197 T CB 0.731 69.644 68.868 0.074 0.000 0.984 197 T HN 1.283 nan 8.240 nan 0.000 0.446 198 c N 4.882 123.265 118.600 -0.363 0.000 2.653 198 c HA 0.514 5.084 4.570 -0.001 0.000 0.421 198 c C 0.302 174.100 174.090 -0.487 0.000 1.334 198 c CA -0.795 54.950 56.329 -0.974 0.000 1.885 198 c CB -1.064 40.308 42.510 -1.896 0.000 2.645 198 c HN 0.905 nan 8.230 nan 0.000 0.601 199 N N 4.533 122.980 118.700 -0.423 0.000 2.448 199 N HA 0.507 5.246 4.740 -0.001 0.000 0.279 199 N C -0.938 174.423 175.510 -0.249 0.000 1.025 199 N CA -0.589 52.309 53.050 -0.254 0.000 0.898 199 N CB 1.852 40.252 38.487 -0.145 0.000 1.303 199 N HN 0.840 nan 8.380 nan 0.000 0.495 200 V N -0.117 119.662 119.914 -0.224 0.000 2.815 200 V HA 1.006 5.125 4.120 -0.001 0.000 0.314 200 V C -0.572 175.444 176.094 -0.129 0.000 1.064 200 V CA -0.442 61.744 62.300 -0.190 0.000 0.952 200 V CB 1.315 32.999 31.823 -0.231 0.000 1.020 200 V HN 0.925 nan 8.190 nan 0.000 0.439 201 A N 3.171 125.937 122.820 -0.089 0.000 2.566 201 A HA 0.874 5.193 4.320 -0.001 0.000 0.292 201 A C -1.117 176.488 177.584 0.035 0.000 1.112 201 A CA -0.598 51.422 52.037 -0.028 0.000 0.707 201 A CB 1.799 20.784 19.000 -0.025 0.000 1.302 201 A HN 1.375 nan 8.150 nan 0.000 0.409 202 H N 0.669 119.704 119.070 -0.060 0.000 3.099 202 H HA 0.294 4.849 4.556 -0.002 0.000 0.342 202 H C -2.475 172.849 175.328 -0.007 0.000 1.054 202 H CA -0.764 55.270 56.048 -0.024 0.000 1.328 202 H CB 2.493 32.243 29.762 -0.019 0.000 1.876 202 H HN 0.434 nan 8.280 nan 0.000 0.495 203 P HA -0.259 nan 4.420 nan 0.000 0.039 203 P C -0.081 177.167 177.300 -0.087 0.000 1.111 203 P CA 1.874 64.848 63.100 -0.209 0.000 1.006 203 P CB -0.640 30.814 31.700 -0.409 0.000 1.845 204 A N -3.507 119.395 122.820 0.138 0.000 2.378 204 A HA 0.430 4.749 4.320 -0.001 0.000 0.213 204 A C 1.076 178.756 177.584 0.160 0.000 1.712 204 A CA 0.953 53.150 52.037 0.266 0.000 1.308 204 A CB -0.357 19.016 19.000 0.622 0.000 1.006 204 A HN -0.077 nan 8.150 nan 0.000 0.466 205 S N -0.236 115.522 115.700 0.097 0.000 3.146 205 S HA -0.201 4.268 4.470 -0.001 0.000 0.285 205 S C 0.506 175.135 174.600 0.048 0.000 1.293 205 S CA 1.133 59.367 58.200 0.056 0.000 1.137 205 S CB -1.746 61.478 63.200 0.041 0.000 1.357 205 S HN 1.922 nan 8.310 nan 0.000 0.678 206 S N 1.682 117.427 115.700 0.075 0.000 2.513 206 S HA 0.570 5.039 4.470 -0.001 0.000 0.276 206 S C -0.028 174.578 174.600 0.010 0.000 1.254 206 S CA 0.164 58.381 58.200 0.028 0.000 1.053 206 S CB 1.623 64.826 63.200 0.005 0.000 0.958 206 S HN 0.700 nan 8.310 nan 0.000 0.491 207 T N -1.830 112.712 114.554 -0.021 0.000 2.881 207 T HA 0.746 5.096 4.350 -0.001 0.000 0.291 207 T C -0.803 173.861 174.700 -0.061 0.000 0.990 207 T CA -0.782 61.295 62.100 -0.038 0.000 0.976 207 T CB 1.232 70.085 68.868 -0.025 0.000 0.970 207 T HN 0.920 nan 8.240 nan 0.000 0.438 208 K N 2.824 123.169 120.400 -0.092 0.000 2.572 208 K HA 0.698 5.017 4.320 -0.001 0.000 0.244 208 K C -0.397 176.134 176.600 -0.115 0.000 0.965 208 K CA -0.750 55.475 56.287 -0.104 0.000 0.943 208 K CB 1.439 33.857 32.500 -0.136 0.000 1.154 208 K HN 0.816 nan 8.250 nan 0.000 0.447 209 V N 3.266 123.130 119.914 -0.083 0.000 2.287 209 V HA 0.135 4.254 4.120 -0.001 0.000 0.246 209 V C -0.737 175.313 176.094 -0.073 0.000 1.165 209 V CA -0.045 62.209 62.300 -0.078 0.000 1.088 209 V CB -0.192 31.604 31.823 -0.045 0.000 1.242 209 V HN 0.857 nan 8.190 nan 0.000 0.497 210 D N 4.132 124.466 120.400 -0.110 0.000 2.233 210 D HA 0.308 4.947 4.640 -0.001 0.000 0.240 210 D C -0.098 176.167 176.300 -0.058 0.000 1.074 210 D CA -0.413 53.535 54.000 -0.086 0.000 0.838 210 D CB 1.030 41.755 40.800 -0.126 0.000 1.124 210 D HN 0.384 nan 8.370 nan 0.000 0.475 211 K N 2.370 122.775 120.400 0.008 0.000 2.264 211 K HA 0.376 4.696 4.320 -0.001 0.000 0.277 211 K C -0.488 176.176 176.600 0.107 0.000 1.067 211 K CA -0.656 55.671 56.287 0.067 0.000 0.900 211 K CB 0.496 33.045 32.500 0.082 0.000 1.124 211 K HN 0.377 nan 8.250 nan 0.000 0.469 212 K N 4.974 125.451 120.400 0.129 0.000 2.402 212 K HA 0.113 4.432 4.320 -0.001 0.000 0.285 212 K C -0.432 176.327 176.600 0.265 0.000 1.054 212 K CA 0.205 56.563 56.287 0.119 0.000 1.001 212 K CB -0.061 32.441 32.500 0.004 0.000 0.946 212 K HN 0.725 nan 8.250 nan 0.000 0.473 213 I N 1.033 121.794 120.570 0.319 0.000 3.264 213 I HA 0.595 4.764 4.170 -0.001 0.000 0.309 213 I C -0.496 175.903 176.117 0.471 0.000 1.099 213 I CA -1.399 60.142 61.300 0.401 0.000 0.989 213 I CB 2.480 40.613 38.000 0.221 0.000 1.250 213 I HN 0.441 nan 8.210 nan 0.000 0.478 214 V N 2.156 122.252 119.914 0.303 0.000 2.472 214 V HA 0.530 4.649 4.120 -0.001 0.000 0.290 214 V C -2.353 173.822 176.094 0.135 0.000 1.037 214 V CA -1.377 61.052 62.300 0.215 0.000 0.908 214 V CB 0.559 32.357 31.823 -0.041 0.000 0.985 214 V HN 0.572 nan 8.190 nan 0.000 0.454 215 P HA 0.432 nan 4.420 nan 0.000 0.294 215 P C -0.710 176.624 177.300 0.057 0.000 1.294 215 P CA -0.737 62.420 63.100 0.095 0.000 0.827 215 P CB 1.204 32.968 31.700 0.105 0.000 0.992 216 R N 3.097 123.624 120.500 0.045 0.000 2.401 216 R HA 0.202 4.542 4.340 -0.001 0.000 0.299 216 R C 0.209 176.522 176.300 0.022 0.000 1.064 216 R CA 0.816 56.933 56.100 0.029 0.000 1.000 216 R CB -0.848 29.467 30.300 0.026 0.000 0.973 216 R HN 0.639 nan 8.270 nan 0.000 0.438 217 D N 0.000 120.409 120.400 0.016 0.000 6.856 217 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 217 D CA 0.000 54.007 54.000 0.012 0.000 0.868 217 D CB 0.000 40.807 40.800 0.011 0.000 0.688 217 D HN 0.000 nan 8.370 nan 0.000 0.683