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 1nak_1_M DATA FIRST_RESID 1 DATA SEQUENCE DVVMTQSPVS LPVSLGDQAS IScRSSSSGN TYLHWFLQKP GQSPKLLIYK DATA SEQUENCE VSNRFSGVPD RFSGSGSGTD FTFKISRVEA EDLGVYFcFQ TTHDPYTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RN 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.318 176.300 0.029 0.000 2.045 1 D CA 0.000 54.015 54.000 0.025 0.000 0.868 1 D CB 0.000 40.822 40.800 0.037 0.000 0.688 2 V N 2.219 122.156 119.914 0.039 0.000 2.557 2 V HA 0.093 4.213 4.120 0.000 0.000 0.301 2 V C 0.525 176.654 176.094 0.059 0.000 1.026 2 V CA -0.007 62.319 62.300 0.043 0.000 1.137 2 V CB 0.801 32.664 31.823 0.067 0.000 0.917 2 V HN 0.339 nan 8.190 nan 0.000 0.484 3 V N 7.280 127.227 119.914 0.055 0.000 2.406 3 V HA 0.332 4.452 4.120 0.000 0.000 0.272 3 V C 0.326 176.464 176.094 0.074 0.000 1.043 3 V CA -0.426 61.914 62.300 0.067 0.000 0.915 3 V CB 1.343 33.200 31.823 0.058 0.000 0.988 3 V HN 0.736 nan 8.190 nan 0.000 0.466 4 M N 4.124 123.776 119.600 0.087 0.000 2.055 4 M HA 0.296 4.776 4.480 0.000 0.000 0.347 4 M C -0.039 176.322 176.300 0.103 0.000 1.123 4 M CA -0.005 55.345 55.300 0.083 0.000 1.035 4 M CB 0.933 33.576 32.600 0.072 0.000 1.484 4 M HN 0.497 nan 8.290 nan 0.000 0.428 5 T N 3.433 118.049 114.554 0.103 0.000 2.762 5 T HA 0.298 4.648 4.350 0.000 0.000 0.303 5 T C 0.083 174.859 174.700 0.126 0.000 0.977 5 T CA -0.234 61.929 62.100 0.106 0.000 0.961 5 T CB 0.824 69.747 68.868 0.091 0.000 0.944 5 T HN 0.521 nan 8.240 nan 0.000 0.481 6 Q N 2.533 122.411 119.800 0.130 0.000 2.256 6 Q HA 0.607 4.947 4.340 0.000 0.000 0.257 6 Q C -0.694 175.384 176.000 0.130 0.000 0.936 6 Q CA -0.578 55.318 55.803 0.156 0.000 0.903 6 Q CB 0.926 29.760 28.738 0.161 0.000 1.263 6 Q HN 0.809 nan 8.270 nan 0.000 0.440 7 S N 2.884 118.670 115.700 0.144 0.000 2.537 7 S HA 0.656 5.126 4.470 0.000 0.000 0.271 7 S C -2.898 171.765 174.600 0.106 0.000 1.148 7 S CA -1.243 57.020 58.200 0.105 0.000 0.868 7 S CB 1.908 65.159 63.200 0.085 0.000 1.115 7 S HN 0.479 nan 8.310 nan 0.000 0.461 8 P HA 0.310 nan 4.420 nan 0.000 0.276 8 P C 0.575 177.911 177.300 0.060 0.000 1.261 8 P CA -0.606 62.529 63.100 0.059 0.000 0.800 8 P CB 0.756 32.482 31.700 0.043 0.000 1.066 9 V N -0.326 119.616 119.914 0.047 0.000 2.488 9 V HA -0.035 4.085 4.120 0.000 0.000 0.246 9 V C 1.156 177.272 176.094 0.038 0.000 1.046 9 V CA 1.666 63.989 62.300 0.039 0.000 1.053 9 V CB -0.489 31.355 31.823 0.034 0.000 0.679 9 V HN 0.545 nan 8.190 nan 0.000 0.458 10 S N 0.384 116.109 115.700 0.040 0.000 2.532 10 S HA 0.676 5.146 4.470 0.000 0.000 0.299 10 S C -0.977 173.652 174.600 0.047 0.000 1.105 10 S CA -0.253 57.975 58.200 0.047 0.000 1.018 10 S CB 2.178 65.402 63.200 0.039 0.000 1.021 10 S HN 0.178 nan 8.310 nan 0.000 0.483 11 L N 5.869 127.126 121.223 0.057 0.000 2.417 11 L HA 0.495 4.835 4.340 0.000 0.000 0.259 11 L C -2.630 174.271 176.870 0.052 0.000 1.023 11 L CA -1.804 53.062 54.840 0.043 0.000 0.901 11 L CB 1.259 43.335 42.059 0.029 0.000 1.227 11 L HN 0.302 nan 8.230 nan 0.000 0.454 12 P HA 0.342 nan 4.420 nan 0.000 0.282 12 P C -1.122 176.206 177.300 0.047 0.000 1.262 12 P CA -0.089 63.054 63.100 0.072 0.000 0.773 12 P CB 1.583 33.331 31.700 0.079 0.000 0.879 13 V N 0.015 119.956 119.914 0.044 0.000 3.087 13 V HA 0.591 4.711 4.120 0.000 0.000 0.306 13 V C -0.310 175.789 176.094 0.010 0.000 1.187 13 V CA -0.901 61.407 62.300 0.013 0.000 0.999 13 V CB 1.823 33.636 31.823 -0.017 0.000 1.049 13 V HN 0.393 nan 8.190 nan 0.000 0.431 14 S N 2.892 118.589 115.700 -0.005 0.000 2.585 14 S HA 0.675 5.145 4.470 0.000 0.000 0.277 14 S C -0.018 174.564 174.600 -0.030 0.000 1.241 14 S CA -0.609 57.581 58.200 -0.016 0.000 1.041 14 S CB 1.083 64.276 63.200 -0.011 0.000 0.987 14 S HN 0.726 nan 8.310 nan 0.000 0.512 15 L N 2.284 123.484 121.223 -0.037 0.000 2.559 15 L HA 0.183 4.523 4.340 0.000 0.000 0.282 15 L C 1.614 178.462 176.870 -0.037 0.000 1.232 15 L CA 0.861 55.679 54.840 -0.037 0.000 0.885 15 L CB -0.372 41.663 42.059 -0.040 0.000 1.131 15 L HN 1.083 nan 8.230 nan 0.000 0.498 16 G N 1.460 110.235 108.800 -0.041 0.000 2.253 16 G HA2 -0.252 3.708 3.960 0.000 0.000 0.251 16 G HA3 -0.252 3.708 3.960 0.000 0.000 0.251 16 G C 0.136 175.002 174.900 -0.057 0.000 0.998 16 G CA 0.099 45.172 45.100 -0.045 0.000 0.621 16 G HN 0.620 nan 8.290 nan 0.000 0.524 17 D N 0.292 120.657 120.400 -0.059 0.000 2.383 17 D HA 0.483 5.123 4.640 0.000 0.000 0.248 17 D C 0.661 176.902 176.300 -0.098 0.000 1.170 17 D CA -0.132 53.828 54.000 -0.067 0.000 0.977 17 D CB 0.494 41.263 40.800 -0.052 0.000 1.120 17 D HN 0.416 nan 8.370 nan 0.000 0.481 18 Q N -0.010 119.728 119.800 -0.104 0.000 2.261 18 Q HA 0.530 4.870 4.340 0.000 0.000 0.252 18 Q C -1.507 174.403 176.000 -0.151 0.000 0.915 18 Q CA -0.670 55.047 55.803 -0.143 0.000 0.915 18 Q CB 0.934 29.595 28.738 -0.128 0.000 1.204 18 Q HN 0.452 nan 8.270 nan 0.000 0.421 19 A N 2.960 125.652 122.820 -0.214 0.000 2.355 19 A HA 0.679 4.999 4.320 0.000 0.000 0.317 19 A C -1.140 176.290 177.584 -0.257 0.000 1.094 19 A CA -0.552 51.359 52.037 -0.210 0.000 0.764 19 A CB 2.004 20.865 19.000 -0.232 0.000 1.230 19 A HN 0.645 nan 8.150 nan 0.000 0.448 20 S N 1.688 117.280 115.700 -0.179 0.000 2.557 20 S HA 0.673 5.143 4.470 0.000 0.000 0.291 20 S C -0.740 173.809 174.600 -0.085 0.000 1.116 20 S CA -0.459 57.640 58.200 -0.169 0.000 0.992 20 S CB 0.903 64.028 63.200 -0.125 0.000 1.028 20 S HN 0.539 nan 8.310 nan 0.000 0.484 21 I N 2.278 122.810 120.570 -0.063 0.000 2.646 21 I HA 0.617 4.787 4.170 0.000 0.000 0.299 21 I C 0.170 176.362 176.117 0.125 0.000 1.036 21 I CA -0.710 60.625 61.300 0.059 0.000 1.074 21 I CB 1.813 39.890 38.000 0.129 0.000 1.258 21 I HN 0.621 nan 8.210 nan 0.000 0.430 22 S N 4.012 119.856 115.700 0.240 0.000 2.538 22 S HA 0.685 5.155 4.470 0.000 0.000 0.288 22 S C -1.296 173.548 174.600 0.407 0.000 1.108 22 S CA -0.288 58.097 58.200 0.308 0.000 0.971 22 S CB 1.437 64.739 63.200 0.171 0.000 1.041 22 S HN 0.719 nan 8.310 nan 0.000 0.483 23 c N 3.758 122.651 118.600 0.489 0.000 2.547 23 c HA 0.730 5.300 4.570 0.000 0.000 0.313 23 c C -0.543 173.743 174.090 0.327 0.000 1.191 23 c CA -0.610 55.929 56.329 0.351 0.000 1.474 23 c CB 1.377 44.011 42.510 0.206 0.000 2.081 23 c HN 1.006 nan 8.230 nan 0.000 0.476 24 R N 1.984 122.618 120.500 0.224 0.000 2.575 24 R HA 0.604 4.944 4.340 0.000 0.000 0.293 24 R C -0.747 175.650 176.300 0.162 0.000 0.983 24 R CA -0.153 56.061 56.100 0.190 0.000 0.887 24 R CB 2.212 32.583 30.300 0.118 0.000 1.184 24 R HN 0.857 nan 8.270 nan 0.000 0.445 25 S N -0.041 115.769 115.700 0.183 0.000 2.565 25 S HA 0.160 4.630 4.470 0.000 0.000 0.290 25 S C 0.715 175.373 174.600 0.097 0.000 1.150 25 S CA -0.854 57.426 58.200 0.134 0.000 1.058 25 S CB 1.797 65.093 63.200 0.160 0.000 1.032 25 S HN 0.626 nan 8.310 nan 0.000 0.510 26 S N 0.908 116.650 115.700 0.070 0.000 2.906 26 S HA 0.014 4.484 4.470 0.000 0.000 0.234 26 S C 1.623 176.245 174.600 0.037 0.000 0.973 26 S CA 0.037 58.265 58.200 0.047 0.000 1.036 26 S CB -1.335 61.885 63.200 0.034 0.000 0.798 26 S HN 1.300 nan 8.310 nan 0.000 0.498 27 S N 1.033 116.737 115.700 0.007 0.000 2.531 27 S HA -0.411 4.059 4.470 0.000 0.000 0.291 27 S C 1.368 175.958 174.600 -0.017 0.000 1.149 27 S CA 1.812 60.008 58.200 -0.006 0.000 1.062 27 S CB -1.520 61.672 63.200 -0.012 0.000 0.820 27 S HN 1.540 nan 8.310 nan 0.000 0.485 28 S N -1.545 114.138 115.700 -0.029 0.000 2.154 28 S HA -0.141 4.329 4.470 0.000 0.000 0.247 28 S C 1.002 175.535 174.600 -0.111 0.000 1.170 28 S CA 1.565 59.742 58.200 -0.039 0.000 1.419 28 S CB -1.951 61.246 63.200 -0.004 0.000 1.768 28 S HN 1.725 nan 8.310 nan 0.000 0.587 29 G N 0.418 109.149 108.800 -0.115 0.000 3.192 29 G HA2 0.415 4.375 3.960 0.000 0.000 0.239 29 G HA3 0.415 4.375 3.960 0.000 0.000 0.239 29 G C 0.444 175.218 174.900 -0.210 0.000 1.084 29 G CA 0.586 45.606 45.100 -0.132 0.000 0.784 29 G HN 0.640 nan 8.290 nan 0.000 0.540 30 N N -0.667 117.884 118.700 -0.249 0.000 2.113 30 N HA 0.022 4.762 4.740 0.000 0.000 0.223 30 N C -0.420 174.882 175.510 -0.346 0.000 1.310 30 N CA -0.001 52.918 53.050 -0.219 0.000 0.896 30 N CB 0.927 39.393 38.487 -0.035 0.000 1.097 30 N HN -0.021 nan 8.380 nan 0.000 0.507 31 T N 1.101 115.433 114.554 -0.371 0.000 2.738 31 T HA 0.213 4.563 4.350 0.000 0.000 0.298 31 T C -0.941 173.448 174.700 -0.519 0.000 0.962 31 T CA -0.045 61.887 62.100 -0.279 0.000 0.972 31 T CB 0.187 69.017 68.868 -0.064 0.000 0.928 31 T HN 0.094 nan 8.240 nan 0.000 0.474 32 Y N 3.849 123.988 120.300 -0.268 0.000 2.817 32 Y HA 0.388 4.938 4.550 0.000 0.000 0.339 32 Y C 0.184 175.511 175.900 -0.954 0.000 1.281 32 Y CA -0.934 56.909 58.100 -0.429 0.000 1.564 32 Y CB 0.215 38.497 38.460 -0.297 0.000 1.628 32 Y HN 0.341 nan 8.280 nan 0.000 0.489 33 L N 4.359 125.001 121.223 -0.967 0.000 2.362 33 L HA 0.553 4.893 4.340 0.000 0.000 0.275 33 L C -1.124 175.146 176.870 -0.999 0.000 0.998 33 L CA -0.344 53.833 54.840 -1.105 0.000 0.820 33 L CB 0.985 42.287 42.059 -1.262 0.000 1.270 33 L HN 0.465 nan 8.230 nan 0.000 0.415 34 H N 2.845 121.673 119.070 -0.402 0.000 2.907 34 H HA 0.445 5.001 4.556 -0.000 0.000 0.361 34 H C -1.633 173.464 175.328 -0.385 0.000 1.194 34 H CA -0.521 55.392 56.048 -0.225 0.000 1.152 34 H CB 1.430 31.153 29.762 -0.065 0.000 1.867 34 H HN 0.586 nan 8.280 nan 0.000 0.561 35 W N 0.881 122.219 121.300 0.063 0.000 2.683 35 W HA 0.477 5.137 4.660 0.000 0.000 0.329 35 W C -1.147 175.297 176.519 -0.124 0.000 1.037 35 W CA -0.438 56.917 57.345 0.018 0.000 1.232 35 W CB 0.994 30.335 29.460 -0.198 0.000 1.390 35 W HN 0.259 nan 8.180 nan 0.000 0.465 36 F N 2.634 122.753 119.950 0.282 0.000 2.594 36 F HA 0.727 5.254 4.527 -0.000 0.000 0.335 36 F C -0.320 175.566 175.800 0.142 0.000 1.058 36 F CA -1.539 56.575 58.000 0.190 0.000 0.981 36 F CB 1.351 40.430 39.000 0.132 0.000 1.289 36 F HN 0.063 nan 8.300 nan 0.000 0.490 37 L N 1.486 122.837 121.223 0.215 0.000 2.410 37 L HA 0.508 4.848 4.340 0.000 0.000 0.270 37 L C -1.399 175.490 176.870 0.032 0.000 0.983 37 L CA -0.488 54.280 54.840 -0.121 0.000 0.822 37 L CB 1.948 43.840 42.059 -0.279 0.000 1.285 37 L HN 0.706 nan 8.230 nan 0.000 0.409 38 Q N 4.897 124.732 119.800 0.058 0.000 2.381 38 Q HA 0.330 4.670 4.340 0.000 0.000 0.263 38 Q C -1.083 174.945 176.000 0.047 0.000 1.030 38 Q CA -0.833 55.025 55.803 0.092 0.000 0.772 38 Q CB 1.300 30.141 28.738 0.173 0.000 1.232 38 Q HN 0.451 nan 8.270 nan 0.000 0.476 39 K N 3.527 123.942 120.400 0.026 0.000 2.168 39 K HA 0.314 4.634 4.320 0.000 0.000 0.258 39 K C -2.445 174.176 176.600 0.036 0.000 1.010 39 K CA -1.838 54.465 56.287 0.027 0.000 0.929 39 K CB 0.348 32.863 32.500 0.025 0.000 0.998 39 K HN 0.494 nan 8.250 nan 0.000 0.479 40 P HA -0.002 nan 4.420 nan 0.000 0.262 40 P C 0.298 177.614 177.300 0.026 0.000 1.199 40 P CA 0.700 63.823 63.100 0.039 0.000 0.763 40 P CB 0.241 31.964 31.700 0.038 0.000 0.790 41 G N 1.970 110.785 108.800 0.024 0.000 2.176 41 G HA2 -0.246 3.714 3.960 0.000 0.000 0.252 41 G HA3 -0.246 3.714 3.960 0.000 0.000 0.252 41 G C -0.085 174.818 174.900 0.006 0.000 1.024 41 G CA -0.158 44.950 45.100 0.013 0.000 0.755 41 G HN 0.573 nan 8.290 nan 0.000 0.507 42 Q N -0.968 118.836 119.800 0.006 0.000 2.587 42 Q HA 0.698 5.038 4.340 0.000 0.000 0.293 42 Q C -0.276 175.719 176.000 -0.008 0.000 1.083 42 Q CA -0.768 55.036 55.803 0.002 0.000 0.792 42 Q CB 1.559 30.303 28.738 0.011 0.000 1.484 42 Q HN 0.186 nan 8.270 nan 0.000 0.446 43 S N 1.186 116.881 115.700 -0.009 0.000 2.652 43 S HA 0.435 4.905 4.470 0.000 0.000 0.270 43 S C -2.390 172.207 174.600 -0.006 0.000 1.243 43 S CA -0.999 57.185 58.200 -0.026 0.000 0.999 43 S CB 0.490 63.677 63.200 -0.022 0.000 0.973 43 S HN 0.307 nan 8.310 nan 0.000 0.544 44 P HA 0.182 nan 4.420 nan 0.000 0.267 44 P C -0.902 176.496 177.300 0.163 0.000 1.205 44 P CA -0.067 63.056 63.100 0.038 0.000 0.765 44 P CB 0.349 31.980 31.700 -0.115 0.000 0.828 45 K N 3.281 123.802 120.400 0.202 0.000 2.339 45 K HA 0.300 4.620 4.320 0.000 0.000 0.264 45 K C -0.458 176.240 176.600 0.164 0.000 0.986 45 K CA -1.079 55.314 56.287 0.176 0.000 0.866 45 K CB 1.293 33.853 32.500 0.100 0.000 1.103 45 K HN 0.358 nan 8.250 nan 0.000 0.441 46 L N 5.002 126.257 121.223 0.055 0.000 2.562 46 L HA 0.020 4.360 4.340 0.000 0.000 0.271 46 L C 0.555 177.392 176.870 -0.055 0.000 1.167 46 L CA 0.716 55.350 54.840 -0.342 0.000 0.917 46 L CB -0.063 41.669 42.059 -0.544 0.000 1.187 46 L HN 0.688 nan 8.230 nan 0.000 0.482 47 L N 5.441 126.646 121.223 -0.030 0.000 2.388 47 L HA 0.327 4.667 4.340 0.000 0.000 0.209 47 L C 0.236 177.255 176.870 0.248 0.000 1.061 47 L CA 0.200 55.128 54.840 0.147 0.000 0.834 47 L CB 0.163 42.356 42.059 0.224 0.000 1.029 47 L HN 0.480 nan 8.230 nan 0.000 0.473 48 I N -0.211 120.499 120.570 0.234 0.000 2.571 48 I HA 0.235 4.405 4.170 0.000 0.000 0.289 48 I C -1.383 174.898 176.117 0.273 0.000 1.115 48 I CA -0.834 60.648 61.300 0.304 0.000 1.045 48 I CB 2.199 40.480 38.000 0.467 0.000 1.238 48 I HN -0.060 nan 8.210 nan 0.000 0.424 49 Y N 4.425 124.792 120.300 0.110 0.000 2.536 49 Y HA 0.603 5.153 4.550 0.000 0.000 0.347 49 Y C 0.050 176.062 175.900 0.188 0.000 1.000 49 Y CA -1.618 56.566 58.100 0.139 0.000 1.051 49 Y CB 1.246 39.611 38.460 -0.159 0.000 1.259 49 Y HN 0.447 nan 8.280 nan 0.000 0.468 50 K N 2.663 123.261 120.400 0.330 0.000 3.162 50 K HA -0.191 4.129 4.320 0.000 0.000 0.268 50 K C 0.566 177.130 176.600 -0.060 0.000 1.062 50 K CA 0.834 57.117 56.287 -0.008 0.000 0.769 50 K CB -2.062 30.402 32.500 -0.059 0.000 1.274 50 K HN 1.110 nan 8.250 nan 0.000 0.478 51 V N -2.712 117.201 119.914 -0.001 0.000 0.489 51 V HA -0.467 3.653 4.120 0.000 0.000 0.092 51 V C 1.496 177.706 176.094 0.194 0.000 2.367 51 V CA 3.148 65.534 62.300 0.143 0.000 3.630 51 V CB -1.446 30.475 31.823 0.164 0.000 0.914 51 V HN 0.839 nan 8.190 nan 0.000 0.957 52 S N -1.604 114.125 115.700 0.049 0.000 2.687 52 S HA 0.238 4.708 4.470 0.000 0.000 0.247 52 S C 0.237 174.786 174.600 -0.084 0.000 1.050 52 S CA 0.115 58.325 58.200 0.018 0.000 1.063 52 S CB 0.147 63.354 63.200 0.011 0.000 1.039 52 S HN 0.658 nan 8.310 nan 0.000 0.580 53 N N 3.135 121.669 118.700 -0.278 0.000 2.420 53 N HA 0.177 4.917 4.740 0.000 0.000 0.262 53 N C -0.423 174.858 175.510 -0.382 0.000 1.144 53 N CA 0.055 52.811 53.050 -0.491 0.000 0.952 53 N CB 0.950 38.770 38.487 -1.112 0.000 1.081 53 N HN 0.423 nan 8.380 nan 0.000 0.480 54 R N 2.179 122.637 120.500 -0.070 0.000 2.389 54 R HA 0.139 4.479 4.340 0.000 0.000 0.295 54 R C -0.019 176.459 176.300 0.297 0.000 1.075 54 R CA -0.415 55.757 56.100 0.119 0.000 1.005 54 R CB 0.340 30.706 30.300 0.111 0.000 0.987 54 R HN 0.282 nan 8.270 nan 0.000 0.452 55 F N 2.099 122.171 119.950 0.203 0.000 2.435 55 F HA 0.131 4.658 4.527 -0.000 0.000 0.316 55 F C 0.465 176.326 175.800 0.102 0.000 1.220 55 F CA -0.197 57.943 58.000 0.232 0.000 1.241 55 F CB 1.056 40.139 39.000 0.138 0.000 1.234 55 F HN 0.439 nan 8.300 nan 0.000 0.569 56 S N 1.182 116.512 115.700 -0.616 0.000 2.533 56 S HA 0.412 4.882 4.470 0.000 0.000 0.282 56 S C 0.752 175.099 174.600 -0.422 0.000 1.304 56 S CA 0.514 58.413 58.200 -0.502 0.000 1.063 56 S CB -0.284 62.563 63.200 -0.588 0.000 0.881 56 S HN 1.487 nan 8.310 nan 0.000 0.493 57 G N 2.828 111.503 108.800 -0.209 0.000 2.176 57 G HA2 -0.209 3.751 3.960 0.000 0.000 0.253 57 G HA3 -0.209 3.751 3.960 0.000 0.000 0.253 57 G C -0.063 174.770 174.900 -0.112 0.000 0.979 57 G CA 0.062 45.073 45.100 -0.148 0.000 0.641 57 G HN 1.062 nan 8.290 nan 0.000 0.530 58 V N 2.878 122.736 119.914 -0.093 0.000 2.370 58 V HA 0.520 4.640 4.120 0.000 0.000 0.279 58 V C -0.958 175.106 176.094 -0.050 0.000 1.029 58 V CA -1.569 60.659 62.300 -0.121 0.000 0.870 58 V CB 1.417 33.193 31.823 -0.079 0.000 0.984 58 V HN 0.266 nan 8.190 nan 0.000 0.451 59 P HA 0.076 nan 4.420 nan 0.000 0.269 59 P C 0.023 177.436 177.300 0.188 0.000 1.215 59 P CA -0.112 63.047 63.100 0.098 0.000 0.780 59 P CB 0.738 32.537 31.700 0.164 0.000 0.898 60 D N 0.741 121.216 120.400 0.126 0.000 2.392 60 D HA -0.140 4.500 4.640 0.000 0.000 0.228 60 D C 1.401 177.758 176.300 0.095 0.000 1.003 60 D CA 0.786 54.844 54.000 0.098 0.000 0.917 60 D CB -0.415 40.412 40.800 0.044 0.000 0.890 60 D HN 0.305 nan 8.370 nan 0.000 0.532 61 R N -0.576 120.016 120.500 0.154 0.000 2.237 61 R HA 0.041 4.381 4.340 0.000 0.000 0.219 61 R C -0.134 176.053 176.300 -0.188 0.000 1.080 61 R CA 0.319 56.412 56.100 -0.012 0.000 0.995 61 R CB -0.186 30.095 30.300 -0.031 0.000 0.875 61 R HN 0.223 nan 8.270 nan 0.000 0.462 62 F N 0.366 120.256 119.950 -0.099 0.000 2.411 62 F HA 0.244 4.771 4.527 0.000 0.000 0.355 62 F C 0.584 176.270 175.800 -0.189 0.000 1.117 62 F CA -0.377 57.519 58.000 -0.174 0.000 1.139 62 F CB 1.460 40.494 39.000 0.057 0.000 1.120 62 F HN -0.244 nan 8.300 nan 0.000 0.493 63 S N 1.778 117.306 115.700 -0.287 0.000 2.638 63 S HA 0.934 5.404 4.470 0.000 0.000 0.302 63 S C -0.417 174.052 174.600 -0.219 0.000 1.096 63 S CA -0.502 57.578 58.200 -0.200 0.000 0.953 63 S CB 1.703 64.766 63.200 -0.229 0.000 1.107 63 S HN 0.907 nan 8.310 nan 0.000 0.503 64 G N 1.032 109.790 108.800 -0.071 0.000 2.753 64 G HA2 0.608 4.568 3.960 0.000 0.000 0.297 64 G HA3 0.608 4.568 3.960 0.000 0.000 0.297 64 G C -1.190 173.748 174.900 0.063 0.000 1.430 64 G CA -0.280 44.830 45.100 0.016 0.000 1.040 64 G HN 1.236 nan 8.290 nan 0.000 0.530 65 S N 0.107 115.880 115.700 0.122 0.000 2.565 65 S HA 0.955 5.425 4.470 0.000 0.000 0.269 65 S C -0.117 174.613 174.600 0.217 0.000 1.153 65 S CA -0.037 58.239 58.200 0.127 0.000 0.835 65 S CB 1.848 65.067 63.200 0.033 0.000 1.122 65 S HN 2.227 nan 8.310 nan 0.000 0.462 66 G N 0.164 109.055 108.800 0.151 0.000 2.494 66 G HA2 0.796 4.756 3.960 0.000 0.000 0.308 66 G HA3 0.796 4.756 3.960 0.000 0.000 0.308 66 G C -1.179 173.607 174.900 -0.191 0.000 1.263 66 G CA -0.109 44.972 45.100 -0.032 0.000 0.840 66 G HN 2.209 nan 8.290 nan 0.000 0.479 67 S N -2.202 113.175 115.700 -0.538 0.000 2.658 67 S HA 0.557 5.027 4.470 0.000 0.000 0.312 67 S C 0.929 175.312 174.600 -0.361 0.000 1.006 67 S CA 0.493 58.519 58.200 -0.289 0.000 0.855 67 S CB 0.968 64.061 63.200 -0.178 0.000 1.053 67 S HN 2.757 nan 8.310 nan 0.000 0.455 68 G N 3.239 111.973 108.800 -0.111 0.000 4.217 68 G HA2 -0.463 3.497 3.960 0.000 0.000 0.366 68 G HA3 -0.463 3.497 3.960 0.000 0.000 0.366 68 G C 1.074 175.984 174.900 0.016 0.000 1.707 68 G CA 2.317 47.403 45.100 -0.023 0.000 1.697 68 G HN 2.358 nan 8.290 nan 0.000 0.855 69 T N -2.916 111.560 114.554 -0.130 0.000 3.016 69 T HA 0.450 4.800 4.350 0.000 0.000 0.271 69 T C -0.008 174.579 174.700 -0.189 0.000 0.968 69 T CA 0.911 63.011 62.100 -0.000 0.000 0.891 69 T CB 0.793 69.688 68.868 0.043 0.000 1.149 69 T HN 0.326 nan 8.240 nan 0.000 0.524 70 D N 1.048 121.110 120.400 -0.563 0.000 2.303 70 D HA 0.618 5.258 4.640 0.000 0.000 0.236 70 D C -1.366 174.433 176.300 -0.835 0.000 1.068 70 D CA -0.186 53.544 54.000 -0.451 0.000 0.830 70 D CB 0.883 41.543 40.800 -0.233 0.000 1.109 70 D HN 0.250 nan 8.370 nan 0.000 0.496 71 F N 0.706 120.757 119.950 0.169 0.000 2.556 71 F HA 0.482 5.009 4.527 -0.000 0.000 0.314 71 F C 0.224 176.236 175.800 0.353 0.000 1.106 71 F CA -0.788 57.380 58.000 0.280 0.000 0.911 71 F CB 2.230 41.447 39.000 0.363 0.000 1.190 71 F HN -0.032 nan 8.300 nan 0.000 0.448 72 T N 3.173 117.945 114.554 0.364 0.000 2.824 72 T HA 0.457 4.807 4.350 0.000 0.000 0.282 72 T C -1.552 173.090 174.700 -0.098 0.000 0.993 72 T CA -0.485 61.696 62.100 0.135 0.000 0.967 72 T CB 1.254 70.133 68.868 0.019 0.000 0.960 72 T HN 0.370 nan 8.240 nan 0.000 0.441 73 F N 3.273 122.854 119.950 -0.615 0.000 2.458 73 F HA 0.649 5.176 4.527 0.000 0.000 0.336 73 F C -0.298 175.185 175.800 -0.530 0.000 1.114 73 F CA -0.808 56.633 58.000 -0.932 0.000 0.987 73 F CB 0.876 38.820 39.000 -1.759 0.000 1.130 73 F HN 0.327 nan 8.300 nan 0.000 0.458 74 K N 7.058 126.804 120.400 -1.090 0.000 2.375 74 K HA 0.626 4.946 4.320 0.000 0.000 0.249 74 K C -1.378 174.605 176.600 -1.027 0.000 0.942 74 K CA -0.841 54.945 56.287 -0.836 0.000 0.806 74 K CB 2.785 35.002 32.500 -0.472 0.000 1.227 74 K HN 0.582 nan 8.250 nan 0.000 0.430 75 I N 2.541 122.644 120.570 -0.778 0.000 2.466 75 I HA 0.022 4.192 4.170 0.000 0.000 0.279 75 I C 1.223 177.063 176.117 -0.460 0.000 1.033 75 I CA -0.319 60.521 61.300 -0.766 0.000 1.123 75 I CB 1.627 39.159 38.000 -0.780 0.000 1.237 75 I HN 0.766 nan 8.210 nan 0.000 0.460 76 S N 5.729 121.208 115.700 -0.369 0.000 2.414 76 S HA -0.139 4.331 4.470 0.000 0.000 0.225 76 S C 1.026 175.515 174.600 -0.185 0.000 1.041 76 S CA 0.937 58.998 58.200 -0.232 0.000 1.114 76 S CB -0.265 62.832 63.200 -0.173 0.000 1.064 76 S HN 0.606 nan 8.310 nan 0.000 0.420 77 R N 1.278 121.681 120.500 -0.161 0.000 2.233 77 R HA 0.549 4.889 4.340 0.000 0.000 0.334 77 R C -1.363 174.867 176.300 -0.118 0.000 1.037 77 R CA -0.383 55.650 56.100 -0.112 0.000 0.920 77 R CB 1.383 31.641 30.300 -0.069 0.000 1.137 77 R HN 0.155 nan 8.270 nan 0.000 0.492 78 V N 3.580 123.424 119.914 -0.117 0.000 2.529 78 V HA -0.031 4.089 4.120 0.000 0.000 0.292 78 V C 0.662 176.733 176.094 -0.038 0.000 1.028 78 V CA 0.629 62.872 62.300 -0.094 0.000 1.074 78 V CB 0.490 32.265 31.823 -0.081 0.000 0.958 78 V HN 0.708 nan 8.190 nan 0.000 0.481 79 E N 2.691 122.891 120.200 -0.000 0.000 2.264 79 E HA 0.619 4.969 4.350 0.000 0.000 0.260 79 E C 0.976 177.600 176.600 0.040 0.000 0.961 79 E CA -0.297 56.119 56.400 0.026 0.000 0.834 79 E CB 1.658 31.392 29.700 0.058 0.000 1.230 79 E HN 0.611 nan 8.360 nan 0.000 0.412 80 A N 1.087 123.922 122.820 0.026 0.000 1.933 80 A HA -0.171 4.149 4.320 0.000 0.000 0.218 80 A C 1.444 179.056 177.584 0.047 0.000 1.175 80 A CA 1.310 53.357 52.037 0.018 0.000 0.628 80 A CB -0.289 18.707 19.000 -0.006 0.000 0.814 80 A HN 0.531 nan 8.150 nan 0.000 0.444 81 E N 0.675 120.918 120.200 0.070 0.000 2.516 81 E HA -0.085 4.265 4.350 0.000 0.000 0.199 81 E C 0.298 176.991 176.600 0.155 0.000 1.069 81 E CA 0.524 56.979 56.400 0.091 0.000 0.876 81 E CB -0.284 29.467 29.700 0.085 0.000 0.843 81 E HN 0.573 nan 8.360 nan 0.000 0.530 82 D N 0.618 121.137 120.400 0.198 0.000 2.363 82 D HA -0.032 4.608 4.640 0.000 0.000 0.220 82 D C 0.854 177.342 176.300 0.314 0.000 0.994 82 D CA -0.052 54.145 54.000 0.327 0.000 0.890 82 D CB -0.065 40.907 40.800 0.287 0.000 0.906 82 D HN 0.122 nan 8.370 nan 0.000 0.530 83 L N 0.819 122.153 121.223 0.185 0.000 2.559 83 L HA 0.305 4.645 4.340 0.000 0.000 0.282 83 L C 0.719 177.672 176.870 0.137 0.000 1.232 83 L CA 1.119 56.047 54.840 0.147 0.000 0.885 83 L CB 0.024 42.124 42.059 0.068 0.000 1.131 83 L HN 0.230 nan 8.230 nan 0.000 0.498 84 G N 2.927 111.812 108.800 0.141 0.000 2.357 84 G HA2 0.251 4.211 3.960 0.000 0.000 0.289 84 G HA3 0.251 4.211 3.960 0.000 0.000 0.289 84 G C -1.817 173.133 174.900 0.082 0.000 1.302 84 G CA -0.477 44.667 45.100 0.073 0.000 0.936 84 G HN 0.673 nan 8.290 nan 0.000 0.513 85 V N 0.671 120.589 119.914 0.007 0.000 2.417 85 V HA 0.596 4.716 4.120 0.000 0.000 0.291 85 V C -0.867 175.118 176.094 -0.181 0.000 1.024 85 V CA -0.685 61.591 62.300 -0.040 0.000 0.861 85 V CB 1.103 32.888 31.823 -0.064 0.000 0.985 85 V HN 0.585 nan 8.190 nan 0.000 0.436 86 Y N 4.306 124.534 120.300 -0.120 0.000 2.323 86 Y HA 0.669 5.219 4.550 0.000 0.000 0.331 86 Y C -0.251 175.538 175.900 -0.184 0.000 1.092 86 Y CA -0.557 57.541 58.100 -0.005 0.000 1.150 86 Y CB 1.259 39.754 38.460 0.060 0.000 1.200 86 Y HN 0.498 nan 8.280 nan 0.000 0.472 87 F N 1.904 122.052 119.950 0.331 0.000 2.532 87 F HA 0.566 5.094 4.527 0.000 0.000 0.321 87 F C -0.045 175.904 175.800 0.249 0.000 1.089 87 F CA -1.266 56.900 58.000 0.277 0.000 0.926 87 F CB 1.204 40.329 39.000 0.208 0.000 1.168 87 F HN 0.563 nan 8.300 nan 0.000 0.459 88 c N 1.988 120.691 118.600 0.172 0.000 2.358 88 c HA 0.907 5.477 4.570 0.000 0.000 0.354 88 c C -0.880 173.196 174.090 -0.024 0.000 1.183 88 c CA -1.059 55.021 56.329 -0.414 0.000 2.150 88 c CB 1.051 42.940 42.510 -1.035 0.000 2.361 88 c HN 0.816 nan 8.230 nan 0.000 0.535 89 F N 2.475 122.200 119.950 -0.375 0.000 2.672 89 F HA 0.585 5.112 4.527 -0.000 0.000 0.311 89 F C -1.254 174.279 175.800 -0.444 0.000 1.113 89 F CA -0.402 57.352 58.000 -0.410 0.000 0.996 89 F CB 1.443 40.178 39.000 -0.443 0.000 1.286 89 F HN 0.910 nan 8.300 nan 0.000 0.441 90 Q N 1.810 121.027 119.800 -0.971 0.000 2.345 90 Q HA 0.651 4.991 4.340 0.000 0.000 0.268 90 Q C -0.717 174.591 176.000 -1.153 0.000 1.054 90 Q CA -0.206 55.028 55.803 -0.949 0.000 0.835 90 Q CB 1.899 30.327 28.738 -0.517 0.000 1.339 90 Q HN 0.665 nan 8.270 nan 0.000 0.447 91 T N -2.741 111.256 114.554 -0.927 0.000 3.288 91 T HA 0.198 4.548 4.350 0.000 0.000 0.293 91 T C 0.485 174.808 174.700 -0.629 0.000 1.008 91 T CA 0.094 61.507 62.100 -1.145 0.000 0.929 91 T CB 0.039 68.113 68.868 -1.324 0.000 1.152 91 T HN 0.536 nan 8.240 nan 0.000 0.517 92 T N 1.671 115.994 114.554 -0.386 0.000 2.812 92 T HA 0.041 4.391 4.350 0.000 0.000 0.264 92 T C 0.416 174.830 174.700 -0.477 0.000 1.042 92 T CA 0.990 62.869 62.100 -0.369 0.000 1.140 92 T CB -0.150 68.515 68.868 -0.338 0.000 0.870 92 T HN 0.556 nan 8.240 nan 0.000 0.445 93 H N 0.861 119.943 119.070 0.019 0.000 2.621 93 H HA 0.418 4.974 4.556 -0.000 0.000 0.360 93 H C -0.862 174.552 175.328 0.144 0.000 1.163 93 H CA -0.826 55.262 56.048 0.067 0.000 1.194 93 H CB 1.214 30.994 29.762 0.031 0.000 1.649 93 H HN 0.135 nan 8.280 nan 0.000 0.532 94 D N 3.077 123.588 120.400 0.184 0.000 2.177 94 D HA 0.216 4.856 4.640 0.000 0.000 0.247 94 D C -1.820 174.505 176.300 0.041 0.000 1.063 94 D CA -1.116 52.893 54.000 0.015 0.000 0.867 94 D CB 1.775 42.530 40.800 -0.075 0.000 1.168 94 D HN 0.330 nan 8.370 nan 0.000 0.445 95 P HA 0.198 nan 4.420 nan 0.000 0.282 95 P C -0.567 176.797 177.300 0.107 0.000 1.249 95 P CA -0.426 62.651 63.100 -0.038 0.000 0.806 95 P CB 0.812 32.505 31.700 -0.011 0.000 0.984 96 Y N 0.823 121.154 120.300 0.052 0.000 2.717 96 Y HA 0.119 4.669 4.550 0.000 0.000 0.330 96 Y C 1.390 177.364 175.900 0.123 0.000 1.217 96 Y CA -0.329 57.773 58.100 0.003 0.000 1.506 96 Y CB 0.290 38.780 38.460 0.050 0.000 1.268 96 Y HN 0.342 nan 8.280 nan 0.000 0.561 97 T N 0.839 115.500 114.554 0.179 0.000 2.908 97 T HA 0.642 4.992 4.350 0.000 0.000 0.290 97 T C -0.842 173.975 174.700 0.194 0.000 1.034 97 T CA -0.941 61.313 62.100 0.257 0.000 1.010 97 T CB 1.460 70.432 68.868 0.174 0.000 1.068 97 T HN 0.246 nan 8.240 nan 0.000 0.481 98 F N 0.161 120.241 119.950 0.215 0.000 2.497 98 F HA 0.740 5.267 4.527 -0.000 0.000 0.331 98 F C 1.109 176.995 175.800 0.144 0.000 1.060 98 F CA -0.873 57.246 58.000 0.197 0.000 0.989 98 F CB 1.153 40.193 39.000 0.065 0.000 1.245 98 F HN 0.938 nan 8.300 nan 0.000 0.486 99 G N -0.476 108.543 108.800 0.365 0.000 2.451 99 G HA2 0.424 4.384 3.960 0.000 0.000 0.303 99 G HA3 0.424 4.384 3.960 0.000 0.000 0.303 99 G C 0.891 175.979 174.900 0.312 0.000 1.166 99 G CA -0.342 44.911 45.100 0.254 0.000 0.884 99 G HN 0.917 nan 8.290 nan 0.000 0.514 100 G N -0.664 108.260 108.800 0.207 0.000 2.479 100 G HA2 0.387 4.347 3.960 0.000 0.000 0.220 100 G HA3 0.387 4.347 3.960 0.000 0.000 0.220 100 G C 1.085 176.073 174.900 0.146 0.000 1.115 100 G CA 1.114 46.323 45.100 0.181 0.000 0.757 100 G HN 2.067 nan 8.290 nan 0.000 0.560 101 G N -2.658 106.154 108.800 0.021 0.000 2.663 101 G HA2 0.207 4.167 3.960 0.000 0.000 0.686 101 G HA3 0.207 4.167 3.960 0.000 0.000 0.686 101 G C -0.627 174.139 174.900 -0.224 0.000 1.246 101 G CA -0.306 44.513 45.100 -0.468 0.000 0.795 101 G HN 0.670 nan 8.290 nan 0.000 0.627 102 T N 1.419 115.841 114.554 -0.220 0.000 2.890 102 T HA 0.487 4.837 4.350 0.000 0.000 0.295 102 T C 0.124 174.839 174.700 0.024 0.000 0.993 102 T CA -0.586 61.507 62.100 -0.013 0.000 0.979 102 T CB 1.459 70.388 68.868 0.102 0.000 0.967 102 T HN 0.691 nan 8.240 nan 0.000 0.441 103 K N 4.160 124.580 120.400 0.033 0.000 2.285 103 K HA 0.435 4.755 4.320 0.000 0.000 0.286 103 K C -0.565 176.108 176.600 0.122 0.000 1.072 103 K CA -0.545 55.788 56.287 0.077 0.000 0.913 103 K CB 0.426 32.964 32.500 0.063 0.000 1.067 103 K HN 0.510 nan 8.250 nan 0.000 0.479 104 L N 5.552 126.888 121.223 0.188 0.000 2.264 104 L HA 0.298 4.638 4.340 0.000 0.000 0.289 104 L C -0.803 176.160 176.870 0.155 0.000 1.044 104 L CA -0.142 54.804 54.840 0.177 0.000 0.807 104 L CB 0.596 42.808 42.059 0.254 0.000 1.192 104 L HN 0.685 nan 8.230 nan 0.000 0.425 105 E N 5.748 126.025 120.200 0.128 0.000 2.238 105 E HA 0.437 4.787 4.350 0.000 0.000 0.267 105 E C -1.139 175.530 176.600 0.114 0.000 0.887 105 E CA -1.071 55.412 56.400 0.138 0.000 0.769 105 E CB 2.356 32.171 29.700 0.191 0.000 1.187 105 E HN 0.336 nan 8.360 nan 0.000 0.416 106 I N 1.787 122.410 120.570 0.087 0.000 2.428 106 I HA 0.167 4.337 4.170 0.000 0.000 0.289 106 I C 0.193 176.333 176.117 0.037 0.000 1.019 106 I CA -0.588 60.732 61.300 0.033 0.000 1.351 106 I CB 0.476 38.458 38.000 -0.030 0.000 1.412 106 I HN 0.501 nan 8.210 nan 0.000 0.513 107 K N 6.691 127.099 120.400 0.014 0.000 2.299 107 K HA 0.372 4.692 4.320 0.000 0.000 0.268 107 K C -0.036 176.480 176.600 -0.140 0.000 1.075 107 K CA -0.558 55.744 56.287 0.025 0.000 0.936 107 K CB 1.077 33.629 32.500 0.086 0.000 1.228 107 K HN 0.565 nan 8.250 nan 0.000 0.454 108 R N 0.960 121.189 120.500 -0.452 0.000 2.981 108 R HA 0.694 5.034 4.340 0.000 0.000 0.228 108 R C -0.622 175.494 176.300 -0.308 0.000 1.421 108 R CA -0.901 54.957 56.100 -0.403 0.000 1.073 108 R CB 0.254 30.265 30.300 -0.482 0.000 1.568 108 R HN 0.320 nan 8.270 nan 0.000 0.514 109 A N 0.621 123.353 122.820 -0.146 0.000 2.371 109 A HA 0.261 4.581 4.320 0.000 0.000 0.257 109 A C -0.644 177.033 177.584 0.156 0.000 1.089 109 A CA -0.595 51.457 52.037 0.024 0.000 0.794 109 A CB -0.086 18.931 19.000 0.027 0.000 1.029 109 A HN 0.711 nan 8.150 nan 0.000 0.488 110 D N 0.421 120.990 120.400 0.282 0.000 2.449 110 D HA 0.400 5.040 4.640 0.000 0.000 0.236 110 D C 0.143 176.621 176.300 0.298 0.000 1.149 110 D CA 1.463 55.699 54.000 0.394 0.000 0.878 110 D CB 0.876 41.857 40.800 0.302 0.000 1.198 110 D HN 0.750 nan 8.370 nan 0.000 0.446 111 A N 0.659 123.689 122.820 0.350 0.000 2.488 111 A HA 0.656 4.976 4.320 0.000 0.000 0.298 111 A C -0.615 177.055 177.584 0.144 0.000 1.044 111 A CA -0.651 51.519 52.037 0.222 0.000 0.693 111 A CB 1.599 20.720 19.000 0.202 0.000 1.272 111 A HN 0.546 nan 8.150 nan 0.000 0.402 112 A N 3.079 125.943 122.820 0.073 0.000 2.322 112 A HA 0.791 5.111 4.320 0.000 0.000 0.269 112 A C -2.328 175.248 177.584 -0.014 0.000 1.094 112 A CA -1.414 50.602 52.037 -0.036 0.000 0.807 112 A CB -0.126 18.880 19.000 0.011 0.000 1.047 112 A HN 0.604 nan 8.150 nan 0.000 0.487 113 P HA 0.244 nan 4.420 nan 0.000 0.282 113 P C -0.659 176.650 177.300 0.015 0.000 1.249 113 P CA -0.065 63.031 63.100 -0.008 0.000 0.806 113 P CB 0.983 32.521 31.700 -0.271 0.000 0.984 114 T N 2.114 116.715 114.554 0.077 0.000 2.762 114 T HA 0.272 4.622 4.350 0.000 0.000 0.303 114 T C 0.265 175.010 174.700 0.074 0.000 0.977 114 T CA -0.283 61.854 62.100 0.063 0.000 0.961 114 T CB -0.008 68.906 68.868 0.077 0.000 0.944 114 T HN 0.097 nan 8.240 nan 0.000 0.481 115 V N 4.045 123.977 119.914 0.030 0.000 2.509 115 V HA 0.683 4.803 4.120 0.000 0.000 0.284 115 V C 0.316 176.428 176.094 0.029 0.000 1.047 115 V CA -0.742 61.574 62.300 0.027 0.000 0.952 115 V CB 1.330 33.126 31.823 -0.046 0.000 0.988 115 V HN 0.996 nan 8.190 nan 0.000 0.469 116 S N 4.733 120.473 115.700 0.067 0.000 2.575 116 S HA 0.735 5.205 4.470 0.000 0.000 0.278 116 S C -1.007 173.524 174.600 -0.115 0.000 1.139 116 S CA -0.632 57.546 58.200 -0.036 0.000 0.954 116 S CB 1.754 64.979 63.200 0.043 0.000 1.054 116 S HN 0.711 nan 8.310 nan 0.000 0.483 117 I N 2.638 123.038 120.570 -0.283 0.000 2.493 117 I HA 0.740 4.910 4.170 0.000 0.000 0.298 117 I C -1.840 173.996 176.117 -0.468 0.000 0.998 117 I CA -1.250 59.954 61.300 -0.159 0.000 1.137 117 I CB 1.004 39.043 38.000 0.065 0.000 1.310 117 I HN 0.718 nan 8.210 nan 0.000 0.445 118 F N 6.673 126.608 119.950 -0.025 0.000 2.529 118 F HA 0.591 5.118 4.527 0.000 0.000 0.320 118 F C -2.329 173.310 175.800 -0.268 0.000 1.118 118 F CA -2.355 55.556 58.000 -0.147 0.000 0.915 118 F CB 1.237 40.158 39.000 -0.131 0.000 1.161 118 F HN 0.258 nan 8.300 nan 0.000 0.445 119 P HA 0.273 nan 4.420 nan 0.000 0.274 119 P C -2.601 174.522 177.300 -0.295 0.000 1.256 119 P CA -1.269 61.421 63.100 -0.684 0.000 0.795 119 P CB 0.215 31.362 31.700 -0.921 0.000 1.038 120 P HA 0.047 nan 4.420 nan 0.000 0.269 120 P C -0.253 176.938 177.300 -0.182 0.000 1.209 120 P CA 0.103 63.016 63.100 -0.313 0.000 0.776 120 P CB 0.138 31.497 31.700 -0.569 0.000 0.876 121 S N 0.618 116.239 115.700 -0.130 0.000 2.572 121 S HA 0.019 4.489 4.470 0.000 0.000 0.279 121 S C 1.540 176.105 174.600 -0.059 0.000 1.341 121 S CA -0.120 58.033 58.200 -0.078 0.000 1.043 121 S CB 0.642 63.803 63.200 -0.064 0.000 0.887 121 S HN 0.419 nan 8.310 nan 0.000 0.516 122 S N 0.913 116.593 115.700 -0.033 0.000 2.400 122 S HA -0.179 4.291 4.470 0.000 0.000 0.232 122 S C 1.836 176.428 174.600 -0.014 0.000 1.025 122 S CA 1.544 59.736 58.200 -0.013 0.000 0.993 122 S CB -0.642 62.555 63.200 -0.005 0.000 0.808 122 S HN 0.912 nan 8.310 nan 0.000 0.478 123 E N 0.039 120.226 120.200 -0.022 0.000 2.250 123 E HA -0.089 4.261 4.350 0.000 0.000 0.192 123 E C 2.100 178.685 176.600 -0.027 0.000 0.986 123 E CA 0.556 56.944 56.400 -0.020 0.000 0.849 123 E CB -0.501 29.188 29.700 -0.019 0.000 0.797 123 E HN 0.661 nan 8.360 nan 0.000 0.482 124 Q N 1.157 120.931 119.800 -0.042 0.000 2.167 124 Q HA -0.094 4.246 4.340 0.000 0.000 0.202 124 Q C 2.243 178.218 176.000 -0.042 0.000 0.970 124 Q CA 0.916 56.688 55.803 -0.051 0.000 0.855 124 Q CB -0.017 28.673 28.738 -0.080 0.000 0.911 124 Q HN 0.394 nan 8.270 nan 0.000 0.438 125 L N 0.555 121.756 121.223 -0.037 0.000 2.017 125 L HA -0.151 4.189 4.340 0.000 0.000 0.208 125 L C 2.537 179.410 176.870 0.006 0.000 1.073 125 L CA 1.729 56.565 54.840 -0.008 0.000 0.745 125 L CB -0.771 41.301 42.059 0.021 0.000 0.894 125 L HN 0.400 nan 8.230 nan 0.000 0.432 126 T N -4.686 109.870 114.554 0.002 0.000 3.155 126 T HA -0.043 4.307 4.350 0.000 0.000 0.264 126 T C 1.145 175.845 174.700 -0.000 0.000 1.160 126 T CA 0.751 62.854 62.100 0.004 0.000 1.075 126 T CB -0.140 68.729 68.868 0.002 0.000 0.921 126 T HN 0.136 nan 8.240 nan 0.000 0.533 127 S N 0.076 115.772 115.700 -0.006 0.000 2.711 127 S HA 0.562 5.032 4.470 0.000 0.000 0.247 127 S C 1.587 176.182 174.600 -0.008 0.000 1.079 127 S CA -0.298 57.897 58.200 -0.009 0.000 1.050 127 S CB 0.282 63.473 63.200 -0.015 0.000 0.885 127 S HN 0.820 nan 8.310 nan 0.000 0.498 128 G N 1.099 109.898 108.800 -0.001 0.000 2.304 128 G HA2 -0.215 3.745 3.960 0.000 0.000 0.252 128 G HA3 -0.215 3.745 3.960 0.000 0.000 0.252 128 G C 0.359 175.259 174.900 -0.001 0.000 1.014 128 G CA -0.023 45.079 45.100 0.003 0.000 0.619 128 G HN 0.905 nan 8.290 nan 0.000 0.525 129 G N -0.995 107.794 108.800 -0.018 0.000 2.685 129 G HA2 0.880 4.840 3.960 0.000 0.000 0.298 129 G HA3 0.880 4.840 3.960 0.000 0.000 0.298 129 G C -0.625 174.232 174.900 -0.072 0.000 1.277 129 G CA 0.052 45.131 45.100 -0.034 0.000 0.986 129 G HN 1.681 nan 8.290 nan 0.000 0.487 130 A N 0.045 122.797 122.820 -0.114 0.000 2.476 130 A HA 0.709 5.029 4.320 0.000 0.000 0.280 130 A C -0.514 176.911 177.584 -0.266 0.000 1.081 130 A CA -0.421 51.464 52.037 -0.252 0.000 0.753 130 A CB 1.342 20.128 19.000 -0.357 0.000 1.248 130 A HN 0.753 nan 8.150 nan 0.000 0.424 131 S N 1.044 116.586 115.700 -0.264 0.000 2.478 131 S HA 0.560 5.030 4.470 0.000 0.000 0.312 131 S C -0.328 174.138 174.600 -0.222 0.000 1.094 131 S CA -0.472 57.596 58.200 -0.219 0.000 1.081 131 S CB 1.477 64.582 63.200 -0.157 0.000 1.007 131 S HN 0.651 nan 8.310 nan 0.000 0.475 132 V N 4.512 124.312 119.914 -0.191 0.000 2.350 132 V HA 0.414 4.534 4.120 0.000 0.000 0.276 132 V C 0.008 176.128 176.094 0.044 0.000 1.028 132 V CA -0.529 61.755 62.300 -0.028 0.000 0.860 132 V CB 1.161 33.055 31.823 0.119 0.000 0.990 132 V HN 0.659 nan 8.190 nan 0.000 0.453 133 V N 3.753 123.722 119.914 0.090 0.000 2.834 133 V HA 0.585 4.705 4.120 0.000 0.000 0.313 133 V C -0.147 176.040 176.094 0.154 0.000 1.060 133 V CA -0.491 61.821 62.300 0.020 0.000 0.989 133 V CB 1.974 33.626 31.823 -0.285 0.000 1.041 133 V HN 0.976 nan 8.190 nan 0.000 0.459 134 c N 4.104 122.706 118.600 0.003 0.000 2.716 134 c HA 0.660 5.230 4.570 0.000 0.000 0.366 134 c C -1.246 172.786 174.090 -0.096 0.000 1.073 134 c CA -0.729 55.605 56.329 0.010 0.000 1.260 134 c CB 0.023 42.540 42.510 0.013 0.000 1.755 134 c HN 0.642 nan 8.230 nan 0.000 0.475 135 F N 5.422 125.508 119.950 0.227 0.000 2.421 135 F HA 0.731 5.258 4.527 -0.000 0.000 0.337 135 F C -0.001 175.847 175.800 0.080 0.000 1.105 135 F CA -0.978 57.108 58.000 0.143 0.000 1.049 135 F CB 1.380 40.488 39.000 0.180 0.000 1.139 135 F HN 0.273 nan 8.300 nan 0.000 0.479 136 L N 4.637 126.021 121.223 0.267 0.000 2.366 136 L HA 0.383 4.723 4.340 0.000 0.000 0.266 136 L C -0.541 176.521 176.870 0.319 0.000 1.010 136 L CA -0.353 54.578 54.840 0.150 0.000 0.879 136 L CB 0.429 42.444 42.059 -0.073 0.000 1.228 136 L HN 0.445 nan 8.230 nan 0.000 0.439 137 N N 2.236 121.096 118.700 0.266 0.000 2.456 137 N HA 0.300 5.040 4.740 0.000 0.000 0.296 137 N C -0.342 175.320 175.510 0.253 0.000 1.102 137 N CA -0.729 52.461 53.050 0.235 0.000 0.924 137 N CB 1.158 39.714 38.487 0.114 0.000 1.186 137 N HN 0.406 nan 8.380 nan 0.000 0.492 138 N N 0.106 118.899 118.700 0.154 0.000 2.607 138 N HA -0.221 4.519 4.740 0.000 0.000 0.285 138 N C -1.205 174.414 175.510 0.182 0.000 1.151 138 N CA 0.746 53.846 53.050 0.084 0.000 0.749 138 N CB -1.419 37.103 38.487 0.058 0.000 0.923 138 N HN 0.467 nan 8.380 nan 0.000 0.552 139 F N -1.539 118.486 119.950 0.124 0.000 2.679 139 F HA 0.888 5.415 4.527 -0.000 0.000 0.341 139 F C -0.491 175.501 175.800 0.319 0.000 1.095 139 F CA -1.519 56.534 58.000 0.088 0.000 1.004 139 F CB 1.392 40.309 39.000 -0.139 0.000 1.388 139 F HN 0.059 nan 8.300 nan 0.000 0.505 140 Y N 1.139 121.691 120.300 0.420 0.000 2.465 140 Y HA 0.427 4.977 4.550 -0.000 0.000 0.323 140 Y C -3.025 173.220 175.900 0.575 0.000 1.191 140 Y CA -1.901 56.463 58.100 0.441 0.000 1.082 140 Y CB 2.201 40.811 38.460 0.250 0.000 1.334 140 Y HN 0.537 nan 8.280 nan 0.000 0.449 141 P HA 0.114 nan 4.420 nan 0.000 0.277 141 P C -0.044 177.230 177.300 -0.043 0.000 1.276 141 P CA -0.118 62.535 63.100 -0.745 0.000 0.788 141 P CB 1.324 32.664 31.700 -0.600 0.000 1.114 142 K N -0.510 119.684 120.400 -0.344 0.000 2.152 142 K HA -0.116 4.204 4.320 0.000 0.000 0.206 142 K C -0.030 176.622 176.600 0.087 0.000 1.048 142 K CA 1.157 57.219 56.287 -0.375 0.000 0.933 142 K CB -0.464 31.370 32.500 -1.110 0.000 0.721 142 K HN 0.405 nan 8.250 nan 0.000 0.447 143 D N 0.794 121.178 120.400 -0.027 0.000 2.458 143 D HA 0.143 4.783 4.640 0.000 0.000 0.243 143 D C -0.241 176.164 176.300 0.175 0.000 1.146 143 D CA 0.649 54.659 54.000 0.015 0.000 0.877 143 D CB 0.872 41.618 40.800 -0.089 0.000 1.176 143 D HN 0.235 nan 8.370 nan 0.000 0.461 144 I N 1.447 122.163 120.570 0.244 0.000 2.746 144 I HA 0.135 4.305 4.170 0.000 0.000 0.290 144 I C -1.748 174.487 176.117 0.196 0.000 1.600 144 I CA -0.694 60.728 61.300 0.203 0.000 1.019 144 I CB 1.569 39.647 38.000 0.130 0.000 1.426 144 I HN 0.129 nan 8.210 nan 0.000 0.460 145 N N 5.229 123.981 118.700 0.087 0.000 2.370 145 N HA 0.659 5.399 4.740 0.000 0.000 0.303 145 N C -1.443 174.077 175.510 0.017 0.000 1.103 145 N CA -0.407 52.690 53.050 0.078 0.000 0.848 145 N CB 2.811 41.327 38.487 0.048 0.000 1.235 145 N HN 0.230 nan 8.380 nan 0.000 0.496 146 V N 1.622 121.557 119.914 0.035 0.000 2.483 146 V HA 0.343 4.463 4.120 0.000 0.000 0.297 146 V C 0.042 176.134 176.094 -0.003 0.000 1.027 146 V CA -0.757 61.520 62.300 -0.038 0.000 0.855 146 V CB 1.939 33.756 31.823 -0.010 0.000 0.995 146 V HN 0.508 nan 8.190 nan 0.000 0.424 147 K N 2.824 123.153 120.400 -0.119 0.000 2.123 147 K HA 0.621 4.941 4.320 0.000 0.000 0.248 147 K C -1.760 174.716 176.600 -0.206 0.000 0.969 147 K CA -0.591 55.666 56.287 -0.051 0.000 0.882 147 K CB 1.636 34.100 32.500 -0.061 0.000 1.080 147 K HN 0.621 nan 8.250 nan 0.000 0.441 148 W N 2.281 123.570 121.300 -0.019 0.000 2.687 148 W HA 0.350 5.010 4.660 0.000 0.000 0.328 148 W C -0.804 175.684 176.519 -0.051 0.000 1.012 148 W CA -0.584 56.748 57.345 -0.021 0.000 1.262 148 W CB 1.491 30.951 29.460 0.000 0.000 1.331 148 W HN 0.233 nan 8.180 nan 0.000 0.433 149 K N 3.961 124.424 120.400 0.106 0.000 2.206 149 K HA 0.642 4.962 4.320 0.000 0.000 0.264 149 K C -0.614 175.934 176.600 -0.087 0.000 0.967 149 K CA -0.774 55.509 56.287 -0.007 0.000 0.844 149 K CB 1.926 34.386 32.500 -0.067 0.000 1.099 149 K HN 0.364 nan 8.250 nan 0.000 0.441 150 I N 3.241 123.695 120.570 -0.194 0.000 2.390 150 I HA 0.080 4.250 4.170 0.000 0.000 0.283 150 I C -0.498 175.368 176.117 -0.418 0.000 1.016 150 I CA -0.279 60.751 61.300 -0.449 0.000 1.151 150 I CB 1.266 38.968 38.000 -0.496 0.000 1.293 150 I HN 0.693 nan 8.210 nan 0.000 0.458 151 D N 5.413 125.581 120.400 -0.387 0.000 2.772 151 D HA -0.196 4.444 4.640 0.000 0.000 0.233 151 D C 1.094 177.302 176.300 -0.154 0.000 1.143 151 D CA 1.614 55.479 54.000 -0.225 0.000 0.700 151 D CB -0.718 39.997 40.800 -0.141 0.000 1.076 151 D HN 1.117 nan 8.370 nan 0.000 0.430 152 G N -1.008 107.702 108.800 -0.150 0.000 2.358 152 G HA2 -0.292 3.668 3.960 0.000 0.000 0.224 152 G HA3 -0.292 3.668 3.960 0.000 0.000 0.224 152 G C 0.378 175.226 174.900 -0.088 0.000 1.073 152 G CA 0.661 45.701 45.100 -0.101 0.000 0.635 152 G HN 0.891 nan 8.290 nan 0.000 0.509 153 S N 0.905 116.543 115.700 -0.104 0.000 2.565 153 S HA 0.500 4.970 4.470 0.000 0.000 0.276 153 S C 0.281 174.843 174.600 -0.062 0.000 1.326 153 S CA 0.593 58.745 58.200 -0.079 0.000 1.045 153 S CB 1.325 64.471 63.200 -0.090 0.000 0.918 153 S HN 0.764 nan 8.310 nan 0.000 0.505 154 E N 2.280 122.464 120.200 -0.027 0.000 2.338 154 E HA 0.300 4.650 4.350 0.000 0.000 0.272 154 E C -0.477 176.134 176.600 0.018 0.000 1.029 154 E CA -0.203 56.203 56.400 0.011 0.000 0.872 154 E CB 0.583 30.294 29.700 0.018 0.000 1.015 154 E HN 0.439 nan 8.360 nan 0.000 0.417 155 R N 3.181 123.718 120.500 0.061 0.000 2.407 155 R HA 0.150 4.490 4.340 0.000 0.000 0.298 155 R C -0.116 176.222 176.300 0.062 0.000 1.166 155 R CA -0.069 56.054 56.100 0.039 0.000 1.006 155 R CB 0.214 30.525 30.300 0.018 0.000 1.145 155 R HN 0.765 nan 8.270 nan 0.000 0.538 156 Q N 1.491 121.318 119.800 0.046 0.000 2.356 156 Q HA 0.170 4.510 4.340 0.000 0.000 0.205 156 Q C -0.556 175.453 176.000 0.015 0.000 0.901 156 Q CA 0.031 55.865 55.803 0.053 0.000 0.938 156 Q CB 0.369 29.141 28.738 0.057 0.000 1.081 156 Q HN 0.349 nan 8.270 nan 0.000 0.517 157 N N 1.325 120.021 118.700 -0.006 0.000 2.419 157 N HA 0.298 5.038 4.740 0.000 0.000 0.264 157 N C 0.179 175.659 175.510 -0.050 0.000 1.031 157 N CA 0.563 53.603 53.050 -0.017 0.000 0.951 157 N CB 1.490 39.971 38.487 -0.009 0.000 1.101 157 N HN 0.416 nan 8.380 nan 0.000 0.488 158 G N 0.556 109.324 108.800 -0.055 0.000 2.131 158 G HA2 -0.215 3.745 3.960 0.000 0.000 0.201 158 G HA3 -0.215 3.745 3.960 0.000 0.000 0.201 158 G C -0.469 174.342 174.900 -0.148 0.000 1.000 158 G CA -0.395 44.653 45.100 -0.087 0.000 0.680 158 G HN 0.453 nan 8.290 nan 0.000 0.514 159 V N 1.037 120.873 119.914 -0.129 0.000 2.513 159 V HA 0.772 4.892 4.120 0.000 0.000 0.299 159 V C 0.468 176.534 176.094 -0.047 0.000 1.035 159 V CA -0.724 61.476 62.300 -0.167 0.000 0.889 159 V CB 1.916 33.650 31.823 -0.149 0.000 0.988 159 V HN 0.301 nan 8.190 nan 0.000 0.440 160 L N 4.773 125.974 121.223 -0.037 0.000 2.365 160 L HA 0.664 5.004 4.340 0.000 0.000 0.273 160 L C -0.698 176.206 176.870 0.057 0.000 1.000 160 L CA -0.576 54.281 54.840 0.028 0.000 0.819 160 L CB 2.249 44.317 42.059 0.014 0.000 1.284 160 L HN 0.604 nan 8.230 nan 0.000 0.418 161 N N 1.200 119.965 118.700 0.108 0.000 2.240 161 N HA 0.518 5.258 4.740 0.000 0.000 0.302 161 N C -1.363 174.235 175.510 0.147 0.000 1.106 161 N CA -0.511 52.568 53.050 0.050 0.000 0.778 161 N CB 2.431 40.926 38.487 0.013 0.000 1.431 161 N HN 0.396 nan 8.380 nan 0.000 0.479 162 S N 0.688 116.399 115.700 0.017 0.000 2.575 162 S HA 0.532 5.002 4.470 0.000 0.000 0.278 162 S C -1.662 173.049 174.600 0.185 0.000 1.139 162 S CA -0.724 57.620 58.200 0.240 0.000 0.954 162 S CB 0.768 64.073 63.200 0.175 0.000 1.054 162 S HN 0.413 nan 8.310 nan 0.000 0.483 163 W N 3.523 124.915 121.300 0.153 0.000 2.551 163 W HA 0.336 4.996 4.660 -0.000 0.000 0.330 163 W C 0.699 177.315 176.519 0.161 0.000 1.063 163 W CA -0.857 56.597 57.345 0.182 0.000 1.222 163 W CB 1.818 31.378 29.460 0.167 0.000 1.349 163 W HN 0.746 nan 8.180 nan 0.000 0.536 164 T N -1.088 113.674 114.554 0.346 0.000 2.816 164 T HA 0.139 4.489 4.350 0.000 0.000 0.282 164 T C 0.175 175.029 174.700 0.256 0.000 0.993 164 T CA -0.708 61.525 62.100 0.222 0.000 0.994 164 T CB 1.365 70.301 68.868 0.113 0.000 1.025 164 T HN 0.237 nan 8.240 nan 0.000 0.529 165 D N 0.749 121.239 120.400 0.150 0.000 2.360 165 D HA 0.063 4.703 4.640 0.000 0.000 0.242 165 D C 0.516 176.790 176.300 -0.043 0.000 1.184 165 D CA -0.126 53.943 54.000 0.116 0.000 0.930 165 D CB 0.557 41.400 40.800 0.073 0.000 1.161 165 D HN 0.547 nan 8.370 nan 0.000 0.447 166 Q N 0.650 120.324 119.800 -0.210 0.000 2.349 166 Q HA -0.058 4.282 4.340 0.000 0.000 0.287 166 Q C -0.540 175.317 176.000 -0.238 0.000 1.044 166 Q CA 0.448 55.946 55.803 -0.508 0.000 0.918 166 Q CB 0.520 29.006 28.738 -0.420 0.000 1.242 166 Q HN 0.326 nan 8.270 nan 0.000 0.405 167 D N -0.045 120.214 120.400 -0.235 0.000 2.389 167 D HA -0.012 4.628 4.640 0.000 0.000 0.247 167 D C 0.459 176.704 176.300 -0.092 0.000 1.128 167 D CA 0.079 54.004 54.000 -0.124 0.000 0.884 167 D CB 0.788 41.524 40.800 -0.108 0.000 1.194 167 D HN 0.448 nan 8.370 nan 0.000 0.441 168 S N 2.888 118.558 115.700 -0.050 0.000 2.650 168 S HA 0.062 4.532 4.470 0.000 0.000 0.219 168 S C 1.030 175.618 174.600 -0.020 0.000 0.960 168 S CA 0.040 58.226 58.200 -0.023 0.000 0.925 168 S CB 0.166 63.366 63.200 -0.000 0.000 0.775 168 S HN 0.365 nan 8.310 nan 0.000 0.525 169 K N 1.445 121.824 120.400 -0.034 0.000 2.410 169 K HA 0.118 4.438 4.320 0.000 0.000 0.204 169 K C 0.834 177.410 176.600 -0.039 0.000 1.268 169 K CA 1.268 57.539 56.287 -0.027 0.000 0.896 169 K CB -0.281 32.206 32.500 -0.022 0.000 1.401 169 K HN 0.522 nan 8.250 nan 0.000 0.479 170 D N -0.282 120.086 120.400 -0.052 0.000 2.398 170 D HA 0.073 4.713 4.640 0.000 0.000 0.210 170 D C -0.186 176.057 176.300 -0.096 0.000 1.094 170 D CA 0.092 54.057 54.000 -0.059 0.000 0.839 170 D CB 0.376 41.152 40.800 -0.040 0.000 0.963 170 D HN -0.100 nan 8.370 nan 0.000 0.506 171 S N -0.518 115.112 115.700 -0.117 0.000 3.587 171 S HA -0.173 4.297 4.470 0.000 0.000 0.337 171 S C 0.506 174.987 174.600 -0.198 0.000 1.119 171 S CA 1.031 59.129 58.200 -0.170 0.000 0.976 171 S CB -2.579 60.514 63.200 -0.177 0.000 0.922 171 S HN 0.848 nan 8.310 nan 0.000 0.503 172 T N -1.707 112.747 114.554 -0.167 0.000 2.923 172 T HA 0.774 5.124 4.350 0.000 0.000 0.281 172 T C -0.337 174.178 174.700 -0.309 0.000 0.995 172 T CA -0.690 61.348 62.100 -0.104 0.000 0.985 172 T CB 1.089 69.934 68.868 -0.039 0.000 1.114 172 T HN 0.159 nan 8.240 nan 0.000 0.548 173 Y N -0.660 119.464 120.300 -0.293 0.000 2.549 173 Y HA 0.659 5.209 4.550 -0.000 0.000 0.339 173 Y C 0.499 175.989 175.900 -0.683 0.000 1.053 173 Y CA -0.733 57.123 58.100 -0.408 0.000 1.105 173 Y CB 2.626 40.846 38.460 -0.400 0.000 1.258 173 Y HN 0.770 nan 8.280 nan 0.000 0.478 174 S N 2.544 118.196 115.700 -0.079 0.000 2.599 174 S HA 0.676 5.146 4.470 0.000 0.000 0.287 174 S C -1.317 173.401 174.600 0.197 0.000 1.105 174 S CA -0.887 57.373 58.200 0.099 0.000 0.899 174 S CB 1.929 65.172 63.200 0.070 0.000 1.100 174 S HN 0.608 nan 8.310 nan 0.000 0.482 175 M N 2.001 121.743 119.600 0.236 0.000 2.484 175 M HA 0.523 5.003 4.480 0.000 0.000 0.289 175 M C -1.533 174.787 176.300 0.033 0.000 1.206 175 M CA -0.372 54.853 55.300 -0.125 0.000 0.892 175 M CB 2.207 34.483 32.600 -0.541 0.000 1.712 175 M HN 0.673 nan 8.290 nan 0.000 0.462 176 S N 1.630 117.332 115.700 0.003 0.000 2.482 176 S HA 0.661 5.131 4.470 0.000 0.000 0.303 176 S C -1.290 173.321 174.600 0.018 0.000 1.091 176 S CA -0.377 57.919 58.200 0.161 0.000 1.057 176 S CB 1.673 65.046 63.200 0.289 0.000 1.031 176 S HN 0.686 nan 8.310 nan 0.000 0.485 177 S N 2.846 118.586 115.700 0.067 0.000 2.561 177 S HA 0.676 5.146 4.470 0.000 0.000 0.303 177 S C -1.124 173.589 174.600 0.187 0.000 1.110 177 S CA -0.417 57.886 58.200 0.171 0.000 1.034 177 S CB 1.080 64.491 63.200 0.352 0.000 1.010 177 S HN 0.740 nan 8.310 nan 0.000 0.482 178 T N 5.118 119.684 114.554 0.021 0.000 2.809 178 T HA 0.416 4.766 4.350 0.000 0.000 0.284 178 T C -0.971 173.516 174.700 -0.356 0.000 0.992 178 T CA -0.429 61.592 62.100 -0.132 0.000 0.957 178 T CB 1.044 69.855 68.868 -0.096 0.000 0.942 178 T HN 0.500 nan 8.240 nan 0.000 0.439 179 L N 4.161 124.993 121.223 -0.652 0.000 2.264 179 L HA 0.539 4.879 4.340 0.000 0.000 0.287 179 L C -0.157 176.479 176.870 -0.391 0.000 1.039 179 L CA 0.149 54.529 54.840 -0.766 0.000 0.829 179 L CB 0.522 41.736 42.059 -1.408 0.000 1.211 179 L HN 0.528 nan 8.230 nan 0.000 0.427 180 T N 6.345 120.746 114.554 -0.255 0.000 2.837 180 T HA 0.736 5.086 4.350 0.000 0.000 0.285 180 T C -0.217 174.421 174.700 -0.103 0.000 0.984 180 T CA -0.180 61.824 62.100 -0.160 0.000 1.049 180 T CB 0.847 69.645 68.868 -0.116 0.000 0.947 180 T HN 0.520 nan 8.240 nan 0.000 0.472 181 L N 1.344 122.527 121.223 -0.067 0.000 2.502 181 L HA 0.605 4.945 4.340 0.000 0.000 0.253 181 L C 0.464 177.340 176.870 0.010 0.000 1.070 181 L CA -1.385 53.457 54.840 0.003 0.000 0.871 181 L CB 2.093 44.203 42.059 0.085 0.000 1.487 181 L HN 0.617 nan 8.230 nan 0.000 0.408 182 T N -3.414 111.170 114.554 0.050 0.000 2.874 182 T HA 0.226 4.576 4.350 0.000 0.000 0.281 182 T C 0.698 175.455 174.700 0.094 0.000 0.994 182 T CA -0.628 61.501 62.100 0.049 0.000 1.015 182 T CB 1.815 70.712 68.868 0.049 0.000 1.028 182 T HN 0.694 nan 8.240 nan 0.000 0.523 183 K N 0.321 120.769 120.400 0.081 0.000 2.002 183 K HA -0.189 4.131 4.320 0.000 0.000 0.209 183 K C 1.508 178.209 176.600 0.168 0.000 1.048 183 K CA 1.864 58.232 56.287 0.135 0.000 0.930 183 K CB -0.366 32.187 32.500 0.089 0.000 0.714 183 K HN 0.611 nan 8.250 nan 0.000 0.438 184 D N 0.628 121.090 120.400 0.104 0.000 2.106 184 D HA -0.229 4.411 4.640 0.000 0.000 0.191 184 D C 1.817 178.173 176.300 0.093 0.000 0.997 184 D CA 1.463 55.509 54.000 0.078 0.000 0.834 184 D CB -0.218 40.612 40.800 0.049 0.000 0.956 184 D HN 0.458 nan 8.370 nan 0.000 0.448 185 E N -0.769 119.509 120.200 0.130 0.000 2.077 185 E HA -0.234 4.116 4.350 0.000 0.000 0.193 185 E C 2.178 178.946 176.600 0.280 0.000 0.989 185 E CA 0.645 57.151 56.400 0.176 0.000 0.800 185 E CB -0.228 29.590 29.700 0.197 0.000 0.746 185 E HN 0.296 nan 8.360 nan 0.000 0.452 186 Y N 1.764 122.169 120.300 0.176 0.000 2.114 186 Y HA -0.231 4.319 4.550 -0.000 0.000 0.282 186 Y C 1.861 177.895 175.900 0.222 0.000 1.165 186 Y CA 2.287 60.526 58.100 0.231 0.000 1.148 186 Y CB -0.303 38.209 38.460 0.088 0.000 0.972 186 Y HN 0.101 nan 8.280 nan 0.000 0.504 187 E N -0.333 119.869 120.200 0.004 0.000 2.153 187 E HA -0.218 4.132 4.350 0.000 0.000 0.194 187 E C 2.118 178.644 176.600 -0.124 0.000 0.988 187 E CA 1.101 57.434 56.400 -0.112 0.000 0.811 187 E CB -0.122 29.570 29.700 -0.012 0.000 0.746 187 E HN 0.509 nan 8.360 nan 0.000 0.466 188 R N -0.114 120.306 120.500 -0.134 0.000 2.241 188 R HA -0.019 4.321 4.340 0.000 0.000 0.224 188 R C 0.638 176.614 176.300 -0.539 0.000 1.101 188 R CA 0.669 56.573 56.100 -0.327 0.000 0.995 188 R CB -0.032 30.017 30.300 -0.419 0.000 0.870 188 R HN 0.199 nan 8.270 nan 0.000 0.463 189 H N -1.450 117.605 119.070 -0.025 0.000 2.771 189 H HA 0.260 4.816 4.556 0.000 0.000 0.367 189 H C 0.068 175.371 175.328 -0.042 0.000 1.172 189 H CA -0.777 55.229 56.048 -0.070 0.000 1.186 189 H CB 1.846 31.516 29.762 -0.154 0.000 1.790 189 H HN -0.117 nan 8.280 nan 0.000 0.556 190 N N -0.371 118.353 118.700 0.040 0.000 2.622 190 N HA -0.047 4.693 4.740 0.000 0.000 0.213 190 N C 0.153 175.682 175.510 0.032 0.000 1.037 190 N CA 0.191 53.272 53.050 0.051 0.000 0.999 190 N CB 0.347 38.841 38.487 0.011 0.000 1.342 190 N HN 0.279 nan 8.380 nan 0.000 0.465 191 S N 0.015 115.620 115.700 -0.157 0.000 2.465 191 S HA 0.325 4.795 4.470 0.000 0.000 0.279 191 S C -1.490 172.793 174.600 -0.527 0.000 1.201 191 S CA -0.406 57.653 58.200 -0.234 0.000 1.053 191 S CB -0.270 62.832 63.200 -0.164 0.000 0.953 191 S HN 0.147 nan 8.310 nan 0.000 0.488 192 Y N 2.752 122.751 120.300 -0.500 0.000 2.328 192 Y HA 0.414 4.964 4.550 0.000 0.000 0.336 192 Y C 0.752 176.457 175.900 -0.325 0.000 0.960 192 Y CA -0.687 57.161 58.100 -0.419 0.000 1.134 192 Y CB 1.929 40.005 38.460 -0.639 0.000 1.166 192 Y HN 0.453 nan 8.280 nan 0.000 0.464 193 T N 2.391 116.897 114.554 -0.079 0.000 2.885 193 T HA 0.418 4.768 4.350 0.000 0.000 0.285 193 T C -1.241 173.287 174.700 -0.286 0.000 1.019 193 T CA -0.596 61.420 62.100 -0.140 0.000 1.010 193 T CB 1.375 70.161 68.868 -0.138 0.000 1.022 193 T HN 0.733 nan 8.240 nan 0.000 0.466 194 c N 3.430 121.784 118.600 -0.409 0.000 2.344 194 c HA 0.537 5.107 4.570 0.000 0.000 0.326 194 c C -0.487 173.340 174.090 -0.437 0.000 1.201 194 c CA -0.502 55.388 56.329 -0.731 0.000 1.410 194 c CB -0.720 41.350 42.510 -0.734 0.000 2.070 194 c HN 0.941 nan 8.230 nan 0.000 0.445 195 E N 3.699 123.657 120.200 -0.404 0.000 2.145 195 E HA 0.587 4.937 4.350 0.000 0.000 0.270 195 E C -0.499 175.977 176.600 -0.207 0.000 0.906 195 E CA -0.181 56.075 56.400 -0.239 0.000 0.761 195 E CB 1.782 31.382 29.700 -0.167 0.000 1.116 195 E HN 0.812 nan 8.360 nan 0.000 0.408 196 A N 2.895 125.617 122.820 -0.164 0.000 2.277 196 A HA 0.378 4.698 4.320 0.000 0.000 0.318 196 A C -0.051 177.484 177.584 -0.082 0.000 1.339 196 A CA -0.750 51.203 52.037 -0.140 0.000 0.875 196 A CB 0.401 19.295 19.000 -0.176 0.000 1.158 196 A HN 0.539 nan 8.150 nan 0.000 0.514 197 T N 0.462 114.987 114.554 -0.048 0.000 2.799 197 T HA 0.619 4.969 4.350 0.000 0.000 0.286 197 T C -0.481 174.247 174.700 0.046 0.000 0.973 197 T CA -0.436 61.660 62.100 -0.007 0.000 1.035 197 T CB 0.908 69.767 68.868 -0.013 0.000 0.932 197 T HN 0.708 nan 8.240 nan 0.000 0.469 198 H N 2.006 121.040 119.070 -0.060 0.000 2.974 198 H HA 0.303 4.859 4.556 -0.000 0.000 0.366 198 H C 0.814 176.138 175.328 -0.007 0.000 1.155 198 H CA -0.710 55.310 56.048 -0.046 0.000 1.186 198 H CB 2.299 32.008 29.762 -0.088 0.000 1.799 198 H HN 0.823 nan 8.280 nan 0.000 0.541 199 K N 1.516 121.704 120.400 -0.353 0.000 2.184 199 K HA -0.215 4.105 4.320 0.000 0.000 0.210 199 K C 1.008 177.626 176.600 0.030 0.000 1.048 199 K CA 2.504 58.682 56.287 -0.182 0.000 0.931 199 K CB -0.237 32.086 32.500 -0.295 0.000 0.718 199 K HN 0.636 nan 8.250 nan 0.000 0.465 200 T N -1.830 112.869 114.554 0.242 0.000 3.400 200 T HA 0.088 4.438 4.350 0.000 0.000 0.254 200 T C 0.262 175.042 174.700 0.134 0.000 1.153 200 T CA 0.205 62.439 62.100 0.224 0.000 1.012 200 T CB -0.049 68.998 68.868 0.299 0.000 0.994 200 T HN 0.165 nan 8.240 nan 0.000 0.555 201 S N -0.294 115.464 115.700 0.096 0.000 2.606 201 S HA 0.367 4.837 4.470 0.000 0.000 0.290 201 S C 0.849 175.468 174.600 0.033 0.000 1.103 201 S CA -0.024 58.209 58.200 0.056 0.000 0.870 201 S CB 0.957 64.189 63.200 0.052 0.000 1.077 201 S HN 0.407 nan 8.310 nan 0.000 0.448 202 T N 0.974 115.539 114.554 0.020 0.000 2.896 202 T HA 0.192 4.542 4.350 0.000 0.000 0.263 202 T C 0.819 175.521 174.700 0.003 0.000 1.050 202 T CA 0.738 62.843 62.100 0.008 0.000 1.140 202 T CB -0.327 68.545 68.868 0.006 0.000 0.877 202 T HN 0.485 nan 8.240 nan 0.000 0.457 203 S N 3.354 119.056 115.700 0.003 0.000 2.565 203 S HA 0.488 4.958 4.470 0.000 0.000 0.274 203 S C -2.565 172.029 174.600 -0.010 0.000 1.309 203 S CA -1.048 57.148 58.200 -0.006 0.000 1.043 203 S CB 1.010 64.206 63.200 -0.006 0.000 0.939 203 S HN 0.288 nan 8.310 nan 0.000 0.504 204 P HA 0.317 nan 4.420 nan 0.000 0.279 204 P C -0.741 176.532 177.300 -0.046 0.000 1.239 204 P CA -0.375 62.703 63.100 -0.037 0.000 0.789 204 P CB 0.366 32.037 31.700 -0.048 0.000 0.933 205 I N 2.747 123.283 120.570 -0.057 0.000 2.396 205 I HA 0.132 4.302 4.170 0.000 0.000 0.289 205 I C -0.116 175.948 176.117 -0.087 0.000 1.056 205 I CA -0.302 60.960 61.300 -0.062 0.000 1.365 205 I CB 0.609 38.570 38.000 -0.066 0.000 1.407 205 I HN -0.025 nan 8.210 nan 0.000 0.509 206 V N 6.941 126.809 119.914 -0.078 0.000 2.417 206 V HA 0.434 4.554 4.120 0.000 0.000 0.291 206 V C -0.125 175.917 176.094 -0.086 0.000 1.024 206 V CA -0.676 61.566 62.300 -0.096 0.000 0.861 206 V CB 1.591 33.366 31.823 -0.080 0.000 0.985 206 V HN 0.550 nan 8.190 nan 0.000 0.436 207 K N 2.776 123.110 120.400 -0.110 0.000 2.378 207 K HA 0.852 5.172 4.320 0.000 0.000 0.252 207 K C -0.389 176.170 176.600 -0.070 0.000 0.931 207 K CA -0.306 55.933 56.287 -0.079 0.000 0.794 207 K CB 2.263 34.712 32.500 -0.085 0.000 1.181 207 K HN 0.958 nan 8.250 nan 0.000 0.425 208 S N 0.741 116.436 115.700 -0.009 0.000 2.790 208 S HA 0.861 5.331 4.470 0.000 0.000 0.292 208 S C -1.431 173.267 174.600 0.163 0.000 1.197 208 S CA -0.960 57.249 58.200 0.014 0.000 0.851 208 S CB 0.973 64.135 63.200 -0.064 0.000 1.217 208 S HN 0.557 nan 8.310 nan 0.000 0.526 209 F N -1.037 118.965 119.950 0.087 0.000 2.688 209 F HA 0.706 5.233 4.527 -0.000 0.000 0.308 209 F C -1.829 174.061 175.800 0.150 0.000 1.117 209 F CA -1.034 57.020 58.000 0.091 0.000 0.976 209 F CB 0.674 39.720 39.000 0.077 0.000 1.291 209 F HN 0.567 nan 8.300 nan 0.000 0.439 210 N N 2.829 121.727 118.700 0.331 0.000 2.439 210 N HA 0.383 5.123 4.740 0.000 0.000 0.249 210 N C 0.861 176.592 175.510 0.369 0.000 1.003 210 N CA -0.733 52.456 53.050 0.232 0.000 0.942 210 N CB 1.674 40.239 38.487 0.129 0.000 1.115 210 N HN 0.762 nan 8.380 nan 0.000 0.505 211 R N 2.786 123.518 120.500 0.386 0.000 2.171 211 R HA -0.235 4.105 4.340 0.000 0.000 0.232 211 R C 0.484 176.890 176.300 0.177 0.000 1.116 211 R CA 1.915 58.215 56.100 0.333 0.000 0.901 211 R CB -0.327 30.037 30.300 0.107 0.000 0.850 211 R HN 0.778 nan 8.270 nan 0.000 0.431 212 N N 0.000 118.759 118.700 0.098 0.000 1.763 212 N HA 0.000 4.740 4.740 0.000 0.000 0.220 212 N CA 0.000 53.089 53.050 0.065 0.000 0.885 212 N CB 0.000 38.508 38.487 0.034 0.000 1.341 212 N HN 0.000 nan 8.380 nan 0.000 0.667