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 2iwe_1_D DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTFPGGSAL MKGTLTLK 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.545 177.584 -0.065 0.000 1.274 1 A CA 0.000 51.999 52.037 -0.063 0.000 0.836 1 A CB 0.000 18.948 19.000 -0.086 0.000 0.831 2 E N 0.105 120.282 120.200 -0.038 0.000 2.392 2 E HA 0.381 4.735 4.350 0.007 0.000 0.256 2 E C 0.578 177.154 176.600 -0.042 0.000 1.145 2 E CA 0.625 57.020 56.400 -0.008 0.000 0.929 2 E CB 0.691 30.401 29.700 0.017 0.000 0.998 2 E HN 1.323 nan 8.360 nan 0.000 0.442 3 c N 0.453 119.071 118.600 0.031 0.000 4.741 3 c HA -0.131 4.443 4.570 0.007 0.000 0.252 3 c C 0.465 174.175 174.090 -0.634 0.000 1.314 3 c CA 0.845 57.138 56.329 -0.060 0.000 1.567 3 c CB -3.038 39.429 42.510 -0.071 0.000 1.662 3 c HN 0.931 nan 8.230 nan 0.000 0.684 4 S N -1.773 113.539 115.700 -0.648 0.000 2.596 4 S HA 0.834 5.308 4.470 0.007 0.000 0.270 4 S C -1.219 173.049 174.600 -0.553 0.000 1.155 4 S CA -0.067 57.606 58.200 -0.879 0.000 0.827 4 S CB 2.359 65.258 63.200 -0.502 0.000 1.130 4 S HN 1.580 nan 8.310 nan 0.000 0.467 5 V N 0.996 120.610 119.914 -0.500 0.000 2.777 5 V HA 0.529 4.653 4.120 0.007 0.000 0.306 5 V C -2.076 173.861 176.094 -0.261 0.000 1.112 5 V CA -0.597 61.556 62.300 -0.245 0.000 0.917 5 V CB 2.069 33.844 31.823 -0.080 0.000 1.018 5 V HN 1.037 nan 8.190 nan 0.000 0.426 6 D N 5.754 126.048 120.400 -0.176 0.000 2.225 6 D HA 0.561 5.205 4.640 0.007 0.000 0.248 6 D C -0.329 175.893 176.300 -0.129 0.000 1.096 6 D CA 0.478 54.387 54.000 -0.151 0.000 0.863 6 D CB 1.944 42.685 40.800 -0.099 0.000 1.156 6 D HN 0.676 nan 8.370 nan 0.000 0.450 7 I N 0.833 121.322 120.570 -0.135 0.000 2.656 7 I HA 0.229 4.403 4.170 0.007 0.000 0.292 7 I C -1.497 174.629 176.117 0.015 0.000 1.144 7 I CA -0.560 60.685 61.300 -0.091 0.000 1.038 7 I CB 1.546 39.397 38.000 -0.248 0.000 1.244 7 I HN 0.149 nan 8.210 nan 0.000 0.420 8 Q N 4.789 124.642 119.800 0.088 0.000 2.345 8 Q HA 0.658 5.002 4.340 0.007 0.000 0.268 8 Q C -0.594 175.474 176.000 0.114 0.000 1.054 8 Q CA -0.961 54.894 55.803 0.087 0.000 0.835 8 Q CB 2.443 31.204 28.738 0.038 0.000 1.339 8 Q HN 0.810 nan 8.270 nan 0.000 0.447 9 G N 1.794 110.558 108.800 -0.060 0.000 2.478 9 G HA2 0.437 4.401 3.960 0.007 0.000 0.317 9 G HA3 0.437 4.401 3.960 0.007 0.000 0.317 9 G C -0.762 173.831 174.900 -0.512 0.000 1.259 9 G CA -0.458 44.347 45.100 -0.492 0.000 0.933 9 G HN 0.625 nan 8.290 nan 0.000 0.478 10 N N 0.588 119.064 118.700 -0.374 0.000 2.671 10 N HA 0.278 5.022 4.740 0.007 0.000 0.303 10 N C 0.014 175.502 175.510 -0.038 0.000 1.277 10 N CA -1.046 51.892 53.050 -0.187 0.000 0.933 10 N CB 0.866 39.307 38.487 -0.077 0.000 1.190 10 N HN 0.142 nan 8.380 nan 0.000 0.600 11 D N -1.244 119.182 120.400 0.044 0.000 2.371 11 D HA -0.053 4.591 4.640 0.007 0.000 0.234 11 D C 0.426 176.747 176.300 0.035 0.000 1.049 11 D CA 0.834 54.884 54.000 0.082 0.000 0.907 11 D CB 0.017 40.864 40.800 0.079 0.000 0.891 11 D HN 0.522 nan 8.370 nan 0.000 0.531 12 Q N -0.697 119.104 119.800 0.001 0.000 2.247 12 Q HA 0.249 4.593 4.340 0.007 0.000 0.211 12 Q C 0.414 176.391 176.000 -0.040 0.000 0.861 12 Q CA -0.024 55.770 55.803 -0.016 0.000 0.949 12 Q CB 0.109 28.834 28.738 -0.021 0.000 1.115 12 Q HN 0.042 nan 8.270 nan 0.000 0.507 13 M N 0.433 120.000 119.600 -0.054 0.000 2.537 13 M HA -0.298 4.186 4.480 0.007 0.000 0.205 13 M C -1.126 175.033 176.300 -0.235 0.000 0.450 13 M CA 0.834 56.060 55.300 -0.123 0.000 0.553 13 M CB -1.621 30.950 32.600 -0.047 0.000 2.046 13 M HN 0.215 nan 8.290 nan 0.000 0.797 14 Q N -0.155 119.486 119.800 -0.265 0.000 2.331 14 Q HA 0.603 4.947 4.340 0.007 0.000 0.267 14 Q C -0.672 175.195 176.000 -0.223 0.000 1.006 14 Q CA -0.626 55.069 55.803 -0.181 0.000 0.818 14 Q CB 1.523 30.224 28.738 -0.063 0.000 1.276 14 Q HN 0.137 nan 8.270 nan 0.000 0.450 15 F N 2.312 122.242 119.950 -0.033 0.000 2.471 15 F HA 0.022 4.553 4.527 0.006 0.000 0.353 15 F C 1.589 177.420 175.800 0.050 0.000 1.113 15 F CA -0.502 57.520 58.000 0.036 0.000 1.262 15 F CB 0.528 39.670 39.000 0.237 0.000 1.146 15 F HN 0.595 nan 8.300 nan 0.000 0.578 16 N N -0.261 118.585 118.700 0.244 0.000 2.521 16 N HA -0.073 4.671 4.740 0.007 0.000 0.188 16 N C 0.131 175.730 175.510 0.148 0.000 1.146 16 N CA 0.491 53.625 53.050 0.141 0.000 0.893 16 N CB -0.082 38.455 38.487 0.083 0.000 0.975 16 N HN 0.550 nan 8.380 nan 0.000 0.451 17 T N -0.485 114.200 114.554 0.219 0.000 2.894 17 T HA 0.409 4.763 4.350 0.007 0.000 0.309 17 T C -1.043 173.883 174.700 0.378 0.000 1.208 17 T CA -0.766 61.464 62.100 0.216 0.000 1.016 17 T CB 1.047 69.997 68.868 0.137 0.000 1.192 17 T HN 0.239 nan 8.240 nan 0.000 0.491 18 N N 1.456 120.354 118.700 0.329 0.000 2.184 18 N HA 0.453 5.197 4.740 0.007 0.000 0.234 18 N C -0.566 175.113 175.510 0.281 0.000 1.282 18 N CA -0.171 53.077 53.050 0.331 0.000 0.877 18 N CB 1.074 39.654 38.487 0.155 0.000 1.184 18 N HN 0.716 nan 8.380 nan 0.000 0.510 19 A N 0.634 123.657 122.820 0.338 0.000 2.442 19 A HA 0.648 4.972 4.320 0.007 0.000 0.284 19 A C -1.250 176.498 177.584 0.274 0.000 1.058 19 A CA -0.594 51.611 52.037 0.281 0.000 0.738 19 A CB 0.715 19.808 19.000 0.154 0.000 1.242 19 A HN 0.211 nan 8.150 nan 0.000 0.421 20 I N 1.947 122.709 120.570 0.320 0.000 2.377 20 I HA 0.411 4.585 4.170 0.007 0.000 0.293 20 I C -0.155 176.021 176.117 0.100 0.000 0.987 20 I CA -0.305 61.097 61.300 0.170 0.000 1.185 20 I CB 2.345 40.423 38.000 0.131 0.000 1.341 20 I HN 0.550 nan 8.210 nan 0.000 0.455 21 T N 5.634 120.212 114.554 0.040 0.000 2.772 21 T HA 0.356 4.710 4.350 0.007 0.000 0.288 21 T C -0.196 174.439 174.700 -0.108 0.000 0.994 21 T CA -0.398 61.699 62.100 -0.006 0.000 0.951 21 T CB 1.414 70.297 68.868 0.026 0.000 0.933 21 T HN 0.141 nan 8.240 nan 0.000 0.447 22 V N 3.977 123.760 119.914 -0.218 0.000 2.432 22 V HA 0.182 4.306 4.120 0.007 0.000 0.275 22 V C 0.598 176.617 176.094 -0.126 0.000 1.043 22 V CA -0.772 61.305 62.300 -0.372 0.000 0.925 22 V CB 1.293 32.785 31.823 -0.552 0.000 0.985 22 V HN 0.808 nan 8.190 nan 0.000 0.466 23 D N 4.085 124.460 120.400 -0.041 0.000 2.401 23 D HA 0.005 4.649 4.640 0.007 0.000 0.254 23 D C 1.170 177.467 176.300 -0.005 0.000 1.192 23 D CA 0.182 54.184 54.000 0.003 0.000 0.885 23 D CB 0.865 41.687 40.800 0.037 0.000 1.147 23 D HN 0.566 nan 8.370 nan 0.000 0.478 24 K N 1.732 122.131 120.400 -0.001 0.000 2.242 24 K HA -0.205 4.118 4.320 0.007 0.000 0.206 24 K C 1.302 177.904 176.600 0.004 0.000 1.045 24 K CA 1.503 57.792 56.287 0.004 0.000 0.930 24 K CB 0.100 32.607 32.500 0.011 0.000 0.726 24 K HN 0.358 nan 8.250 nan 0.000 0.462 25 S N -1.031 114.673 115.700 0.006 0.000 2.575 25 S HA 0.157 4.631 4.470 0.007 0.000 0.237 25 S C 0.166 174.767 174.600 0.002 0.000 0.975 25 S CA -0.911 57.291 58.200 0.004 0.000 0.960 25 S CB -0.348 62.855 63.200 0.004 0.000 0.822 25 S HN 0.168 nan 8.310 nan 0.000 0.472 26 c N 2.399 121.002 118.600 0.006 0.000 2.527 26 c HA 0.405 4.979 4.570 0.007 0.000 0.396 26 c C 1.833 175.913 174.090 -0.016 0.000 1.289 26 c CA -0.523 55.808 56.329 0.003 0.000 2.047 26 c CB 0.762 43.299 42.510 0.045 0.000 2.568 26 c HN 0.711 nan 8.230 nan 0.000 0.573 27 K N 1.283 121.667 120.400 -0.027 0.000 2.076 27 K HA -0.014 4.310 4.320 0.007 0.000 0.204 27 K C 0.516 177.082 176.600 -0.057 0.000 1.051 27 K CA 1.313 57.581 56.287 -0.032 0.000 0.949 27 K CB 0.159 32.641 32.500 -0.029 0.000 0.726 27 K HN 0.740 nan 8.250 nan 0.000 0.443 28 Q N -0.795 118.954 119.800 -0.085 0.000 2.423 28 Q HA 0.309 4.652 4.340 0.007 0.000 0.278 28 Q C -1.716 174.169 176.000 -0.192 0.000 1.097 28 Q CA -0.849 54.860 55.803 -0.157 0.000 0.809 28 Q CB 2.117 30.773 28.738 -0.136 0.000 1.391 28 Q HN 0.028 nan 8.270 nan 0.000 0.428 29 F N 0.211 119.794 119.950 -0.612 0.000 2.532 29 F HA 0.515 5.045 4.527 0.005 0.000 0.321 29 F C -0.841 174.637 175.800 -0.536 0.000 1.089 29 F CA -0.235 57.395 58.000 -0.616 0.000 0.926 29 F CB 2.167 40.688 39.000 -0.800 0.000 1.168 29 F HN 0.304 nan 8.300 nan 0.000 0.459 30 T N 4.876 118.830 114.554 -1.000 0.000 2.812 30 T HA 0.533 4.887 4.350 0.007 0.000 0.282 30 T C -1.213 173.061 174.700 -0.709 0.000 0.990 30 T CA -0.524 61.204 62.100 -0.620 0.000 0.960 30 T CB 1.496 70.103 68.868 -0.435 0.000 0.948 30 T HN 0.323 nan 8.240 nan 0.000 0.438 31 V N 4.828 124.462 119.914 -0.467 0.000 2.370 31 V HA 0.417 4.541 4.120 0.007 0.000 0.283 31 V C -0.303 175.543 176.094 -0.414 0.000 1.023 31 V CA -1.003 60.949 62.300 -0.580 0.000 0.857 31 V CB 1.383 32.590 31.823 -1.027 0.000 0.985 31 V HN 0.758 nan 8.190 nan 0.000 0.443 32 N N 4.704 123.190 118.700 -0.357 0.000 2.546 32 N HA 0.397 5.141 4.740 0.007 0.000 0.238 32 N C -0.856 174.546 175.510 -0.180 0.000 0.984 32 N CA -0.386 52.530 53.050 -0.224 0.000 0.935 32 N CB 1.880 40.257 38.487 -0.183 0.000 1.122 32 N HN 0.512 nan 8.380 nan 0.000 0.510 33 L N 2.170 123.323 121.223 -0.116 0.000 2.295 33 L HA 0.558 4.902 4.340 0.007 0.000 0.285 33 L C 0.119 177.014 176.870 0.041 0.000 1.035 33 L CA -0.160 54.666 54.840 -0.024 0.000 0.806 33 L CB 0.989 43.081 42.059 0.056 0.000 1.214 33 L HN 0.536 nan 8.230 nan 0.000 0.426 34 S N 2.877 118.620 115.700 0.071 0.000 2.667 34 S HA 0.586 5.060 4.470 0.007 0.000 0.292 34 S C -1.026 173.674 174.600 0.167 0.000 1.126 34 S CA -0.725 57.537 58.200 0.104 0.000 0.881 34 S CB 1.557 64.792 63.200 0.059 0.000 1.132 34 S HN 0.763 nan 8.310 nan 0.000 0.492 35 H N 1.466 120.584 119.070 0.079 0.000 2.991 35 H HA 0.521 5.081 4.556 0.007 0.000 0.304 35 H C -3.001 172.363 175.328 0.060 0.000 1.040 35 H CA -1.645 54.462 56.048 0.098 0.000 1.410 35 H CB 1.413 31.236 29.762 0.102 0.000 1.529 35 H HN 0.435 nan 8.280 nan 0.000 0.509 36 P HA 0.277 nan 4.420 nan 0.000 0.323 36 P C 0.215 177.672 177.300 0.263 0.000 1.319 36 P CA 0.443 63.645 63.100 0.169 0.000 0.741 36 P CB 0.323 32.071 31.700 0.079 0.000 1.545 37 G N -0.495 108.394 108.800 0.148 0.000 2.915 37 G HA2 -0.219 3.745 3.960 0.007 0.000 0.337 37 G HA3 -0.219 3.745 3.960 0.007 0.000 0.337 37 G C 0.146 175.115 174.900 0.116 0.000 1.477 37 G CA -0.022 45.163 45.100 0.141 0.000 0.916 37 G HN 0.573 nan 8.290 nan 0.000 0.550 38 N N -0.823 117.918 118.700 0.068 0.000 2.197 38 N HA 0.118 4.861 4.740 0.007 0.000 0.201 38 N C 0.802 176.294 175.510 -0.030 0.000 1.148 38 N CA 0.041 53.097 53.050 0.010 0.000 0.883 38 N CB 0.516 39.010 38.487 0.011 0.000 1.012 38 N HN 0.503 nan 8.380 nan 0.000 0.507 39 L N 3.127 124.336 121.223 -0.024 0.000 2.371 39 L HA 0.325 4.669 4.340 0.007 0.000 0.272 39 L C -1.823 174.955 176.870 -0.153 0.000 1.124 39 L CA -1.505 53.300 54.840 -0.058 0.000 0.816 39 L CB 0.606 42.650 42.059 -0.024 0.000 1.129 39 L HN -0.159 nan 8.230 nan 0.000 0.448 40 P HA -0.004 nan 4.420 nan 0.000 0.274 40 P C 0.065 177.283 177.300 -0.136 0.000 1.260 40 P CA -0.453 62.577 63.100 -0.117 0.000 0.793 40 P CB 0.899 32.572 31.700 -0.046 0.000 1.048 41 K N 0.905 121.251 120.400 -0.090 0.000 2.097 41 K HA -0.142 4.182 4.320 0.007 0.000 0.206 41 K C 1.464 178.127 176.600 0.106 0.000 1.049 41 K CA 1.569 57.836 56.287 -0.033 0.000 0.933 41 K CB -0.328 32.190 32.500 0.031 0.000 0.717 41 K HN 0.466 nan 8.250 nan 0.000 0.442 42 N N 0.060 118.842 118.700 0.136 0.000 2.461 42 N HA -0.065 4.678 4.740 0.007 0.000 0.188 42 N C 1.235 176.944 175.510 0.330 0.000 1.134 42 N CA 0.498 53.708 53.050 0.267 0.000 0.878 42 N CB 0.496 39.075 38.487 0.153 0.000 0.972 42 N HN 0.030 nan 8.380 nan 0.000 0.456 43 V N -0.299 119.707 119.914 0.153 0.000 2.996 43 V HA 0.239 4.363 4.120 0.007 0.000 0.235 43 V C 0.722 176.721 176.094 -0.158 0.000 1.205 43 V CA 0.507 62.865 62.300 0.098 0.000 1.225 43 V CB 0.052 31.890 31.823 0.026 0.000 0.995 43 V HN 0.221 nan 8.190 nan 0.000 0.484 44 M N 1.464 120.832 119.600 -0.387 0.000 3.200 44 M HA 0.571 5.055 4.480 0.007 0.000 0.335 44 M C 0.207 175.965 176.300 -0.903 0.000 1.446 44 M CA -0.482 54.448 55.300 -0.616 0.000 0.691 44 M CB 0.216 32.676 32.600 -0.234 0.000 1.409 44 M HN 0.179 nan 8.290 nan 0.000 0.488 45 G N 0.885 108.914 108.800 -1.285 0.000 2.442 45 G HA2 0.404 4.368 3.960 0.007 0.000 0.249 45 G HA3 0.404 4.368 3.960 0.007 0.000 0.249 45 G C -0.916 173.591 174.900 -0.655 0.000 1.263 45 G CA -0.128 44.551 45.100 -0.701 0.000 0.846 45 G HN 0.639 nan 8.290 nan 0.000 0.555 46 H N 1.013 120.117 119.070 0.057 0.000 2.667 46 H HA 0.311 4.872 4.556 0.008 0.000 0.353 46 H C -0.356 175.121 175.328 0.248 0.000 1.072 46 H CA -0.893 55.219 56.048 0.108 0.000 1.214 46 H CB 2.092 31.863 29.762 0.015 0.000 1.600 46 H HN 0.683 nan 8.280 nan 0.000 0.527 47 N N 0.961 119.920 118.700 0.432 0.000 2.381 47 N HA 0.188 4.932 4.740 0.007 0.000 0.294 47 N C -1.236 174.572 175.510 0.497 0.000 1.216 47 N CA -0.948 52.349 53.050 0.411 0.000 0.803 47 N CB 1.747 40.435 38.487 0.334 0.000 1.372 47 N HN 0.584 nan 8.380 nan 0.000 0.500 48 W N 1.393 122.816 121.300 0.205 0.000 2.361 48 W HA 0.656 5.319 4.660 0.005 0.000 0.314 48 W C -1.686 174.813 176.519 -0.035 0.000 1.041 48 W CA -0.534 56.855 57.345 0.074 0.000 1.241 48 W CB 0.891 30.315 29.460 -0.060 0.000 1.279 48 W HN 0.310 nan 8.180 nan 0.000 0.436 49 V N 7.931 127.447 119.914 -0.664 0.000 2.588 49 V HA 0.459 4.583 4.120 0.007 0.000 0.304 49 V C -0.988 174.358 176.094 -1.246 0.000 1.042 49 V CA -1.058 60.776 62.300 -0.778 0.000 0.877 49 V CB 1.456 32.846 31.823 -0.722 0.000 0.996 49 V HN 0.420 nan 8.190 nan 0.000 0.425 50 L N 4.905 125.634 121.223 -0.824 0.000 2.333 50 L HA 0.923 5.267 4.340 0.007 0.000 0.280 50 L C 0.017 176.745 176.870 -0.238 0.000 1.004 50 L CA 0.571 55.028 54.840 -0.637 0.000 0.820 50 L CB 1.806 43.477 42.059 -0.647 0.000 1.247 50 L HN 0.939 nan 8.230 nan 0.000 0.416 51 S N 1.167 116.879 115.700 0.021 0.000 2.656 51 S HA 0.691 5.165 4.470 0.007 0.000 0.273 51 S C -0.417 174.363 174.600 0.300 0.000 1.168 51 S CA -0.198 58.104 58.200 0.169 0.000 0.817 51 S CB 0.985 64.329 63.200 0.240 0.000 1.146 51 S HN 0.838 nan 8.310 nan 0.000 0.475 52 T N -0.569 114.151 114.554 0.276 0.000 2.900 52 T HA 0.531 4.885 4.350 0.007 0.000 0.307 52 T C 1.714 176.446 174.700 0.053 0.000 1.065 52 T CA -0.170 62.021 62.100 0.151 0.000 1.105 52 T CB 0.305 69.201 68.868 0.046 0.000 0.979 52 T HN 1.351 nan 8.240 nan 0.000 0.544 53 A N 2.113 124.909 122.820 -0.039 0.000 1.917 53 A HA 0.037 4.361 4.320 0.007 0.000 0.219 53 A C 2.675 180.217 177.584 -0.070 0.000 1.182 53 A CA 2.101 54.101 52.037 -0.061 0.000 0.633 53 A CB -1.569 17.378 19.000 -0.089 0.000 0.819 53 A HN 1.270 nan 8.150 nan 0.000 0.448 54 A N -0.205 122.580 122.820 -0.059 0.000 1.883 54 A HA -0.218 4.106 4.320 0.007 0.000 0.217 54 A C 1.825 179.382 177.584 -0.045 0.000 1.186 54 A CA 1.992 53.999 52.037 -0.051 0.000 0.624 54 A CB -0.584 18.392 19.000 -0.040 0.000 0.822 54 A HN 0.485 nan 8.150 nan 0.000 0.444 55 D N -0.959 119.430 120.400 -0.018 0.000 2.149 55 D HA -0.123 4.521 4.640 0.007 0.000 0.201 55 D C 1.862 178.136 176.300 -0.043 0.000 0.972 55 D CA 1.192 55.189 54.000 -0.005 0.000 0.835 55 D CB -0.408 40.417 40.800 0.041 0.000 0.966 55 D HN 0.519 nan 8.370 nan 0.000 0.476 56 M N 0.739 120.283 119.600 -0.093 0.000 2.240 56 M HA -0.414 4.070 4.480 0.007 0.000 0.250 56 M C 2.132 178.216 176.300 -0.360 0.000 1.075 56 M CA 2.007 57.097 55.300 -0.350 0.000 1.072 56 M CB -0.031 32.247 32.600 -0.537 0.000 1.305 56 M HN -0.106 nan 8.290 nan 0.000 0.414 57 Q N -0.074 119.586 119.800 -0.234 0.000 2.030 57 Q HA -0.092 4.251 4.340 0.007 0.000 0.204 57 Q C 1.929 177.863 176.000 -0.111 0.000 0.986 57 Q CA 2.620 58.317 55.803 -0.176 0.000 0.843 57 Q CB -1.127 27.537 28.738 -0.124 0.000 0.904 57 Q HN 0.683 nan 8.270 nan 0.000 0.420 58 G N -0.640 108.118 108.800 -0.071 0.000 2.408 58 G HA2 -0.165 3.799 3.960 0.007 0.000 0.217 58 G HA3 -0.165 3.799 3.960 0.007 0.000 0.217 58 G C 1.457 176.352 174.900 -0.008 0.000 1.150 58 G CA 0.961 46.041 45.100 -0.032 0.000 0.776 58 G HN 0.309 nan 8.290 nan 0.000 0.542 59 V N 0.424 120.342 119.914 0.008 0.000 2.343 59 V HA -0.152 3.972 4.120 0.007 0.000 0.247 59 V C 2.962 179.111 176.094 0.091 0.000 1.051 59 V CA 1.337 63.682 62.300 0.075 0.000 1.036 59 V CB -0.312 31.618 31.823 0.178 0.000 0.654 59 V HN 0.240 nan 8.190 nan 0.000 0.451 60 V N 0.054 119.985 119.914 0.029 0.000 2.307 60 V HA -0.249 3.874 4.120 0.007 0.000 0.245 60 V C 2.595 178.699 176.094 0.017 0.000 1.045 60 V CA 2.676 64.994 62.300 0.030 0.000 1.024 60 V CB -0.804 30.960 31.823 -0.098 0.000 0.651 60 V HN 0.636 nan 8.190 nan 0.000 0.449 61 T N -0.554 113.993 114.554 -0.012 0.000 2.777 61 T HA -0.173 4.181 4.350 0.007 0.000 0.266 61 T C 1.602 176.310 174.700 0.013 0.000 1.040 61 T CA 1.595 63.690 62.100 -0.009 0.000 1.141 61 T CB -0.329 68.526 68.868 -0.021 0.000 0.868 61 T HN 0.461 nan 8.240 nan 0.000 0.444 62 D N 0.785 121.197 120.400 0.020 0.000 2.224 62 D HA 0.033 4.677 4.640 0.007 0.000 0.205 62 D C 2.325 178.654 176.300 0.049 0.000 0.965 62 D CA 0.818 54.834 54.000 0.027 0.000 0.852 62 D CB -0.524 40.288 40.800 0.020 0.000 0.947 62 D HN 0.478 nan 8.370 nan 0.000 0.494 63 G N 0.855 109.698 108.800 0.072 0.000 2.404 63 G HA2 -0.209 3.755 3.960 0.007 0.000 0.215 63 G HA3 -0.209 3.755 3.960 0.007 0.000 0.215 63 G C 1.659 176.671 174.900 0.187 0.000 1.174 63 G CA 0.302 45.472 45.100 0.117 0.000 0.780 63 G HN 0.172 nan 8.290 nan 0.000 0.537 64 M N 0.915 120.592 119.600 0.129 0.000 2.213 64 M HA 0.043 4.527 4.480 0.007 0.000 0.263 64 M C 2.697 179.101 176.300 0.173 0.000 1.062 64 M CA 1.169 56.542 55.300 0.122 0.000 1.105 64 M CB -0.084 32.484 32.600 -0.054 0.000 1.385 64 M HN 0.288 nan 8.290 nan 0.000 0.417 65 A N -0.994 121.881 122.820 0.092 0.000 2.252 65 A HA 0.063 4.387 4.320 0.007 0.000 0.207 65 A C 1.977 179.589 177.584 0.046 0.000 1.194 65 A CA 0.811 52.883 52.037 0.058 0.000 0.809 65 A CB -0.379 18.637 19.000 0.028 0.000 0.814 65 A HN 0.361 nan 8.150 nan 0.000 0.482 66 S N -1.127 114.610 115.700 0.062 0.000 2.502 66 S HA 0.443 4.917 4.470 0.007 0.000 0.215 66 S C 1.013 175.550 174.600 -0.104 0.000 1.009 66 S CA 0.670 58.864 58.200 -0.010 0.000 0.908 66 S CB 0.089 63.284 63.200 -0.008 0.000 0.801 66 S HN 1.617 nan 8.310 nan 0.000 0.505 67 G N 1.212 109.915 108.800 -0.162 0.000 2.746 67 G HA2 -0.156 3.808 3.960 0.007 0.000 0.685 67 G HA3 -0.156 3.808 3.960 0.007 0.000 0.685 67 G C 0.090 174.375 174.900 -1.026 0.000 1.350 67 G CA -0.258 44.588 45.100 -0.424 0.000 0.837 67 G HN 0.272 nan 8.290 nan 0.000 0.564 68 L N 0.149 120.787 121.223 -0.974 0.000 2.131 68 L HA 0.081 4.425 4.340 0.007 0.000 0.210 68 L C 2.310 178.961 176.870 -0.365 0.000 1.092 68 L CA 3.023 57.397 54.840 -0.777 0.000 0.759 68 L CB -0.708 41.180 42.059 -0.286 0.000 0.903 68 L HN 0.627 nan 8.230 nan 0.000 0.435 69 D N -0.300 119.948 120.400 -0.252 0.000 2.218 69 D HA -0.137 4.507 4.640 0.007 0.000 0.204 69 D C 1.404 177.632 176.300 -0.119 0.000 0.976 69 D CA 1.044 54.963 54.000 -0.136 0.000 0.853 69 D CB -0.086 40.654 40.800 -0.099 0.000 0.939 69 D HN 0.292 nan 8.370 nan 0.000 0.481 70 K N 0.700 120.997 120.400 -0.173 0.000 2.446 70 K HA 0.047 4.370 4.320 0.007 0.000 0.203 70 K C -0.348 176.200 176.600 -0.087 0.000 1.027 70 K CA -0.116 56.105 56.287 -0.109 0.000 1.166 70 K CB 0.616 33.054 32.500 -0.102 0.000 0.869 70 K HN -0.093 nan 8.250 nan 0.000 0.504 71 D N 0.413 120.755 120.400 -0.098 0.000 2.882 71 D HA -0.222 4.422 4.640 0.007 0.000 0.229 71 D C -0.730 175.636 176.300 0.109 0.000 1.167 71 D CA 0.704 54.717 54.000 0.023 0.000 0.759 71 D CB -1.674 39.187 40.800 0.101 0.000 1.088 71 D HN 0.313 nan 8.370 nan 0.000 0.425 72 Y N -2.932 117.382 120.300 0.023 0.000 3.305 72 Y HA -0.280 4.274 4.550 0.007 0.000 0.212 72 Y C 0.396 176.302 175.900 0.011 0.000 1.248 72 Y CA 0.573 58.676 58.100 0.005 0.000 1.359 72 Y CB -1.596 36.866 38.460 0.004 0.000 1.407 72 Y HN 0.302 nan 8.280 nan 0.000 0.572 73 L N -0.093 121.169 121.223 0.065 0.000 2.408 73 L HA 0.382 4.726 4.340 0.007 0.000 0.268 73 L C 0.293 177.152 176.870 -0.018 0.000 0.986 73 L CA -1.199 53.643 54.840 0.003 0.000 0.820 73 L CB 2.041 44.026 42.059 -0.122 0.000 1.303 73 L HN 0.017 nan 8.230 nan 0.000 0.411 74 K N 3.519 123.914 120.400 -0.007 0.000 2.447 74 K HA 0.159 4.483 4.320 0.007 0.000 0.281 74 K C -2.246 174.338 176.600 -0.026 0.000 1.031 74 K CA -1.222 55.059 56.287 -0.010 0.000 1.019 74 K CB 0.650 33.152 32.500 0.002 0.000 0.918 74 K HN 0.176 nan 8.250 nan 0.000 0.476 75 P HA -0.082 nan 4.420 nan 0.000 0.260 75 P C -1.206 176.091 177.300 -0.006 0.000 1.185 75 P CA 0.552 63.644 63.100 -0.014 0.000 0.763 75 P CB 0.284 31.979 31.700 -0.007 0.000 0.776 76 D N 0.347 120.747 120.400 -0.001 0.000 2.697 76 D HA -0.182 4.462 4.640 0.007 0.000 0.238 76 D C -0.239 176.065 176.300 0.006 0.000 1.152 76 D CA 0.969 54.975 54.000 0.010 0.000 0.666 76 D CB -0.878 39.931 40.800 0.016 0.000 1.037 76 D HN 0.441 nan 8.370 nan 0.000 0.423 77 D N 0.615 121.012 120.400 -0.005 0.000 2.338 77 D HA 0.089 4.733 4.640 0.007 0.000 0.255 77 D C 1.204 177.511 176.300 0.012 0.000 1.237 77 D CA 0.039 54.040 54.000 0.001 0.000 0.883 77 D CB 0.694 41.490 40.800 -0.006 0.000 1.087 77 D HN 0.149 nan 8.370 nan 0.000 0.485 78 S N 3.264 118.976 115.700 0.019 0.000 2.650 78 S HA 0.023 4.497 4.470 0.007 0.000 0.219 78 S C 1.290 175.908 174.600 0.031 0.000 0.960 78 S CA 0.014 58.230 58.200 0.026 0.000 0.925 78 S CB 0.099 63.314 63.200 0.025 0.000 0.775 78 S HN 0.427 nan 8.310 nan 0.000 0.525 79 R N 0.337 120.856 120.500 0.032 0.000 2.280 79 R HA 0.253 4.597 4.340 0.007 0.000 0.195 79 R C -0.329 175.999 176.300 0.046 0.000 0.935 79 R CA 0.084 56.211 56.100 0.045 0.000 1.033 79 R CB 0.178 30.507 30.300 0.049 0.000 0.964 79 R HN 0.286 nan 8.270 nan 0.000 0.489 80 V N 2.432 122.362 119.914 0.027 0.000 2.370 80 V HA 0.049 4.173 4.120 0.007 0.000 0.257 80 V C 1.471 177.562 176.094 -0.005 0.000 1.064 80 V CA 0.154 62.456 62.300 0.003 0.000 0.975 80 V CB 0.509 32.318 31.823 -0.024 0.000 1.067 80 V HN 0.238 nan 8.190 nan 0.000 0.485 81 I N 3.398 123.932 120.570 -0.060 0.000 2.226 81 I HA 0.011 4.185 4.170 0.007 0.000 0.245 81 I C 1.183 177.201 176.117 -0.165 0.000 1.100 81 I CA 1.544 62.774 61.300 -0.118 0.000 1.374 81 I CB 0.054 37.929 38.000 -0.208 0.000 1.057 81 I HN 0.711 nan 8.210 nan 0.000 0.413 82 A N -0.549 122.155 122.820 -0.192 0.000 2.608 82 A HA 0.683 5.006 4.320 0.007 0.000 0.292 82 A C -1.299 176.317 177.584 0.052 0.000 1.066 82 A CA -0.508 51.457 52.037 -0.120 0.000 0.676 82 A CB 0.997 19.743 19.000 -0.423 0.000 1.277 82 A HN 0.480 nan 8.150 nan 0.000 0.413 83 H N -1.696 117.400 119.070 0.044 0.000 3.014 83 H HA 0.801 5.361 4.556 0.006 0.000 0.337 83 H C -0.251 175.182 175.328 0.175 0.000 1.320 83 H CA -0.198 55.911 56.048 0.102 0.000 1.128 83 H CB 1.023 30.795 29.762 0.016 0.000 1.862 83 H HN 0.895 nan 8.280 nan 0.000 0.536 84 T N -1.013 113.688 114.554 0.244 0.000 2.910 84 T HA 0.431 4.785 4.350 0.007 0.000 0.279 84 T C 0.101 174.942 174.700 0.236 0.000 0.989 84 T CA -1.301 60.888 62.100 0.148 0.000 0.968 84 T CB 1.075 70.060 68.868 0.194 0.000 1.135 84 T HN 0.525 nan 8.240 nan 0.000 0.562 85 K N 0.037 120.536 120.400 0.163 0.000 2.187 85 K HA 0.285 4.609 4.320 0.007 0.000 0.247 85 K C -0.204 176.528 176.600 0.221 0.000 1.019 85 K CA -0.596 55.802 56.287 0.186 0.000 0.893 85 K CB 0.386 32.958 32.500 0.120 0.000 1.025 85 K HN 0.559 nan 8.250 nan 0.000 0.500 86 L N 2.743 124.093 121.223 0.213 0.000 2.290 86 L HA 0.310 4.654 4.340 0.007 0.000 0.284 86 L C -0.233 176.746 176.870 0.182 0.000 1.078 86 L CA 0.057 55.038 54.840 0.235 0.000 0.815 86 L CB 0.101 42.321 42.059 0.267 0.000 1.162 86 L HN 0.484 nan 8.230 nan 0.000 0.435 87 I N 1.802 122.486 120.570 0.189 0.000 2.693 87 I HA 0.937 5.111 4.170 0.007 0.000 0.303 87 I C 0.300 176.455 176.117 0.065 0.000 1.025 87 I CA -0.654 60.725 61.300 0.133 0.000 1.086 87 I CB 1.853 39.948 38.000 0.159 0.000 1.268 87 I HN 0.610 nan 8.210 nan 0.000 0.440 88 G N 1.583 110.340 108.800 -0.072 0.000 2.795 88 G HA2 0.432 4.396 3.960 0.007 0.000 0.267 88 G HA3 0.432 4.396 3.960 0.007 0.000 0.267 88 G C -0.577 173.948 174.900 -0.625 0.000 1.362 88 G CA -0.614 44.289 45.100 -0.328 0.000 1.048 88 G HN 0.865 nan 8.290 nan 0.000 0.547 89 S N -1.174 114.052 115.700 -0.791 0.000 2.546 89 S HA 0.392 4.866 4.470 0.007 0.000 0.290 89 S C 1.572 176.055 174.600 -0.195 0.000 1.290 89 S CA 1.135 58.995 58.200 -0.567 0.000 1.069 89 S CB 0.117 63.138 63.200 -0.299 0.000 0.846 89 S HN 2.467 nan 8.310 nan 0.000 0.495 90 G N 3.146 111.914 108.800 -0.054 0.000 2.205 90 G HA2 -0.222 3.742 3.960 0.007 0.000 0.261 90 G HA3 -0.222 3.742 3.960 0.007 0.000 0.261 90 G C -0.011 174.894 174.900 0.009 0.000 0.980 90 G CA 0.518 45.616 45.100 -0.004 0.000 0.632 90 G HN 0.792 nan 8.290 nan 0.000 0.533 91 E N -0.222 119.981 120.200 0.005 0.000 2.322 91 E HA 0.641 4.995 4.350 0.007 0.000 0.257 91 E C -0.001 176.640 176.600 0.068 0.000 1.155 91 E CA -0.383 56.034 56.400 0.028 0.000 0.936 91 E CB 1.041 30.752 29.700 0.018 0.000 1.130 91 E HN 0.245 nan 8.360 nan 0.000 0.465 92 K N 1.164 121.598 120.400 0.058 0.000 2.587 92 K HA 0.283 4.607 4.320 0.007 0.000 0.256 92 K C -2.394 174.229 176.600 0.039 0.000 0.974 92 K CA -0.271 56.046 56.287 0.050 0.000 0.855 92 K CB 1.610 34.126 32.500 0.026 0.000 1.292 92 K HN 0.409 nan 8.250 nan 0.000 0.444 93 D N 1.482 121.907 120.400 0.041 0.000 2.732 93 D HA 0.582 5.226 4.640 0.007 0.000 0.229 93 D C -1.314 174.978 176.300 -0.013 0.000 1.152 93 D CA -0.344 53.670 54.000 0.025 0.000 0.854 93 D CB 2.070 42.904 40.800 0.057 0.000 1.590 93 D HN 0.444 nan 8.370 nan 0.000 0.468 94 S N 0.837 116.516 115.700 -0.035 0.000 2.532 94 S HA 0.713 5.187 4.470 0.007 0.000 0.301 94 S C -1.385 173.177 174.600 -0.063 0.000 1.083 94 S CA -0.725 57.429 58.200 -0.077 0.000 1.025 94 S CB 1.850 64.995 63.200 -0.092 0.000 1.056 94 S HN 0.353 nan 8.310 nan 0.000 0.494 95 V N 2.924 122.792 119.914 -0.076 0.000 2.623 95 V HA 0.632 4.756 4.120 0.007 0.000 0.304 95 V C -0.727 175.386 176.094 0.032 0.000 1.054 95 V CA -0.122 62.172 62.300 -0.011 0.000 0.882 95 V CB 2.078 33.922 31.823 0.035 0.000 1.002 95 V HN 0.946 nan 8.190 nan 0.000 0.424 96 T N 7.488 122.072 114.554 0.049 0.000 2.925 96 T HA 0.834 5.188 4.350 0.007 0.000 0.285 96 T C -0.876 173.953 174.700 0.215 0.000 1.021 96 T CA -0.132 61.989 62.100 0.034 0.000 1.042 96 T CB 1.225 70.058 68.868 -0.058 0.000 1.037 96 T HN 0.745 nan 8.240 nan 0.000 0.481 97 F N -1.187 118.777 119.950 0.022 0.000 2.668 97 F HA 0.558 5.089 4.527 0.006 0.000 0.309 97 F C -1.075 174.753 175.800 0.046 0.000 1.117 97 F CA -1.528 56.496 58.000 0.039 0.000 0.951 97 F CB 0.638 39.676 39.000 0.064 0.000 1.323 97 F HN 0.257 nan 8.300 nan 0.000 0.451 98 D N 1.756 122.248 120.400 0.153 0.000 2.425 98 D HA 0.146 4.790 4.640 0.007 0.000 0.247 98 D C 1.256 177.602 176.300 0.077 0.000 1.147 98 D CA -0.039 53.995 54.000 0.057 0.000 0.879 98 D CB 2.245 43.090 40.800 0.076 0.000 1.179 98 D HN 0.479 nan 8.370 nan 0.000 0.456 99 V N 2.464 122.361 119.914 -0.029 0.000 2.759 99 V HA -0.236 3.888 4.120 0.007 0.000 0.256 99 V C 2.406 178.525 176.094 0.042 0.000 1.080 99 V CA 1.925 64.221 62.300 -0.007 0.000 1.101 99 V CB -0.595 31.201 31.823 -0.045 0.000 0.698 99 V HN 0.625 nan 8.190 nan 0.000 0.477 100 S N 0.320 116.045 115.700 0.043 0.000 2.465 100 S HA -0.213 4.261 4.470 0.007 0.000 0.241 100 S C 1.669 176.307 174.600 0.063 0.000 1.000 100 S CA 1.122 59.350 58.200 0.048 0.000 0.964 100 S CB -0.486 62.737 63.200 0.040 0.000 0.763 100 S HN 0.678 nan 8.310 nan 0.000 0.512 101 K N 0.560 121.012 120.400 0.086 0.000 2.525 101 K HA 0.260 4.584 4.320 0.007 0.000 0.192 101 K C 0.086 176.703 176.600 0.027 0.000 1.029 101 K CA 0.206 56.537 56.287 0.074 0.000 1.029 101 K CB -0.179 32.381 32.500 0.101 0.000 0.814 101 K HN 0.430 nan 8.250 nan 0.000 0.503 102 L N 0.717 121.957 121.223 0.027 0.000 2.334 102 L HA 0.384 4.728 4.340 0.007 0.000 0.272 102 L C -0.242 176.707 176.870 0.130 0.000 1.020 102 L CA -0.843 53.990 54.840 -0.012 0.000 0.812 102 L CB 1.622 43.647 42.059 -0.057 0.000 1.264 102 L HN -0.128 nan 8.230 nan 0.000 0.439 103 K N 1.440 122.011 120.400 0.286 0.000 2.378 103 K HA 0.286 4.610 4.320 0.007 0.000 0.252 103 K C -0.920 175.793 176.600 0.188 0.000 0.931 103 K CA -0.794 55.616 56.287 0.205 0.000 0.794 103 K CB 2.221 34.831 32.500 0.184 0.000 1.181 103 K HN 0.462 nan 8.250 nan 0.000 0.425 104 E N 0.619 120.884 120.200 0.108 0.000 2.452 104 E HA 0.092 4.446 4.350 0.007 0.000 0.261 104 E C 0.553 177.180 176.600 0.045 0.000 0.987 104 E CA 1.869 58.314 56.400 0.075 0.000 0.926 104 E CB 0.371 30.101 29.700 0.049 0.000 0.934 104 E HN 0.758 nan 8.360 nan 0.000 0.452 105 G N 3.031 111.847 108.800 0.026 0.000 2.147 105 G HA2 -0.325 3.639 3.960 0.007 0.000 0.244 105 G HA3 -0.325 3.639 3.960 0.007 0.000 0.244 105 G C -0.048 174.815 174.900 -0.062 0.000 1.005 105 G CA 0.496 45.589 45.100 -0.011 0.000 0.713 105 G HN 0.552 nan 8.290 nan 0.000 0.515 106 E N -0.278 119.853 120.200 -0.116 0.000 2.212 106 E HA 0.671 5.025 4.350 0.007 0.000 0.268 106 E C 0.040 176.362 176.600 -0.464 0.000 0.902 106 E CA -0.767 55.444 56.400 -0.316 0.000 0.779 106 E CB 0.866 30.302 29.700 -0.439 0.000 1.172 106 E HN 0.199 nan 8.360 nan 0.000 0.409 107 Q N 2.313 121.866 119.800 -0.411 0.000 2.288 107 Q HA 0.324 4.668 4.340 0.007 0.000 0.258 107 Q C -1.321 174.408 176.000 -0.451 0.000 0.957 107 Q CA 0.056 55.675 55.803 -0.307 0.000 0.919 107 Q CB 0.651 29.291 28.738 -0.163 0.000 1.185 107 Q HN 0.454 nan 8.270 nan 0.000 0.408 108 Y N 1.380 121.695 120.300 0.025 0.000 2.509 108 Y HA 0.599 5.152 4.550 0.005 0.000 0.341 108 Y C -0.133 175.790 175.900 0.038 0.000 1.038 108 Y CA -1.065 57.055 58.100 0.034 0.000 1.089 108 Y CB 1.292 39.779 38.460 0.044 0.000 1.241 108 Y HN 0.375 nan 8.280 nan 0.000 0.468 109 M N 3.502 123.235 119.600 0.221 0.000 2.395 109 M HA 0.365 4.848 4.480 0.007 0.000 0.307 109 M C -1.155 175.250 176.300 0.175 0.000 1.091 109 M CA -0.957 54.431 55.300 0.147 0.000 0.919 109 M CB 1.421 34.083 32.600 0.103 0.000 1.662 109 M HN 0.640 nan 8.290 nan 0.000 0.440 110 F N 2.290 122.216 119.950 -0.040 0.000 2.480 110 F HA 0.962 5.491 4.527 0.004 0.000 0.329 110 F C -1.196 174.522 175.800 -0.136 0.000 1.091 110 F CA -1.184 56.501 58.000 -0.525 0.000 0.972 110 F CB 1.096 39.523 39.000 -0.955 0.000 1.150 110 F HN 0.502 nan 8.300 nan 0.000 0.467 111 F N 0.942 120.817 119.950 -0.126 0.000 2.741 111 F HA 0.551 5.081 4.527 0.005 0.000 0.311 111 F C -1.493 174.496 175.800 0.315 0.000 1.149 111 F CA -2.024 56.064 58.000 0.146 0.000 0.930 111 F CB 0.361 39.368 39.000 0.012 0.000 1.312 111 F HN 0.846 nan 8.300 nan 0.000 0.450 112 C N 1.722 121.370 119.300 0.580 0.000 2.319 112 C HA 0.632 5.096 4.460 0.007 0.000 0.335 112 C C 1.410 176.630 174.990 0.383 0.000 1.274 112 C CA 0.630 59.902 59.018 0.423 0.000 1.806 112 C CB 0.377 28.309 27.740 0.319 0.000 2.329 112 C HN 1.083 nan 8.230 nan 0.000 0.524 113 T N 2.333 117.093 114.554 0.342 0.000 3.086 113 T HA 0.160 4.513 4.350 0.007 0.000 0.250 113 T C 0.303 175.084 174.700 0.134 0.000 1.074 113 T CA -0.175 62.094 62.100 0.281 0.000 0.988 113 T CB -0.343 68.690 68.868 0.276 0.000 0.988 113 T HN 0.638 nan 8.240 nan 0.000 0.530 114 F N 3.861 123.799 119.950 -0.020 0.000 2.607 114 F HA 0.320 4.851 4.527 0.007 0.000 0.374 114 F C -2.245 173.374 175.800 -0.302 0.000 1.104 114 F CA -2.317 55.510 58.000 -0.287 0.000 1.296 114 F CB 0.541 39.491 39.000 -0.084 0.000 1.085 114 F HN -0.019 nan 8.300 nan 0.000 0.584 115 P HA 0.141 nan 4.420 nan 0.000 0.263 115 P C -0.014 177.286 177.300 0.000 0.000 1.247 115 P CA 0.152 63.067 63.100 -0.308 0.000 0.876 115 P CB 0.196 31.614 31.700 -0.470 0.000 0.928 116 G N 2.555 111.385 108.800 0.049 0.000 2.553 116 G HA2 0.391 4.355 3.960 0.007 0.000 0.278 116 G HA3 0.391 4.355 3.960 0.007 0.000 0.278 116 G C 0.972 175.907 174.900 0.058 0.000 1.349 116 G CA -0.125 45.032 45.100 0.095 0.000 1.037 116 G HN 0.430 nan 8.290 nan 0.000 0.508 117 G N -0.635 108.193 108.800 0.047 0.000 2.620 117 G HA2 0.215 4.179 3.960 0.007 0.000 0.200 117 G HA3 0.215 4.179 3.960 0.007 0.000 0.200 117 G C 1.677 176.584 174.900 0.012 0.000 1.710 117 G CA 1.207 46.324 45.100 0.027 0.000 0.919 117 G HN 0.584 nan 8.290 nan 0.000 0.455 118 S N 0.516 116.221 115.700 0.007 0.000 2.326 118 S HA 0.414 4.888 4.470 0.007 0.000 0.177 118 S C 1.075 175.671 174.600 -0.006 0.000 1.249 118 S CA 0.621 58.820 58.200 -0.001 0.000 1.797 118 S CB -0.535 62.664 63.200 -0.002 0.000 0.744 118 S HN 0.783 nan 8.310 nan 0.000 0.375 119 A N 1.042 123.857 122.820 -0.008 0.000 2.306 119 A HA 0.663 4.987 4.320 0.007 0.000 0.330 119 A C -0.210 177.370 177.584 -0.008 0.000 1.146 119 A CA -0.822 51.206 52.037 -0.014 0.000 0.827 119 A CB 0.072 19.060 19.000 -0.020 0.000 1.178 119 A HN 0.516 nan 8.150 nan 0.000 0.490 120 L N -0.240 120.977 121.223 -0.010 0.000 2.464 120 L HA 0.523 4.867 4.340 0.007 0.000 0.264 120 L C 0.173 177.060 176.870 0.030 0.000 1.199 120 L CA -0.217 54.632 54.840 0.014 0.000 0.818 120 L CB -0.146 41.920 42.059 0.011 0.000 1.102 120 L HN 0.638 nan 8.230 nan 0.000 0.473 121 M N 3.387 123.021 119.600 0.057 0.000 2.220 121 M HA 0.281 4.765 4.480 0.007 0.000 0.343 121 M C -0.050 176.400 176.300 0.251 0.000 1.470 121 M CA 0.344 55.686 55.300 0.070 0.000 1.161 121 M CB -0.036 32.456 32.600 -0.180 0.000 1.737 121 M HN 0.688 nan 8.290 nan 0.000 0.464 122 K N 2.209 122.698 120.400 0.149 0.000 2.395 122 K HA 0.988 5.312 4.320 0.007 0.000 0.245 122 K C -0.564 175.847 176.600 -0.316 0.000 1.017 122 K CA -1.022 55.256 56.287 -0.016 0.000 0.852 122 K CB 2.471 34.925 32.500 -0.076 0.000 1.311 122 K HN 0.675 nan 8.250 nan 0.000 0.452 123 G N 0.138 108.453 108.800 -0.808 0.000 2.632 123 G HA2 0.367 4.331 3.960 0.007 0.000 0.292 123 G HA3 0.367 4.331 3.960 0.007 0.000 0.292 123 G C -1.336 173.108 174.900 -0.760 0.000 1.465 123 G CA -0.721 43.691 45.100 -1.147 0.000 0.824 123 G HN 0.727 nan 8.290 nan 0.000 0.509 124 T N -1.198 113.222 114.554 -0.224 0.000 2.875 124 T HA 0.724 5.078 4.350 0.007 0.000 0.284 124 T C -0.243 174.616 174.700 0.265 0.000 0.995 124 T CA -0.632 61.480 62.100 0.021 0.000 1.060 124 T CB 1.809 70.699 68.868 0.036 0.000 0.967 124 T HN 0.699 nan 8.240 nan 0.000 0.476 125 L N 2.352 123.753 121.223 0.297 0.000 2.365 125 L HA 0.730 5.074 4.340 0.007 0.000 0.273 125 L C -0.850 176.188 176.870 0.281 0.000 1.000 125 L CA -0.368 54.661 54.840 0.314 0.000 0.819 125 L CB 2.180 44.454 42.059 0.358 0.000 1.284 125 L HN 0.972 nan 8.230 nan 0.000 0.418 126 T N 4.527 119.197 114.554 0.193 0.000 2.916 126 T HA 0.363 4.717 4.350 0.007 0.000 0.298 126 T C -0.802 173.971 174.700 0.122 0.000 1.031 126 T CA -0.519 61.687 62.100 0.178 0.000 0.993 126 T CB 1.864 70.792 68.868 0.099 0.000 1.045 126 T HN 0.450 nan 8.240 nan 0.000 0.454 127 L N 4.380 125.698 121.223 0.158 0.000 2.281 127 L HA 0.586 4.930 4.340 0.007 0.000 0.285 127 L C -0.069 176.836 176.870 0.058 0.000 1.074 127 L CA -0.016 54.878 54.840 0.089 0.000 0.817 127 L CB 0.276 42.414 42.059 0.132 0.000 1.168 127 L HN 0.862 nan 8.230 nan 0.000 0.434 128 K N 0.000 120.417 120.400 0.028 0.000 2.780 128 K HA 0.000 4.324 4.320 0.007 0.000 0.191 128 K CA 0.000 56.302 56.287 0.024 0.000 0.838 128 K CB 0.000 32.516 32.500 0.026 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543