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 3p1i_1_B DATA FIRST_RESID 39 DATA SEQUENCE EETLMDTKWV TSELAWTSHP ESGWEEVSGY DEAMNPIRTY QVcNVRESSQ DATA SEQUENCE NNWLRTGFIW RRDVQRVYVE LKFTVRDcNS IPNIPGScKE TFNLFYYEAD DATA SEQUENCE SDVASASSPF WMENPYVKVD TIAPDEXXXX XXXXRVNTKV RSFGPLSKAG DATA SEQUENCE FYLAFQDQGA cMSLISVRAF YK 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 39 E HA 0.000 nan 4.350 nan 0.000 0.291 39 E C 0.000 176.459 176.600 -0.234 0.000 1.382 39 E CA 0.000 56.317 56.400 -0.138 0.000 0.976 39 E CB 0.000 29.631 29.700 -0.114 0.000 0.812 40 E N 0.871 120.830 120.200 -0.402 0.000 2.308 40 E HA 0.540 4.890 4.350 0.000 0.000 0.275 40 E C -0.947 175.629 176.600 -0.041 0.000 0.890 40 E CA -0.785 55.437 56.400 -0.296 0.000 0.754 40 E CB 2.039 31.439 29.700 -0.501 0.000 1.207 40 E HN 0.254 nan 8.360 nan 0.000 0.426 41 T N 2.766 117.420 114.554 0.167 0.000 2.832 41 T HA 0.361 4.711 4.350 0.000 0.000 0.296 41 T C 1.307 176.236 174.700 0.381 0.000 0.968 41 T CA -0.299 61.967 62.100 0.276 0.000 1.107 41 T CB 0.456 69.465 68.868 0.234 0.000 0.916 41 T HN 0.495 nan 8.240 nan 0.000 0.517 42 L N 1.815 123.245 121.223 0.345 0.000 2.253 42 L HA 0.343 4.683 4.340 0.000 0.000 0.205 42 L C 0.566 177.603 176.870 0.279 0.000 1.078 42 L CA 0.385 55.431 54.840 0.343 0.000 0.805 42 L CB -0.035 42.227 42.059 0.337 0.000 0.963 42 L HN 0.623 nan 8.230 nan 0.000 0.459 43 M N -2.142 117.526 119.600 0.112 0.000 2.471 43 M HA 0.546 5.026 4.480 0.000 0.000 0.284 43 M C -2.185 173.900 176.300 -0.359 0.000 1.203 43 M CA -0.643 54.629 55.300 -0.047 0.000 0.915 43 M CB 2.266 34.935 32.600 0.116 0.000 1.734 43 M HN -0.231 nan 8.290 nan 0.000 0.485 44 D N 1.287 121.238 120.400 -0.749 0.000 2.855 44 D HA 0.374 5.014 4.640 0.000 0.000 0.241 44 D C 0.377 176.472 176.300 -0.342 0.000 1.277 44 D CA 0.328 53.897 54.000 -0.718 0.000 0.918 44 D CB 2.290 42.183 40.800 -1.511 0.000 1.462 44 D HN 0.919 nan 8.370 nan 0.000 0.559 45 T N 0.994 115.502 114.554 -0.076 0.000 2.881 45 T HA -0.122 4.228 4.350 0.000 0.000 0.270 45 T C 1.452 176.135 174.700 -0.028 0.000 1.068 45 T CA 0.860 62.956 62.100 -0.007 0.000 1.131 45 T CB 0.020 68.872 68.868 -0.027 0.000 0.871 45 T HN 0.335 nan 8.240 nan 0.000 0.479 46 K N -0.377 119.982 120.400 -0.069 0.000 2.362 46 K HA -0.034 4.286 4.320 0.000 0.000 0.200 46 K C 1.713 178.410 176.600 0.162 0.000 1.046 46 K CA 0.792 57.083 56.287 0.007 0.000 0.952 46 K CB -0.122 32.375 32.500 -0.006 0.000 0.753 46 K HN 0.477 nan 8.250 nan 0.000 0.466 47 W N 1.183 122.506 121.300 0.039 0.000 2.519 47 W HA -0.022 4.638 4.660 0.000 0.000 0.266 47 W C 0.616 177.148 176.519 0.022 0.000 1.253 47 W CA -0.036 57.331 57.345 0.037 0.000 1.274 47 W CB -0.567 28.929 29.460 0.060 0.000 1.114 47 W HN -0.310 nan 8.180 nan 0.000 0.596 48 V N 1.901 121.953 119.914 0.229 0.000 2.530 48 V HA 0.086 4.206 4.120 0.000 0.000 0.282 48 V C 1.305 177.431 176.094 0.054 0.000 1.048 48 V CA 0.933 63.309 62.300 0.126 0.000 0.997 48 V CB 1.154 33.019 31.823 0.071 0.000 0.987 48 V HN 0.149 nan 8.190 nan 0.000 0.477 49 T N -0.948 113.631 114.554 0.042 0.000 2.985 49 T HA 0.038 4.388 4.350 0.000 0.000 0.254 49 T C 1.391 176.086 174.700 -0.008 0.000 1.021 49 T CA 0.481 62.586 62.100 0.009 0.000 0.957 49 T CB 0.329 69.206 68.868 0.016 0.000 1.047 49 T HN 0.666 nan 8.240 nan 0.000 0.511 50 S N 2.155 117.855 115.700 0.001 0.000 2.500 50 S HA 0.310 4.780 4.470 0.000 0.000 0.174 50 S C 0.385 174.966 174.600 -0.032 0.000 0.857 50 S CA -0.219 57.976 58.200 -0.009 0.000 0.905 50 S CB -0.245 62.962 63.200 0.011 0.000 0.819 50 S HN 0.793 nan 8.310 nan 0.000 0.557 51 E N -0.256 119.929 120.200 -0.024 0.000 2.392 51 E HA 0.453 4.803 4.350 0.000 0.000 0.279 51 E C -0.042 176.527 176.600 -0.051 0.000 0.964 51 E CA -0.717 55.647 56.400 -0.060 0.000 0.777 51 E CB 1.139 30.810 29.700 -0.049 0.000 1.249 51 E HN 0.248 nan 8.360 nan 0.000 0.449 52 L N 1.381 122.515 121.223 -0.148 0.000 2.072 52 L HA 0.068 4.408 4.340 0.000 0.000 0.205 52 L C 1.346 178.216 176.870 -0.000 0.000 1.079 52 L CA 1.136 55.838 54.840 -0.231 0.000 0.752 52 L CB -0.473 41.131 42.059 -0.757 0.000 0.906 52 L HN 0.964 nan 8.230 nan 0.000 0.436 53 A N -1.156 121.701 122.820 0.061 0.000 2.745 53 A HA -0.192 4.128 4.320 0.000 0.000 0.296 53 A C 0.132 177.940 177.584 0.373 0.000 1.500 53 A CA 0.343 52.496 52.037 0.193 0.000 0.766 53 A CB -2.360 16.730 19.000 0.151 0.000 1.030 53 A HN 0.356 nan 8.150 nan 0.000 0.489 54 W N -0.484 120.955 121.300 0.232 0.000 1.966 54 W HA 0.519 5.179 4.660 -0.000 0.000 0.367 54 W C 0.812 177.386 176.519 0.092 0.000 1.451 54 W CA 0.211 57.623 57.345 0.112 0.000 1.538 54 W CB -0.189 29.235 29.460 -0.059 0.000 1.251 54 W HN 0.360 nan 8.180 nan 0.000 0.671 55 T N 1.660 116.374 114.554 0.267 0.000 2.756 55 T HA 0.337 4.687 4.350 0.000 0.000 0.290 55 T C -0.348 174.449 174.700 0.162 0.000 0.985 55 T CA -0.428 61.791 62.100 0.198 0.000 0.955 55 T CB 0.700 69.665 68.868 0.162 0.000 0.930 55 T HN 0.133 nan 8.240 nan 0.000 0.451 56 S N 2.692 118.477 115.700 0.143 0.000 2.442 56 S HA 0.382 4.852 4.470 0.000 0.000 0.297 56 S C -0.602 173.995 174.600 -0.005 0.000 1.131 56 S CA -0.643 57.617 58.200 0.100 0.000 1.092 56 S CB 0.373 63.695 63.200 0.204 0.000 0.998 56 S HN 0.804 nan 8.310 nan 0.000 0.478 57 H N 4.155 123.032 119.070 -0.321 0.000 2.906 57 H HA 0.450 5.006 4.556 0.000 0.000 0.324 57 H C -2.767 172.440 175.328 -0.202 0.000 0.973 57 H CA -1.552 54.232 56.048 -0.440 0.000 1.321 57 H CB 1.261 30.324 29.762 -1.164 0.000 1.535 57 H HN 0.331 nan 8.280 nan 0.000 0.518 58 P HA 0.075 nan 4.420 nan 0.000 0.277 58 P C 0.257 177.503 177.300 -0.090 0.000 1.271 58 P CA -0.315 62.590 63.100 -0.325 0.000 0.795 58 P CB 1.537 33.090 31.700 -0.246 0.000 1.101 59 E N 0.108 120.281 120.200 -0.045 0.000 2.204 59 E HA -0.096 4.254 4.350 0.000 0.000 0.194 59 E C 1.781 178.399 176.600 0.030 0.000 0.989 59 E CA 1.399 57.815 56.400 0.027 0.000 0.824 59 E CB -0.569 29.149 29.700 0.029 0.000 0.756 59 E HN 0.528 nan 8.360 nan 0.000 0.477 60 S N -0.010 115.686 115.700 -0.005 0.000 2.547 60 S HA -0.009 4.461 4.470 0.000 0.000 0.235 60 S C 1.494 176.084 174.600 -0.016 0.000 0.980 60 S CA 0.668 58.861 58.200 -0.011 0.000 0.941 60 S CB -0.103 63.081 63.200 -0.027 0.000 0.763 60 S HN 0.224 nan 8.310 nan 0.000 0.532 61 G N 0.614 109.416 108.800 0.003 0.000 2.992 61 G HA2 0.356 4.316 3.960 0.000 0.000 0.195 61 G HA3 0.356 4.316 3.960 0.000 0.000 0.195 61 G C -0.501 174.408 174.900 0.014 0.000 2.032 61 G CA -0.931 44.150 45.100 -0.032 0.000 0.831 61 G HN 0.524 nan 8.290 nan 0.000 0.647 62 W N 2.400 123.726 121.300 0.043 0.000 2.223 62 W HA 0.434 5.095 4.660 0.000 0.000 0.334 62 W C 0.598 177.245 176.519 0.213 0.000 1.334 62 W CA 0.015 57.433 57.345 0.121 0.000 1.246 62 W CB 0.327 29.845 29.460 0.096 0.000 1.184 62 W HN 0.486 nan 8.180 nan 0.000 0.563 63 E N 1.070 121.551 120.200 0.468 0.000 2.340 63 E HA 0.347 4.697 4.350 0.000 0.000 0.273 63 E C -1.358 175.189 176.600 -0.089 0.000 0.891 63 E CA -1.170 55.376 56.400 0.244 0.000 0.757 63 E CB 1.842 31.594 29.700 0.087 0.000 1.231 63 E HN 0.459 nan 8.360 nan 0.000 0.439 64 E N 2.056 121.981 120.200 -0.458 0.000 2.259 64 E HA 0.343 4.693 4.350 0.000 0.000 0.281 64 E C -0.706 175.636 176.600 -0.431 0.000 1.027 64 E CA -0.795 55.032 56.400 -0.954 0.000 0.838 64 E CB 1.398 30.563 29.700 -0.892 0.000 1.066 64 E HN 0.463 nan 8.360 nan 0.000 0.401 65 V N 0.995 120.682 119.914 -0.379 0.000 3.007 65 V HA 0.469 4.589 4.120 0.000 0.000 0.311 65 V C -0.237 175.724 176.094 -0.222 0.000 1.120 65 V CA -1.094 61.073 62.300 -0.222 0.000 0.980 65 V CB 1.633 33.374 31.823 -0.137 0.000 1.033 65 V HN 0.609 nan 8.190 nan 0.000 0.429 66 S N 2.113 117.705 115.700 -0.179 0.000 2.498 66 S HA 0.684 5.154 4.470 0.000 0.000 0.281 66 S C 0.353 174.814 174.600 -0.231 0.000 1.265 66 S CA 0.656 58.733 58.200 -0.205 0.000 1.071 66 S CB -0.541 62.566 63.200 -0.156 0.000 0.894 66 S HN 1.841 nan 8.310 nan 0.000 0.491 67 G N 3.288 111.881 108.800 -0.344 0.000 2.947 67 G HA2 0.670 4.630 3.960 0.000 0.000 0.293 67 G HA3 0.670 4.630 3.960 0.000 0.000 0.293 67 G C -2.059 172.433 174.900 -0.680 0.000 1.243 67 G CA -0.552 44.351 45.100 -0.329 0.000 0.802 67 G HN 0.625 nan 8.290 nan 0.000 0.560 68 Y N 0.134 120.419 120.300 -0.025 0.000 2.544 68 Y HA 0.432 4.982 4.550 -0.000 0.000 0.342 68 Y C -0.392 175.502 175.900 -0.011 0.000 1.062 68 Y CA -0.901 57.190 58.100 -0.015 0.000 1.023 68 Y CB 2.288 40.740 38.460 -0.013 0.000 1.308 68 Y HN 0.774 nan 8.280 nan 0.000 0.457 69 D N 0.225 120.712 120.400 0.144 0.000 2.511 69 D HA 0.309 4.949 4.640 0.000 0.000 0.276 69 D C 1.154 177.503 176.300 0.081 0.000 1.220 69 D CA 0.204 54.254 54.000 0.084 0.000 1.077 69 D CB 0.076 40.908 40.800 0.052 0.000 1.126 69 D HN 0.690 nan 8.370 nan 0.000 0.583 70 E N -0.847 119.380 120.200 0.045 0.000 2.265 70 E HA 0.024 4.374 4.350 0.000 0.000 0.196 70 E C 1.864 178.479 176.600 0.026 0.000 0.996 70 E CA 1.622 58.038 56.400 0.027 0.000 0.832 70 E CB -0.876 28.829 29.700 0.009 0.000 0.756 70 E HN 0.644 nan 8.360 nan 0.000 0.491 71 A N -0.919 121.923 122.820 0.038 0.000 2.275 71 A HA 0.470 4.790 4.320 0.000 0.000 0.212 71 A C 1.234 178.845 177.584 0.044 0.000 1.201 71 A CA 0.707 52.764 52.037 0.033 0.000 0.843 71 A CB -0.033 18.988 19.000 0.034 0.000 0.873 71 A HN 0.380 nan 8.150 nan 0.000 0.492 72 M N -0.917 118.725 119.600 0.070 0.000 2.682 72 M HA -0.192 4.288 4.480 0.000 0.000 0.196 72 M C -0.568 175.867 176.300 0.226 0.000 0.542 72 M CA 0.307 55.671 55.300 0.106 0.000 0.593 72 M CB -3.028 29.541 32.600 -0.051 0.000 2.183 72 M HN 0.613 nan 8.290 nan 0.000 0.663 73 N N 2.506 121.316 118.700 0.183 0.000 2.497 73 N HA 0.301 5.041 4.740 0.000 0.000 0.268 73 N C -2.141 173.459 175.510 0.149 0.000 1.171 73 N CA -0.955 52.185 53.050 0.150 0.000 0.948 73 N CB 0.629 39.165 38.487 0.081 0.000 1.069 73 N HN 0.177 nan 8.380 nan 0.000 0.460 74 P HA 0.129 nan 4.420 nan 0.000 0.276 74 P C -0.713 176.475 177.300 -0.187 0.000 1.243 74 P CA 0.163 63.118 63.100 -0.242 0.000 0.768 74 P CB 0.396 32.020 31.700 -0.127 0.000 0.856 75 I N -0.305 120.102 120.570 -0.272 0.000 3.102 75 I HA 0.582 4.752 4.170 0.000 0.000 0.310 75 I C -0.542 175.451 176.117 -0.207 0.000 1.246 75 I CA -1.745 59.456 61.300 -0.165 0.000 0.979 75 I CB 2.146 40.087 38.000 -0.097 0.000 1.267 75 I HN -0.073 nan 8.210 nan 0.000 0.451 76 R N 2.484 122.878 120.500 -0.177 0.000 2.340 76 R HA 0.530 4.870 4.340 0.000 0.000 0.300 76 R C -0.246 175.911 176.300 -0.239 0.000 1.069 76 R CA -0.274 55.687 56.100 -0.231 0.000 0.984 76 R CB 0.791 30.946 30.300 -0.241 0.000 1.003 76 R HN 0.930 nan 8.270 nan 0.000 0.459 77 T N -0.915 113.477 114.554 -0.269 0.000 2.916 77 T HA 0.610 4.961 4.350 0.000 0.000 0.292 77 T C -0.805 173.719 174.700 -0.292 0.000 1.064 77 T CA -0.689 61.296 62.100 -0.193 0.000 1.011 77 T CB 1.398 70.202 68.868 -0.105 0.000 1.152 77 T HN 0.380 nan 8.240 nan 0.000 0.510 78 Y N 0.896 121.145 120.300 -0.084 0.000 2.446 78 Y HA 0.560 5.110 4.550 -0.000 0.000 0.345 78 Y C 0.181 176.187 175.900 0.178 0.000 0.984 78 Y CA -0.560 57.567 58.100 0.045 0.000 1.058 78 Y CB 2.254 40.720 38.460 0.009 0.000 1.220 78 Y HN 0.909 nan 8.280 nan 0.000 0.455 79 Q N 1.499 121.497 119.800 0.331 0.000 2.456 79 Q HA 0.860 5.200 4.340 0.000 0.000 0.283 79 Q C -2.265 173.737 176.000 0.003 0.000 1.084 79 Q CA -1.188 54.699 55.803 0.140 0.000 0.801 79 Q CB 2.992 31.745 28.738 0.025 0.000 1.434 79 Q HN 0.508 nan 8.270 nan 0.000 0.419 80 V N 0.756 120.488 119.914 -0.303 0.000 2.817 80 V HA 0.602 4.722 4.120 0.000 0.000 0.303 80 V C -1.835 174.059 176.094 -0.334 0.000 1.151 80 V CA -0.348 61.665 62.300 -0.479 0.000 0.929 80 V CB 2.024 33.138 31.823 -1.181 0.000 1.030 80 V HN 1.058 nan 8.190 nan 0.000 0.427 81 c N 6.371 124.837 118.600 -0.225 0.000 2.996 81 c HA 0.434 5.004 4.570 0.000 0.000 0.221 81 c C 0.008 174.029 174.090 -0.114 0.000 1.122 81 c CA -0.595 55.643 56.329 -0.151 0.000 1.040 81 c CB -0.841 41.609 42.510 -0.100 0.000 1.804 81 c HN 0.873 nan 8.230 nan 0.000 0.659 82 N N 1.348 119.971 118.700 -0.128 0.000 2.802 82 N HA 0.053 4.793 4.740 0.000 0.000 0.288 82 N C 1.217 176.685 175.510 -0.069 0.000 1.268 82 N CA 0.090 53.088 53.050 -0.087 0.000 1.035 82 N CB 0.990 39.425 38.487 -0.087 0.000 1.353 82 N HN 0.571 nan 8.380 nan 0.000 0.522 83 V N 0.428 120.304 119.914 -0.064 0.000 2.913 83 V HA -0.105 4.015 4.120 0.000 0.000 0.260 83 V C 1.439 177.514 176.094 -0.031 0.000 1.098 83 V CA 1.587 63.859 62.300 -0.047 0.000 1.121 83 V CB -0.104 31.694 31.823 -0.041 0.000 0.714 83 V HN 0.353 nan 8.190 nan 0.000 0.487 84 R N -0.355 120.128 120.500 -0.028 0.000 2.432 84 R HA 0.222 4.562 4.340 0.000 0.000 0.260 84 R C -0.038 176.251 176.300 -0.018 0.000 0.935 84 R CA -0.222 55.866 56.100 -0.019 0.000 1.080 84 R CB 0.384 30.674 30.300 -0.016 0.000 1.155 84 R HN 0.415 nan 8.270 nan 0.000 0.531 85 E N 1.428 121.615 120.200 -0.023 0.000 2.248 85 E HA 0.174 4.524 4.350 0.000 0.000 0.272 85 E C 0.011 176.603 176.600 -0.014 0.000 1.008 85 E CA -0.321 56.068 56.400 -0.019 0.000 0.856 85 E CB 1.550 31.235 29.700 -0.025 0.000 1.120 85 E HN 0.034 nan 8.360 nan 0.000 0.397 86 S N -0.537 115.158 115.700 -0.008 0.000 2.672 86 S HA 0.318 4.788 4.470 0.000 0.000 0.276 86 S C -0.007 174.594 174.600 0.003 0.000 1.207 86 S CA -0.527 57.672 58.200 -0.002 0.000 1.002 86 S CB 0.807 64.007 63.200 0.001 0.000 0.998 86 S HN 0.419 nan 8.310 nan 0.000 0.542 87 S N 0.513 116.219 115.700 0.010 0.000 3.559 87 S HA -0.130 4.340 4.470 0.000 0.000 0.369 87 S C -0.222 174.394 174.600 0.027 0.000 0.987 87 S CA 0.467 58.680 58.200 0.021 0.000 1.187 87 S CB -1.607 61.605 63.200 0.021 0.000 0.914 87 S HN 0.731 nan 8.310 nan 0.000 0.480 88 Q N 1.363 121.173 119.800 0.018 0.000 2.304 88 Q HA 0.430 4.770 4.340 0.000 0.000 0.260 88 Q C 0.358 176.389 176.000 0.050 0.000 0.965 88 Q CA 0.106 55.917 55.803 0.013 0.000 0.898 88 Q CB 0.848 29.572 28.738 -0.024 0.000 1.196 88 Q HN 0.485 nan 8.270 nan 0.000 0.402 89 N N 3.181 121.935 118.700 0.090 0.000 2.722 89 N HA 0.106 4.846 4.740 0.000 0.000 0.242 89 N C -1.630 174.041 175.510 0.269 0.000 1.398 89 N CA -0.204 52.962 53.050 0.194 0.000 0.755 89 N CB 0.402 39.050 38.487 0.269 0.000 1.268 89 N HN 0.314 nan 8.380 nan 0.000 0.522 90 N N 1.527 120.312 118.700 0.142 0.000 2.425 90 N HA 0.299 5.039 4.740 0.000 0.000 0.268 90 N C -0.851 174.854 175.510 0.325 0.000 0.991 90 N CA -0.079 53.082 53.050 0.185 0.000 0.931 90 N CB 0.944 39.408 38.487 -0.039 0.000 1.130 90 N HN 0.332 nan 8.380 nan 0.000 0.493 91 W N 1.575 122.968 121.300 0.154 0.000 2.647 91 W HA 0.613 5.273 4.660 -0.000 0.000 0.353 91 W C -0.293 176.166 176.519 -0.100 0.000 1.080 91 W CA -0.703 56.648 57.345 0.009 0.000 1.208 91 W CB 1.075 30.290 29.460 -0.408 0.000 1.396 91 W HN 0.209 nan 8.180 nan 0.000 0.573 92 L N 2.692 123.939 121.223 0.040 0.000 2.464 92 L HA 0.589 4.929 4.340 0.000 0.000 0.266 92 L C -1.036 175.843 176.870 0.015 0.000 0.965 92 L CA -1.033 53.717 54.840 -0.151 0.000 0.833 92 L CB 1.730 43.300 42.059 -0.816 0.000 1.296 92 L HN 0.492 nan 8.230 nan 0.000 0.405 93 R N 2.147 122.666 120.500 0.031 0.000 2.599 93 R HA 0.703 5.043 4.340 0.000 0.000 0.295 93 R C -0.442 175.640 176.300 -0.363 0.000 0.963 93 R CA -0.057 55.958 56.100 -0.141 0.000 0.883 93 R CB 1.613 31.794 30.300 -0.200 0.000 1.171 93 R HN 0.876 nan 8.270 nan 0.000 0.450 94 T N 0.549 114.700 114.554 -0.672 0.000 2.732 94 T HA 0.403 4.753 4.350 0.000 0.000 0.287 94 T C 0.850 175.307 174.700 -0.404 0.000 0.993 94 T CA -0.366 60.933 62.100 -1.335 0.000 0.966 94 T CB 0.938 69.109 68.868 -1.163 0.000 1.047 94 T HN 0.618 nan 8.240 nan 0.000 0.527 95 G N -0.641 108.042 108.800 -0.194 0.000 2.651 95 G HA2 0.419 4.379 3.960 0.000 0.000 0.260 95 G HA3 0.419 4.379 3.960 0.000 0.000 0.260 95 G C -0.743 174.203 174.900 0.076 0.000 1.216 95 G CA -0.838 44.353 45.100 0.151 0.000 0.913 95 G HN 0.645 nan 8.290 nan 0.000 0.535 96 F N -0.331 119.498 119.950 -0.201 0.000 2.518 96 F HA 0.437 4.964 4.527 -0.000 0.000 0.359 96 F C 0.435 175.850 175.800 -0.640 0.000 1.118 96 F CA -0.717 56.849 58.000 -0.723 0.000 1.287 96 F CB 0.487 39.042 39.000 -0.742 0.000 1.132 96 F HN 0.101 nan 8.300 nan 0.000 0.587 97 I N 5.785 125.449 120.570 -1.510 0.000 2.410 97 I HA 0.142 4.312 4.170 0.000 0.000 0.286 97 I C -1.202 174.097 176.117 -1.364 0.000 1.009 97 I CA -0.637 59.931 61.300 -1.221 0.000 1.111 97 I CB 0.926 38.171 38.000 -1.259 0.000 1.262 97 I HN 0.528 nan 8.210 nan 0.000 0.443 98 W N 5.554 126.500 121.300 -0.590 0.000 2.251 98 W HA 0.191 4.851 4.660 0.000 0.000 0.327 98 W C 1.509 177.930 176.519 -0.163 0.000 1.361 98 W CA -0.427 56.715 57.345 -0.338 0.000 1.234 98 W CB 0.473 29.866 29.460 -0.111 0.000 1.212 98 W HN 0.534 nan 8.180 nan 0.000 0.557 99 R N 2.107 122.692 120.500 0.142 0.000 2.300 99 R HA 0.468 4.808 4.340 0.000 0.000 0.199 99 R C 1.824 178.160 176.300 0.061 0.000 0.920 99 R CA 0.549 56.747 56.100 0.163 0.000 1.046 99 R CB -0.164 30.237 30.300 0.169 0.000 0.984 99 R HN 0.487 nan 8.270 nan 0.000 0.493 100 R N 1.392 121.955 120.500 0.105 0.000 3.992 100 R HA -0.251 4.089 4.340 0.000 0.000 0.330 100 R C 0.840 177.130 176.300 -0.018 0.000 0.242 100 R CA 1.969 58.085 56.100 0.027 0.000 1.095 100 R CB -2.698 27.583 30.300 -0.032 0.000 1.002 100 R HN 0.746 nan 8.270 nan 0.000 0.559 101 D N -0.291 120.049 120.400 -0.099 0.000 2.469 101 D HA 0.386 5.026 4.640 0.000 0.000 0.213 101 D C 0.345 176.548 176.300 -0.162 0.000 1.135 101 D CA 0.297 54.239 54.000 -0.097 0.000 0.834 101 D CB -0.075 40.682 40.800 -0.071 0.000 1.009 101 D HN 0.796 nan 8.370 nan 0.000 0.507 102 V N 1.842 121.592 119.914 -0.273 0.000 2.583 102 V HA -0.134 3.986 4.120 0.000 0.000 0.302 102 V C 1.696 177.659 176.094 -0.219 0.000 1.033 102 V CA 0.594 62.695 62.300 -0.332 0.000 1.194 102 V CB 0.471 32.044 31.823 -0.417 0.000 0.879 102 V HN 0.130 nan 8.190 nan 0.000 0.482 103 Q N 4.091 123.778 119.800 -0.187 0.000 2.008 103 Q HA 0.013 4.353 4.340 0.000 0.000 0.196 103 Q C 1.341 177.176 176.000 -0.275 0.000 0.973 103 Q CA 1.401 57.098 55.803 -0.177 0.000 0.826 103 Q CB 0.201 28.864 28.738 -0.124 0.000 0.894 103 Q HN 0.713 nan 8.270 nan 0.000 0.439 104 R N -0.189 120.128 120.500 -0.305 0.000 2.387 104 R HA 0.512 4.852 4.340 0.000 0.000 0.314 104 R C -1.753 174.170 176.300 -0.629 0.000 0.958 104 R CA -0.432 55.368 56.100 -0.499 0.000 0.846 104 R CB 1.623 31.666 30.300 -0.430 0.000 1.147 104 R HN 0.020 nan 8.270 nan 0.000 0.447 105 V N 5.598 124.892 119.914 -1.033 0.000 2.398 105 V HA 0.374 4.494 4.120 0.000 0.000 0.286 105 V C -0.828 174.554 176.094 -1.186 0.000 1.026 105 V CA -0.641 61.033 62.300 -1.043 0.000 0.868 105 V CB 1.235 32.221 31.823 -1.396 0.000 0.982 105 V HN 0.668 nan 8.190 nan 0.000 0.443 106 Y N 2.905 122.719 120.300 -0.811 0.000 2.352 106 Y HA 0.638 5.188 4.550 0.000 0.000 0.326 106 Y C 0.152 175.722 175.900 -0.551 0.000 1.166 106 Y CA -0.736 56.874 58.100 -0.817 0.000 1.182 106 Y CB 1.861 39.518 38.460 -1.338 0.000 1.216 106 Y HN 0.337 nan 8.280 nan 0.000 0.474 107 V N 2.612 122.519 119.914 -0.013 0.000 2.444 107 V HA 0.242 4.362 4.120 0.000 0.000 0.294 107 V C -0.529 175.778 176.094 0.355 0.000 1.022 107 V CA -1.131 61.304 62.300 0.226 0.000 0.850 107 V CB 1.494 33.474 31.823 0.262 0.000 0.992 107 V HN 0.742 nan 8.190 nan 0.000 0.426 108 E N 5.102 125.576 120.200 0.457 0.000 2.146 108 E HA 0.587 4.937 4.350 0.000 0.000 0.282 108 E C -1.446 175.357 176.600 0.339 0.000 0.989 108 E CA -0.509 56.121 56.400 0.383 0.000 0.799 108 E CB 1.108 30.995 29.700 0.312 0.000 1.088 108 E HN 0.610 nan 8.360 nan 0.000 0.397 109 L N 4.766 126.211 121.223 0.369 0.000 2.341 109 L HA 0.503 4.843 4.340 0.000 0.000 0.278 109 L C -0.285 176.857 176.870 0.453 0.000 1.005 109 L CA -1.011 54.098 54.840 0.448 0.000 0.818 109 L CB 1.493 43.900 42.059 0.580 0.000 1.259 109 L HN 0.313 nan 8.230 nan 0.000 0.418 110 K N 4.487 125.105 120.400 0.364 0.000 2.292 110 K HA 0.733 5.053 4.320 0.000 0.000 0.257 110 K C -0.934 175.854 176.600 0.312 0.000 0.940 110 K CA -0.456 55.965 56.287 0.224 0.000 0.811 110 K CB 2.537 35.098 32.500 0.103 0.000 1.120 110 K HN 0.506 nan 8.250 nan 0.000 0.428 111 F N -1.973 118.045 119.950 0.114 0.000 2.703 111 F HA 0.526 5.053 4.527 0.000 0.000 0.308 111 F C -0.775 175.080 175.800 0.092 0.000 1.126 111 F CA -1.066 56.991 58.000 0.094 0.000 0.959 111 F CB 1.383 40.461 39.000 0.131 0.000 1.297 111 F HN 0.375 nan 8.300 nan 0.000 0.441 112 T N -0.196 114.475 114.554 0.196 0.000 2.908 112 T HA 0.858 5.208 4.350 0.000 0.000 0.290 112 T C -1.421 173.409 174.700 0.217 0.000 1.034 112 T CA -0.914 61.252 62.100 0.110 0.000 1.010 112 T CB 1.813 70.716 68.868 0.059 0.000 1.068 112 T HN 0.813 nan 8.240 nan 0.000 0.481 113 V N 1.993 122.014 119.914 0.179 0.000 2.686 113 V HA 0.549 4.669 4.120 0.000 0.000 0.306 113 V C -0.268 175.884 176.094 0.096 0.000 1.065 113 V CA -1.096 61.309 62.300 0.174 0.000 0.894 113 V CB 2.069 34.044 31.823 0.253 0.000 1.004 113 V HN 0.822 nan 8.190 nan 0.000 0.424 114 R N 3.580 124.117 120.500 0.062 0.000 2.340 114 R HA 0.240 4.580 4.340 0.000 0.000 0.300 114 R C -0.143 176.182 176.300 0.042 0.000 1.069 114 R CA -0.318 55.805 56.100 0.039 0.000 0.984 114 R CB 0.926 31.237 30.300 0.019 0.000 1.003 114 R HN 0.965 nan 8.270 nan 0.000 0.459 115 D N 1.698 122.121 120.400 0.038 0.000 2.345 115 D HA -0.028 4.612 4.640 0.000 0.000 0.247 115 D C 0.699 177.014 176.300 0.025 0.000 1.108 115 D CA -0.413 53.610 54.000 0.037 0.000 0.894 115 D CB 1.090 41.911 40.800 0.036 0.000 1.203 115 D HN 0.355 nan 8.370 nan 0.000 0.430 116 c N 2.187 120.802 118.600 0.024 0.000 2.403 116 c HA -0.166 4.404 4.570 0.000 0.000 0.277 116 c C 2.284 176.382 174.090 0.012 0.000 1.248 116 c CA 0.499 56.837 56.329 0.016 0.000 1.762 116 c CB -1.392 41.127 42.510 0.016 0.000 2.014 116 c HN 0.706 nan 8.230 nan 0.000 0.486 117 N N 1.336 120.045 118.700 0.015 0.000 2.272 117 N HA -0.107 4.633 4.740 0.000 0.000 0.185 117 N C 1.815 177.331 175.510 0.009 0.000 1.014 117 N CA 1.810 54.867 53.050 0.012 0.000 0.870 117 N CB -0.418 38.076 38.487 0.013 0.000 0.975 117 N HN 0.728 nan 8.380 nan 0.000 0.433 118 S N -0.732 114.974 115.700 0.010 0.000 2.575 118 S HA 0.205 4.675 4.470 0.000 0.000 0.215 118 S C 0.561 175.164 174.600 0.005 0.000 0.966 118 S CA -0.360 57.845 58.200 0.008 0.000 0.911 118 S CB -0.111 63.095 63.200 0.010 0.000 0.780 118 S HN 0.109 nan 8.310 nan 0.000 0.514 119 I N 3.522 124.095 120.570 0.004 0.000 2.339 119 I HA 0.417 4.587 4.170 0.000 0.000 0.290 119 I C -2.452 173.665 176.117 -0.000 0.000 0.994 119 I CA -2.700 58.600 61.300 0.000 0.000 1.191 119 I CB 1.586 39.585 38.000 -0.002 0.000 1.343 119 I HN 0.016 nan 8.210 nan 0.000 0.458 120 P HA 0.108 nan 4.420 nan 0.000 0.275 120 P C -0.719 176.580 177.300 -0.002 0.000 1.228 120 P CA -0.228 62.871 63.100 -0.001 0.000 0.786 120 P CB 0.412 32.111 31.700 -0.002 0.000 0.927 121 N N 0.426 119.125 118.700 -0.002 0.000 2.667 121 N HA -0.179 4.561 4.740 0.000 0.000 0.263 121 N C 0.008 175.516 175.510 -0.003 0.000 1.038 121 N CA 0.863 53.911 53.050 -0.002 0.000 0.749 121 N CB -1.481 37.004 38.487 -0.003 0.000 0.892 121 N HN 0.477 nan 8.380 nan 0.000 0.546 122 I N -1.895 118.674 120.570 -0.002 0.000 2.676 122 I HA 0.665 4.835 4.170 0.000 0.000 0.309 122 I C -1.542 174.574 176.117 -0.002 0.000 0.990 122 I CA -2.018 59.280 61.300 -0.004 0.000 1.168 122 I CB 0.810 38.808 38.000 -0.003 0.000 1.343 122 I HN -0.109 nan 8.210 nan 0.000 0.482 123 P HA 0.170 nan 4.420 nan 0.000 0.274 123 P C 0.867 178.168 177.300 0.002 0.000 1.246 123 P CA -0.375 62.724 63.100 -0.001 0.000 0.795 123 P CB 0.787 32.486 31.700 -0.002 0.000 1.006 124 G N 0.415 109.217 108.800 0.003 0.000 2.527 124 G HA2 -0.208 3.752 3.960 0.000 0.000 0.219 124 G HA3 -0.208 3.752 3.960 0.000 0.000 0.219 124 G C 1.150 176.054 174.900 0.007 0.000 1.117 124 G CA 0.781 45.884 45.100 0.005 0.000 0.759 124 G HN 0.625 nan 8.290 nan 0.000 0.556 125 S N -1.298 114.406 115.700 0.006 0.000 2.631 125 S HA 0.114 4.584 4.470 0.000 0.000 0.217 125 S C 1.039 175.643 174.600 0.006 0.000 0.958 125 S CA -0.396 57.809 58.200 0.007 0.000 0.920 125 S CB -0.624 62.580 63.200 0.007 0.000 0.776 125 S HN 0.283 nan 8.310 nan 0.000 0.517 126 c N 3.671 122.274 118.600 0.005 0.000 2.642 126 c HA 0.355 4.925 4.570 0.000 0.000 0.420 126 c C 0.296 174.393 174.090 0.011 0.000 1.349 126 c CA -0.186 56.145 56.329 0.004 0.000 1.821 126 c CB -0.527 41.986 42.510 0.004 0.000 2.637 126 c HN 0.418 nan 8.230 nan 0.000 0.605 127 K N 4.253 124.661 120.400 0.012 0.000 2.221 127 K HA 0.387 4.707 4.320 0.000 0.000 0.243 127 K C 0.043 176.667 176.600 0.042 0.000 0.968 127 K CA -0.389 55.914 56.287 0.026 0.000 0.846 127 K CB 1.431 33.948 32.500 0.029 0.000 1.141 127 K HN 0.713 nan 8.250 nan 0.000 0.434 128 E N 0.325 120.561 120.200 0.060 0.000 2.758 128 E HA 0.060 4.410 4.350 0.000 0.000 0.215 128 E C -0.337 176.339 176.600 0.128 0.000 0.985 128 E CA -0.113 56.342 56.400 0.093 0.000 1.102 128 E CB 1.164 30.915 29.700 0.085 0.000 1.042 128 E HN 0.697 nan 8.360 nan 0.000 0.480 129 T N -1.418 113.199 114.554 0.106 0.000 2.907 129 T HA 0.713 5.063 4.350 0.000 0.000 0.290 129 T C -0.507 174.294 174.700 0.169 0.000 1.066 129 T CA -0.936 61.214 62.100 0.083 0.000 1.012 129 T CB 1.428 70.289 68.868 -0.012 0.000 1.184 129 T HN 0.121 nan 8.240 nan 0.000 0.522 130 F N -0.866 119.058 119.950 -0.044 0.000 2.650 130 F HA 0.809 5.336 4.527 -0.000 0.000 0.320 130 F C -1.061 174.730 175.800 -0.016 0.000 1.091 130 F CA -1.332 56.675 58.000 0.010 0.000 0.962 130 F CB 1.283 40.352 39.000 0.115 0.000 1.363 130 F HN 0.425 nan 8.300 nan 0.000 0.482 131 N N 1.504 120.233 118.700 0.048 0.000 2.405 131 N HA 0.518 5.258 4.740 0.000 0.000 0.299 131 N C -1.728 173.721 175.510 -0.101 0.000 1.075 131 N CA -0.492 52.452 53.050 -0.176 0.000 0.884 131 N CB 2.279 40.693 38.487 -0.122 0.000 1.194 131 N HN 0.779 nan 8.380 nan 0.000 0.491 132 L N 2.127 123.144 121.223 -0.344 0.000 2.307 132 L HA 0.658 4.998 4.340 0.000 0.000 0.284 132 L C -1.461 175.125 176.870 -0.473 0.000 1.023 132 L CA -0.194 54.477 54.840 -0.282 0.000 0.810 132 L CB 0.378 42.332 42.059 -0.174 0.000 1.231 132 L HN 0.392 nan 8.230 nan 0.000 0.423 133 F N 3.853 123.653 119.950 -0.250 0.000 2.620 133 F HA 0.640 5.167 4.527 -0.000 0.000 0.320 133 F C -0.742 174.973 175.800 -0.141 0.000 1.069 133 F CA -0.479 57.449 58.000 -0.121 0.000 0.953 133 F CB 1.768 40.801 39.000 0.056 0.000 1.322 133 F HN 0.539 nan 8.300 nan 0.000 0.479 134 Y N -0.328 119.942 120.300 -0.051 0.000 2.609 134 Y HA 0.748 5.298 4.550 0.000 0.000 0.342 134 Y C -2.138 173.842 175.900 0.133 0.000 1.058 134 Y CA -1.975 56.021 58.100 -0.173 0.000 1.055 134 Y CB 1.641 39.512 38.460 -0.980 0.000 1.292 134 Y HN 0.585 nan 8.280 nan 0.000 0.476 135 Y N 1.221 121.621 120.300 0.168 0.000 2.332 135 Y HA 0.400 4.950 4.550 0.000 0.000 0.325 135 Y C -1.098 174.969 175.900 0.279 0.000 1.054 135 Y CA -0.835 57.309 58.100 0.074 0.000 1.119 135 Y CB 1.634 40.104 38.460 0.016 0.000 1.168 135 Y HN 0.822 nan 8.280 nan 0.000 0.439 136 E N 4.093 124.220 120.200 -0.121 0.000 2.331 136 E HA 0.714 5.064 4.350 0.000 0.000 0.272 136 E C -0.948 175.611 176.600 -0.069 0.000 1.036 136 E CA -0.469 55.960 56.400 0.049 0.000 0.864 136 E CB 1.367 31.097 29.700 0.050 0.000 1.035 136 E HN 0.659 nan 8.360 nan 0.000 0.408 137 A N 2.358 125.282 122.820 0.174 0.000 2.594 137 A HA 0.253 4.573 4.320 0.000 0.000 0.295 137 A C -0.327 177.364 177.584 0.178 0.000 1.071 137 A CA -0.692 51.446 52.037 0.169 0.000 0.685 137 A CB 1.409 20.572 19.000 0.271 0.000 1.285 137 A HN 0.588 nan 8.150 nan 0.000 0.405 138 D N 0.380 120.824 120.400 0.074 0.000 2.234 138 D HA 0.078 4.718 4.640 0.000 0.000 0.205 138 D C 0.928 177.254 176.300 0.045 0.000 0.962 138 D CA 2.027 56.086 54.000 0.097 0.000 0.855 138 D CB 0.336 41.177 40.800 0.068 0.000 0.951 138 D HN 0.731 nan 8.370 nan 0.000 0.500 139 S N -0.896 114.660 115.700 -0.239 0.000 2.656 139 S HA 0.227 4.697 4.470 0.000 0.000 0.273 139 S C -1.091 172.767 174.600 -1.237 0.000 1.168 139 S CA -0.952 56.920 58.200 -0.547 0.000 0.817 139 S CB 2.204 65.304 63.200 -0.165 0.000 1.146 139 S HN -0.203 nan 8.310 nan 0.000 0.475 140 D N 1.325 120.983 120.400 -1.237 0.000 2.455 140 D HA 0.267 4.907 4.640 0.000 0.000 0.234 140 D C 1.293 177.396 176.300 -0.330 0.000 1.224 140 D CA -0.147 53.306 54.000 -0.911 0.000 0.999 140 D CB 0.053 40.571 40.800 -0.469 0.000 1.072 140 D HN 0.579 nan 8.370 nan 0.000 0.514 141 V N 1.187 120.962 119.914 -0.233 0.000 3.506 141 V HA 0.371 4.491 4.120 0.000 0.000 0.263 141 V C 1.084 177.103 176.094 -0.125 0.000 1.203 141 V CA 0.077 62.296 62.300 -0.134 0.000 1.133 141 V CB -0.789 30.970 31.823 -0.107 0.000 0.802 141 V HN 0.473 nan 8.190 nan 0.000 0.459 142 A N 0.898 123.643 122.820 -0.126 0.000 2.404 142 A HA 0.770 5.090 4.320 0.000 0.000 0.273 142 A C 0.539 178.055 177.584 -0.114 0.000 1.144 142 A CA 0.801 52.706 52.037 -0.220 0.000 0.806 142 A CB -0.494 18.245 19.000 -0.436 0.000 1.080 142 A HN 0.912 nan 8.150 nan 0.000 0.509 143 S N 0.828 116.466 115.700 -0.103 0.000 2.739 143 S HA 0.733 5.203 4.470 0.000 0.000 0.306 143 S C 1.280 175.857 174.600 -0.039 0.000 1.115 143 S CA -0.168 58.003 58.200 -0.049 0.000 0.985 143 S CB 0.637 63.814 63.200 -0.038 0.000 1.133 143 S HN 1.740 nan 8.310 nan 0.000 0.541 144 A N 0.730 123.547 122.820 -0.006 0.000 1.883 144 A HA 0.040 4.360 4.320 0.000 0.000 0.217 144 A C 1.983 179.568 177.584 0.001 0.000 1.186 144 A CA 2.483 54.526 52.037 0.010 0.000 0.624 144 A CB -0.946 18.069 19.000 0.026 0.000 0.822 144 A HN 0.916 nan 8.150 nan 0.000 0.444 145 S N 0.170 115.866 115.700 -0.007 0.000 2.631 145 S HA 0.180 4.650 4.470 0.000 0.000 0.217 145 S C 0.613 175.196 174.600 -0.029 0.000 0.958 145 S CA -0.090 58.105 58.200 -0.009 0.000 0.920 145 S CB -0.022 63.176 63.200 -0.004 0.000 0.776 145 S HN 0.372 nan 8.310 nan 0.000 0.517 146 S N 3.688 119.354 115.700 -0.057 0.000 2.565 146 S HA 0.342 4.812 4.470 0.000 0.000 0.276 146 S C -2.098 172.437 174.600 -0.109 0.000 1.326 146 S CA -0.987 57.157 58.200 -0.094 0.000 1.045 146 S CB 0.327 63.440 63.200 -0.144 0.000 0.918 146 S HN 0.195 nan 8.310 nan 0.000 0.505 147 P HA 0.087 nan 4.420 nan 0.000 0.268 147 P C 0.443 177.583 177.300 -0.267 0.000 1.208 147 P CA -0.324 62.704 63.100 -0.119 0.000 0.777 147 P CB 0.325 31.990 31.700 -0.058 0.000 0.875 148 F N 0.596 120.171 119.950 -0.624 0.000 2.186 148 F HA 0.061 4.588 4.527 0.000 0.000 0.299 148 F C 0.409 175.644 175.800 -0.943 0.000 1.090 148 F CA 0.627 58.048 58.000 -0.966 0.000 1.307 148 F CB -0.131 37.897 39.000 -1.620 0.000 1.019 148 F HN 0.287 nan 8.300 nan 0.000 0.489 149 W N 1.380 122.491 121.300 -0.315 0.000 2.316 149 W HA 0.474 5.134 4.660 0.000 0.000 0.321 149 W C -0.124 176.142 176.519 -0.422 0.000 1.203 149 W CA -0.840 56.296 57.345 -0.349 0.000 1.214 149 W CB 0.579 29.901 29.460 -0.231 0.000 1.169 149 W HN -0.253 nan 8.180 nan 0.000 0.561 150 M N 1.428 120.830 119.600 -0.330 0.000 2.762 150 M HA 0.163 4.643 4.480 0.000 0.000 0.306 150 M C 1.458 177.665 176.300 -0.154 0.000 1.223 150 M CA -0.622 54.468 55.300 -0.350 0.000 0.896 150 M CB 1.828 34.006 32.600 -0.704 0.000 1.684 150 M HN 0.657 nan 8.290 nan 0.000 0.491 151 E N 0.434 120.583 120.200 -0.085 0.000 2.130 151 E HA -0.166 4.184 4.350 0.000 0.000 0.196 151 E C -0.385 176.206 176.600 -0.015 0.000 0.998 151 E CA 1.286 57.665 56.400 -0.036 0.000 0.806 151 E CB -0.528 29.159 29.700 -0.020 0.000 0.738 151 E HN 0.599 nan 8.360 nan 0.000 0.459 152 N N 1.587 120.315 118.700 0.047 0.000 2.456 152 N HA 0.284 5.024 4.740 0.000 0.000 0.296 152 N C -2.703 172.836 175.510 0.049 0.000 1.102 152 N CA -2.040 51.029 53.050 0.032 0.000 0.924 152 N CB 1.325 39.783 38.487 -0.049 0.000 1.186 152 N HN -0.064 nan 8.380 nan 0.000 0.492 153 P HA 0.037 nan 4.420 nan 0.000 0.274 153 P C -1.056 176.238 177.300 -0.010 0.000 1.237 153 P CA -0.005 63.084 63.100 -0.017 0.000 0.793 153 P CB 0.308 32.020 31.700 0.019 0.000 0.977 154 Y N -0.103 120.237 120.300 0.068 0.000 2.544 154 Y HA 0.146 4.696 4.550 -0.000 0.000 0.330 154 Y C 0.770 176.783 175.900 0.189 0.000 1.136 154 Y CA 0.188 58.342 58.100 0.091 0.000 1.417 154 Y CB -0.025 38.390 38.460 -0.076 0.000 1.229 154 Y HN 0.008 nan 8.280 nan 0.000 0.532 155 V N 5.182 125.157 119.914 0.101 0.000 2.432 155 V HA 0.152 4.272 4.120 0.000 0.000 0.275 155 V C 0.137 176.258 176.094 0.045 0.000 1.043 155 V CA -1.362 60.896 62.300 -0.070 0.000 0.925 155 V CB 1.208 32.664 31.823 -0.612 0.000 0.985 155 V HN 0.603 nan 8.190 nan 0.000 0.466 156 K N 3.413 123.833 120.400 0.033 0.000 2.368 156 K HA 0.288 4.608 4.320 0.000 0.000 0.282 156 K C 0.467 176.916 176.600 -0.252 0.000 1.035 156 K CA -0.307 55.715 56.287 -0.442 0.000 0.973 156 K CB 1.313 33.547 32.500 -0.444 0.000 0.957 156 K HN 0.488 nan 8.250 nan 0.000 0.474 157 V N 2.522 122.259 119.914 -0.294 0.000 2.436 157 V HA 0.046 4.166 4.120 0.000 0.000 0.240 157 V C 0.361 176.362 176.094 -0.156 0.000 1.040 157 V CA 0.922 63.152 62.300 -0.115 0.000 1.052 157 V CB -0.178 31.608 31.823 -0.062 0.000 0.707 157 V HN 0.905 nan 8.190 nan 0.000 0.469 158 D N -2.392 117.857 120.400 -0.251 0.000 2.694 158 D HA 0.248 4.888 4.640 0.000 0.000 0.260 158 D C -0.944 175.178 176.300 -0.296 0.000 1.250 158 D CA -0.308 53.562 54.000 -0.218 0.000 0.763 158 D CB 1.827 42.542 40.800 -0.142 0.000 1.311 158 D HN 0.038 nan 8.370 nan 0.000 0.420 159 T N 1.799 116.213 114.554 -0.233 0.000 2.814 159 T HA 0.371 4.721 4.350 0.000 0.000 0.297 159 T C 0.158 174.684 174.700 -0.291 0.000 0.956 159 T CA -0.309 61.642 62.100 -0.248 0.000 1.123 159 T CB 0.152 68.931 68.868 -0.148 0.000 0.902 159 T HN 0.140 nan 8.240 nan 0.000 0.528 160 I N 3.247 123.513 120.570 -0.506 0.000 2.321 160 I HA 0.560 4.730 4.170 0.000 0.000 0.291 160 I C 0.405 176.294 176.117 -0.379 0.000 0.998 160 I CA -0.939 60.020 61.300 -0.569 0.000 1.227 160 I CB 0.600 37.880 38.000 -1.200 0.000 1.368 160 I HN 0.637 nan 8.210 nan 0.000 0.466 161 A N 9.327 132.104 122.820 -0.071 0.000 2.355 161 A HA 0.912 5.232 4.320 0.000 0.000 0.324 161 A C -2.555 175.232 177.584 0.338 0.000 1.117 161 A CA -1.438 50.658 52.037 0.098 0.000 0.785 161 A CB 1.344 20.382 19.000 0.063 0.000 1.254 161 A HN 0.481 nan 8.150 nan 0.000 0.453 162 P HA 0.134 nan 4.420 nan 0.000 0.272 162 P C -0.849 176.548 177.300 0.162 0.000 1.230 162 P CA -0.230 63.076 63.100 0.344 0.000 0.788 162 P CB 0.427 32.295 31.700 0.280 0.000 0.949 163 D N 0.558 121.007 120.400 0.081 0.000 2.533 163 D HA 0.120 4.760 4.640 0.000 0.000 0.236 163 D C 1.139 177.468 176.300 0.048 0.000 1.137 163 D CA 0.793 54.824 54.000 0.052 0.000 0.867 163 D CB 0.305 41.116 40.800 0.018 0.000 1.170 163 D HN 0.514 nan 8.370 nan 0.000 0.474 174 V N 3.399 123.272 119.914 -0.069 0.000 2.470 174 V HA 0.118 4.238 4.120 0.000 0.000 0.276 174 V C 0.288 176.266 176.094 -0.193 0.000 1.040 174 V CA -0.185 62.045 62.300 -0.116 0.000 1.008 174 V CB 0.761 32.545 31.823 -0.065 0.000 0.990 174 V HN 0.617 nan 8.190 nan 0.000 0.477 175 N N 3.152 121.612 118.700 -0.401 0.000 2.498 175 N HA 0.410 5.150 4.740 0.000 0.000 0.287 175 N C -0.334 174.903 175.510 -0.454 0.000 1.097 175 N CA -0.250 52.489 53.050 -0.519 0.000 0.973 175 N CB 1.805 39.691 38.487 -1.002 0.000 1.153 175 N HN 0.584 nan 8.380 nan 0.000 0.472 176 T N 2.223 116.675 114.554 -0.170 0.000 2.812 176 T HA 0.391 4.741 4.350 0.000 0.000 0.282 176 T C -0.303 174.478 174.700 0.136 0.000 0.990 176 T CA -0.764 61.348 62.100 0.020 0.000 0.960 176 T CB 1.442 70.327 68.868 0.030 0.000 0.948 176 T HN 0.152 nan 8.240 nan 0.000 0.438 177 K N 2.257 122.828 120.400 0.284 0.000 2.422 177 K HA 0.673 4.993 4.320 0.000 0.000 0.251 177 K C -1.163 175.592 176.600 0.258 0.000 0.933 177 K CA -0.754 55.696 56.287 0.272 0.000 0.798 177 K CB 2.796 35.501 32.500 0.341 0.000 1.238 177 K HN 0.358 nan 8.250 nan 0.000 0.428 178 V N 3.731 123.773 119.914 0.214 0.000 2.448 178 V HA 0.549 4.669 4.120 0.000 0.000 0.295 178 V C -0.095 176.115 176.094 0.193 0.000 1.025 178 V CA -0.884 61.562 62.300 0.244 0.000 0.859 178 V CB 1.636 33.622 31.823 0.272 0.000 0.988 178 V HN 0.553 nan 8.190 nan 0.000 0.431 179 R N 2.317 122.921 120.500 0.173 0.000 2.867 179 R HA 0.824 5.164 4.340 0.000 0.000 0.268 179 R C -0.557 175.751 176.300 0.013 0.000 1.014 179 R CA -0.620 55.537 56.100 0.095 0.000 0.946 179 R CB 2.313 32.651 30.300 0.064 0.000 1.208 179 R HN 0.855 nan 8.270 nan 0.000 0.477 180 S N -0.076 115.555 115.700 -0.114 0.000 2.661 180 S HA 0.876 5.346 4.470 0.000 0.000 0.285 180 S C -0.767 173.681 174.600 -0.252 0.000 1.138 180 S CA -0.826 57.117 58.200 -0.429 0.000 0.855 180 S CB 1.788 64.406 63.200 -0.970 0.000 1.136 180 S HN 0.494 nan 8.310 nan 0.000 0.484 181 F N -2.075 117.544 119.950 -0.553 0.000 2.645 181 F HA 0.997 5.524 4.527 0.000 0.000 0.310 181 F C -0.023 175.428 175.800 -0.582 0.000 1.102 181 F CA -0.292 57.378 58.000 -0.549 0.000 0.952 181 F CB 1.399 39.917 39.000 -0.802 0.000 1.326 181 F HN 1.164 nan 8.300 nan 0.000 0.456 182 G N 0.605 109.246 108.800 -0.264 0.000 2.320 182 G HA2 0.473 4.433 3.960 0.000 0.000 0.297 182 G HA3 0.473 4.433 3.960 0.000 0.000 0.297 182 G C -3.511 171.324 174.900 -0.109 0.000 1.344 182 G CA -1.003 43.945 45.100 -0.253 0.000 0.851 182 G HN 0.631 nan 8.290 nan 0.000 0.567 183 P HA 0.586 nan 4.420 nan 0.000 0.280 183 P C -0.895 176.354 177.300 -0.085 0.000 1.244 183 P CA -0.426 62.607 63.100 -0.111 0.000 0.784 183 P CB 1.446 33.102 31.700 -0.074 0.000 0.913 184 L N 2.426 123.574 121.223 -0.124 0.000 2.281 184 L HA 0.132 4.472 4.340 0.000 0.000 0.285 184 L C 1.667 178.517 176.870 -0.034 0.000 1.074 184 L CA 0.641 55.437 54.840 -0.074 0.000 0.817 184 L CB 0.863 42.846 42.059 -0.127 0.000 1.168 184 L HN 0.497 nan 8.230 nan 0.000 0.434 185 S N 1.186 116.886 115.700 0.001 0.000 2.475 185 S HA 0.210 4.680 4.470 0.000 0.000 0.224 185 S C 0.822 175.439 174.600 0.030 0.000 1.042 185 S CA -0.156 58.048 58.200 0.007 0.000 0.935 185 S CB 0.130 63.333 63.200 0.006 0.000 0.801 185 S HN 0.479 nan 8.310 nan 0.000 0.509 186 K N 0.556 120.986 120.400 0.050 0.000 2.209 186 K HA 0.695 5.015 4.320 0.000 0.000 0.238 186 K C 1.261 177.934 176.600 0.122 0.000 1.028 186 K CA 0.058 56.394 56.287 0.081 0.000 0.935 186 K CB 0.412 32.957 32.500 0.076 0.000 1.162 186 K HN 0.132 nan 8.250 nan 0.000 0.485 187 A N 0.388 123.317 122.820 0.181 0.000 2.015 187 A HA 0.087 4.407 4.320 0.000 0.000 0.219 187 A C 0.884 178.585 177.584 0.195 0.000 1.163 187 A CA 1.872 54.073 52.037 0.274 0.000 0.646 187 A CB -0.373 18.896 19.000 0.449 0.000 0.806 187 A HN 0.750 nan 8.150 nan 0.000 0.448 188 G N -2.528 106.295 108.800 0.038 0.000 2.570 188 G HA2 0.542 4.502 3.960 0.000 0.000 0.310 188 G HA3 0.542 4.502 3.960 0.000 0.000 0.310 188 G C -0.953 173.804 174.900 -0.239 0.000 1.266 188 G CA -0.169 44.673 45.100 -0.429 0.000 0.825 188 G HN 0.909 nan 8.290 nan 0.000 0.483 189 F N -2.205 117.285 119.950 -0.766 0.000 2.713 189 F HA 0.810 5.337 4.527 -0.000 0.000 0.311 189 F C -1.942 173.621 175.800 -0.395 0.000 1.141 189 F CA -1.860 55.980 58.000 -0.266 0.000 0.939 189 F CB 1.100 40.111 39.000 0.018 0.000 1.325 189 F HN 0.513 nan 8.300 nan 0.000 0.453 190 Y N 1.615 122.044 120.300 0.216 0.000 2.457 190 Y HA 0.745 5.295 4.550 0.000 0.000 0.333 190 Y C -0.208 175.803 175.900 0.185 0.000 1.119 190 Y CA -1.077 57.063 58.100 0.066 0.000 1.143 190 Y CB 1.667 40.169 38.460 0.070 0.000 1.230 190 Y HN 0.492 nan 8.280 nan 0.000 0.469 191 L N 1.921 123.237 121.223 0.155 0.000 2.334 191 L HA 0.913 5.253 4.340 0.000 0.000 0.270 191 L C -0.356 176.365 176.870 -0.247 0.000 1.018 191 L CA -1.030 53.789 54.840 -0.035 0.000 0.811 191 L CB 1.642 43.634 42.059 -0.112 0.000 1.271 191 L HN 0.763 nan 8.230 nan 0.000 0.443 192 A N 1.616 124.189 122.820 -0.412 0.000 2.515 192 A HA 0.855 5.175 4.320 0.000 0.000 0.298 192 A C -1.577 175.650 177.584 -0.595 0.000 1.059 192 A CA -0.377 51.435 52.037 -0.376 0.000 0.698 192 A CB 1.311 20.198 19.000 -0.190 0.000 1.289 192 A HN 0.462 nan 8.150 nan 0.000 0.404 193 F N 0.434 120.325 119.950 -0.099 0.000 2.540 193 F HA 0.626 5.153 4.527 -0.000 0.000 0.317 193 F C 0.224 175.902 175.800 -0.204 0.000 1.104 193 F CA -0.315 57.629 58.000 -0.094 0.000 0.913 193 F CB 2.449 41.211 39.000 -0.397 0.000 1.170 193 F HN 0.650 nan 8.300 nan 0.000 0.450 194 Q N 2.584 122.390 119.800 0.012 0.000 2.330 194 Q HA 0.352 4.692 4.340 0.000 0.000 0.269 194 Q C -1.932 174.166 176.000 0.163 0.000 1.022 194 Q CA -0.741 54.856 55.803 -0.343 0.000 0.796 194 Q CB 2.207 30.371 28.738 -0.958 0.000 1.271 194 Q HN 0.806 nan 8.270 nan 0.000 0.450 195 D N 2.429 122.938 120.400 0.181 0.000 2.278 195 D HA 0.164 4.804 4.640 0.000 0.000 0.245 195 D C -0.540 175.746 176.300 -0.023 0.000 1.052 195 D CA -0.200 53.828 54.000 0.047 0.000 0.834 195 D CB 1.346 41.966 40.800 -0.300 0.000 1.194 195 D HN 0.500 nan 8.370 nan 0.000 0.481 196 Q N 2.495 122.294 119.800 -0.001 0.000 2.165 196 Q HA 0.360 4.700 4.340 0.000 0.000 0.245 196 Q C 0.158 176.151 176.000 -0.012 0.000 0.841 196 Q CA -0.286 55.522 55.803 0.007 0.000 1.078 196 Q CB 1.433 30.194 28.738 0.039 0.000 1.169 196 Q HN 0.755 nan 8.270 nan 0.000 0.475 197 G N 0.010 108.779 108.800 -0.051 0.000 2.157 197 G HA2 -0.027 3.933 3.960 0.000 0.000 0.114 197 G HA3 -0.027 3.933 3.960 0.000 0.000 0.114 197 G C -0.031 174.838 174.900 -0.050 0.000 1.041 197 G CA -0.228 44.841 45.100 -0.052 0.000 0.714 197 G HN 0.416 nan 8.290 nan 0.000 0.492 198 A N -0.924 121.853 122.820 -0.071 0.000 2.242 198 A HA 0.798 5.118 4.320 0.000 0.000 0.304 198 A C 0.550 178.076 177.584 -0.097 0.000 1.100 198 A CA 0.044 52.050 52.037 -0.052 0.000 0.860 198 A CB 1.383 20.376 19.000 -0.010 0.000 1.168 198 A HN 1.606 nan 8.150 nan 0.000 0.503 199 c N 1.883 120.447 118.600 -0.060 0.000 2.386 199 c HA 0.772 5.342 4.570 0.000 0.000 0.318 199 c C -0.417 173.645 174.090 -0.047 0.000 1.128 199 c CA -0.409 55.876 56.329 -0.073 0.000 1.438 199 c CB -1.610 40.877 42.510 -0.039 0.000 1.987 199 c HN 0.840 nan 8.230 nan 0.000 0.426 200 M N 3.991 123.534 119.600 -0.095 0.000 2.644 200 M HA 0.719 5.199 4.480 0.000 0.000 0.273 200 M C -1.112 175.171 176.300 -0.028 0.000 1.253 200 M CA -0.201 55.080 55.300 -0.031 0.000 0.852 200 M CB 2.052 34.638 32.600 -0.023 0.000 1.708 200 M HN 0.263 nan 8.290 nan 0.000 0.471 201 S N 1.807 117.542 115.700 0.059 0.000 2.532 201 S HA 0.655 5.125 4.470 0.000 0.000 0.299 201 S C -1.262 173.417 174.600 0.133 0.000 1.105 201 S CA -0.706 57.548 58.200 0.091 0.000 1.018 201 S CB 1.742 64.983 63.200 0.068 0.000 1.021 201 S HN 0.697 nan 8.310 nan 0.000 0.483 202 L N 5.119 126.425 121.223 0.137 0.000 2.295 202 L HA 0.362 4.702 4.340 0.000 0.000 0.288 202 L C 0.644 177.552 176.870 0.063 0.000 1.079 202 L CA -0.015 54.856 54.840 0.051 0.000 0.830 202 L CB -0.279 41.687 42.059 -0.155 0.000 1.200 202 L HN 0.652 nan 8.230 nan 0.000 0.438 203 I N 1.853 122.480 120.570 0.095 0.000 2.333 203 I HA 0.031 4.201 4.170 0.000 0.000 0.246 203 I C 0.918 177.057 176.117 0.036 0.000 1.106 203 I CA 1.021 62.354 61.300 0.056 0.000 1.411 203 I CB -0.998 37.040 38.000 0.063 0.000 1.082 203 I HN 0.753 nan 8.210 nan 0.000 0.420 204 S N -0.680 115.066 115.700 0.077 0.000 2.565 204 S HA 0.674 5.144 4.470 0.000 0.000 0.269 204 S C -0.989 173.701 174.600 0.152 0.000 1.153 204 S CA -0.789 57.455 58.200 0.073 0.000 0.835 204 S CB 2.467 65.694 63.200 0.044 0.000 1.122 204 S HN -0.172 nan 8.310 nan 0.000 0.462 205 V N 1.376 121.403 119.914 0.188 0.000 2.638 205 V HA 0.720 4.840 4.120 0.000 0.000 0.306 205 V C -0.353 175.870 176.094 0.214 0.000 1.052 205 V CA -0.579 61.898 62.300 0.296 0.000 0.885 205 V CB 1.768 33.884 31.823 0.488 0.000 0.999 205 V HN 0.990 nan 8.190 nan 0.000 0.424 206 R N 3.034 123.665 120.500 0.220 0.000 2.483 206 R HA 0.785 5.125 4.340 0.000 0.000 0.303 206 R C -0.763 175.734 176.300 0.328 0.000 0.987 206 R CA -0.327 55.864 56.100 0.153 0.000 0.881 206 R CB 1.757 32.092 30.300 0.057 0.000 1.177 206 R HN 0.882 nan 8.270 nan 0.000 0.451 207 A N 4.866 127.864 122.820 0.296 0.000 2.305 207 A HA 0.728 5.048 4.320 0.000 0.000 0.322 207 A C -0.937 176.881 177.584 0.390 0.000 1.187 207 A CA -0.551 51.687 52.037 0.336 0.000 0.825 207 A CB 0.345 19.577 19.000 0.386 0.000 1.164 207 A HN 0.693 nan 8.150 nan 0.000 0.498 208 F N 0.255 120.303 119.950 0.164 0.000 2.711 208 F HA 0.798 5.325 4.527 0.000 0.000 0.313 208 F C -0.948 175.002 175.800 0.250 0.000 1.141 208 F CA -1.368 56.725 58.000 0.156 0.000 0.941 208 F CB 0.988 40.016 39.000 0.045 0.000 1.349 208 F HN 0.730 nan 8.300 nan 0.000 0.464 209 Y N -0.568 119.849 120.300 0.196 0.000 2.662 209 Y HA 0.837 5.387 4.550 0.000 0.000 0.335 209 Y C -1.169 174.844 175.900 0.190 0.000 1.066 209 Y CA -1.530 56.639 58.100 0.115 0.000 1.116 209 Y CB 1.444 39.937 38.460 0.054 0.000 1.308 209 Y HN 0.654 nan 8.280 nan 0.000 0.502 210 K N 0.000 120.547 120.400 0.246 0.000 2.780 210 K HA 0.000 4.320 4.320 0.000 0.000 0.191 210 K CA 0.000 56.337 56.287 0.083 0.000 0.838 210 K CB 0.000 32.511 32.500 0.018 0.000 1.064 210 K HN 0.000 nan 8.250 nan 0.000 0.543