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 1c2y_1_D DATA FIRST_RESID 1 DATA SEQUENCE MNELEGYVTK AQSFRFAIVV ARFNEFVTRR LMEGALDTFK KYSVNEDIDV DATA SEQUENCE VWVPGAYELG VTAQALGKSG KYHAIVCLGA VVKGDTSHYD AVVNSASSGV DATA SEQUENCE LSAGLNSGVP CVFGVLTCDN MDQAINRAGG KAGNKGAESA LTAIEMASLF DATA SEQUENCE EHHLK 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.311 176.300 0.018 0.000 1.140 1 M CA 0.000 55.308 55.300 0.013 0.000 0.988 1 M CB 0.000 32.606 32.600 0.010 0.000 1.302 2 N N 2.441 121.155 118.700 0.023 0.000 2.664 2 N HA 0.236 4.976 4.740 -0.000 0.000 0.268 2 N C -1.458 174.078 175.510 0.043 0.000 1.222 2 N CA -0.457 52.613 53.050 0.033 0.000 0.805 2 N CB 0.779 39.285 38.487 0.031 0.000 1.399 2 N HN 0.707 nan 8.380 nan 0.000 0.547 3 E N 2.595 122.819 120.200 0.040 0.000 2.168 3 E HA 0.060 4.410 4.350 -0.000 0.000 0.254 3 E C -0.080 176.563 176.600 0.071 0.000 1.228 3 E CA 0.108 56.529 56.400 0.035 0.000 0.956 3 E CB 0.632 30.338 29.700 0.010 0.000 1.031 3 E HN 0.484 nan 8.360 nan 0.000 0.441 4 L N 3.829 125.115 121.223 0.105 0.000 2.356 4 L HA 0.217 4.557 4.340 -0.000 0.000 0.282 4 L C 0.499 177.404 176.870 0.058 0.000 1.132 4 L CA 0.102 55.101 54.840 0.264 0.000 0.923 4 L CB -0.199 42.048 42.059 0.313 0.000 1.278 4 L HN 0.479 nan 8.230 nan 0.000 0.436 5 E N 1.349 121.445 120.200 -0.173 0.000 2.221 5 E HA 0.558 4.908 4.350 -0.000 0.000 0.268 5 E C 0.137 176.347 176.600 -0.651 0.000 0.933 5 E CA -0.663 55.545 56.400 -0.320 0.000 0.809 5 E CB 2.020 31.567 29.700 -0.255 0.000 1.190 5 E HN 0.516 nan 8.360 nan 0.000 0.406 6 G N 0.964 109.507 108.800 -0.428 0.000 2.653 6 G HA2 0.186 4.146 3.960 -0.000 0.000 0.265 6 G HA3 0.186 4.146 3.960 -0.000 0.000 0.265 6 G C -1.283 173.362 174.900 -0.424 0.000 1.237 6 G CA -0.097 44.776 45.100 -0.379 0.000 0.946 6 G HN 0.402 nan 8.290 nan 0.000 0.522 7 Y N -1.019 119.233 120.300 -0.080 0.000 2.350 7 Y HA 0.355 4.905 4.550 -0.000 0.000 0.338 7 Y C 0.767 176.677 175.900 0.018 0.000 0.961 7 Y CA -0.600 57.496 58.100 -0.007 0.000 1.100 7 Y CB 2.365 40.857 38.460 0.053 0.000 1.179 7 Y HN 0.228 nan 8.280 nan 0.000 0.454 8 V N 2.113 122.150 119.914 0.205 0.000 3.235 8 V HA -0.108 4.012 4.120 -0.000 0.000 0.259 8 V C 1.307 177.579 176.094 0.296 0.000 1.133 8 V CA 2.026 64.440 62.300 0.190 0.000 1.128 8 V CB -0.117 31.802 31.823 0.161 0.000 0.757 8 V HN 1.023 nan 8.190 nan 0.000 0.469 9 T N 0.388 115.099 114.554 0.262 0.000 2.896 9 T HA -0.110 4.240 4.350 -0.000 0.000 0.263 9 T C 1.312 176.117 174.700 0.176 0.000 1.050 9 T CA 1.054 63.269 62.100 0.192 0.000 1.140 9 T CB -0.238 68.709 68.868 0.132 0.000 0.877 9 T HN 0.687 nan 8.240 nan 0.000 0.457 10 K N 2.021 122.539 120.400 0.196 0.000 3.277 10 K HA 0.604 4.924 4.320 -0.000 0.000 0.280 10 K C 1.344 178.178 176.600 0.390 0.000 1.182 10 K CA -0.170 56.248 56.287 0.219 0.000 1.219 10 K CB -0.049 32.549 32.500 0.163 0.000 1.373 10 K HN 0.179 nan 8.250 nan 0.000 0.392 11 A N 2.071 125.099 122.820 0.346 0.000 1.822 11 A HA -0.253 4.067 4.320 -0.000 0.000 0.214 11 A C 2.033 179.904 177.584 0.478 0.000 1.245 11 A CA 1.417 53.724 52.037 0.449 0.000 0.608 11 A CB -0.705 18.532 19.000 0.395 0.000 0.896 11 A HN 0.743 nan 8.150 nan 0.000 0.457 12 Q N 1.170 121.151 119.800 0.302 0.000 2.269 12 Q HA -0.378 3.962 4.340 -0.000 0.000 0.221 12 Q C 1.742 177.813 176.000 0.118 0.000 1.064 12 Q CA 3.572 59.491 55.803 0.193 0.000 0.971 12 Q CB -2.137 26.671 28.738 0.116 0.000 1.087 12 Q HN 0.833 nan 8.270 nan 0.000 0.444 13 S N -0.299 115.423 115.700 0.037 0.000 2.442 13 S HA 0.033 4.503 4.470 -0.000 0.000 0.236 13 S C 0.720 175.133 174.600 -0.312 0.000 1.007 13 S CA 0.424 58.515 58.200 -0.180 0.000 0.965 13 S CB -0.456 62.529 63.200 -0.357 0.000 0.773 13 S HN 0.316 nan 8.310 nan 0.000 0.504 14 F N 1.662 121.495 119.950 -0.195 0.000 2.370 14 F HA 0.636 5.163 4.527 -0.000 0.000 0.319 14 F C 0.770 176.363 175.800 -0.346 0.000 1.129 14 F CA -1.173 56.541 58.000 -0.476 0.000 1.109 14 F CB 0.621 39.151 39.000 -0.782 0.000 1.262 14 F HN -0.050 nan 8.300 nan 0.000 0.534 15 R N 1.094 121.602 120.500 0.013 0.000 2.480 15 R HA 0.605 4.945 4.340 -0.000 0.000 0.306 15 R C -1.997 174.173 176.300 -0.216 0.000 0.958 15 R CA -0.268 55.803 56.100 -0.048 0.000 0.861 15 R CB 0.610 30.900 30.300 -0.018 0.000 1.171 15 R HN 0.476 nan 8.270 nan 0.000 0.445 16 F N 1.800 121.844 119.950 0.157 0.000 2.631 16 F HA 0.839 5.366 4.527 -0.000 0.000 0.328 16 F C -0.190 175.548 175.800 -0.103 0.000 1.067 16 F CA -0.932 57.075 58.000 0.013 0.000 0.969 16 F CB 2.438 41.228 39.000 -0.348 0.000 1.332 16 F HN 0.586 nan 8.300 nan 0.000 0.490 17 A N 1.438 124.215 122.820 -0.072 0.000 2.455 17 A HA 0.828 5.148 4.320 -0.000 0.000 0.300 17 A C -1.651 175.815 177.584 -0.196 0.000 1.040 17 A CA -0.473 51.337 52.037 -0.379 0.000 0.697 17 A CB 0.973 19.312 19.000 -1.100 0.000 1.265 17 A HN 0.532 nan 8.150 nan 0.000 0.407 18 I N 1.391 121.859 120.570 -0.170 0.000 2.460 18 I HA 0.555 4.725 4.170 -0.000 0.000 0.298 18 I C -0.411 175.579 176.117 -0.212 0.000 0.989 18 I CA -0.535 60.683 61.300 -0.136 0.000 1.173 18 I CB 2.114 40.049 38.000 -0.108 0.000 1.338 18 I HN 0.335 nan 8.210 nan 0.000 0.456 19 V N 6.106 125.899 119.914 -0.202 0.000 2.443 19 V HA 0.667 4.787 4.120 -0.000 0.000 0.293 19 V C -0.439 175.518 176.094 -0.228 0.000 1.021 19 V CA -0.823 61.355 62.300 -0.204 0.000 0.848 19 V CB 1.594 33.335 31.823 -0.137 0.000 0.998 19 V HN 0.518 nan 8.190 nan 0.000 0.424 20 V N 1.542 121.264 119.914 -0.319 0.000 2.735 20 V HA 1.019 5.139 4.120 -0.000 0.000 0.310 20 V C 0.193 176.258 176.094 -0.049 0.000 1.061 20 V CA -0.892 61.234 62.300 -0.290 0.000 0.913 20 V CB 1.720 33.195 31.823 -0.580 0.000 1.005 20 V HN 1.078 nan 8.190 nan 0.000 0.428 21 A N 3.321 126.184 122.820 0.071 0.000 2.331 21 A HA 0.610 4.930 4.320 -0.000 0.000 0.283 21 A C 1.024 178.835 177.584 0.378 0.000 1.142 21 A CA -0.454 51.713 52.037 0.218 0.000 0.812 21 A CB 0.733 19.826 19.000 0.156 0.000 1.074 21 A HN 1.038 nan 8.150 nan 0.000 0.497 22 R N 1.709 122.462 120.500 0.422 0.000 2.148 22 R HA -0.030 4.310 4.340 -0.000 0.000 0.223 22 R C -0.020 176.429 176.300 0.248 0.000 1.088 22 R CA 0.305 56.606 56.100 0.335 0.000 0.985 22 R CB -0.153 30.219 30.300 0.121 0.000 0.880 22 R HN 0.670 nan 8.270 nan 0.000 0.451 23 F N 2.789 122.814 119.950 0.125 0.000 2.623 23 F HA -0.085 4.442 4.527 -0.000 0.000 0.383 23 F C 0.485 176.348 175.800 0.104 0.000 1.077 23 F CA 0.813 58.868 58.000 0.093 0.000 1.268 23 F CB 0.293 39.342 39.000 0.083 0.000 1.053 23 F HN 0.259 nan 8.300 nan 0.000 0.571 24 N N 2.836 121.606 118.700 0.116 0.000 2.747 24 N HA -0.274 4.466 4.740 -0.000 0.000 0.249 24 N C 1.436 177.068 175.510 0.204 0.000 1.107 24 N CA 1.193 54.365 53.050 0.204 0.000 0.707 24 N CB -1.235 37.465 38.487 0.356 0.000 1.054 24 N HN 0.915 nan 8.380 nan 0.000 0.555 25 E N -0.328 119.963 120.200 0.150 0.000 2.136 25 E HA -0.254 4.096 4.350 -0.000 0.000 0.202 25 E C 1.616 178.311 176.600 0.158 0.000 1.019 25 E CA 1.630 58.126 56.400 0.159 0.000 0.819 25 E CB -0.237 29.507 29.700 0.073 0.000 0.739 25 E HN 0.498 nan 8.360 nan 0.000 0.458 26 F N 0.156 120.129 119.950 0.038 0.000 2.184 26 F HA -0.270 4.257 4.527 -0.000 0.000 0.301 26 F C 1.786 177.615 175.800 0.047 0.000 1.076 26 F CA 1.632 59.651 58.000 0.032 0.000 1.295 26 F CB 0.066 39.075 39.000 0.015 0.000 1.026 26 F HN -0.044 nan 8.300 nan 0.000 0.494 27 V N -1.032 119.017 119.914 0.226 0.000 2.627 27 V HA -0.155 3.965 4.120 -0.000 0.000 0.239 27 V C 2.370 178.507 176.094 0.072 0.000 1.077 27 V CA 1.483 63.869 62.300 0.144 0.000 1.103 27 V CB -0.850 31.088 31.823 0.191 0.000 0.802 27 V HN 0.430 nan 8.190 nan 0.000 0.482 28 T N -0.201 114.420 114.554 0.112 0.000 2.665 28 T HA -0.351 3.999 4.350 -0.000 0.000 0.268 28 T C 1.923 176.669 174.700 0.077 0.000 1.035 28 T CA 2.021 64.176 62.100 0.091 0.000 1.151 28 T CB -0.395 68.567 68.868 0.156 0.000 0.862 28 T HN 0.249 nan 8.240 nan 0.000 0.438 29 R N 1.100 121.681 120.500 0.136 0.000 2.115 29 R HA -0.091 4.249 4.340 -0.000 0.000 0.239 29 R C 2.885 179.201 176.300 0.028 0.000 1.133 29 R CA 1.608 57.795 56.100 0.144 0.000 0.935 29 R CB -0.229 30.127 30.300 0.093 0.000 0.853 29 R HN 0.264 nan 8.270 nan 0.000 0.433 30 R N 0.102 120.582 120.500 -0.033 0.000 2.094 30 R HA -0.173 4.167 4.340 -0.000 0.000 0.239 30 R C 2.219 178.493 176.300 -0.044 0.000 1.137 30 R CA 1.355 57.421 56.100 -0.057 0.000 0.943 30 R CB -1.297 28.954 30.300 -0.082 0.000 0.850 30 R HN 0.228 nan 8.270 nan 0.000 0.433 31 L N 1.274 122.474 121.223 -0.038 0.000 1.997 31 L HA -0.224 4.116 4.340 -0.000 0.000 0.216 31 L C 2.547 179.367 176.870 -0.082 0.000 1.074 31 L CA 1.885 56.691 54.840 -0.057 0.000 0.763 31 L CB -0.734 41.295 42.059 -0.050 0.000 0.890 31 L HN 0.247 nan 8.230 nan 0.000 0.434 32 M N -0.758 118.792 119.600 -0.084 0.000 2.059 32 M HA -0.257 4.223 4.480 -0.000 0.000 0.259 32 M C 2.103 178.363 176.300 -0.068 0.000 1.072 32 M CA 2.028 57.261 55.300 -0.111 0.000 1.117 32 M CB -0.591 31.904 32.600 -0.175 0.000 1.320 32 M HN 0.370 nan 8.290 nan 0.000 0.408 33 E N -0.165 120.013 120.200 -0.037 0.000 2.147 33 E HA -0.205 4.145 4.350 -0.000 0.000 0.199 33 E C 1.909 178.488 176.600 -0.035 0.000 1.005 33 E CA 1.361 57.751 56.400 -0.017 0.000 0.810 33 E CB -0.549 29.144 29.700 -0.011 0.000 0.736 33 E HN 0.777 nan 8.360 nan 0.000 0.460 34 G N 1.171 109.935 108.800 -0.060 0.000 2.433 34 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.216 34 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.216 34 G C 1.717 176.536 174.900 -0.135 0.000 1.186 34 G CA 1.009 46.058 45.100 -0.084 0.000 0.779 34 G HN 0.374 nan 8.290 nan 0.000 0.543 35 A N 0.377 123.094 122.820 -0.171 0.000 1.873 35 A HA -0.037 4.283 4.320 -0.000 0.000 0.218 35 A C 2.405 179.828 177.584 -0.269 0.000 1.193 35 A CA 1.803 53.656 52.037 -0.307 0.000 0.629 35 A CB -0.634 18.227 19.000 -0.232 0.000 0.826 35 A HN 0.321 nan 8.150 nan 0.000 0.447 36 L N 0.538 121.758 121.223 -0.005 0.000 1.956 36 L HA -0.249 4.091 4.340 -0.000 0.000 0.216 36 L C 2.367 179.309 176.870 0.120 0.000 1.073 36 L CA 2.591 57.535 54.840 0.174 0.000 0.762 36 L CB -0.899 41.219 42.059 0.098 0.000 0.889 36 L HN 0.619 nan 8.230 nan 0.000 0.433 37 D N -1.429 118.991 120.400 0.034 0.000 2.160 37 D HA -0.257 4.383 4.640 -0.000 0.000 0.189 37 D C 1.812 178.131 176.300 0.031 0.000 1.003 37 D CA 2.303 56.324 54.000 0.034 0.000 0.846 37 D CB 0.079 40.882 40.800 0.004 0.000 0.949 37 D HN 0.377 nan 8.370 nan 0.000 0.446 38 T N 0.138 114.647 114.554 -0.074 0.000 2.685 38 T HA -0.196 4.154 4.350 -0.000 0.000 0.268 38 T C 1.767 176.454 174.700 -0.021 0.000 1.034 38 T CA 1.308 63.345 62.100 -0.104 0.000 1.149 38 T CB -0.521 68.140 68.868 -0.346 0.000 0.860 38 T HN 0.137 nan 8.240 nan 0.000 0.449 39 F N 1.792 121.733 119.950 -0.015 0.000 2.043 39 F HA -0.111 4.416 4.527 -0.000 0.000 0.297 39 F C 2.390 178.255 175.800 0.108 0.000 1.121 39 F CA 1.128 59.132 58.000 0.006 0.000 1.199 39 F CB -0.567 38.420 39.000 -0.022 0.000 0.968 39 F HN -0.018 nan 8.300 nan 0.000 0.478 40 K N 0.532 121.113 120.400 0.302 0.000 2.032 40 K HA -0.226 4.094 4.320 -0.000 0.000 0.209 40 K C 2.014 178.710 176.600 0.160 0.000 1.048 40 K CA 1.420 57.825 56.287 0.196 0.000 0.927 40 K CB -0.882 31.701 32.500 0.138 0.000 0.712 40 K HN 0.224 nan 8.250 nan 0.000 0.441 41 K N -0.108 120.384 120.400 0.154 0.000 2.173 41 K HA -0.176 4.144 4.320 -0.000 0.000 0.207 41 K C 0.694 177.308 176.600 0.024 0.000 1.046 41 K CA 1.325 57.671 56.287 0.098 0.000 0.929 41 K CB -0.094 32.495 32.500 0.150 0.000 0.720 41 K HN 0.078 nan 8.250 nan 0.000 0.453 42 Y N 1.214 121.544 120.300 0.051 0.000 2.882 42 Y HA 0.073 4.623 4.550 -0.000 0.000 0.361 42 Y C 0.625 176.591 175.900 0.110 0.000 1.058 42 Y CA 0.115 58.255 58.100 0.066 0.000 1.575 42 Y CB -0.349 38.139 38.460 0.046 0.000 1.383 42 Y HN 0.211 nan 8.280 nan 0.000 0.515 43 S N -2.746 113.029 115.700 0.124 0.000 2.967 43 S HA -0.262 4.208 4.470 -0.000 0.000 0.297 43 S C 0.341 175.042 174.600 0.168 0.000 1.312 43 S CA 0.685 58.954 58.200 0.115 0.000 1.163 43 S CB -2.286 60.956 63.200 0.071 0.000 1.377 43 S HN 0.266 nan 8.310 nan 0.000 0.724 44 V N 2.095 122.158 119.914 0.249 0.000 2.715 44 V HA 0.528 4.648 4.120 -0.000 0.000 0.299 44 V C 0.212 176.418 176.094 0.187 0.000 1.054 44 V CA 0.232 62.693 62.300 0.268 0.000 1.077 44 V CB 1.320 33.386 31.823 0.405 0.000 0.972 44 V HN 0.621 nan 8.190 nan 0.000 0.484 45 N N 4.505 123.291 118.700 0.144 0.000 2.572 45 N HA 0.370 5.110 4.740 -0.000 0.000 0.287 45 N C -0.744 174.805 175.510 0.066 0.000 1.136 45 N CA -0.285 52.822 53.050 0.096 0.000 0.900 45 N CB 1.784 40.316 38.487 0.076 0.000 1.484 45 N HN 0.818 nan 8.380 nan 0.000 0.526 46 E N 1.398 121.633 120.200 0.058 0.000 3.042 46 E HA 0.067 4.417 4.350 -0.000 0.000 0.144 46 E C -1.247 175.378 176.600 0.041 0.000 0.893 46 E CA -0.144 56.279 56.400 0.039 0.000 1.422 46 E CB 0.084 29.803 29.700 0.032 0.000 0.997 46 E HN 0.521 nan 8.360 nan 0.000 0.420 47 D N 1.835 122.261 120.400 0.044 0.000 2.706 47 D HA -0.200 4.440 4.640 -0.000 0.000 0.230 47 D C 0.281 176.603 176.300 0.035 0.000 1.184 47 D CA 0.910 54.935 54.000 0.042 0.000 0.628 47 D CB -0.756 40.068 40.800 0.041 0.000 1.019 47 D HN 0.496 nan 8.370 nan 0.000 0.415 48 I N -1.799 118.776 120.570 0.007 0.000 3.384 48 I HA -0.217 3.953 4.170 -0.000 0.000 0.354 48 I C -0.009 176.109 176.117 0.002 0.000 1.101 48 I CA 0.602 61.889 61.300 -0.022 0.000 1.738 48 I CB -0.252 37.633 38.000 -0.192 0.000 1.174 48 I HN 0.042 nan 8.210 nan 0.000 0.442 49 D N 6.196 126.610 120.400 0.024 0.000 2.351 49 D HA 0.479 5.119 4.640 -0.000 0.000 0.251 49 D C 0.244 176.487 176.300 -0.094 0.000 1.137 49 D CA -0.231 53.769 54.000 0.001 0.000 0.879 49 D CB 1.433 42.266 40.800 0.055 0.000 1.181 49 D HN 0.662 nan 8.370 nan 0.000 0.448 50 V N 0.118 119.981 119.914 -0.085 0.000 2.378 50 V HA 0.585 4.705 4.120 -0.000 0.000 0.288 50 V C -0.393 175.586 176.094 -0.191 0.000 1.016 50 V CA -0.882 61.306 62.300 -0.186 0.000 0.840 50 V CB 1.473 33.166 31.823 -0.217 0.000 0.994 50 V HN 0.237 nan 8.190 nan 0.000 0.431 51 V N 5.095 124.874 119.914 -0.225 0.000 2.370 51 V HA 0.437 4.557 4.120 -0.000 0.000 0.283 51 V C -0.578 175.427 176.094 -0.147 0.000 1.023 51 V CA -0.433 61.799 62.300 -0.113 0.000 0.857 51 V CB 1.322 33.101 31.823 -0.073 0.000 0.985 51 V HN 0.971 nan 8.190 nan 0.000 0.443 52 W N 4.531 125.834 121.300 0.005 0.000 2.338 52 W HA 0.634 5.294 4.660 -0.000 0.000 0.307 52 W C -0.059 176.473 176.519 0.020 0.000 1.167 52 W CA -0.593 56.760 57.345 0.013 0.000 1.208 52 W CB 1.748 31.217 29.460 0.016 0.000 1.228 52 W HN 0.546 nan 8.180 nan 0.000 0.499 53 V N 2.613 122.711 119.914 0.308 0.000 2.823 53 V HA 0.540 4.660 4.120 -0.000 0.000 0.312 53 V C -1.757 174.478 176.094 0.235 0.000 1.072 53 V CA -2.473 59.951 62.300 0.207 0.000 0.937 53 V CB 2.093 33.994 31.823 0.130 0.000 1.013 53 V HN 0.401 nan 8.190 nan 0.000 0.430 54 P HA 0.066 nan 4.420 nan 0.000 0.215 54 P C 0.680 178.121 177.300 0.234 0.000 1.157 54 P CA 1.848 65.059 63.100 0.185 0.000 0.868 54 P CB 0.254 32.034 31.700 0.135 0.000 0.788 55 G N -2.155 106.764 108.800 0.198 0.000 2.574 55 G HA2 0.478 4.438 3.960 -0.000 0.000 0.299 55 G HA3 0.478 4.438 3.960 -0.000 0.000 0.299 55 G C 0.862 175.839 174.900 0.128 0.000 1.298 55 G CA 0.055 45.264 45.100 0.182 0.000 0.952 55 G HN 0.107 nan 8.290 nan 0.000 0.477 56 A N 0.045 122.903 122.820 0.063 0.000 1.986 56 A HA -0.137 4.183 4.320 -0.000 0.000 0.220 56 A C 1.899 179.514 177.584 0.053 0.000 1.171 56 A CA 2.028 54.076 52.037 0.019 0.000 0.640 56 A CB -0.801 18.171 19.000 -0.046 0.000 0.811 56 A HN 0.824 nan 8.150 nan 0.000 0.451 57 Y N 0.696 120.980 120.300 -0.026 0.000 2.151 57 Y HA -0.272 4.278 4.550 -0.000 0.000 0.284 57 Y C 2.311 178.213 175.900 0.004 0.000 1.166 57 Y CA 2.355 60.449 58.100 -0.011 0.000 1.163 57 Y CB -0.143 38.315 38.460 -0.002 0.000 0.974 57 Y HN 0.383 nan 8.280 nan 0.000 0.511 58 E N 0.254 120.586 120.200 0.220 0.000 2.118 58 E HA -0.222 4.128 4.350 -0.000 0.000 0.195 58 E C 2.245 178.877 176.600 0.054 0.000 0.992 58 E CA 1.325 57.810 56.400 0.143 0.000 0.804 58 E CB -0.634 29.146 29.700 0.133 0.000 0.741 58 E HN 0.513 nan 8.360 nan 0.000 0.458 59 L N 0.096 121.331 121.223 0.019 0.000 2.030 59 L HA -0.324 4.016 4.340 -0.000 0.000 0.222 59 L C 2.324 179.180 176.870 -0.024 0.000 1.082 59 L CA 1.720 56.548 54.840 -0.020 0.000 0.785 59 L CB -1.478 40.549 42.059 -0.054 0.000 0.895 59 L HN 0.329 nan 8.230 nan 0.000 0.439 60 G N 0.492 109.265 108.800 -0.045 0.000 2.812 60 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.218 60 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.218 60 G C 1.565 176.456 174.900 -0.015 0.000 1.287 60 G CA 2.385 47.458 45.100 -0.046 0.000 0.796 60 G HN 0.378 nan 8.290 nan 0.000 0.649 61 V N -1.258 118.656 119.914 0.001 0.000 2.332 61 V HA -0.171 3.949 4.120 -0.000 0.000 0.248 61 V C 2.710 178.817 176.094 0.022 0.000 1.055 61 V CA 2.940 65.252 62.300 0.019 0.000 1.038 61 V CB -1.600 30.246 31.823 0.038 0.000 0.651 61 V HN 0.369 nan 8.190 nan 0.000 0.450 62 T N 1.237 115.804 114.554 0.021 0.000 2.635 62 T HA -0.167 4.183 4.350 -0.000 0.000 0.267 62 T C 2.206 176.906 174.700 0.001 0.000 1.040 62 T CA 2.450 64.559 62.100 0.016 0.000 1.156 62 T CB -0.761 68.115 68.868 0.014 0.000 0.863 62 T HN 0.822 nan 8.240 nan 0.000 0.430 63 A N 1.356 124.170 122.820 -0.010 0.000 1.858 63 A HA -0.213 4.107 4.320 -0.000 0.000 0.216 63 A C 2.279 179.869 177.584 0.010 0.000 1.190 63 A CA 2.328 54.356 52.037 -0.015 0.000 0.617 63 A CB -1.102 17.889 19.000 -0.016 0.000 0.827 63 A HN 0.535 nan 8.150 nan 0.000 0.443 64 Q N -0.022 119.787 119.800 0.015 0.000 2.084 64 Q HA -0.270 4.070 4.340 -0.000 0.000 0.215 64 Q C 1.969 177.991 176.000 0.037 0.000 1.020 64 Q CA 3.292 59.110 55.803 0.025 0.000 0.887 64 Q CB -0.702 28.048 28.738 0.021 0.000 0.975 64 Q HN 0.616 nan 8.270 nan 0.000 0.413 65 A N 0.344 123.186 122.820 0.037 0.000 1.829 65 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 65 A C 2.189 179.817 177.584 0.073 0.000 1.207 65 A CA 1.848 53.914 52.037 0.049 0.000 0.622 65 A CB -1.231 17.797 19.000 0.046 0.000 0.846 65 A HN 0.519 nan 8.150 nan 0.000 0.447 66 L N -0.608 120.661 121.223 0.075 0.000 2.064 66 L HA -0.282 4.058 4.340 -0.000 0.000 0.216 66 L C 2.769 179.756 176.870 0.194 0.000 1.077 66 L CA 1.517 56.441 54.840 0.140 0.000 0.766 66 L CB -1.243 40.797 42.059 -0.030 0.000 0.890 66 L HN 0.587 nan 8.230 nan 0.000 0.435 67 G N -0.122 108.744 108.800 0.110 0.000 2.433 67 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.216 67 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.216 67 G C 1.655 176.612 174.900 0.095 0.000 1.186 67 G CA 0.517 45.684 45.100 0.110 0.000 0.779 67 G HN 0.306 nan 8.290 nan 0.000 0.543 68 K N 0.944 121.387 120.400 0.072 0.000 2.280 68 K HA -0.062 4.258 4.320 -0.000 0.000 0.202 68 K C 2.741 179.366 176.600 0.041 0.000 1.047 68 K CA 1.112 57.429 56.287 0.051 0.000 0.942 68 K CB -0.058 32.467 32.500 0.041 0.000 0.739 68 K HN 0.461 nan 8.250 nan 0.000 0.457 69 S N -0.104 115.632 115.700 0.059 0.000 2.547 69 S HA -0.044 4.426 4.470 -0.000 0.000 0.235 69 S C 1.588 176.168 174.600 -0.034 0.000 0.980 69 S CA 0.766 58.981 58.200 0.025 0.000 0.941 69 S CB -0.413 62.823 63.200 0.060 0.000 0.763 69 S HN 0.443 nan 8.310 nan 0.000 0.532 70 G N 1.713 110.502 108.800 -0.018 0.000 2.200 70 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.268 70 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.268 70 G C 0.865 175.651 174.900 -0.190 0.000 0.986 70 G CA 1.046 46.105 45.100 -0.069 0.000 0.677 70 G HN 0.636 nan 8.290 nan 0.000 0.532 71 K N -1.306 118.916 120.400 -0.297 0.000 2.167 71 K HA 0.127 4.447 4.320 -0.000 0.000 0.203 71 K C 0.623 176.744 176.600 -0.799 0.000 1.052 71 K CA 0.904 56.827 56.287 -0.607 0.000 0.956 71 K CB 0.125 32.112 32.500 -0.855 0.000 0.735 71 K HN 0.551 nan 8.250 nan 0.000 0.451 72 Y N -0.840 119.349 120.300 -0.185 0.000 2.528 72 Y HA 0.213 4.763 4.550 -0.000 0.000 0.335 72 Y C 1.103 176.838 175.900 -0.275 0.000 1.093 72 Y CA -0.890 57.079 58.100 -0.217 0.000 1.134 72 Y CB 0.892 39.312 38.460 -0.067 0.000 1.253 72 Y HN -0.069 nan 8.280 nan 0.000 0.478 73 H N 0.176 119.286 119.070 0.067 0.000 2.547 73 H HA 0.600 5.156 4.556 -0.000 0.000 0.272 73 H C -0.170 175.221 175.328 0.103 0.000 0.971 73 H CA 0.608 56.701 56.048 0.075 0.000 1.245 73 H CB 0.608 30.407 29.762 0.062 0.000 1.440 73 H HN 0.605 nan 8.280 nan 0.000 0.540 74 A N 1.312 124.309 122.820 0.295 0.000 2.577 74 A HA 0.511 4.831 4.320 -0.000 0.000 0.297 74 A C -1.462 176.301 177.584 0.298 0.000 1.060 74 A CA -0.836 51.375 52.037 0.289 0.000 0.697 74 A CB 1.251 20.470 19.000 0.366 0.000 1.281 74 A HN 0.189 nan 8.150 nan 0.000 0.402 75 I N 0.258 120.907 120.570 0.130 0.000 2.509 75 I HA 0.803 4.973 4.170 -0.000 0.000 0.293 75 I C -0.721 175.405 176.117 0.016 0.000 1.020 75 I CA -1.156 60.163 61.300 0.031 0.000 1.088 75 I CB 0.866 38.831 38.000 -0.057 0.000 1.267 75 I HN 0.497 nan 8.210 nan 0.000 0.430 76 V N 6.015 125.927 119.914 -0.003 0.000 2.417 76 V HA 0.558 4.678 4.120 -0.000 0.000 0.291 76 V C -0.318 175.722 176.094 -0.090 0.000 1.024 76 V CA -0.149 62.127 62.300 -0.039 0.000 0.861 76 V CB 1.317 33.124 31.823 -0.027 0.000 0.985 76 V HN 0.998 nan 8.190 nan 0.000 0.436 77 C N 7.571 126.802 119.300 -0.115 0.000 2.322 77 C HA 0.765 5.225 4.460 -0.000 0.000 0.324 77 C C -0.403 174.460 174.990 -0.213 0.000 1.284 77 C CA -1.079 57.846 59.018 -0.154 0.000 1.606 77 C CB 0.140 27.796 27.740 -0.140 0.000 2.251 77 C HN 0.693 nan 8.230 nan 0.000 0.502 78 L N 2.966 124.069 121.223 -0.200 0.000 2.346 78 L HA 0.984 5.324 4.340 -0.000 0.000 0.274 78 L C 0.555 177.326 176.870 -0.165 0.000 1.007 78 L CA 0.500 55.221 54.840 -0.199 0.000 0.818 78 L CB 1.631 43.586 42.059 -0.173 0.000 1.284 78 L HN 1.075 nan 8.230 nan 0.000 0.424 79 G N 0.930 109.637 108.800 -0.156 0.000 2.451 79 G HA2 0.752 4.712 3.960 -0.000 0.000 0.292 79 G HA3 0.752 4.712 3.960 -0.000 0.000 0.292 79 G C -2.284 172.578 174.900 -0.063 0.000 1.427 79 G CA 0.004 45.056 45.100 -0.079 0.000 0.792 79 G HN 0.766 nan 8.290 nan 0.000 0.498 80 A N -0.807 122.023 122.820 0.016 0.000 2.456 80 A HA 0.765 5.085 4.320 -0.000 0.000 0.288 80 A C -1.269 176.360 177.584 0.074 0.000 1.042 80 A CA -0.256 51.810 52.037 0.049 0.000 0.738 80 A CB 1.838 20.897 19.000 0.099 0.000 1.266 80 A HN 2.143 nan 8.150 nan 0.000 0.407 81 V N 5.044 124.990 119.914 0.053 0.000 2.357 81 V HA 0.619 4.739 4.120 -0.000 0.000 0.281 81 V C -0.329 175.904 176.094 0.231 0.000 1.015 81 V CA -0.390 61.942 62.300 0.053 0.000 0.827 81 V CB 1.179 32.953 31.823 -0.082 0.000 1.018 81 V HN 1.426 nan 8.190 nan 0.000 0.432 82 V N 3.791 123.854 119.914 0.248 0.000 2.583 82 V HA 0.508 4.628 4.120 -0.000 0.000 0.287 82 V C 0.529 176.772 176.094 0.248 0.000 1.051 82 V CA -0.729 61.718 62.300 0.245 0.000 1.010 82 V CB 1.113 33.030 31.823 0.156 0.000 0.988 82 V HN 0.968 nan 8.190 nan 0.000 0.478 83 K N 3.771 124.157 120.400 -0.023 0.000 2.021 83 K HA 0.242 4.562 4.320 -0.000 0.000 0.238 83 K C 1.299 177.794 176.600 -0.173 0.000 1.149 83 K CA 0.626 56.590 56.287 -0.539 0.000 1.105 83 K CB -0.249 31.601 32.500 -1.083 0.000 1.246 83 K HN 1.024 nan 8.250 nan 0.000 0.307 84 G N 3.233 112.030 108.800 -0.006 0.000 2.454 84 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.214 84 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.214 84 G C 0.515 175.409 174.900 -0.010 0.000 1.217 84 G CA 0.940 46.051 45.100 0.018 0.000 0.799 84 G HN 0.635 nan 8.290 nan 0.000 0.538 85 D N -1.380 119.027 120.400 0.012 0.000 2.736 85 D HA 0.077 4.717 4.640 -0.000 0.000 0.146 85 D C 1.137 177.454 176.300 0.028 0.000 1.409 85 D CA 0.679 54.685 54.000 0.010 0.000 1.559 85 D CB -0.456 40.358 40.800 0.023 0.000 1.683 85 D HN 0.350 nan 8.370 nan 0.000 0.196 86 T N -0.075 114.524 114.554 0.074 0.000 2.698 86 T HA 0.084 4.434 4.350 -0.000 0.000 0.295 86 T C 1.463 176.256 174.700 0.154 0.000 1.007 86 T CA 0.332 62.494 62.100 0.104 0.000 0.980 86 T CB 1.000 69.943 68.868 0.125 0.000 1.036 86 T HN 0.146 nan 8.240 nan 0.000 0.526 87 S N -0.796 114.984 115.700 0.134 0.000 2.500 87 S HA -0.220 4.250 4.470 -0.000 0.000 0.239 87 S C 1.805 176.504 174.600 0.165 0.000 0.989 87 S CA 0.918 59.204 58.200 0.144 0.000 0.951 87 S CB -1.110 62.139 63.200 0.082 0.000 0.759 87 S HN 0.812 nan 8.310 nan 0.000 0.523 88 H N 0.583 119.712 119.070 0.099 0.000 2.362 88 H HA -0.224 4.332 4.556 -0.000 0.000 0.294 88 H C 1.722 177.106 175.328 0.093 0.000 1.113 88 H CA 2.237 58.331 56.048 0.076 0.000 1.253 88 H CB -0.765 29.034 29.762 0.062 0.000 1.363 88 H HN 0.708 nan 8.280 nan 0.000 0.494 89 Y N 2.119 122.511 120.300 0.152 0.000 2.014 89 Y HA -0.324 4.226 4.550 -0.000 0.000 0.272 89 Y C 2.377 178.309 175.900 0.054 0.000 1.164 89 Y CA 2.372 60.523 58.100 0.085 0.000 1.114 89 Y CB -0.669 37.828 38.460 0.061 0.000 0.961 89 Y HN 0.218 nan 8.280 nan 0.000 0.489 90 D N 0.517 120.972 120.400 0.092 0.000 2.137 90 D HA -0.337 4.303 4.640 -0.000 0.000 0.189 90 D C 2.332 178.581 176.300 -0.086 0.000 0.998 90 D CA 1.877 55.853 54.000 -0.041 0.000 0.839 90 D CB -0.991 39.852 40.800 0.071 0.000 0.962 90 D HN 0.537 nan 8.370 nan 0.000 0.446 91 A N 1.196 123.986 122.820 -0.049 0.000 1.882 91 A HA -0.276 4.044 4.320 -0.000 0.000 0.220 91 A C 2.687 180.258 177.584 -0.022 0.000 1.253 91 A CA 2.879 54.879 52.037 -0.063 0.000 0.664 91 A CB -1.190 17.702 19.000 -0.180 0.000 0.838 91 A HN 0.176 nan 8.150 nan 0.000 0.460 92 V N -0.529 119.378 119.914 -0.013 0.000 2.220 92 V HA -0.296 3.824 4.120 -0.000 0.000 0.246 92 V C 2.558 178.617 176.094 -0.058 0.000 1.049 92 V CA 2.169 64.496 62.300 0.045 0.000 1.003 92 V CB -1.189 30.647 31.823 0.022 0.000 0.634 92 V HN 0.409 nan 8.190 nan 0.000 0.444 93 V N 0.933 120.741 119.914 -0.177 0.000 2.277 93 V HA -0.360 3.760 4.120 -0.000 0.000 0.253 93 V C 2.339 178.372 176.094 -0.102 0.000 1.067 93 V CA 2.520 64.701 62.300 -0.198 0.000 1.047 93 V CB -0.999 30.569 31.823 -0.425 0.000 0.649 93 V HN 0.606 nan 8.190 nan 0.000 0.447 94 N N 0.169 118.804 118.700 -0.109 0.000 2.028 94 N HA -0.129 4.611 4.740 -0.000 0.000 0.194 94 N C 2.099 177.549 175.510 -0.099 0.000 1.050 94 N CA 1.877 54.872 53.050 -0.091 0.000 0.848 94 N CB -0.686 37.757 38.487 -0.074 0.000 1.038 94 N HN 0.442 nan 8.380 nan 0.000 0.423 95 S N 1.417 117.040 115.700 -0.128 0.000 2.372 95 S HA -0.187 4.283 4.470 -0.000 0.000 0.227 95 S C 2.142 176.591 174.600 -0.250 0.000 1.044 95 S CA 1.456 59.493 58.200 -0.271 0.000 1.050 95 S CB -0.536 62.344 63.200 -0.534 0.000 0.901 95 S HN 0.541 nan 8.310 nan 0.000 0.447 96 A N 1.252 123.982 122.820 -0.149 0.000 1.849 96 A HA -0.177 4.143 4.320 -0.000 0.000 0.217 96 A C 2.333 179.981 177.584 0.106 0.000 1.202 96 A CA 2.322 54.333 52.037 -0.043 0.000 0.629 96 A CB -1.521 17.482 19.000 0.006 0.000 0.834 96 A HN 0.489 nan 8.150 nan 0.000 0.447 97 S N -0.752 115.066 115.700 0.197 0.000 2.369 97 S HA -0.233 4.237 4.470 -0.000 0.000 0.225 97 S C 2.379 176.969 174.600 -0.016 0.000 1.043 97 S CA 2.426 60.700 58.200 0.123 0.000 1.074 97 S CB -0.726 62.353 63.200 -0.202 0.000 0.962 97 S HN 0.749 nan 8.310 nan 0.000 0.433 98 S N 0.337 115.995 115.700 -0.070 0.000 2.372 98 S HA -0.098 4.372 4.470 -0.000 0.000 0.227 98 S C 2.022 176.587 174.600 -0.058 0.000 1.044 98 S CA 2.083 60.236 58.200 -0.078 0.000 1.050 98 S CB -1.449 61.696 63.200 -0.092 0.000 0.901 98 S HN 0.755 nan 8.310 nan 0.000 0.447 99 G N 0.964 109.717 108.800 -0.077 0.000 2.514 99 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.217 99 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.217 99 G C 1.536 176.426 174.900 -0.016 0.000 1.198 99 G CA 1.343 46.399 45.100 -0.072 0.000 0.780 99 G HN 0.501 nan 8.290 nan 0.000 0.565 100 V N 0.666 120.601 119.914 0.034 0.000 2.380 100 V HA -0.181 3.939 4.120 -0.000 0.000 0.251 100 V C 2.708 178.833 176.094 0.051 0.000 1.063 100 V CA 1.761 64.105 62.300 0.073 0.000 1.055 100 V CB -0.574 31.375 31.823 0.210 0.000 0.657 100 V HN 0.334 nan 8.190 nan 0.000 0.455 101 L N 0.218 121.455 121.223 0.024 0.000 1.948 101 L HA -0.147 4.193 4.340 -0.000 0.000 0.212 101 L C 2.638 179.510 176.870 0.003 0.000 1.074 101 L CA 2.412 57.249 54.840 -0.005 0.000 0.753 101 L CB -1.023 41.009 42.059 -0.044 0.000 0.888 101 L HN 0.300 nan 8.230 nan 0.000 0.432 102 S N -0.008 115.688 115.700 -0.008 0.000 2.381 102 S HA -0.341 4.129 4.470 -0.000 0.000 0.230 102 S C 2.043 176.650 174.600 0.012 0.000 1.052 102 S CA 1.596 59.794 58.200 -0.003 0.000 1.068 102 S CB -0.994 62.197 63.200 -0.014 0.000 0.918 102 S HN 0.705 nan 8.310 nan 0.000 0.448 103 A N 1.646 124.473 122.820 0.012 0.000 1.849 103 A HA -0.060 4.260 4.320 -0.000 0.000 0.217 103 A C 2.441 180.047 177.584 0.037 0.000 1.202 103 A CA 2.144 54.194 52.037 0.022 0.000 0.629 103 A CB -1.752 17.259 19.000 0.018 0.000 0.834 103 A HN 0.557 nan 8.150 nan 0.000 0.447 104 G N -0.339 108.484 108.800 0.039 0.000 2.513 104 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.219 104 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.219 104 G C 1.431 176.373 174.900 0.070 0.000 1.160 104 G CA 1.314 46.447 45.100 0.054 0.000 0.767 104 G HN 0.341 nan 8.290 nan 0.000 0.571 105 L N 1.007 122.263 121.223 0.054 0.000 1.976 105 L HA -0.068 4.272 4.340 -0.000 0.000 0.209 105 L C 2.695 179.598 176.870 0.056 0.000 1.071 105 L CA 1.716 56.590 54.840 0.056 0.000 0.746 105 L CB -1.522 40.557 42.059 0.034 0.000 0.890 105 L HN 0.217 nan 8.230 nan 0.000 0.432 106 N N 0.199 118.924 118.700 0.042 0.000 2.120 106 N HA -0.152 4.588 4.740 -0.000 0.000 0.188 106 N C 1.987 177.527 175.510 0.050 0.000 1.024 106 N CA 1.664 54.737 53.050 0.039 0.000 0.852 106 N CB -0.413 38.092 38.487 0.029 0.000 1.003 106 N HN 0.431 nan 8.380 nan 0.000 0.424 107 S N -0.937 114.799 115.700 0.059 0.000 2.461 107 S HA 0.142 4.612 4.470 -0.000 0.000 0.228 107 S C 1.603 176.261 174.600 0.097 0.000 1.005 107 S CA 0.763 59.005 58.200 0.071 0.000 0.942 107 S CB -0.279 62.964 63.200 0.073 0.000 0.776 107 S HN 0.464 nan 8.310 nan 0.000 0.514 108 G N 0.357 109.227 108.800 0.117 0.000 2.155 108 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.257 108 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.257 108 G C -0.005 175.050 174.900 0.259 0.000 0.983 108 G CA 0.286 45.490 45.100 0.173 0.000 0.676 108 G HN 0.861 nan 8.290 nan 0.000 0.528 109 V N 0.441 120.465 119.914 0.183 0.000 2.495 109 V HA 0.494 4.614 4.120 -0.000 0.000 0.298 109 V C -1.987 174.154 176.094 0.078 0.000 1.031 109 V CA -2.108 60.289 62.300 0.162 0.000 0.871 109 V CB 2.096 33.996 31.823 0.128 0.000 0.988 109 V HN 0.032 nan 8.190 nan 0.000 0.432 110 P HA 0.120 nan 4.420 nan 0.000 0.262 110 P C -0.779 176.513 177.300 -0.014 0.000 1.199 110 P CA 0.094 63.135 63.100 -0.098 0.000 0.763 110 P CB 0.070 31.604 31.700 -0.277 0.000 0.790 111 C N 4.767 124.068 119.300 0.001 0.000 2.293 111 C HA 0.302 4.762 4.460 -0.000 0.000 0.323 111 C C 0.300 175.300 174.990 0.017 0.000 1.240 111 C CA -0.732 58.295 59.018 0.014 0.000 1.497 111 C CB 0.467 28.222 27.740 0.025 0.000 2.171 111 C HN 0.320 nan 8.230 nan 0.000 0.465 112 V N 3.619 123.533 119.914 -0.001 0.000 2.488 112 V HA 0.093 4.213 4.120 -0.000 0.000 0.277 112 V C 0.083 176.189 176.094 0.020 0.000 1.046 112 V CA -0.026 62.274 62.300 -0.000 0.000 0.986 112 V CB 0.457 32.250 31.823 -0.051 0.000 0.989 112 V HN 0.772 nan 8.190 nan 0.000 0.475 113 F N 4.824 124.732 119.950 -0.069 0.000 2.619 113 F HA 0.530 5.057 4.527 -0.000 0.000 0.350 113 F C 1.094 176.853 175.800 -0.068 0.000 1.259 113 F CA -0.534 57.427 58.000 -0.066 0.000 1.204 113 F CB 0.118 39.081 39.000 -0.061 0.000 1.556 113 F HN 0.519 nan 8.300 nan 0.000 0.650 114 G N 5.309 113.919 108.800 -0.316 0.000 4.198 114 G HA2 0.406 4.366 3.960 -0.000 0.000 0.282 114 G HA3 0.406 4.366 3.960 -0.000 0.000 0.282 114 G C -1.168 173.508 174.900 -0.373 0.000 1.262 114 G CA -0.193 44.755 45.100 -0.255 0.000 1.473 114 G HN 0.501 nan 8.290 nan 0.000 0.624 115 V N 1.368 120.896 119.914 -0.643 0.000 2.540 115 V HA 0.627 4.747 4.120 -0.000 0.000 0.302 115 V C -0.334 175.624 176.094 -0.226 0.000 1.035 115 V CA -1.111 60.882 62.300 -0.511 0.000 0.873 115 V CB 1.505 32.895 31.823 -0.723 0.000 0.992 115 V HN 0.231 nan 8.190 nan 0.000 0.428 116 L N 5.878 127.051 121.223 -0.084 0.000 2.380 116 L HA 0.490 4.830 4.340 -0.000 0.000 0.273 116 L C 0.778 177.688 176.870 0.068 0.000 1.138 116 L CA 0.223 55.076 54.840 0.022 0.000 0.832 116 L CB 1.518 43.600 42.059 0.039 0.000 1.124 116 L HN 0.923 nan 8.230 nan 0.000 0.454 117 T N -1.920 112.709 114.554 0.124 0.000 3.697 117 T HA 0.281 4.631 4.350 -0.000 0.000 0.260 117 T C -0.010 174.841 174.700 0.253 0.000 0.998 117 T CA -0.610 61.595 62.100 0.175 0.000 1.128 117 T CB -0.340 68.606 68.868 0.131 0.000 1.082 117 T HN 0.434 nan 8.240 nan 0.000 0.541 118 C N 1.386 120.801 119.300 0.192 0.000 2.470 118 C HA 0.396 4.856 4.460 -0.000 0.000 0.350 118 C C 1.740 176.808 174.990 0.129 0.000 1.341 118 C CA -0.414 58.689 59.018 0.142 0.000 2.440 118 C CB 0.866 28.660 27.740 0.091 0.000 2.295 118 C HN 0.633 nan 8.230 nan 0.000 0.645 119 D N 0.857 121.275 120.400 0.031 0.000 2.121 119 D HA -0.019 4.621 4.640 -0.000 0.000 0.209 119 D C 0.329 176.609 176.300 -0.033 0.000 0.981 119 D CA 1.259 55.216 54.000 -0.072 0.000 0.875 119 D CB -0.428 40.319 40.800 -0.089 0.000 1.016 119 D HN 0.775 nan 8.370 nan 0.000 0.452 120 N N -0.047 118.646 118.700 -0.012 0.000 2.515 120 N HA 0.085 4.825 4.740 -0.000 0.000 0.279 120 N C 0.719 176.243 175.510 0.024 0.000 1.164 120 N CA -0.415 52.635 53.050 -0.001 0.000 0.982 120 N CB 1.224 39.705 38.487 -0.009 0.000 1.170 120 N HN -0.179 nan 8.380 nan 0.000 0.474 121 M N 0.548 120.162 119.600 0.022 0.000 2.089 121 M HA -0.250 4.230 4.480 -0.000 0.000 0.257 121 M C 1.423 177.744 176.300 0.034 0.000 1.071 121 M CA 1.774 57.093 55.300 0.031 0.000 1.096 121 M CB -1.006 31.590 32.600 -0.008 0.000 1.330 121 M HN 0.853 nan 8.290 nan 0.000 0.403 122 D N -0.855 119.555 120.400 0.016 0.000 2.133 122 D HA -0.255 4.385 4.640 -0.000 0.000 0.192 122 D C 1.776 178.097 176.300 0.034 0.000 1.001 122 D CA 2.076 56.090 54.000 0.022 0.000 0.844 122 D CB -0.145 40.660 40.800 0.009 0.000 0.944 122 D HN 0.659 nan 8.370 nan 0.000 0.447 123 Q N 0.352 120.171 119.800 0.031 0.000 2.112 123 Q HA -0.173 4.167 4.340 -0.000 0.000 0.206 123 Q C 2.382 178.410 176.000 0.047 0.000 0.987 123 Q CA 1.718 57.541 55.803 0.035 0.000 0.858 123 Q CB -0.235 28.524 28.738 0.034 0.000 0.905 123 Q HN 0.329 nan 8.270 nan 0.000 0.420 124 A N 1.434 124.290 122.820 0.060 0.000 1.851 124 A HA -0.221 4.099 4.320 -0.000 0.000 0.216 124 A C 2.046 179.675 177.584 0.075 0.000 1.195 124 A CA 1.583 53.664 52.037 0.073 0.000 0.622 124 A CB -0.779 18.277 19.000 0.094 0.000 0.831 124 A HN 0.318 nan 8.150 nan 0.000 0.444 125 I N 0.956 121.581 120.570 0.091 0.000 2.229 125 I HA -0.304 3.866 4.170 -0.000 0.000 0.250 125 I C 1.922 178.080 176.117 0.069 0.000 1.096 125 I CA 1.636 63.000 61.300 0.107 0.000 1.358 125 I CB -1.780 36.289 38.000 0.114 0.000 1.047 125 I HN 0.402 nan 8.210 nan 0.000 0.422 126 N N 0.637 119.367 118.700 0.051 0.000 2.270 126 N HA -0.116 4.624 4.740 -0.000 0.000 0.181 126 N C 1.799 177.324 175.510 0.025 0.000 1.016 126 N CA 0.718 53.789 53.050 0.034 0.000 0.870 126 N CB -0.039 38.464 38.487 0.027 0.000 0.979 126 N HN 0.351 nan 8.380 nan 0.000 0.431 127 R N 0.899 121.415 120.500 0.028 0.000 2.236 127 R HA 0.127 4.467 4.340 -0.000 0.000 0.208 127 R C 0.692 176.995 176.300 0.005 0.000 1.036 127 R CA 0.041 56.150 56.100 0.015 0.000 1.001 127 R CB -0.335 29.977 30.300 0.020 0.000 0.896 127 R HN 0.048 nan 8.270 nan 0.000 0.464 128 A N 0.441 123.271 122.820 0.018 0.000 3.197 128 A HA 0.474 4.794 4.320 -0.000 0.000 0.263 128 A C 0.742 178.326 177.584 -0.001 0.000 1.524 128 A CA 0.286 52.326 52.037 0.006 0.000 1.176 128 A CB -0.565 18.450 19.000 0.025 0.000 1.096 128 A HN 0.344 nan 8.150 nan 0.000 0.655 129 G N -1.115 107.680 108.800 -0.008 0.000 2.130 129 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.216 129 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.216 129 G C 0.637 175.539 174.900 0.003 0.000 0.999 129 G CA 0.209 45.304 45.100 -0.009 0.000 0.686 129 G HN 1.372 nan 8.290 nan 0.000 0.515 130 G N -0.226 108.581 108.800 0.010 0.000 2.736 130 G HA2 0.612 4.572 3.960 -0.000 0.000 0.229 130 G HA3 0.612 4.572 3.960 -0.000 0.000 0.229 130 G C 1.013 175.919 174.900 0.009 0.000 1.380 130 G CA 0.151 45.260 45.100 0.016 0.000 1.040 130 G HN 0.781 nan 8.290 nan 0.000 0.568 131 K N -1.042 119.365 120.400 0.011 0.000 2.574 131 K HA 0.262 4.582 4.320 -0.000 0.000 0.193 131 K C 1.358 177.960 176.600 0.004 0.000 1.035 131 K CA 1.110 57.401 56.287 0.007 0.000 0.982 131 K CB 0.168 32.672 32.500 0.008 0.000 0.795 131 K HN 0.261 nan 8.250 nan 0.000 0.491 132 A N 1.179 124.002 122.820 0.006 0.000 2.387 132 A HA 0.465 4.785 4.320 -0.000 0.000 0.234 132 A C 0.914 178.496 177.584 -0.004 0.000 1.253 132 A CA 0.174 52.213 52.037 0.003 0.000 0.894 132 A CB -0.213 18.793 19.000 0.009 0.000 0.963 132 A HN 0.552 nan 8.150 nan 0.000 0.508 133 G N 0.032 108.828 108.800 -0.007 0.000 2.568 133 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.222 133 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.222 133 G C -0.523 174.364 174.900 -0.022 0.000 1.321 133 G CA -0.063 45.026 45.100 -0.017 0.000 0.893 133 G HN 0.925 nan 8.290 nan 0.000 0.569 134 N N 0.119 118.796 118.700 -0.038 0.000 2.549 134 N HA 0.267 5.007 4.740 -0.000 0.000 0.281 134 N C 0.867 176.336 175.510 -0.069 0.000 1.084 134 N CA -0.201 52.820 53.050 -0.048 0.000 0.862 134 N CB 1.603 40.056 38.487 -0.056 0.000 1.333 134 N HN 0.735 nan 8.380 nan 0.000 0.523 135 K N 2.165 122.530 120.400 -0.058 0.000 2.063 135 K HA -0.113 4.207 4.320 -0.000 0.000 0.208 135 K C 1.639 178.172 176.600 -0.112 0.000 1.048 135 K CA 1.887 58.130 56.287 -0.073 0.000 0.928 135 K CB -0.245 32.223 32.500 -0.053 0.000 0.713 135 K HN 0.653 nan 8.250 nan 0.000 0.442 136 G N 0.667 109.399 108.800 -0.113 0.000 2.586 136 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.218 136 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.218 136 G C 1.548 176.326 174.900 -0.204 0.000 1.216 136 G CA 1.502 46.514 45.100 -0.147 0.000 0.786 136 G HN 0.475 nan 8.290 nan 0.000 0.583 137 A N 0.838 123.544 122.820 -0.191 0.000 1.873 137 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 137 A C 2.189 179.603 177.584 -0.284 0.000 1.193 137 A CA 2.277 54.167 52.037 -0.245 0.000 0.629 137 A CB -0.669 18.229 19.000 -0.169 0.000 0.826 137 A HN 0.523 nan 8.150 nan 0.000 0.447 138 E N -0.060 120.016 120.200 -0.206 0.000 2.070 138 E HA -0.180 4.170 4.350 -0.000 0.000 0.197 138 E C 2.348 178.808 176.600 -0.234 0.000 1.004 138 E CA 1.607 57.889 56.400 -0.198 0.000 0.805 138 E CB -0.264 29.358 29.700 -0.130 0.000 0.744 138 E HN 0.612 nan 8.360 nan 0.000 0.451 139 S N 0.776 116.346 115.700 -0.217 0.000 2.359 139 S HA -0.241 4.229 4.470 -0.000 0.000 0.224 139 S C 2.135 176.546 174.600 -0.315 0.000 1.035 139 S CA 1.077 59.149 58.200 -0.215 0.000 1.018 139 S CB -0.385 62.706 63.200 -0.181 0.000 0.876 139 S HN 0.435 nan 8.310 nan 0.000 0.448 140 A N 2.337 124.873 122.820 -0.474 0.000 1.851 140 A HA -0.084 4.236 4.320 -0.000 0.000 0.216 140 A C 2.113 179.259 177.584 -0.730 0.000 1.195 140 A CA 1.438 52.965 52.037 -0.851 0.000 0.622 140 A CB -1.018 17.186 19.000 -1.326 0.000 0.831 140 A HN 0.412 nan 8.150 nan 0.000 0.444 141 L N 0.035 120.882 121.223 -0.626 0.000 2.021 141 L HA -0.198 4.142 4.340 -0.000 0.000 0.215 141 L C 2.439 179.076 176.870 -0.387 0.000 1.074 141 L CA 2.931 57.433 54.840 -0.563 0.000 0.760 141 L CB -1.725 40.033 42.059 -0.501 0.000 0.889 141 L HN 0.452 nan 8.230 nan 0.000 0.433 142 T N 0.382 114.752 114.554 -0.306 0.000 2.708 142 T HA -0.156 4.194 4.350 -0.000 0.000 0.266 142 T C 1.956 176.535 174.700 -0.202 0.000 1.037 142 T CA 1.493 63.462 62.100 -0.217 0.000 1.146 142 T CB -0.318 68.450 68.868 -0.166 0.000 0.865 142 T HN 0.570 nan 8.240 nan 0.000 0.435 143 A N 1.387 124.074 122.820 -0.223 0.000 1.884 143 A HA -0.146 4.174 4.320 -0.000 0.000 0.219 143 A C 2.237 179.756 177.584 -0.109 0.000 1.197 143 A CA 1.702 53.652 52.037 -0.146 0.000 0.637 143 A CB -0.977 17.918 19.000 -0.175 0.000 0.827 143 A HN 0.539 nan 8.150 nan 0.000 0.450 144 I N -0.914 119.502 120.570 -0.256 0.000 2.052 144 I HA -0.345 3.825 4.170 -0.000 0.000 0.235 144 I C 2.639 178.677 176.117 -0.133 0.000 1.046 144 I CA 2.164 63.382 61.300 -0.136 0.000 1.308 144 I CB -0.629 37.263 38.000 -0.180 0.000 1.031 144 I HN 0.580 nan 8.210 nan 0.000 0.395 145 E N 0.550 120.658 120.200 -0.154 0.000 2.114 145 E HA -0.288 4.062 4.350 -0.000 0.000 0.199 145 E C 2.336 178.855 176.600 -0.134 0.000 1.008 145 E CA 1.700 58.020 56.400 -0.133 0.000 0.810 145 E CB 0.052 29.667 29.700 -0.140 0.000 0.739 145 E HN 0.281 nan 8.360 nan 0.000 0.456 146 M N 0.311 119.816 119.600 -0.159 0.000 2.086 146 M HA -0.120 4.360 4.480 -0.000 0.000 0.261 146 M C 2.442 178.587 176.300 -0.258 0.000 1.067 146 M CA 1.601 56.760 55.300 -0.235 0.000 1.116 146 M CB -1.401 31.025 32.600 -0.290 0.000 1.348 146 M HN 0.261 nan 8.290 nan 0.000 0.407 147 A N -0.094 122.619 122.820 -0.179 0.000 1.849 147 A HA -0.238 4.082 4.320 -0.000 0.000 0.217 147 A C 2.483 179.999 177.584 -0.113 0.000 1.202 147 A CA 2.951 54.899 52.037 -0.147 0.000 0.629 147 A CB -1.415 17.432 19.000 -0.254 0.000 0.834 147 A HN 0.514 nan 8.150 nan 0.000 0.447 148 S N -0.696 114.814 115.700 -0.317 0.000 2.372 148 S HA -0.240 4.230 4.470 -0.000 0.000 0.227 148 S C 1.978 176.707 174.600 0.215 0.000 1.044 148 S CA 1.944 60.120 58.200 -0.040 0.000 1.050 148 S CB -0.646 62.544 63.200 -0.016 0.000 0.901 148 S HN 0.644 nan 8.310 nan 0.000 0.447 149 L N 0.609 121.920 121.223 0.146 0.000 2.013 149 L HA -0.068 4.272 4.340 -0.000 0.000 0.212 149 L C 2.048 179.365 176.870 0.744 0.000 1.073 149 L CA 2.090 57.100 54.840 0.283 0.000 0.753 149 L CB -0.937 41.246 42.059 0.207 0.000 0.890 149 L HN 0.341 nan 8.230 nan 0.000 0.432 150 F N 0.020 120.188 119.950 0.363 0.000 2.202 150 F HA -0.105 4.422 4.527 -0.000 0.000 0.301 150 F C 1.310 177.222 175.800 0.188 0.000 1.082 150 F CA 0.761 58.981 58.000 0.366 0.000 1.313 150 F CB -0.672 38.484 39.000 0.261 0.000 1.024 150 F HN 0.206 nan 8.300 nan 0.000 0.495 151 E N -0.752 119.711 120.200 0.438 0.000 2.731 151 E HA 0.172 4.522 4.350 -0.000 0.000 0.220 151 E C 0.714 177.538 176.600 0.374 0.000 1.087 151 E CA 0.027 56.615 56.400 0.314 0.000 1.020 151 E CB -0.202 29.705 29.700 0.346 0.000 1.339 151 E HN 0.316 nan 8.360 nan 0.000 0.444 152 H N -0.258 118.918 119.070 0.176 0.000 1.801 152 H HA -0.110 4.446 4.556 -0.000 0.000 0.116 152 H C 0.681 176.106 175.328 0.162 0.000 0.973 152 H CA 1.146 57.318 56.048 0.207 0.000 0.422 152 H CB 0.039 29.988 29.762 0.313 0.000 0.320 152 H HN 0.423 nan 8.280 nan 0.000 0.213 153 H N 1.882 121.099 119.070 0.245 0.000 2.379 153 H HA 0.297 4.853 4.556 -0.000 0.000 0.308 153 H C 2.268 177.602 175.328 0.010 0.000 1.047 153 H CA 1.817 57.917 56.048 0.087 0.000 1.371 153 H CB -0.123 29.803 29.762 0.273 0.000 1.449 153 H HN 0.144 nan 8.280 nan 0.000 0.564 154 L N 0.083 120.597 121.223 -1.181 0.000 3.437 154 L HA -0.415 3.925 4.340 -0.000 0.000 0.069 154 L C -0.198 176.149 176.870 -0.872 0.000 4.438 154 L CA 3.124 57.412 54.840 -0.921 0.000 0.479 154 L CB -1.561 40.301 42.059 -0.328 0.000 3.549 154 L HN 0.766 nan 8.230 nan 0.000 0.729 155 K N 0.000 120.158 120.400 -0.403 0.000 2.780 155 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 155 K CA 0.000 56.217 56.287 -0.117 0.000 0.838 155 K CB 0.000 32.450 32.500 -0.083 0.000 1.064 155 K HN 0.000 nan 8.250 nan 0.000 0.543