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 2oif_1_E DATA FIRST_RESID 8 DATA SEQUENCE VVFSEEKEAL VLKSWAIMKK DSANLGLRFF LKIFEIAPSA RQMFPFLRDS DATA SEQUENCE DVPLETNPKL KTHAVSVFVM TCEAAAQLRK AGKITVRETT LKRLGGTHLK DATA SEQUENCE YGVADGHFEV TRFALLETIK EALPADMWGP EMRNAWGEAY DQLVAAIKQE DATA SEQUENCE MKP 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 8 V HA 0.000 nan 4.120 nan 0.000 0.244 8 V C 0.000 176.108 176.094 0.024 0.000 1.182 8 V CA 0.000 62.301 62.300 0.002 0.000 1.235 8 V CB 0.000 31.822 31.823 -0.002 0.000 1.184 9 V N -0.532 119.407 119.914 0.041 0.000 2.273 9 V HA 0.127 4.247 4.120 -0.000 0.000 0.242 9 V C 0.463 176.660 176.094 0.171 0.000 1.035 9 V CA 2.203 64.543 62.300 0.066 0.000 1.013 9 V CB -0.034 31.815 31.823 0.043 0.000 0.652 9 V HN 0.398 nan 8.190 nan 0.000 0.452 10 F N 0.553 120.467 119.950 -0.061 0.000 2.607 10 F HA 0.521 5.048 4.527 -0.000 0.000 0.322 10 F C 0.286 176.044 175.800 -0.070 0.000 1.176 10 F CA -1.277 56.678 58.000 -0.075 0.000 0.977 10 F CB 1.509 40.451 39.000 -0.096 0.000 1.242 10 F HN 0.063 nan 8.300 nan 0.000 0.465 11 S N 3.367 118.875 115.700 -0.319 0.000 2.584 11 S HA 0.096 4.566 4.470 -0.000 0.000 0.270 11 S C 1.270 175.702 174.600 -0.281 0.000 1.346 11 S CA 0.130 58.178 58.200 -0.254 0.000 1.018 11 S CB 1.037 64.096 63.200 -0.234 0.000 0.899 11 S HN 0.887 nan 8.310 nan 0.000 0.542 12 E N 0.874 120.976 120.200 -0.163 0.000 2.070 12 E HA -0.253 4.097 4.350 -0.000 0.000 0.197 12 E C 1.575 178.073 176.600 -0.170 0.000 1.004 12 E CA 1.892 58.214 56.400 -0.131 0.000 0.805 12 E CB -0.187 29.463 29.700 -0.082 0.000 0.744 12 E HN 0.822 nan 8.360 nan 0.000 0.451 13 E N 0.517 120.604 120.200 -0.188 0.000 2.077 13 E HA -0.156 4.194 4.350 -0.000 0.000 0.193 13 E C 1.943 178.387 176.600 -0.261 0.000 0.989 13 E CA 1.235 57.525 56.400 -0.182 0.000 0.800 13 E CB -0.013 29.595 29.700 -0.154 0.000 0.746 13 E HN 0.205 nan 8.360 nan 0.000 0.452 14 K N 0.377 120.508 120.400 -0.447 0.000 2.057 14 K HA -0.135 4.185 4.320 -0.000 0.000 0.206 14 K C 2.218 178.488 176.600 -0.551 0.000 1.050 14 K CA 1.179 57.061 56.287 -0.674 0.000 0.935 14 K CB -0.071 31.620 32.500 -1.348 0.000 0.715 14 K HN 0.152 nan 8.250 nan 0.000 0.439 15 E N 1.019 120.942 120.200 -0.462 0.000 2.085 15 E HA -0.231 4.119 4.350 -0.000 0.000 0.194 15 E C 1.907 178.467 176.600 -0.067 0.000 0.994 15 E CA 1.235 57.581 56.400 -0.089 0.000 0.801 15 E CB -0.036 29.658 29.700 -0.009 0.000 0.743 15 E HN 0.308 nan 8.360 nan 0.000 0.453 16 A N 0.918 123.682 122.820 -0.093 0.000 1.930 16 A HA -0.118 4.202 4.320 -0.000 0.000 0.217 16 A C 2.219 179.792 177.584 -0.018 0.000 1.175 16 A CA 1.022 53.035 52.037 -0.040 0.000 0.627 16 A CB -0.549 18.422 19.000 -0.048 0.000 0.815 16 A HN 0.298 nan 8.150 nan 0.000 0.443 17 L N -0.737 120.450 121.223 -0.060 0.000 2.056 17 L HA -0.143 4.197 4.340 -0.000 0.000 0.207 17 L C 2.524 179.421 176.870 0.045 0.000 1.078 17 L CA 0.967 55.802 54.840 -0.009 0.000 0.749 17 L CB -0.476 41.549 42.059 -0.057 0.000 0.901 17 L HN 0.236 nan 8.230 nan 0.000 0.433 18 V N -0.021 119.822 119.914 -0.117 0.000 2.358 18 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 18 V C 2.372 178.543 176.094 0.127 0.000 1.047 18 V CA 1.586 63.740 62.300 -0.243 0.000 1.035 18 V CB -0.305 31.172 31.823 -0.576 0.000 0.658 18 V HN 0.321 nan 8.190 nan 0.000 0.452 19 L N 0.473 121.759 121.223 0.105 0.000 2.017 19 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 19 L C 2.688 179.685 176.870 0.211 0.000 1.073 19 L CA 2.323 57.271 54.840 0.179 0.000 0.745 19 L CB -0.730 41.392 42.059 0.106 0.000 0.894 19 L HN 0.453 nan 8.230 nan 0.000 0.432 20 K N 0.010 120.509 120.400 0.166 0.000 2.211 20 K HA -0.112 4.208 4.320 -0.000 0.000 0.203 20 K C 2.079 178.801 176.600 0.204 0.000 1.050 20 K CA 1.629 58.004 56.287 0.148 0.000 0.945 20 K CB -0.217 32.346 32.500 0.105 0.000 0.732 20 K HN 0.339 nan 8.250 nan 0.000 0.451 21 S N 0.394 116.288 115.700 0.323 0.000 2.388 21 S HA -0.119 4.351 4.470 -0.000 0.000 0.223 21 S C 1.874 176.738 174.600 0.441 0.000 1.034 21 S CA 0.108 58.543 58.200 0.391 0.000 0.963 21 S CB -1.098 62.444 63.200 0.569 0.000 0.827 21 S HN 0.609 nan 8.310 nan 0.000 0.481 22 W N 2.624 124.132 121.300 0.347 0.000 2.402 22 W HA -0.039 4.621 4.660 -0.000 0.000 0.286 22 W C 2.299 178.906 176.519 0.146 0.000 1.221 22 W CA 0.869 58.370 57.345 0.260 0.000 1.257 22 W CB -0.268 29.369 29.460 0.295 0.000 1.120 22 W HN 0.455 nan 8.180 nan 0.000 0.551 23 A N 0.983 123.834 122.820 0.051 0.000 1.986 23 A HA -0.221 4.099 4.320 -0.000 0.000 0.220 23 A C 1.927 179.432 177.584 -0.131 0.000 1.171 23 A CA 1.980 53.955 52.037 -0.103 0.000 0.640 23 A CB -0.843 18.155 19.000 -0.003 0.000 0.811 23 A HN 0.413 nan 8.150 nan 0.000 0.451 24 I N -1.531 119.019 120.570 -0.033 0.000 2.385 24 I HA -0.148 4.022 4.170 -0.000 0.000 0.244 24 I C 2.583 178.660 176.117 -0.066 0.000 1.089 24 I CA 0.963 62.245 61.300 -0.031 0.000 1.410 24 I CB -0.287 37.733 38.000 0.033 0.000 1.117 24 I HN 0.279 nan 8.210 nan 0.000 0.429 25 M N 0.367 119.963 119.600 -0.007 0.000 2.296 25 M HA -0.197 4.283 4.480 -0.000 0.000 0.265 25 M C 2.245 178.478 176.300 -0.113 0.000 1.064 25 M CA 1.431 56.767 55.300 0.061 0.000 1.109 25 M CB -0.383 32.405 32.600 0.314 0.000 1.396 25 M HN 0.119 nan 8.290 nan 0.000 0.430 26 K N 1.016 121.051 120.400 -0.609 0.000 2.103 26 K HA -0.154 4.166 4.320 -0.000 0.000 0.207 26 K C 1.445 177.843 176.600 -0.336 0.000 1.048 26 K CA 1.232 56.968 56.287 -0.917 0.000 0.930 26 K CB 0.090 31.851 32.500 -1.233 0.000 0.716 26 K HN 0.290 nan 8.250 nan 0.000 0.444 27 K N -0.071 120.192 120.400 -0.229 0.000 2.525 27 K HA -0.075 4.245 4.320 -0.000 0.000 0.192 27 K C 0.241 176.806 176.600 -0.057 0.000 1.029 27 K CA 0.644 56.861 56.287 -0.116 0.000 1.029 27 K CB 0.254 32.695 32.500 -0.099 0.000 0.814 27 K HN 0.087 nan 8.250 nan 0.000 0.503 28 D N -0.456 119.925 120.400 -0.031 0.000 2.636 28 D HA 0.007 4.647 4.640 -0.000 0.000 0.270 28 D C 1.150 177.477 176.300 0.045 0.000 1.430 28 D CA 0.023 54.022 54.000 -0.001 0.000 0.796 28 D CB 0.408 41.199 40.800 -0.015 0.000 1.117 28 D HN -0.016 nan 8.370 nan 0.000 0.480 29 S N -0.808 114.960 115.700 0.114 0.000 2.399 29 S HA -0.146 4.324 4.470 -0.000 0.000 0.231 29 S C 2.189 176.875 174.600 0.143 0.000 1.022 29 S CA 0.919 59.284 58.200 0.275 0.000 0.983 29 S CB -0.211 63.240 63.200 0.418 0.000 0.803 29 S HN 0.221 nan 8.310 nan 0.000 0.480 30 A N 3.163 126.026 122.820 0.072 0.000 1.851 30 A HA -0.192 4.128 4.320 -0.000 0.000 0.216 30 A C 2.161 179.733 177.584 -0.021 0.000 1.195 30 A CA 2.081 54.135 52.037 0.029 0.000 0.622 30 A CB -1.463 17.546 19.000 0.015 0.000 0.831 30 A HN 0.673 nan 8.150 nan 0.000 0.444 31 N N -0.130 118.547 118.700 -0.039 0.000 2.142 31 N HA -0.080 4.660 4.740 -0.000 0.000 0.186 31 N C 1.549 176.981 175.510 -0.131 0.000 1.023 31 N CA 1.772 54.783 53.050 -0.065 0.000 0.852 31 N CB -0.398 38.057 38.487 -0.054 0.000 0.998 31 N HN 0.470 nan 8.380 nan 0.000 0.424 32 L N -0.592 120.504 121.223 -0.211 0.000 2.056 32 L HA 0.057 4.397 4.340 -0.000 0.000 0.207 32 L C 2.508 178.966 176.870 -0.686 0.000 1.078 32 L CA 1.141 55.707 54.840 -0.456 0.000 0.749 32 L CB -1.051 40.664 42.059 -0.574 0.000 0.901 32 L HN 0.342 nan 8.230 nan 0.000 0.433 33 G N 0.624 109.058 108.800 -0.610 0.000 2.491 33 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.218 33 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.218 33 G C 1.568 176.502 174.900 0.057 0.000 1.180 33 G CA 1.063 46.058 45.100 -0.176 0.000 0.774 33 G HN 0.235 nan 8.290 nan 0.000 0.562 34 L N 0.551 121.764 121.223 -0.016 0.000 2.042 34 L HA 0.033 4.373 4.340 -0.000 0.000 0.210 34 L C 2.863 179.747 176.870 0.023 0.000 1.076 34 L CA 1.845 56.693 54.840 0.013 0.000 0.749 34 L CB -0.549 41.502 42.059 -0.013 0.000 0.893 34 L HN 0.157 nan 8.230 nan 0.000 0.432 35 R N -1.636 118.842 120.500 -0.036 0.000 2.120 35 R HA -0.179 4.161 4.340 -0.000 0.000 0.234 35 R C 2.170 178.471 176.300 0.002 0.000 1.123 35 R CA 1.515 57.593 56.100 -0.038 0.000 0.975 35 R CB -0.592 29.655 30.300 -0.088 0.000 0.866 35 R HN 0.419 nan 8.270 nan 0.000 0.446 36 F N 0.608 120.449 119.950 -0.182 0.000 2.102 36 F HA -0.166 4.361 4.527 -0.000 0.000 0.298 36 F C 1.539 177.199 175.800 -0.233 0.000 1.105 36 F CA 1.293 59.175 58.000 -0.198 0.000 1.239 36 F CB -0.537 38.356 39.000 -0.179 0.000 0.991 36 F HN -0.140 nan 8.300 nan 0.000 0.474 37 F N 0.348 120.029 119.950 -0.448 0.000 2.206 37 F HA -0.085 4.441 4.527 -0.000 0.000 0.298 37 F C 2.332 177.726 175.800 -0.676 0.000 1.090 37 F CA 1.099 58.639 58.000 -0.765 0.000 1.323 37 F CB -0.809 37.829 39.000 -0.603 0.000 1.028 37 F HN -0.070 nan 8.300 nan 0.000 0.492 38 L N -0.248 120.919 121.223 -0.095 0.000 2.079 38 L HA -0.249 4.090 4.340 -0.000 0.000 0.210 38 L C 2.465 179.310 176.870 -0.041 0.000 1.081 38 L CA 1.361 56.212 54.840 0.019 0.000 0.752 38 L CB -0.590 41.501 42.059 0.053 0.000 0.896 38 L HN 0.062 nan 8.230 nan 0.000 0.433 39 K N 1.101 121.443 120.400 -0.095 0.000 2.057 39 K HA -0.119 4.201 4.320 -0.000 0.000 0.206 39 K C 1.854 178.402 176.600 -0.087 0.000 1.050 39 K CA 1.383 57.639 56.287 -0.051 0.000 0.935 39 K CB -0.335 32.153 32.500 -0.020 0.000 0.715 39 K HN 0.142 nan 8.250 nan 0.000 0.439 40 I N 0.167 120.562 120.570 -0.292 0.000 2.113 40 I HA -0.308 3.862 4.170 -0.000 0.000 0.242 40 I C 1.696 177.738 176.117 -0.125 0.000 1.064 40 I CA 1.480 62.573 61.300 -0.345 0.000 1.320 40 I CB -0.374 37.147 38.000 -0.798 0.000 1.028 40 I HN 0.078 nan 8.210 nan 0.000 0.406 41 F N 0.502 120.437 119.950 -0.026 0.000 2.407 41 F HA -0.086 4.441 4.527 -0.000 0.000 0.299 41 F C 2.486 178.292 175.800 0.011 0.000 1.097 41 F CA 0.836 58.837 58.000 0.003 0.000 1.422 41 F CB -0.944 38.054 39.000 -0.004 0.000 1.067 41 F HN 0.170 nan 8.300 nan 0.000 0.539 42 E N 0.879 121.179 120.200 0.166 0.000 2.072 42 E HA -0.176 4.174 4.350 -0.000 0.000 0.191 42 E C 2.230 178.884 176.600 0.090 0.000 0.985 42 E CA 1.307 57.771 56.400 0.107 0.000 0.801 42 E CB -0.175 29.569 29.700 0.074 0.000 0.750 42 E HN 0.386 nan 8.360 nan 0.000 0.452 43 I N 0.563 121.186 120.570 0.088 0.000 2.252 43 I HA -0.125 4.045 4.170 -0.000 0.000 0.245 43 I C 0.982 177.142 176.117 0.072 0.000 1.102 43 I CA 0.878 62.222 61.300 0.073 0.000 1.385 43 I CB 0.129 38.180 38.000 0.084 0.000 1.064 43 I HN 0.046 nan 8.210 nan 0.000 0.414 44 A N 0.195 123.081 122.820 0.110 0.000 2.943 44 A HA 0.474 4.794 4.320 -0.000 0.000 0.327 44 A C -2.022 175.662 177.584 0.168 0.000 1.141 44 A CA -1.011 51.099 52.037 0.122 0.000 0.773 44 A CB 0.051 19.133 19.000 0.137 0.000 1.143 44 A HN -0.051 nan 8.150 nan 0.000 0.463 45 P HA -0.196 nan 4.420 nan 0.000 0.219 45 P C 1.850 179.186 177.300 0.061 0.000 1.146 45 P CA 2.035 65.190 63.100 0.091 0.000 0.808 45 P CB 0.223 31.949 31.700 0.044 0.000 0.779 46 S N -0.498 115.246 115.700 0.074 0.000 2.419 46 S HA -0.145 4.325 4.470 -0.000 0.000 0.233 46 S C 2.048 176.704 174.600 0.093 0.000 1.016 46 S CA 1.090 59.329 58.200 0.064 0.000 0.974 46 S CB -1.358 61.886 63.200 0.072 0.000 0.786 46 S HN 0.128 nan 8.310 nan 0.000 0.492 47 A N 2.522 125.452 122.820 0.183 0.000 2.024 47 A HA -0.089 4.231 4.320 -0.000 0.000 0.220 47 A C 2.270 180.004 177.584 0.251 0.000 1.164 47 A CA 1.542 53.730 52.037 0.252 0.000 0.643 47 A CB -0.820 18.423 19.000 0.405 0.000 0.806 47 A HN 0.684 nan 8.150 nan 0.000 0.451 48 R N -0.539 119.954 120.500 -0.011 0.000 2.105 48 R HA -0.183 4.157 4.340 -0.000 0.000 0.239 48 R C 1.776 177.969 176.300 -0.179 0.000 1.135 48 R CA 1.777 57.613 56.100 -0.441 0.000 0.967 48 R CB -0.258 29.607 30.300 -0.725 0.000 0.861 48 R HN 0.460 nan 8.270 nan 0.000 0.442 49 Q N 0.015 119.747 119.800 -0.114 0.000 2.364 49 Q HA -0.078 4.262 4.340 -0.000 0.000 0.207 49 Q C 1.905 177.835 176.000 -0.118 0.000 0.970 49 Q CA 0.837 56.578 55.803 -0.103 0.000 0.888 49 Q CB -0.107 28.591 28.738 -0.067 0.000 0.951 49 Q HN 0.458 nan 8.270 nan 0.000 0.469 50 M N -0.419 119.085 119.600 -0.159 0.000 2.358 50 M HA -0.049 4.430 4.480 -0.000 0.000 0.264 50 M C 0.133 176.137 176.300 -0.493 0.000 1.064 50 M CA 0.769 55.862 55.300 -0.344 0.000 1.093 50 M CB -0.560 31.693 32.600 -0.579 0.000 1.401 50 M HN -0.019 nan 8.290 nan 0.000 0.440 51 F N 0.371 120.134 119.950 -0.312 0.000 2.415 51 F HA 0.267 4.794 4.527 -0.000 0.000 0.348 51 F C -1.444 174.057 175.800 -0.498 0.000 1.119 51 F CA -2.235 55.441 58.000 -0.540 0.000 1.069 51 F CB 0.352 38.787 39.000 -0.942 0.000 1.124 51 F HN -0.113 nan 8.300 nan 0.000 0.472 52 P HA -0.251 nan 4.420 nan 0.000 0.214 52 P C 1.460 178.739 177.300 -0.035 0.000 1.163 52 P CA 1.722 64.817 63.100 -0.009 0.000 0.889 52 P CB -0.203 31.593 31.700 0.159 0.000 0.790 53 F N -2.336 117.618 119.950 0.006 0.000 2.722 53 F HA 0.118 4.645 4.527 -0.000 0.000 0.298 53 F C 1.478 177.250 175.800 -0.045 0.000 1.175 53 F CA 0.606 58.591 58.000 -0.025 0.000 1.462 53 F CB -1.318 37.653 39.000 -0.049 0.000 1.111 53 F HN -0.149 nan 8.300 nan 0.000 0.592 54 L N -0.895 120.124 121.223 -0.340 0.000 2.840 54 L HA 0.278 4.618 4.340 -0.000 0.000 0.249 54 L C 2.320 179.071 176.870 -0.198 0.000 1.119 54 L CA -0.063 54.596 54.840 -0.302 0.000 0.930 54 L CB -0.197 41.547 42.059 -0.524 0.000 1.295 54 L HN -0.012 nan 8.230 nan 0.000 0.534 55 R N 0.814 121.223 120.500 -0.153 0.000 2.120 55 R HA -0.105 4.235 4.340 -0.000 0.000 0.234 55 R C -0.170 176.088 176.300 -0.070 0.000 1.123 55 R CA 0.889 56.928 56.100 -0.102 0.000 0.975 55 R CB -0.033 30.224 30.300 -0.073 0.000 0.866 55 R HN 0.215 nan 8.270 nan 0.000 0.446 56 D N 0.321 120.690 120.400 -0.052 0.000 2.346 56 D HA -0.007 4.633 4.640 -0.000 0.000 0.267 56 D C -0.017 176.259 176.300 -0.041 0.000 1.320 56 D CA 0.354 54.335 54.000 -0.032 0.000 0.951 56 D CB 0.927 41.722 40.800 -0.008 0.000 1.079 56 D HN -0.025 nan 8.370 nan 0.000 0.509 57 S N 2.159 117.834 115.700 -0.042 0.000 2.894 57 S HA -0.099 4.371 4.470 -0.000 0.000 0.231 57 S C 0.468 175.052 174.600 -0.027 0.000 0.971 57 S CA -0.229 57.946 58.200 -0.042 0.000 1.005 57 S CB -0.581 62.595 63.200 -0.040 0.000 0.799 57 S HN 0.602 nan 8.310 nan 0.000 0.527 58 D N 2.036 122.425 120.400 -0.019 0.000 2.629 58 D HA -0.068 4.572 4.640 -0.000 0.000 0.228 58 D C 0.918 177.210 176.300 -0.013 0.000 1.127 58 D CA 0.022 54.016 54.000 -0.010 0.000 0.855 58 D CB 0.784 41.584 40.800 -0.000 0.000 1.180 58 D HN 0.123 nan 8.370 nan 0.000 0.484 59 V N 1.050 120.958 119.914 -0.010 0.000 4.308 59 V HA 0.251 4.371 4.120 -0.000 0.000 0.265 59 V C -1.881 174.208 176.094 -0.009 0.000 0.981 59 V CA -1.270 61.023 62.300 -0.012 0.000 0.740 59 V CB -1.689 30.128 31.823 -0.010 0.000 1.144 59 V HN 0.558 nan 8.190 nan 0.000 0.363 60 P HA 0.024 nan 4.420 nan 0.000 0.264 60 P C 0.860 178.163 177.300 0.005 0.000 1.173 60 P CA 0.628 63.727 63.100 -0.001 0.000 0.761 60 P CB 0.070 31.772 31.700 0.004 0.000 0.794 61 L N 2.177 123.405 121.223 0.008 0.000 2.081 61 L HA -0.257 4.083 4.340 -0.000 0.000 0.212 61 L C 1.997 178.896 176.870 0.049 0.000 1.080 61 L CA 1.772 56.633 54.840 0.035 0.000 0.754 61 L CB -0.669 41.431 42.059 0.067 0.000 0.893 61 L HN 0.403 nan 8.230 nan 0.000 0.433 62 E N -0.621 119.600 120.200 0.036 0.000 2.209 62 E HA -0.163 4.187 4.350 -0.000 0.000 0.196 62 E C 2.019 178.627 176.600 0.015 0.000 0.993 62 E CA 1.745 58.161 56.400 0.026 0.000 0.819 62 E CB -0.195 29.516 29.700 0.017 0.000 0.745 62 E HN 0.469 nan 8.360 nan 0.000 0.477 63 T N -0.089 114.472 114.554 0.012 0.000 3.010 63 T HA -0.016 4.334 4.350 -0.000 0.000 0.252 63 T C 0.841 175.545 174.700 0.006 0.000 1.047 63 T CA -0.135 61.968 62.100 0.006 0.000 1.140 63 T CB -0.160 68.710 68.868 0.003 0.000 0.885 63 T HN 0.058 nan 8.240 nan 0.000 0.464 64 N N 3.250 121.959 118.700 0.017 0.000 2.332 64 N HA -0.027 4.713 4.740 -0.000 0.000 0.274 64 N C -2.095 173.413 175.510 -0.003 0.000 1.351 64 N CA -1.090 51.973 53.050 0.023 0.000 0.875 64 N CB 1.310 39.835 38.487 0.062 0.000 1.140 64 N HN 0.077 nan 8.380 nan 0.000 0.489 65 P HA -0.051 nan 4.420 nan 0.000 0.220 65 P C 1.100 178.339 177.300 -0.102 0.000 1.152 65 P CA 1.044 64.114 63.100 -0.050 0.000 0.812 65 P CB 0.298 31.974 31.700 -0.040 0.000 0.792 66 K N 0.012 120.323 120.400 -0.147 0.000 2.097 66 K HA -0.124 4.196 4.320 -0.000 0.000 0.205 66 K C 1.912 178.239 176.600 -0.456 0.000 1.050 66 K CA 0.930 57.020 56.287 -0.327 0.000 0.938 66 K CB -1.056 31.180 32.500 -0.440 0.000 0.718 66 K HN -0.077 nan 8.250 nan 0.000 0.442 67 L N 1.415 122.485 121.223 -0.254 0.000 2.046 67 L HA -0.144 4.196 4.340 -0.000 0.000 0.208 67 L C 1.610 178.393 176.870 -0.144 0.000 1.077 67 L CA 1.867 56.655 54.840 -0.088 0.000 0.747 67 L CB -0.371 41.782 42.059 0.157 0.000 0.896 67 L HN 0.128 nan 8.230 nan 0.000 0.432 68 K N -1.409 118.929 120.400 -0.103 0.000 2.097 68 K HA -0.116 4.204 4.320 -0.000 0.000 0.206 68 K C 1.907 178.443 176.600 -0.106 0.000 1.049 68 K CA 1.814 58.048 56.287 -0.087 0.000 0.933 68 K CB -0.520 31.948 32.500 -0.052 0.000 0.717 68 K HN 0.347 nan 8.250 nan 0.000 0.442 69 T N 0.035 114.512 114.554 -0.128 0.000 2.812 69 T HA -0.148 4.202 4.350 -0.000 0.000 0.264 69 T C 1.718 176.332 174.700 -0.143 0.000 1.042 69 T CA 1.496 63.526 62.100 -0.115 0.000 1.140 69 T CB -0.292 68.505 68.868 -0.117 0.000 0.870 69 T HN 0.384 nan 8.240 nan 0.000 0.445 70 H N 1.485 120.366 119.070 -0.315 0.000 2.321 70 H HA 0.102 4.658 4.556 -0.000 0.000 0.300 70 H C 2.222 177.335 175.328 -0.357 0.000 1.087 70 H CA 1.711 57.560 56.048 -0.332 0.000 1.319 70 H CB -0.501 28.977 29.762 -0.472 0.000 1.379 70 H HN 0.278 nan 8.280 nan 0.000 0.501 71 A N 0.080 122.570 122.820 -0.550 0.000 1.883 71 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 71 A C 2.665 180.214 177.584 -0.058 0.000 1.186 71 A CA 1.985 53.639 52.037 -0.637 0.000 0.624 71 A CB -0.972 17.751 19.000 -0.462 0.000 0.822 71 A HN 0.347 nan 8.150 nan 0.000 0.444 72 V N -0.654 119.250 119.914 -0.016 0.000 2.427 72 V HA -0.179 3.941 4.120 -0.000 0.000 0.248 72 V C 2.720 178.908 176.094 0.158 0.000 1.051 72 V CA 2.102 64.487 62.300 0.142 0.000 1.048 72 V CB -0.848 31.032 31.823 0.095 0.000 0.666 72 V HN 0.631 nan 8.190 nan 0.000 0.456 73 S N -0.067 115.644 115.700 0.018 0.000 2.359 73 S HA -0.184 4.286 4.470 -0.000 0.000 0.224 73 S C 1.968 176.602 174.600 0.055 0.000 1.035 73 S CA 2.021 60.227 58.200 0.010 0.000 1.018 73 S CB -0.191 62.961 63.200 -0.080 0.000 0.876 73 S HN 0.347 nan 8.310 nan 0.000 0.448 74 V N 1.076 121.012 119.914 0.036 0.000 2.453 74 V HA -0.044 4.076 4.120 -0.000 0.000 0.247 74 V C 1.962 178.273 176.094 0.362 0.000 1.048 74 V CA 1.840 64.263 62.300 0.206 0.000 1.049 74 V CB -0.819 31.189 31.823 0.308 0.000 0.672 74 V HN 0.617 nan 8.190 nan 0.000 0.457 75 F N 0.830 120.968 119.950 0.313 0.000 2.102 75 F HA -0.164 4.363 4.527 -0.000 0.000 0.298 75 F C 2.208 178.068 175.800 0.100 0.000 1.105 75 F CA 1.793 59.949 58.000 0.260 0.000 1.239 75 F CB -0.349 38.846 39.000 0.326 0.000 0.991 75 F HN -0.040 nan 8.300 nan 0.000 0.474 76 V N 0.971 120.946 119.914 0.103 0.000 2.343 76 V HA -0.362 3.758 4.120 -0.000 0.000 0.247 76 V C 2.550 178.562 176.094 -0.136 0.000 1.051 76 V CA 2.179 64.478 62.300 -0.001 0.000 1.036 76 V CB -0.702 31.247 31.823 0.210 0.000 0.654 76 V HN 0.542 nan 8.190 nan 0.000 0.451 77 M N -0.169 119.409 119.600 -0.037 0.000 2.080 77 M HA -0.219 4.261 4.480 -0.000 0.000 0.260 77 M C 2.186 178.410 176.300 -0.127 0.000 1.068 77 M CA 2.466 57.738 55.300 -0.047 0.000 1.109 77 M CB -0.363 32.253 32.600 0.026 0.000 1.342 77 M HN 0.423 nan 8.290 nan 0.000 0.405 78 T N 0.159 114.640 114.554 -0.121 0.000 2.708 78 T HA -0.161 4.189 4.350 -0.000 0.000 0.266 78 T C 1.774 176.315 174.700 -0.266 0.000 1.037 78 T CA 1.710 63.734 62.100 -0.126 0.000 1.146 78 T CB -0.681 68.174 68.868 -0.021 0.000 0.865 78 T HN 0.555 nan 8.240 nan 0.000 0.435 79 C N 1.625 120.590 119.300 -0.559 0.000 2.425 79 C HA -0.012 4.447 4.460 -0.000 0.000 0.277 79 C C 2.780 177.224 174.990 -0.910 0.000 1.280 79 C CA 0.293 58.842 59.018 -0.783 0.000 1.744 79 C CB -0.984 25.732 27.740 -1.707 0.000 1.989 79 C HN 0.599 nan 8.230 nan 0.000 0.491 80 E N 1.018 120.767 120.200 -0.751 0.000 2.106 80 E HA -0.125 4.225 4.350 -0.000 0.000 0.192 80 E C 2.399 178.828 176.600 -0.286 0.000 0.984 80 E CA 1.216 57.357 56.400 -0.431 0.000 0.806 80 E CB -0.261 29.336 29.700 -0.172 0.000 0.750 80 E HN 0.683 nan 8.360 nan 0.000 0.458 81 A N 1.806 124.470 122.820 -0.258 0.000 1.877 81 A HA -0.132 4.188 4.320 -0.000 0.000 0.216 81 A C 2.439 179.852 177.584 -0.286 0.000 1.186 81 A CA 1.799 53.706 52.037 -0.217 0.000 0.620 81 A CB -0.601 18.291 19.000 -0.180 0.000 0.822 81 A HN 0.285 nan 8.150 nan 0.000 0.443 82 A N -0.274 122.342 122.820 -0.340 0.000 1.902 82 A HA 0.171 4.491 4.320 -0.000 0.000 0.217 82 A C 2.435 179.764 177.584 -0.425 0.000 1.181 82 A CA 2.055 53.807 52.037 -0.474 0.000 0.623 82 A CB -0.914 17.754 19.000 -0.554 0.000 0.818 82 A HN 1.108 nan 8.150 nan 0.000 0.443 83 A N -1.773 120.839 122.820 -0.347 0.000 2.119 83 A HA -0.018 4.302 4.320 -0.000 0.000 0.217 83 A C 1.906 179.434 177.584 -0.094 0.000 1.153 83 A CA 1.286 53.213 52.037 -0.183 0.000 0.692 83 A CB -0.144 18.782 19.000 -0.123 0.000 0.799 83 A HN 0.440 nan 8.150 nan 0.000 0.458 84 Q N -1.237 118.484 119.800 -0.132 0.000 2.319 84 Q HA 0.147 4.487 4.340 -0.000 0.000 0.209 84 Q C 1.667 177.607 176.000 -0.100 0.000 0.884 84 Q CA 0.025 55.779 55.803 -0.082 0.000 0.938 84 Q CB -0.081 28.614 28.738 -0.072 0.000 1.098 84 Q HN 0.537 nan 8.270 nan 0.000 0.517 85 L N 1.536 122.650 121.223 -0.181 0.000 1.970 85 L HA -0.160 4.180 4.340 -0.000 0.000 0.212 85 L C 2.432 179.255 176.870 -0.079 0.000 1.071 85 L CA 2.073 56.782 54.840 -0.218 0.000 0.751 85 L CB -0.506 41.245 42.059 -0.512 0.000 0.889 85 L HN 0.101 nan 8.230 nan 0.000 0.432 86 R N -0.556 119.968 120.500 0.040 0.000 2.081 86 R HA -0.212 4.128 4.340 -0.000 0.000 0.235 86 R C 2.486 178.807 176.300 0.034 0.000 1.131 86 R CA 1.855 58.016 56.100 0.103 0.000 0.960 86 R CB -0.243 30.156 30.300 0.165 0.000 0.856 86 R HN 0.402 nan 8.270 nan 0.000 0.436 87 K N -0.335 120.075 120.400 0.017 0.000 2.026 87 K HA -0.099 4.221 4.320 -0.000 0.000 0.208 87 K C 1.791 178.388 176.600 -0.005 0.000 1.048 87 K CA 1.546 57.837 56.287 0.006 0.000 0.929 87 K CB -0.113 32.390 32.500 0.006 0.000 0.713 87 K HN 0.278 nan 8.250 nan 0.000 0.439 88 A N -0.177 122.632 122.820 -0.019 0.000 2.119 88 A HA 0.137 4.457 4.320 -0.000 0.000 0.216 88 A C 1.447 179.017 177.584 -0.024 0.000 1.152 88 A CA 1.064 53.087 52.037 -0.024 0.000 0.708 88 A CB -0.395 18.582 19.000 -0.037 0.000 0.805 88 A HN 0.563 nan 8.150 nan 0.000 0.460 89 G N -0.406 108.381 108.800 -0.021 0.000 2.166 89 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.260 89 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.260 89 G C 0.116 174.994 174.900 -0.035 0.000 0.986 89 G CA 1.142 46.231 45.100 -0.018 0.000 0.683 89 G HN 1.255 nan 8.290 nan 0.000 0.527 90 K N -1.616 118.749 120.400 -0.057 0.000 2.615 90 K HA 0.653 4.973 4.320 -0.000 0.000 0.291 90 K C -0.626 175.911 176.600 -0.104 0.000 1.017 90 K CA -1.455 54.787 56.287 -0.074 0.000 0.882 90 K CB 0.802 33.269 32.500 -0.055 0.000 1.522 90 K HN -0.031 nan 8.250 nan 0.000 0.412 91 I N 3.045 123.545 120.570 -0.116 0.000 2.587 91 I HA 0.054 4.224 4.170 -0.000 0.000 0.284 91 I C 0.362 176.424 176.117 -0.091 0.000 1.134 91 I CA 0.614 61.838 61.300 -0.127 0.000 1.410 91 I CB 0.226 38.146 38.000 -0.135 0.000 1.392 91 I HN 0.796 nan 8.210 nan 0.000 0.545 92 T N 4.049 118.550 114.554 -0.089 0.000 2.912 92 T HA 0.774 5.124 4.350 -0.000 0.000 0.288 92 T C -0.334 174.331 174.700 -0.060 0.000 1.030 92 T CA -0.799 61.265 62.100 -0.060 0.000 1.020 92 T CB 2.202 71.041 68.868 -0.048 0.000 1.056 92 T HN 0.344 nan 8.240 nan 0.000 0.480 93 V N -0.269 119.625 119.914 -0.034 0.000 2.482 93 V HA 0.614 4.734 4.120 -0.000 0.000 0.295 93 V C 0.026 176.119 176.094 -0.001 0.000 1.026 93 V CA -1.308 60.980 62.300 -0.020 0.000 0.856 93 V CB 1.026 32.848 31.823 -0.001 0.000 1.001 93 V HN 0.965 nan 8.190 nan 0.000 0.424 94 R N 2.741 123.241 120.500 -0.001 0.000 2.570 94 R HA 0.230 4.570 4.340 -0.000 0.000 0.277 94 R C 0.722 177.036 176.300 0.025 0.000 1.039 94 R CA 0.927 57.034 56.100 0.013 0.000 1.065 94 R CB 0.125 30.436 30.300 0.018 0.000 0.964 94 R HN 0.980 nan 8.270 nan 0.000 0.428 95 E N -0.570 119.645 120.200 0.025 0.000 3.673 95 E HA -0.278 4.072 4.350 -0.000 0.000 0.309 95 E C -0.473 176.147 176.600 0.033 0.000 0.819 95 E CA 1.353 57.770 56.400 0.029 0.000 1.111 95 E CB -0.841 28.878 29.700 0.032 0.000 1.561 95 E HN 0.757 nan 8.360 nan 0.000 0.450 96 T N -2.010 112.563 114.554 0.033 0.000 2.606 96 T HA 0.537 4.887 4.350 -0.000 0.000 0.289 96 T C -0.597 174.122 174.700 0.033 0.000 1.113 96 T CA -0.144 61.981 62.100 0.040 0.000 1.106 96 T CB 2.299 71.202 68.868 0.058 0.000 1.611 96 T HN -0.052 nan 8.240 nan 0.000 0.471 97 T N 0.144 114.721 114.554 0.040 0.000 2.894 97 T HA 0.515 4.865 4.350 -0.000 0.000 0.309 97 T C 0.761 175.484 174.700 0.039 0.000 1.208 97 T CA -0.613 61.505 62.100 0.030 0.000 1.016 97 T CB 1.282 70.167 68.868 0.029 0.000 1.192 97 T HN 0.457 nan 8.240 nan 0.000 0.491 98 L N 2.270 123.506 121.223 0.023 0.000 2.083 98 L HA -0.013 4.327 4.340 -0.000 0.000 0.209 98 L C 2.704 179.599 176.870 0.041 0.000 1.083 98 L CA 1.437 56.291 54.840 0.023 0.000 0.752 98 L CB -0.275 41.779 42.059 -0.008 0.000 0.899 98 L HN 0.670 nan 8.230 nan 0.000 0.433 99 K N 0.415 120.836 120.400 0.035 0.000 2.032 99 K HA -0.233 4.087 4.320 -0.000 0.000 0.209 99 K C 2.323 178.962 176.600 0.065 0.000 1.048 99 K CA 1.561 57.874 56.287 0.043 0.000 0.927 99 K CB -0.031 32.487 32.500 0.031 0.000 0.712 99 K HN 0.161 nan 8.250 nan 0.000 0.441 100 R N 0.380 120.920 120.500 0.067 0.000 2.073 100 R HA -0.046 4.294 4.340 -0.000 0.000 0.234 100 R C 2.491 178.865 176.300 0.123 0.000 1.134 100 R CA 1.522 57.671 56.100 0.082 0.000 0.952 100 R CB -0.299 30.044 30.300 0.071 0.000 0.850 100 R HN 0.231 nan 8.270 nan 0.000 0.433 101 L N -0.666 120.647 121.223 0.150 0.000 2.012 101 L HA -0.154 4.186 4.340 -0.000 0.000 0.210 101 L C 2.552 179.629 176.870 0.346 0.000 1.073 101 L CA 1.563 56.560 54.840 0.263 0.000 0.748 101 L CB -0.923 41.271 42.059 0.226 0.000 0.891 101 L HN 0.420 nan 8.230 nan 0.000 0.431 102 G N -0.317 108.607 108.800 0.208 0.000 2.476 102 G HA2 -0.246 3.713 3.960 -0.000 0.000 0.218 102 G HA3 -0.246 3.713 3.960 -0.000 0.000 0.218 102 G C 1.559 176.571 174.900 0.187 0.000 1.164 102 G CA 0.862 46.075 45.100 0.187 0.000 0.768 102 G HN 0.504 nan 8.290 nan 0.000 0.560 103 G N -0.010 108.871 108.800 0.136 0.000 2.446 103 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.217 103 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.217 103 G C 1.862 176.829 174.900 0.112 0.000 1.168 103 G CA 1.804 46.965 45.100 0.102 0.000 0.771 103 G HN 0.395 nan 8.290 nan 0.000 0.551 104 T N 0.409 115.040 114.554 0.128 0.000 2.708 104 T HA -0.097 4.253 4.350 -0.000 0.000 0.266 104 T C 2.104 176.861 174.700 0.095 0.000 1.037 104 T CA 1.691 63.856 62.100 0.109 0.000 1.146 104 T CB -0.356 68.536 68.868 0.041 0.000 0.865 104 T HN 0.492 nan 8.240 nan 0.000 0.435 105 H N 0.145 119.336 119.070 0.202 0.000 2.457 105 H HA 0.091 4.647 4.556 -0.000 0.000 0.294 105 H C 1.932 177.357 175.328 0.162 0.000 1.064 105 H CA 0.605 56.768 56.048 0.191 0.000 1.330 105 H CB -0.235 29.663 29.762 0.228 0.000 1.395 105 H HN 0.077 nan 8.280 nan 0.000 0.541 106 L N 1.076 122.432 121.223 0.222 0.000 2.056 106 L HA -0.100 4.240 4.340 -0.000 0.000 0.207 106 L C 1.776 178.685 176.870 0.065 0.000 1.078 106 L CA 1.729 56.652 54.840 0.138 0.000 0.749 106 L CB -0.383 41.741 42.059 0.107 0.000 0.901 106 L HN 0.048 nan 8.230 nan 0.000 0.433 107 K N -1.734 118.680 120.400 0.024 0.000 2.103 107 K HA -0.187 4.132 4.320 -0.000 0.000 0.207 107 K C 1.664 178.119 176.600 -0.242 0.000 1.048 107 K CA 1.657 57.872 56.287 -0.119 0.000 0.930 107 K CB -0.221 32.179 32.500 -0.167 0.000 0.716 107 K HN 0.299 nan 8.250 nan 0.000 0.444 108 Y N -0.306 119.953 120.300 -0.069 0.000 2.466 108 Y HA 0.123 4.673 4.550 -0.000 0.000 0.272 108 Y C 1.253 177.092 175.900 -0.102 0.000 1.169 108 Y CA 0.432 58.460 58.100 -0.121 0.000 1.285 108 Y CB 0.766 39.099 38.460 -0.212 0.000 1.078 108 Y HN 0.222 nan 8.280 nan 0.000 0.523 109 G N 0.311 109.151 108.800 0.066 0.000 2.147 109 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.244 109 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.244 109 G C -0.128 174.835 174.900 0.106 0.000 1.005 109 G CA 0.140 45.280 45.100 0.067 0.000 0.713 109 G HN 0.103 nan 8.290 nan 0.000 0.515 110 V N 0.467 120.446 119.914 0.108 0.000 2.572 110 V HA 0.557 4.677 4.120 -0.000 0.000 0.291 110 V C 0.958 177.209 176.094 0.261 0.000 1.039 110 V CA 0.607 62.970 62.300 0.106 0.000 1.055 110 V CB 0.937 32.770 31.823 0.018 0.000 0.969 110 V HN 1.144 nan 8.190 nan 0.000 0.482 111 A N 3.366 126.442 122.820 0.428 0.000 2.347 111 A HA 0.595 4.915 4.320 -0.000 0.000 0.301 111 A C 0.818 178.546 177.584 0.239 0.000 1.163 111 A CA -0.527 51.648 52.037 0.229 0.000 0.860 111 A CB 0.701 19.735 19.000 0.057 0.000 1.367 111 A HN 0.692 nan 8.150 nan 0.000 0.461 112 D N 0.469 121.003 120.400 0.223 0.000 2.133 112 D HA -0.111 4.529 4.640 -0.000 0.000 0.195 112 D C 1.973 178.384 176.300 0.185 0.000 0.997 112 D CA 2.180 56.342 54.000 0.270 0.000 0.840 112 D CB -0.521 40.369 40.800 0.150 0.000 0.947 112 D HN 0.659 nan 8.370 nan 0.000 0.452 113 G N -0.430 108.374 108.800 0.006 0.000 2.450 113 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.220 113 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.220 113 G C 1.288 176.167 174.900 -0.034 0.000 1.130 113 G CA 0.981 46.049 45.100 -0.053 0.000 0.760 113 G HN 0.413 nan 8.290 nan 0.000 0.557 114 H N -0.877 118.212 119.070 0.031 0.000 2.357 114 H HA 0.063 4.619 4.556 -0.000 0.000 0.301 114 H C 2.230 177.543 175.328 -0.025 0.000 1.082 114 H CA 1.198 57.215 56.048 -0.052 0.000 1.342 114 H CB -0.138 29.507 29.762 -0.195 0.000 1.389 114 H HN 0.380 nan 8.280 nan 0.000 0.511 115 F N 1.238 121.336 119.950 0.246 0.000 2.293 115 F HA -0.105 4.422 4.527 -0.000 0.000 0.300 115 F C 2.174 178.134 175.800 0.266 0.000 1.086 115 F CA 1.024 59.178 58.000 0.258 0.000 1.375 115 F CB -0.170 38.944 39.000 0.189 0.000 1.045 115 F HN 0.220 nan 8.300 nan 0.000 0.516 116 E N -0.028 120.377 120.200 0.340 0.000 2.031 116 E HA -0.166 4.184 4.350 -0.000 0.000 0.193 116 E C 2.418 179.134 176.600 0.193 0.000 0.994 116 E CA 1.516 58.056 56.400 0.234 0.000 0.800 116 E CB -0.511 29.275 29.700 0.144 0.000 0.752 116 E HN 0.150 nan 8.360 nan 0.000 0.447 117 V N 1.276 121.284 119.914 0.156 0.000 2.332 117 V HA -0.279 3.841 4.120 -0.000 0.000 0.248 117 V C 2.336 178.531 176.094 0.168 0.000 1.055 117 V CA 2.223 64.606 62.300 0.139 0.000 1.038 117 V CB -0.675 31.210 31.823 0.104 0.000 0.651 117 V HN 0.356 nan 8.190 nan 0.000 0.450 118 T N -0.762 113.893 114.554 0.167 0.000 2.821 118 T HA -0.194 4.156 4.350 -0.000 0.000 0.267 118 T C 2.034 176.799 174.700 0.109 0.000 1.046 118 T CA 1.584 63.788 62.100 0.174 0.000 1.139 118 T CB -0.242 68.757 68.868 0.218 0.000 0.871 118 T HN 0.405 nan 8.240 nan 0.000 0.454 119 R N -0.065 120.397 120.500 -0.064 0.000 2.080 119 R HA -0.123 4.217 4.340 -0.000 0.000 0.236 119 R C 2.218 178.408 176.300 -0.185 0.000 1.137 119 R CA 1.643 57.403 56.100 -0.567 0.000 0.943 119 R CB -0.548 29.584 30.300 -0.279 0.000 0.846 119 R HN 0.401 nan 8.270 nan 0.000 0.431 120 F N 0.950 120.846 119.950 -0.090 0.000 2.134 120 F HA -0.139 4.388 4.527 -0.000 0.000 0.299 120 F C 2.160 177.939 175.800 -0.034 0.000 1.097 120 F CA 1.674 59.651 58.000 -0.038 0.000 1.264 120 F CB -0.402 38.598 39.000 0.001 0.000 1.001 120 F HN 0.154 nan 8.300 nan 0.000 0.479 121 A N 0.070 122.955 122.820 0.107 0.000 1.930 121 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 121 A C 2.078 179.665 177.584 0.005 0.000 1.175 121 A CA 1.556 53.635 52.037 0.070 0.000 0.627 121 A CB -1.179 17.903 19.000 0.136 0.000 0.815 121 A HN 0.490 nan 8.150 nan 0.000 0.443 122 L N -0.075 121.104 121.223 -0.073 0.000 1.989 122 L HA -0.140 4.200 4.340 -0.000 0.000 0.211 122 L C 2.319 178.956 176.870 -0.387 0.000 1.071 122 L CA 1.834 56.373 54.840 -0.502 0.000 0.749 122 L CB -0.483 41.192 42.059 -0.640 0.000 0.890 122 L HN 0.411 nan 8.230 nan 0.000 0.431 123 L N -0.797 120.238 121.223 -0.314 0.000 2.046 123 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 123 L C 2.632 179.285 176.870 -0.361 0.000 1.077 123 L CA 1.058 55.761 54.840 -0.228 0.000 0.747 123 L CB -0.795 41.205 42.059 -0.099 0.000 0.896 123 L HN 0.313 nan 8.230 nan 0.000 0.432 124 E N -0.253 119.660 120.200 -0.479 0.000 2.110 124 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 124 E C 2.186 178.546 176.600 -0.399 0.000 0.988 124 E CA 1.610 57.716 56.400 -0.491 0.000 0.804 124 E CB -0.354 29.047 29.700 -0.498 0.000 0.745 124 E HN 0.459 nan 8.360 nan 0.000 0.458 125 T N 1.799 116.162 114.554 -0.319 0.000 2.737 125 T HA -0.062 4.288 4.350 -0.000 0.000 0.265 125 T C 2.145 176.650 174.700 -0.324 0.000 1.038 125 T CA 0.794 62.731 62.100 -0.272 0.000 1.144 125 T CB -0.175 68.566 68.868 -0.213 0.000 0.866 125 T HN 0.104 nan 8.240 nan 0.000 0.434 126 I N 0.963 121.308 120.570 -0.374 0.000 2.179 126 I HA -0.208 3.962 4.170 -0.000 0.000 0.242 126 I C 2.636 178.447 176.117 -0.509 0.000 1.088 126 I CA 1.360 62.426 61.300 -0.391 0.000 1.357 126 I CB -0.382 37.322 38.000 -0.494 0.000 1.051 126 I HN 0.214 nan 8.210 nan 0.000 0.409 127 K N 1.316 121.168 120.400 -0.913 0.000 2.059 127 K HA -0.267 4.052 4.320 -0.000 0.000 0.212 127 K C 1.939 178.095 176.600 -0.740 0.000 1.050 127 K CA 2.045 57.455 56.287 -1.463 0.000 0.927 127 K CB -0.077 31.489 32.500 -1.556 0.000 0.714 127 K HN 0.324 nan 8.250 nan 0.000 0.447 128 E N -0.724 119.182 120.200 -0.490 0.000 2.208 128 E HA -0.110 4.240 4.350 -0.000 0.000 0.193 128 E C 1.746 178.217 176.600 -0.215 0.000 0.988 128 E CA 0.764 56.983 56.400 -0.302 0.000 0.828 128 E CB 0.054 29.613 29.700 -0.236 0.000 0.763 128 E HN 0.460 nan 8.360 nan 0.000 0.478 129 A N 0.549 123.240 122.820 -0.215 0.000 1.970 129 A HA 0.048 4.368 4.320 -0.000 0.000 0.216 129 A C 1.068 178.607 177.584 -0.075 0.000 1.170 129 A CA 0.393 52.352 52.037 -0.129 0.000 0.645 129 A CB 0.001 18.935 19.000 -0.111 0.000 0.816 129 A HN 0.058 nan 8.150 nan 0.000 0.447 130 L N 0.173 121.351 121.223 -0.076 0.000 2.379 130 L HA 0.333 4.673 4.340 -0.000 0.000 0.269 130 L C -2.296 174.593 176.870 0.031 0.000 1.084 130 L CA -2.260 52.593 54.840 0.022 0.000 0.802 130 L CB 0.628 42.760 42.059 0.122 0.000 1.175 130 L HN 0.002 nan 8.230 nan 0.000 0.448 131 P HA -0.037 nan 4.420 nan 0.000 0.262 131 P C 0.212 177.568 177.300 0.093 0.000 1.182 131 P CA 0.116 63.252 63.100 0.059 0.000 0.761 131 P CB 0.788 32.528 31.700 0.066 0.000 0.795 132 A N 3.709 126.572 122.820 0.072 0.000 1.927 132 A HA -0.288 4.032 4.320 -0.000 0.000 0.220 132 A C 1.887 179.548 177.584 0.128 0.000 1.185 132 A CA 2.142 54.240 52.037 0.102 0.000 0.639 132 A CB -1.203 17.835 19.000 0.063 0.000 0.820 132 A HN 0.500 nan 8.150 nan 0.000 0.451 133 D N -1.140 119.315 120.400 0.092 0.000 2.203 133 D HA -0.183 4.457 4.640 -0.000 0.000 0.199 133 D C 1.768 178.125 176.300 0.095 0.000 0.997 133 D CA 1.499 55.547 54.000 0.080 0.000 0.863 133 D CB -0.202 40.635 40.800 0.062 0.000 0.928 133 D HN 0.538 nan 8.370 nan 0.000 0.458 134 M N -1.333 118.350 119.600 0.137 0.000 2.492 134 M HA 0.037 4.517 4.480 -0.000 0.000 0.255 134 M C 0.365 176.782 176.300 0.195 0.000 1.139 134 M CA -0.057 55.334 55.300 0.153 0.000 1.096 134 M CB 0.928 33.638 32.600 0.183 0.000 1.360 134 M HN 0.044 nan 8.290 nan 0.000 0.480 135 W N 1.246 122.565 121.300 0.032 0.000 2.316 135 W HA 0.464 5.124 4.660 -0.000 0.000 0.321 135 W C -0.342 176.194 176.519 0.028 0.000 1.203 135 W CA 0.356 57.719 57.345 0.030 0.000 1.214 135 W CB 1.038 30.504 29.460 0.009 0.000 1.169 135 W HN 0.171 nan 8.180 nan 0.000 0.561 136 G N 4.638 112.860 108.800 -0.965 0.000 2.320 136 G HA2 0.108 4.068 3.960 -0.000 0.000 0.296 136 G HA3 0.108 4.068 3.960 -0.000 0.000 0.296 136 G C -2.482 171.996 174.900 -0.703 0.000 1.306 136 G CA -0.654 44.088 45.100 -0.597 0.000 0.836 136 G HN 0.151 nan 8.290 nan 0.000 0.517 137 P HA -0.065 nan 4.420 nan 0.000 0.216 137 P C 1.166 178.315 177.300 -0.251 0.000 1.150 137 P CA 1.430 64.373 63.100 -0.261 0.000 0.837 137 P CB 0.225 31.846 31.700 -0.131 0.000 0.786 138 E N -0.478 119.587 120.200 -0.225 0.000 2.047 138 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 138 E C 2.130 178.622 176.600 -0.180 0.000 0.987 138 E CA 0.989 57.287 56.400 -0.170 0.000 0.799 138 E CB -0.733 28.887 29.700 -0.133 0.000 0.752 138 E HN 0.152 nan 8.360 nan 0.000 0.449 139 M N 1.595 121.045 119.600 -0.250 0.000 2.073 139 M HA -0.205 4.275 4.480 -0.000 0.000 0.258 139 M C 2.320 178.539 176.300 -0.136 0.000 1.070 139 M CA 1.729 56.924 55.300 -0.174 0.000 1.103 139 M CB -0.339 32.112 32.600 -0.248 0.000 1.321 139 M HN -0.085 nan 8.290 nan 0.000 0.405 140 R N -0.460 119.731 120.500 -0.515 0.000 2.096 140 R HA -0.213 4.127 4.340 -0.000 0.000 0.240 140 R C 1.825 178.156 176.300 0.051 0.000 1.139 140 R CA 2.171 58.171 56.100 -0.166 0.000 0.952 140 R CB -0.405 29.791 30.300 -0.173 0.000 0.854 140 R HN 0.458 nan 8.270 nan 0.000 0.436 141 N N 0.315 118.998 118.700 -0.028 0.000 2.166 141 N HA -0.125 4.615 4.740 -0.000 0.000 0.186 141 N C 1.525 177.072 175.510 0.060 0.000 1.019 141 N CA 1.518 54.579 53.050 0.019 0.000 0.856 141 N CB -0.420 38.049 38.487 -0.030 0.000 0.993 141 N HN 0.351 nan 8.380 nan 0.000 0.426 142 A N 0.006 122.839 122.820 0.022 0.000 1.858 142 A HA -0.110 4.210 4.320 -0.000 0.000 0.216 142 A C 2.098 179.746 177.584 0.106 0.000 1.190 142 A CA 1.139 53.181 52.037 0.009 0.000 0.617 142 A CB -1.163 17.753 19.000 -0.140 0.000 0.827 142 A HN 0.401 nan 8.150 nan 0.000 0.443 143 W N -0.154 121.226 121.300 0.133 0.000 2.358 143 W HA -0.001 4.659 4.660 -0.000 0.000 0.303 143 W C 2.553 179.138 176.519 0.110 0.000 1.208 143 W CA 1.188 58.603 57.345 0.116 0.000 1.274 143 W CB -0.556 28.964 29.460 0.101 0.000 1.138 143 W HN 0.398 nan 8.180 nan 0.000 0.515 144 G N 0.237 109.222 108.800 0.307 0.000 2.440 144 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.218 144 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.218 144 G C 1.235 176.270 174.900 0.225 0.000 1.154 144 G CA 1.300 46.535 45.100 0.224 0.000 0.767 144 G HN 0.320 nan 8.290 nan 0.000 0.552 145 E N 0.468 120.785 120.200 0.194 0.000 2.072 145 E HA 0.065 4.415 4.350 -0.000 0.000 0.190 145 E C 2.951 179.604 176.600 0.089 0.000 0.982 145 E CA 0.580 57.082 56.400 0.170 0.000 0.803 145 E CB -0.167 29.664 29.700 0.218 0.000 0.755 145 E HN 0.395 nan 8.360 nan 0.000 0.453 146 A N 1.000 123.827 122.820 0.012 0.000 1.908 146 A HA -0.238 4.082 4.320 -0.000 0.000 0.218 146 A C 2.058 179.583 177.584 -0.097 0.000 1.181 146 A CA 1.508 53.366 52.037 -0.299 0.000 0.627 146 A CB -0.835 17.879 19.000 -0.477 0.000 0.818 146 A HN 0.414 nan 8.150 nan 0.000 0.445 147 Y N 1.131 121.409 120.300 -0.036 0.000 2.145 147 Y HA -0.223 4.327 4.550 -0.000 0.000 0.286 147 Y C 1.899 177.786 175.900 -0.021 0.000 1.145 147 Y CA 2.049 60.152 58.100 0.005 0.000 1.148 147 Y CB -0.178 38.332 38.460 0.083 0.000 0.981 147 Y HN 0.354 nan 8.280 nan 0.000 0.507 148 D N 0.031 120.529 120.400 0.162 0.000 2.149 148 D HA -0.216 4.424 4.640 -0.000 0.000 0.198 148 D C 2.001 178.231 176.300 -0.115 0.000 0.990 148 D CA 1.665 55.684 54.000 0.031 0.000 0.839 148 D CB -0.326 40.526 40.800 0.087 0.000 0.948 148 D HN 0.585 nan 8.370 nan 0.000 0.460 149 Q N -0.415 119.310 119.800 -0.126 0.000 2.172 149 Q HA -0.074 4.266 4.340 -0.000 0.000 0.200 149 Q C 2.175 178.049 176.000 -0.211 0.000 0.964 149 Q CA 0.330 56.037 55.803 -0.160 0.000 0.855 149 Q CB -0.021 28.613 28.738 -0.173 0.000 0.918 149 Q HN 0.193 nan 8.270 nan 0.000 0.444 150 L N 0.156 121.222 121.223 -0.262 0.000 2.027 150 L HA -0.133 4.207 4.340 -0.000 0.000 0.206 150 L C 2.086 178.748 176.870 -0.346 0.000 1.074 150 L CA 1.487 56.157 54.840 -0.283 0.000 0.745 150 L CB -0.571 41.308 42.059 -0.300 0.000 0.898 150 L HN -0.047 nan 8.230 nan 0.000 0.433 151 V N 0.272 119.889 119.914 -0.495 0.000 2.295 151 V HA -0.287 3.833 4.120 -0.000 0.000 0.246 151 V C 2.844 178.652 176.094 -0.476 0.000 1.049 151 V CA 1.639 63.569 62.300 -0.616 0.000 1.024 151 V CB -1.400 29.987 31.823 -0.726 0.000 0.648 151 V HN 0.618 nan 8.190 nan 0.000 0.447 152 A N 0.031 122.661 122.820 -0.316 0.000 1.917 152 A HA -0.200 4.120 4.320 -0.000 0.000 0.219 152 A C 2.413 179.885 177.584 -0.188 0.000 1.182 152 A CA 2.357 54.263 52.037 -0.218 0.000 0.633 152 A CB -0.807 18.108 19.000 -0.142 0.000 0.819 152 A HN 0.600 nan 8.150 nan 0.000 0.448 153 A N -0.296 122.415 122.820 -0.183 0.000 1.930 153 A HA -0.037 4.283 4.320 -0.000 0.000 0.217 153 A C 2.119 179.629 177.584 -0.124 0.000 1.175 153 A CA 1.480 53.437 52.037 -0.134 0.000 0.627 153 A CB -0.539 18.386 19.000 -0.125 0.000 0.815 153 A HN 0.512 nan 8.150 nan 0.000 0.443 154 I N -0.704 119.763 120.570 -0.172 0.000 2.286 154 I HA -0.226 3.944 4.170 -0.000 0.000 0.245 154 I C 2.428 178.477 176.117 -0.115 0.000 1.104 154 I CA 1.298 62.520 61.300 -0.131 0.000 1.397 154 I CB -0.278 37.612 38.000 -0.183 0.000 1.072 154 I HN 0.268 nan 8.210 nan 0.000 0.417 155 K N 0.472 120.748 120.400 -0.206 0.000 2.063 155 K HA -0.231 4.089 4.320 -0.000 0.000 0.208 155 K C 2.151 178.715 176.600 -0.060 0.000 1.048 155 K CA 1.278 57.481 56.287 -0.140 0.000 0.928 155 K CB -0.211 32.167 32.500 -0.203 0.000 0.713 155 K HN 0.352 nan 8.250 nan 0.000 0.442 156 Q N 0.532 120.291 119.800 -0.068 0.000 2.197 156 Q HA -0.205 4.135 4.340 -0.000 0.000 0.211 156 Q C 1.281 177.273 176.000 -0.013 0.000 0.993 156 Q CA 1.360 57.141 55.803 -0.038 0.000 0.883 156 Q CB 0.064 28.776 28.738 -0.045 0.000 0.916 156 Q HN 0.277 nan 8.270 nan 0.000 0.418 157 E N -0.851 119.346 120.200 -0.006 0.000 2.476 157 E HA 0.031 4.381 4.350 -0.000 0.000 0.191 157 E C 0.987 177.614 176.600 0.045 0.000 1.064 157 E CA 0.275 56.687 56.400 0.021 0.000 0.866 157 E CB 0.201 29.919 29.700 0.029 0.000 0.952 157 E HN 0.438 nan 8.360 nan 0.000 0.492 158 M N -0.439 119.187 119.600 0.045 0.000 2.313 158 M HA 0.142 4.622 4.480 -0.000 0.000 0.273 158 M C 0.322 176.653 176.300 0.053 0.000 1.049 158 M CA 0.288 55.631 55.300 0.071 0.000 1.004 158 M CB 0.806 33.470 32.600 0.107 0.000 1.461 158 M HN -0.262 nan 8.290 nan 0.000 0.514 159 K N 0.419 120.838 120.400 0.032 0.000 2.395 159 K HA 0.586 4.906 4.320 -0.000 0.000 0.247 159 K C -2.311 174.300 176.600 0.018 0.000 0.973 159 K CA -1.613 54.688 56.287 0.024 0.000 0.828 159 K CB 1.358 33.867 32.500 0.014 0.000 1.272 159 K HN -0.162 nan 8.250 nan 0.000 0.439 160 P HA 0.000 nan 4.420 nan 0.000 0.216 160 P CA 0.000 63.107 63.100 0.012 0.000 0.800 160 P CB 0.000 31.706 31.700 0.010 0.000 0.726