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 1s2d_1_C DATA FIRST_RESID 1 DATA SEQUENCE MKAVVPTGKI YLGSPFYSDA QRERAAKAKE LLAKNPSIAH VFFPFDDGFT DATA SEQUENCE DPDEKNPEIG GIRSMVWRDA TYQNDLTGIS NATCGVFLYD MDQLDDGSAF DATA SEQUENCE XIGFMRAMHK PVILVPFTEH PEKEKKMNLM IAQGVTTIID GNTEFEKLAD DATA SEQUENCE YNFNECPSNP VRGYGIY VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.294 176.300 -0.010 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 1 M CB 0.000 32.586 32.600 -0.024 0.000 1.302 2 K N -1.057 119.337 120.400 -0.010 0.000 3.939 2 K HA 0.148 4.501 4.320 0.055 0.000 0.281 2 K C -0.467 176.134 176.600 0.002 0.000 0.981 2 K CA 0.960 57.245 56.287 -0.004 0.000 0.833 2 K CB -2.765 29.732 32.500 -0.004 0.000 1.501 2 K HN 1.579 nan 8.250 nan 0.000 0.445 3 A N 0.990 123.814 122.820 0.007 0.000 2.440 3 A HA 0.605 4.958 4.320 0.055 0.000 0.251 3 A C 1.744 179.336 177.584 0.014 0.000 1.089 3 A CA 0.150 52.195 52.037 0.013 0.000 0.779 3 A CB 0.978 19.991 19.000 0.022 0.000 1.022 3 A HN 1.395 nan 8.150 nan 0.000 0.492 4 V N 2.525 122.447 119.914 0.014 0.000 2.358 4 V HA -0.072 4.081 4.120 0.055 0.000 0.246 4 V C 0.987 177.090 176.094 0.016 0.000 1.047 4 V CA 2.068 64.376 62.300 0.012 0.000 1.035 4 V CB -0.963 30.867 31.823 0.011 0.000 0.658 4 V HN 0.910 nan 8.190 nan 0.000 0.452 5 V N -4.197 115.729 119.914 0.020 0.000 2.962 5 V HA 0.645 4.798 4.120 0.055 0.000 0.313 5 V C -3.043 173.072 176.094 0.034 0.000 1.099 5 V CA -2.853 59.461 62.300 0.025 0.000 0.971 5 V CB 1.326 33.163 31.823 0.023 0.000 1.028 5 V HN 0.048 nan 8.190 nan 0.000 0.430 6 P HA 0.275 nan 4.420 nan 0.000 0.268 6 P C 0.574 177.910 177.300 0.060 0.000 1.205 6 P CA 0.402 63.535 63.100 0.056 0.000 0.771 6 P CB 0.713 32.450 31.700 0.060 0.000 0.858 7 T N -1.674 112.923 114.554 0.072 0.000 3.043 7 T HA 0.235 4.618 4.350 0.055 0.000 0.272 7 T C 0.908 175.665 174.700 0.094 0.000 0.990 7 T CA -0.202 61.941 62.100 0.072 0.000 0.897 7 T CB -0.325 68.580 68.868 0.062 0.000 1.111 7 T HN 0.394 nan 8.240 nan 0.000 0.529 8 G N 1.824 110.695 108.800 0.118 0.000 2.356 8 G HA2 0.440 4.433 3.960 0.055 0.000 0.273 8 G HA3 0.440 4.433 3.960 0.055 0.000 0.273 8 G C -0.595 174.344 174.900 0.066 0.000 1.213 8 G CA -0.560 44.618 45.100 0.130 0.000 0.955 8 G HN 0.417 nan 8.290 nan 0.000 0.454 9 K N 3.604 124.046 120.400 0.069 0.000 2.464 9 K HA 0.248 4.601 4.320 0.055 0.000 0.252 9 K C -0.477 176.150 176.600 0.045 0.000 1.000 9 K CA -0.762 55.576 56.287 0.086 0.000 0.951 9 K CB 1.714 34.288 32.500 0.123 0.000 1.183 9 K HN 0.281 nan 8.250 nan 0.000 0.445 10 I N 2.961 123.502 120.570 -0.049 0.000 2.365 10 I HA 0.101 4.304 4.170 0.055 0.000 0.291 10 I C -0.146 175.997 176.117 0.042 0.000 1.004 10 I CA -0.630 60.613 61.300 -0.095 0.000 1.311 10 I CB 0.277 38.093 38.000 -0.306 0.000 1.401 10 I HN 0.537 nan 8.210 nan 0.000 0.491 11 Y N 7.298 127.573 120.300 -0.041 0.000 2.504 11 Y HA 0.366 4.955 4.550 0.065 0.000 0.339 11 Y C -0.366 175.450 175.900 -0.141 0.000 0.974 11 Y CA -0.842 57.260 58.100 0.003 0.000 1.232 11 Y CB 1.044 39.502 38.460 -0.004 0.000 1.108 11 Y HN 0.466 nan 8.280 nan 0.000 0.509 12 L N 7.253 128.273 121.223 -0.339 0.000 2.356 12 L HA 0.486 4.859 4.340 0.055 0.000 0.282 12 L C 0.450 177.085 176.870 -0.391 0.000 1.132 12 L CA 0.025 54.703 54.840 -0.269 0.000 0.923 12 L CB -0.360 41.662 42.059 -0.062 0.000 1.278 12 L HN 0.768 nan 8.230 nan 0.000 0.436 13 G N 2.609 111.026 108.800 -0.638 0.000 2.415 13 G HA2 0.504 4.497 3.960 0.055 0.000 0.269 13 G HA3 0.504 4.497 3.960 0.055 0.000 0.269 13 G C -0.741 174.187 174.900 0.046 0.000 1.209 13 G CA 0.084 44.924 45.100 -0.432 0.000 0.835 13 G HN 0.717 nan 8.290 nan 0.000 0.534 14 S N 2.076 117.899 115.700 0.206 0.000 2.614 14 S HA 0.582 5.085 4.470 0.055 0.000 0.280 14 S C -3.103 171.617 174.600 0.200 0.000 1.111 14 S CA -0.864 57.490 58.200 0.257 0.000 0.847 14 S CB 1.982 65.358 63.200 0.293 0.000 1.079 14 S HN 0.497 nan 8.310 nan 0.000 0.452 15 P HA 0.437 nan 4.420 nan 0.000 0.276 15 P C -0.920 176.094 177.300 -0.477 0.000 1.244 15 P CA -0.276 62.680 63.100 -0.239 0.000 0.801 15 P CB 0.314 31.945 31.700 -0.116 0.000 1.006 16 F N 0.903 119.981 119.950 -1.453 0.000 2.505 16 F HA 0.302 4.863 4.527 0.056 0.000 0.383 16 F C 0.013 175.277 175.800 -0.892 0.000 1.509 16 F CA -0.322 56.988 58.000 -1.151 0.000 1.101 16 F CB 0.055 37.957 39.000 -1.830 0.000 1.367 16 F HN 0.139 nan 8.300 nan 0.000 0.523 17 Y N -1.315 118.859 120.300 -0.211 0.000 2.498 17 Y HA 0.269 4.852 4.550 0.054 0.000 0.259 17 Y C 1.383 177.171 175.900 -0.187 0.000 1.086 17 Y CA 0.176 58.183 58.100 -0.155 0.000 1.287 17 Y CB 0.220 38.648 38.460 -0.055 0.000 1.146 17 Y HN 0.135 nan 8.280 nan 0.000 0.523 18 S N -0.686 114.930 115.700 -0.141 0.000 2.689 18 S HA 0.236 4.739 4.470 0.055 0.000 0.306 18 S C 0.167 174.621 174.600 -0.243 0.000 1.104 18 S CA -0.749 57.365 58.200 -0.143 0.000 0.973 18 S CB 1.767 64.915 63.200 -0.088 0.000 1.121 18 S HN 0.050 nan 8.310 nan 0.000 0.523 19 D N 1.219 121.507 120.400 -0.188 0.000 2.117 19 D HA -0.037 4.636 4.640 0.055 0.000 0.197 19 D C 2.205 178.383 176.300 -0.203 0.000 0.987 19 D CA 1.742 55.623 54.000 -0.198 0.000 0.829 19 D CB -0.837 39.884 40.800 -0.132 0.000 0.961 19 D HN 0.687 nan 8.370 nan 0.000 0.460 20 A N 1.060 123.778 122.820 -0.171 0.000 1.908 20 A HA -0.255 4.099 4.320 0.055 0.000 0.218 20 A C 2.173 179.615 177.584 -0.238 0.000 1.181 20 A CA 1.597 53.529 52.037 -0.174 0.000 0.627 20 A CB -0.672 18.242 19.000 -0.144 0.000 0.818 20 A HN 0.227 nan 8.150 nan 0.000 0.445 21 Q N -0.811 118.836 119.800 -0.256 0.000 2.079 21 Q HA -0.139 4.234 4.340 0.055 0.000 0.200 21 Q C 2.357 178.182 176.000 -0.293 0.000 0.974 21 Q CA 1.480 57.113 55.803 -0.283 0.000 0.840 21 Q CB -0.173 28.407 28.738 -0.265 0.000 0.898 21 Q HN 0.631 nan 8.270 nan 0.000 0.430 22 R N 0.621 120.868 120.500 -0.421 0.000 2.096 22 R HA -0.162 4.212 4.340 0.055 0.000 0.235 22 R C 2.223 178.389 176.300 -0.223 0.000 1.127 22 R CA 1.363 57.164 56.100 -0.499 0.000 0.968 22 R CB -0.182 29.657 30.300 -0.768 0.000 0.861 22 R HN 0.353 nan 8.270 nan 0.000 0.440 23 E N 1.170 121.248 120.200 -0.204 0.000 2.077 23 E HA -0.207 4.176 4.350 0.055 0.000 0.193 23 E C 1.947 178.490 176.600 -0.096 0.000 0.989 23 E CA 1.100 57.423 56.400 -0.128 0.000 0.800 23 E CB 0.137 29.768 29.700 -0.114 0.000 0.746 23 E HN 0.268 nan 8.360 nan 0.000 0.452 24 R N 0.136 120.533 120.500 -0.172 0.000 2.073 24 R HA -0.104 4.269 4.340 0.055 0.000 0.234 24 R C 2.496 178.781 176.300 -0.025 0.000 1.134 24 R CA 1.258 57.247 56.100 -0.186 0.000 0.952 24 R CB -0.385 29.528 30.300 -0.646 0.000 0.850 24 R HN 0.176 nan 8.270 nan 0.000 0.433 25 A N 1.266 124.033 122.820 -0.088 0.000 1.908 25 A HA -0.140 4.213 4.320 0.055 0.000 0.218 25 A C 2.370 179.815 177.584 -0.231 0.000 1.181 25 A CA 1.767 53.712 52.037 -0.153 0.000 0.627 25 A CB -0.664 18.279 19.000 -0.095 0.000 0.818 25 A HN 0.418 nan 8.150 nan 0.000 0.445 26 A N -0.351 122.386 122.820 -0.139 0.000 1.898 26 A HA -0.150 4.203 4.320 0.055 0.000 0.216 26 A C 2.147 179.666 177.584 -0.108 0.000 1.181 26 A CA 1.957 53.914 52.037 -0.132 0.000 0.620 26 A CB -0.438 18.514 19.000 -0.079 0.000 0.819 26 A HN 0.544 nan 8.150 nan 0.000 0.442 27 K N -0.356 120.014 120.400 -0.049 0.000 2.097 27 K HA -0.045 4.308 4.320 0.055 0.000 0.205 27 K C 2.145 178.646 176.600 -0.165 0.000 1.050 27 K CA 1.105 57.345 56.287 -0.078 0.000 0.938 27 K CB -0.313 32.200 32.500 0.023 0.000 0.718 27 K HN 0.357 nan 8.250 nan 0.000 0.442 28 A N 1.565 124.379 122.820 -0.010 0.000 1.908 28 A HA -0.203 4.150 4.320 0.055 0.000 0.218 28 A C 1.901 179.422 177.584 -0.104 0.000 1.181 28 A CA 1.749 53.791 52.037 0.008 0.000 0.627 28 A CB -0.386 18.733 19.000 0.198 0.000 0.818 28 A HN 0.311 nan 8.150 nan 0.000 0.445 29 K N -0.361 119.943 120.400 -0.161 0.000 2.063 29 K HA -0.184 4.169 4.320 0.055 0.000 0.208 29 K C 2.016 178.536 176.600 -0.133 0.000 1.048 29 K CA 1.744 57.922 56.287 -0.180 0.000 0.928 29 K CB -0.215 32.146 32.500 -0.232 0.000 0.713 29 K HN 0.648 nan 8.250 nan 0.000 0.442 30 E N 0.778 120.900 120.200 -0.130 0.000 2.051 30 E HA -0.184 4.199 4.350 0.055 0.000 0.192 30 E C 2.117 178.655 176.600 -0.104 0.000 0.991 30 E CA 1.057 57.393 56.400 -0.108 0.000 0.799 30 E CB -0.117 29.517 29.700 -0.109 0.000 0.748 30 E HN 0.218 nan 8.360 nan 0.000 0.449 31 L N 0.639 121.776 121.223 -0.144 0.000 2.046 31 L HA -0.198 4.176 4.340 0.055 0.000 0.208 31 L C 2.482 179.326 176.870 -0.042 0.000 1.077 31 L CA 0.897 55.662 54.840 -0.125 0.000 0.747 31 L CB -0.338 41.581 42.059 -0.234 0.000 0.896 31 L HN 0.161 nan 8.230 nan 0.000 0.432 32 L N -0.484 120.715 121.223 -0.039 0.000 2.131 32 L HA -0.171 4.202 4.340 0.055 0.000 0.210 32 L C 2.812 179.674 176.870 -0.013 0.000 1.092 32 L CA 0.963 55.799 54.840 -0.007 0.000 0.759 32 L CB -0.714 41.304 42.059 -0.068 0.000 0.903 32 L HN 0.240 nan 8.230 nan 0.000 0.435 33 A N 0.088 122.885 122.820 -0.039 0.000 2.019 33 A HA -0.187 4.167 4.320 0.055 0.000 0.219 33 A C 2.195 179.776 177.584 -0.005 0.000 1.164 33 A CA 1.417 53.437 52.037 -0.028 0.000 0.644 33 A CB -0.280 18.694 19.000 -0.042 0.000 0.805 33 A HN 0.364 nan 8.150 nan 0.000 0.449 34 K N -0.202 120.198 120.400 -0.001 0.000 2.459 34 K HA 0.023 4.376 4.320 0.055 0.000 0.193 34 K C 0.201 176.825 176.600 0.039 0.000 1.030 34 K CA -0.128 56.166 56.287 0.011 0.000 1.026 34 K CB 0.014 32.513 32.500 -0.001 0.000 0.809 34 K HN 0.288 nan 8.250 nan 0.000 0.504 35 N N 2.307 121.048 118.700 0.067 0.000 2.408 35 N HA 0.039 4.812 4.740 0.055 0.000 0.257 35 N C -1.787 173.782 175.510 0.099 0.000 1.064 35 N CA -1.707 51.412 53.050 0.115 0.000 0.952 35 N CB 1.255 39.875 38.487 0.220 0.000 1.093 35 N HN -0.048 nan 8.380 nan 0.000 0.490 36 P HA -0.057 nan 4.420 nan 0.000 0.234 36 P C 0.697 178.044 177.300 0.079 0.000 1.167 36 P CA 0.665 63.803 63.100 0.064 0.000 0.763 36 P CB 0.263 31.990 31.700 0.044 0.000 0.835 37 S N -1.290 114.481 115.700 0.118 0.000 2.558 37 S HA 0.117 4.620 4.470 0.055 0.000 0.217 37 S C 0.871 175.569 174.600 0.164 0.000 0.975 37 S CA -0.368 57.914 58.200 0.136 0.000 0.912 37 S CB -0.727 62.567 63.200 0.156 0.000 0.776 37 S HN 0.032 nan 8.310 nan 0.000 0.526 38 I N 1.520 122.175 120.570 0.141 0.000 2.365 38 I HA 0.452 4.655 4.170 0.055 0.000 0.291 38 I C 1.098 177.255 176.117 0.067 0.000 1.004 38 I CA -0.439 60.911 61.300 0.085 0.000 1.311 38 I CB 1.674 39.688 38.000 0.023 0.000 1.401 38 I HN 0.229 nan 8.210 nan 0.000 0.491 39 A N 5.407 128.272 122.820 0.074 0.000 1.993 39 A HA 0.129 4.482 4.320 0.055 0.000 0.207 39 A C 0.643 178.318 177.584 0.151 0.000 1.224 39 A CA 0.762 52.855 52.037 0.092 0.000 0.749 39 A CB 0.256 19.308 19.000 0.088 0.000 0.884 39 A HN 0.790 nan 8.150 nan 0.000 0.467 40 H N -1.275 117.800 119.070 0.009 0.000 3.079 40 H HA 0.523 5.111 4.556 0.054 0.000 0.356 40 H C -2.411 172.920 175.328 0.005 0.000 1.221 40 H CA -0.395 55.663 56.048 0.016 0.000 1.185 40 H CB 1.949 31.733 29.762 0.037 0.000 1.882 40 H HN -0.010 nan 8.280 nan 0.000 0.543 41 V N 5.303 124.829 119.914 -0.647 0.000 2.483 41 V HA 0.227 4.380 4.120 0.055 0.000 0.297 41 V C -0.718 175.039 176.094 -0.563 0.000 1.027 41 V CA -0.690 61.340 62.300 -0.451 0.000 0.855 41 V CB 1.504 33.160 31.823 -0.278 0.000 0.995 41 V HN 0.529 nan 8.190 nan 0.000 0.424 42 F N 6.378 126.091 119.950 -0.396 0.000 2.411 42 F HA 0.690 5.253 4.527 0.060 0.000 0.352 42 F C -1.048 174.648 175.800 -0.172 0.000 1.123 42 F CA -0.991 56.883 58.000 -0.210 0.000 1.044 42 F CB 1.142 40.135 39.000 -0.012 0.000 1.135 42 F HN 0.438 nan 8.300 nan 0.000 0.461 43 F N 10.116 129.498 119.950 -0.947 0.000 2.382 43 F HA 0.485 5.045 4.527 0.055 0.000 0.361 43 F C -1.755 173.387 175.800 -1.098 0.000 1.109 43 F CA -3.054 54.463 58.000 -0.806 0.000 1.031 43 F CB 1.162 39.876 39.000 -0.476 0.000 1.234 43 F HN 0.343 nan 8.300 nan 0.000 0.445 44 P HA -0.238 nan 4.420 nan 0.000 0.218 44 P C 1.158 177.809 177.300 -1.081 0.000 1.146 44 P CA 1.692 64.107 63.100 -1.141 0.000 0.820 44 P CB -0.083 31.114 31.700 -0.839 0.000 0.778 45 F N -0.372 118.868 119.950 -1.183 0.000 2.797 45 F HA 0.041 4.602 4.527 0.057 0.000 0.302 45 F C 1.955 177.487 175.800 -0.447 0.000 1.130 45 F CA 0.222 57.738 58.000 -0.807 0.000 1.387 45 F CB -0.524 37.755 39.000 -1.200 0.000 1.107 45 F HN -0.179 nan 8.300 nan 0.000 0.577 46 D N 0.127 120.390 120.400 -0.229 0.000 2.081 46 D HA -0.108 4.565 4.640 0.055 0.000 0.194 46 D C 0.340 176.612 176.300 -0.047 0.000 0.986 46 D CA 1.380 55.339 54.000 -0.069 0.000 0.837 46 D CB -0.158 40.588 40.800 -0.090 0.000 0.985 46 D HN 0.112 nan 8.370 nan 0.000 0.448 47 D N -0.224 120.134 120.400 -0.071 0.000 2.308 47 D HA 0.479 5.152 4.640 0.055 0.000 0.242 47 D C 0.279 176.588 176.300 0.016 0.000 1.059 47 D CA -0.204 53.797 54.000 0.001 0.000 0.830 47 D CB 1.991 42.808 40.800 0.028 0.000 1.161 47 D HN 0.019 nan 8.370 nan 0.000 0.494 48 G N 0.619 109.464 108.800 0.075 0.000 2.521 48 G HA2 0.484 4.477 3.960 0.055 0.000 0.323 48 G HA3 0.484 4.477 3.960 0.055 0.000 0.323 48 G C -1.139 173.881 174.900 0.199 0.000 1.211 48 G CA -0.549 44.637 45.100 0.144 0.000 0.979 48 G HN 0.330 nan 8.290 nan 0.000 0.490 49 F N 0.117 120.114 119.950 0.078 0.000 2.399 49 F HA 0.639 5.200 4.527 0.058 0.000 0.334 49 F C 0.066 176.022 175.800 0.260 0.000 1.097 49 F CA -0.493 57.548 58.000 0.069 0.000 1.076 49 F CB 2.182 41.117 39.000 -0.109 0.000 1.162 49 F HN 0.307 nan 8.300 nan 0.000 0.495 50 T N 4.732 118.877 114.554 -0.681 0.000 2.791 50 T HA 0.141 4.524 4.350 0.055 0.000 0.288 50 T C -1.323 172.962 174.700 -0.692 0.000 0.999 50 T CA -0.495 61.359 62.100 -0.410 0.000 0.952 50 T CB 0.617 69.346 68.868 -0.231 0.000 0.938 50 T HN 0.470 nan 8.240 nan 0.000 0.444 51 D N 4.376 124.668 120.400 -0.179 0.000 2.380 51 D HA 0.275 4.948 4.640 0.055 0.000 0.230 51 D C -1.525 174.766 176.300 -0.016 0.000 1.154 51 D CA -2.356 51.654 54.000 0.017 0.000 0.859 51 D CB 1.667 42.646 40.800 0.298 0.000 1.045 51 D HN 0.115 nan 8.370 nan 0.000 0.495 52 P HA -0.086 nan 4.420 nan 0.000 0.219 52 P C 0.573 177.876 177.300 0.004 0.000 1.146 52 P CA 0.835 63.919 63.100 -0.026 0.000 0.808 52 P CB 0.408 32.096 31.700 -0.020 0.000 0.779 53 D N -1.126 119.294 120.400 0.032 0.000 2.289 53 D HA -0.060 4.614 4.640 0.055 0.000 0.207 53 D C 0.646 176.965 176.300 0.032 0.000 0.966 53 D CA 0.233 54.255 54.000 0.037 0.000 0.868 53 D CB -0.140 40.694 40.800 0.056 0.000 0.943 53 D HN 0.141 nan 8.370 nan 0.000 0.514 54 E N 0.031 120.253 120.200 0.035 0.000 2.029 54 E HA 0.164 4.547 4.350 0.055 0.000 0.276 54 E C 1.286 177.878 176.600 -0.012 0.000 1.163 54 E CA -0.283 56.126 56.400 0.016 0.000 0.909 54 E CB 0.651 30.362 29.700 0.018 0.000 1.046 54 E HN 0.158 nan 8.360 nan 0.000 0.406 55 K N 3.069 123.461 120.400 -0.012 0.000 1.980 55 K HA -0.225 4.128 4.320 0.055 0.000 0.229 55 K C 1.014 177.596 176.600 -0.031 0.000 1.026 55 K CA 2.004 58.280 56.287 -0.018 0.000 1.055 55 K CB -1.610 30.881 32.500 -0.015 0.000 0.741 55 K HN 0.689 nan 8.250 nan 0.000 0.448 56 N N 2.494 121.172 118.700 -0.037 0.000 2.621 56 N HA 0.508 5.281 4.740 0.055 0.000 0.237 56 N C -2.632 172.837 175.510 -0.068 0.000 0.997 56 N CA -1.318 51.704 53.050 -0.045 0.000 0.918 56 N CB 0.509 38.974 38.487 -0.036 0.000 1.122 56 N HN 0.483 nan 8.380 nan 0.000 0.510 57 P HA 0.351 nan 4.420 nan 0.000 0.266 57 P C -0.095 177.127 177.300 -0.129 0.000 1.215 57 P CA 0.349 63.361 63.100 -0.146 0.000 0.763 57 P CB 0.681 32.278 31.700 -0.173 0.000 0.806 58 E N 4.127 124.242 120.200 -0.141 0.000 2.102 58 E HA 0.288 4.671 4.350 0.055 0.000 0.263 58 E C -0.042 176.481 176.600 -0.129 0.000 0.894 58 E CA -0.738 55.598 56.400 -0.107 0.000 0.746 58 E CB 0.172 29.824 29.700 -0.080 0.000 1.129 58 E HN 0.528 nan 8.360 nan 0.000 0.416 59 I N 2.690 123.200 120.570 -0.101 0.000 2.691 59 I HA 0.339 4.542 4.170 0.055 0.000 0.288 59 I C 1.533 177.618 176.117 -0.054 0.000 1.143 59 I CA 1.593 62.845 61.300 -0.079 0.000 1.364 59 I CB -0.011 37.981 38.000 -0.013 0.000 1.435 59 I HN 0.934 nan 8.210 nan 0.000 0.551 60 G N 4.023 112.781 108.800 -0.070 0.000 2.296 60 G HA2 -0.144 3.850 3.960 0.055 0.000 0.188 60 G HA3 -0.144 3.850 3.960 0.055 0.000 0.188 60 G C 0.444 175.308 174.900 -0.060 0.000 1.000 60 G CA -0.338 44.729 45.100 -0.055 0.000 0.672 60 G HN 0.818 nan 8.290 nan 0.000 0.483 61 G N -0.202 108.552 108.800 -0.077 0.000 2.543 61 G HA2 0.584 4.577 3.960 0.055 0.000 0.290 61 G HA3 0.584 4.577 3.960 0.055 0.000 0.290 61 G C 1.382 176.241 174.900 -0.069 0.000 1.310 61 G CA -0.151 44.908 45.100 -0.068 0.000 1.025 61 G HN 0.328 nan 8.290 nan 0.000 0.502 62 I N -0.308 120.231 120.570 -0.051 0.000 2.074 62 I HA -0.199 4.004 4.170 0.055 0.000 0.238 62 I C 0.850 176.948 176.117 -0.031 0.000 1.037 62 I CA 1.597 62.878 61.300 -0.032 0.000 1.301 62 I CB -0.334 37.654 38.000 -0.021 0.000 1.016 62 I HN 0.484 nan 8.210 nan 0.000 0.400 63 R N 0.543 121.006 120.500 -0.061 0.000 1.094 63 R HA -0.099 4.274 4.340 0.055 0.000 0.425 63 R C 0.100 176.433 176.300 0.055 0.000 1.354 63 R CA 0.349 56.409 56.100 -0.066 0.000 1.170 63 R CB -1.113 29.089 30.300 -0.164 0.000 3.409 63 R HN 0.580 nan 8.270 nan 0.000 0.505 64 S N 1.806 117.560 115.700 0.089 0.000 2.566 64 S HA 0.111 4.614 4.470 0.055 0.000 0.280 64 S C 1.216 175.931 174.600 0.193 0.000 1.343 64 S CA 0.020 58.302 58.200 0.136 0.000 1.036 64 S CB 0.963 64.255 63.200 0.154 0.000 0.866 64 S HN 0.605 nan 8.310 nan 0.000 0.526 65 M N 2.832 122.506 119.600 0.125 0.000 2.296 65 M HA 0.021 4.534 4.480 0.055 0.000 0.265 65 M C 1.612 177.968 176.300 0.093 0.000 1.064 65 M CA 1.209 56.565 55.300 0.093 0.000 1.109 65 M CB -0.967 31.662 32.600 0.047 0.000 1.396 65 M HN 0.682 nan 8.290 nan 0.000 0.430 66 V N -1.236 118.755 119.914 0.129 0.000 2.307 66 V HA -0.273 3.880 4.120 0.055 0.000 0.245 66 V C 1.996 178.160 176.094 0.116 0.000 1.045 66 V CA 2.047 64.414 62.300 0.111 0.000 1.024 66 V CB -1.086 30.845 31.823 0.181 0.000 0.651 66 V HN 0.774 nan 8.190 nan 0.000 0.449 67 W N 1.185 122.559 121.300 0.123 0.000 2.358 67 W HA -0.155 4.541 4.660 0.059 0.000 0.303 67 W C 2.662 179.209 176.519 0.046 0.000 1.208 67 W CA 1.667 59.125 57.345 0.188 0.000 1.274 67 W CB -0.143 29.443 29.460 0.209 0.000 1.138 67 W HN 0.033 nan 8.180 nan 0.000 0.515 68 R N 0.107 120.739 120.500 0.220 0.000 2.080 68 R HA -0.185 4.188 4.340 0.055 0.000 0.236 68 R C 1.885 178.081 176.300 -0.174 0.000 1.137 68 R CA 1.938 58.049 56.100 0.017 0.000 0.943 68 R CB -0.840 29.537 30.300 0.129 0.000 0.846 68 R HN 0.121 nan 8.270 nan 0.000 0.431 69 D N 0.351 120.676 120.400 -0.126 0.000 2.104 69 D HA -0.152 4.521 4.640 0.055 0.000 0.194 69 D C 1.831 177.992 176.300 -0.231 0.000 0.994 69 D CA 1.705 55.629 54.000 -0.127 0.000 0.830 69 D CB -0.294 40.441 40.800 -0.107 0.000 0.959 69 D HN 0.268 nan 8.370 nan 0.000 0.452 70 A N 0.186 122.738 122.820 -0.447 0.000 1.877 70 A HA -0.160 4.193 4.320 0.055 0.000 0.216 70 A C 2.394 179.653 177.584 -0.541 0.000 1.186 70 A CA 2.266 53.908 52.037 -0.659 0.000 0.620 70 A CB -0.894 17.239 19.000 -1.444 0.000 0.822 70 A HN 0.241 nan 8.150 nan 0.000 0.443 71 T N -1.572 112.586 114.554 -0.659 0.000 2.777 71 T HA -0.144 4.239 4.350 0.055 0.000 0.266 71 T C 1.823 176.308 174.700 -0.359 0.000 1.040 71 T CA 1.564 63.291 62.100 -0.622 0.000 1.141 71 T CB -0.456 67.703 68.868 -1.181 0.000 0.868 71 T HN 0.551 nan 8.240 nan 0.000 0.444 72 Y N 2.123 122.179 120.300 -0.407 0.000 2.128 72 Y HA -0.210 4.372 4.550 0.054 0.000 0.284 72 Y C 2.664 178.415 175.900 -0.249 0.000 1.154 72 Y CA 1.714 59.640 58.100 -0.290 0.000 1.149 72 Y CB -0.510 37.804 38.460 -0.243 0.000 0.976 72 Y HN 0.069 nan 8.280 nan 0.000 0.505 73 Q N 0.668 120.305 119.800 -0.272 0.000 2.167 73 Q HA -0.162 4.211 4.340 0.055 0.000 0.202 73 Q C 1.793 177.608 176.000 -0.309 0.000 0.970 73 Q CA 1.907 57.514 55.803 -0.326 0.000 0.855 73 Q CB -0.492 28.122 28.738 -0.207 0.000 0.911 73 Q HN 0.455 nan 8.270 nan 0.000 0.438 74 N N 0.606 119.153 118.700 -0.255 0.000 2.120 74 N HA -0.124 4.650 4.740 0.055 0.000 0.188 74 N C 0.915 176.344 175.510 -0.135 0.000 1.024 74 N CA 1.455 54.409 53.050 -0.159 0.000 0.852 74 N CB -0.261 38.178 38.487 -0.081 0.000 1.003 74 N HN 0.338 nan 8.380 nan 0.000 0.424 75 D N 0.356 120.658 120.400 -0.163 0.000 2.219 75 D HA -0.035 4.638 4.640 0.055 0.000 0.205 75 D C 2.004 178.166 176.300 -0.228 0.000 0.970 75 D CA 0.399 54.364 54.000 -0.059 0.000 0.851 75 D CB -0.024 40.706 40.800 -0.116 0.000 0.943 75 D HN 0.287 nan 8.370 nan 0.000 0.488 76 L N 0.217 121.162 121.223 -0.463 0.000 2.162 76 L HA -0.043 4.330 4.340 0.055 0.000 0.205 76 L C 2.338 178.963 176.870 -0.409 0.000 1.086 76 L CA 0.810 55.306 54.840 -0.573 0.000 0.778 76 L CB -0.454 41.197 42.059 -0.681 0.000 0.928 76 L HN -0.040 nan 8.230 nan 0.000 0.446 77 T N -0.007 114.335 114.554 -0.353 0.000 2.788 77 T HA -0.132 4.252 4.350 0.055 0.000 0.268 77 T C 1.829 176.282 174.700 -0.412 0.000 1.044 77 T CA 1.425 63.337 62.100 -0.314 0.000 1.139 77 T CB -0.402 68.302 68.868 -0.272 0.000 0.867 77 T HN 0.548 nan 8.240 nan 0.000 0.454 78 G N 0.973 109.406 108.800 -0.611 0.000 2.422 78 G HA2 -0.110 3.883 3.960 0.055 0.000 0.218 78 G HA3 -0.110 3.883 3.960 0.055 0.000 0.218 78 G C 1.524 176.258 174.900 -0.277 0.000 1.146 78 G CA 0.356 44.972 45.100 -0.806 0.000 0.769 78 G HN 0.478 nan 8.290 nan 0.000 0.547 79 I N 0.600 120.887 120.570 -0.471 0.000 2.202 79 I HA -0.156 4.047 4.170 0.055 0.000 0.242 79 I C 3.027 179.026 176.117 -0.196 0.000 1.091 79 I CA 1.229 62.225 61.300 -0.505 0.000 1.368 79 I CB -0.201 37.438 38.000 -0.602 0.000 1.058 79 I HN 0.277 nan 8.210 nan 0.000 0.410 80 S N 1.193 116.791 115.700 -0.171 0.000 2.353 80 S HA -0.209 4.294 4.470 0.055 0.000 0.222 80 S C 1.897 176.456 174.600 -0.069 0.000 1.035 80 S CA 1.910 60.060 58.200 -0.083 0.000 1.025 80 S CB -0.296 62.850 63.200 -0.090 0.000 0.902 80 S HN 0.402 nan 8.310 nan 0.000 0.440 81 N N 1.917 120.555 118.700 -0.105 0.000 2.188 81 N HA 0.100 4.873 4.740 0.055 0.000 0.184 81 N C 0.755 176.263 175.510 -0.003 0.000 1.018 81 N CA 0.889 53.900 53.050 -0.064 0.000 0.858 81 N CB -0.963 37.465 38.487 -0.099 0.000 0.989 81 N HN 0.536 nan 8.380 nan 0.000 0.426 82 A N 0.408 123.236 122.820 0.014 0.000 2.483 82 A HA 0.217 4.570 4.320 0.055 0.000 0.238 82 A C 1.395 179.024 177.584 0.074 0.000 1.070 82 A CA 0.433 52.517 52.037 0.079 0.000 0.770 82 A CB 0.169 19.251 19.000 0.136 0.000 1.008 82 A HN 0.406 nan 8.150 nan 0.000 0.497 83 T N -2.147 112.465 114.554 0.097 0.000 3.037 83 T HA 0.236 4.619 4.350 0.055 0.000 0.252 83 T C 0.431 175.217 174.700 0.145 0.000 1.073 83 T CA 0.574 62.738 62.100 0.107 0.000 1.091 83 T CB -0.525 68.410 68.868 0.111 0.000 0.935 83 T HN 0.989 nan 8.240 nan 0.000 0.488 84 C N 0.761 120.158 119.300 0.162 0.000 2.985 84 C HA 0.807 5.301 4.460 0.055 0.000 0.314 84 C C 0.204 175.323 174.990 0.216 0.000 1.215 84 C CA -0.446 58.703 59.018 0.218 0.000 1.414 84 C CB 0.980 28.913 27.740 0.322 0.000 1.842 84 C HN 0.671 nan 8.230 nan 0.000 0.477 85 G N 2.290 111.261 108.800 0.286 0.000 2.371 85 G HA2 0.644 4.637 3.960 0.055 0.000 0.326 85 G HA3 0.644 4.637 3.960 0.055 0.000 0.326 85 G C -1.401 173.657 174.900 0.262 0.000 1.127 85 G CA -0.263 45.030 45.100 0.322 0.000 0.885 85 G HN 0.985 nan 8.290 nan 0.000 0.477 86 V N 2.325 122.233 119.914 -0.010 0.000 2.462 86 V HA 0.365 4.518 4.120 0.055 0.000 0.288 86 V C -1.172 174.864 176.094 -0.097 0.000 1.020 86 V CA -0.590 61.755 62.300 0.075 0.000 0.857 86 V CB 0.805 32.662 31.823 0.056 0.000 1.013 86 V HN 0.623 nan 8.190 nan 0.000 0.431 87 F N 4.973 125.050 119.950 0.211 0.000 2.411 87 F HA 0.524 5.082 4.527 0.052 0.000 0.352 87 F C -0.007 175.967 175.800 0.290 0.000 1.123 87 F CA -0.888 57.266 58.000 0.257 0.000 1.044 87 F CB 1.657 40.826 39.000 0.281 0.000 1.135 87 F HN 0.202 nan 8.300 nan 0.000 0.461 88 L N 5.274 126.743 121.223 0.409 0.000 2.404 88 L HA 0.094 4.467 4.340 0.055 0.000 0.277 88 L C -0.641 176.485 176.870 0.426 0.000 1.184 88 L CA -0.531 54.554 54.840 0.409 0.000 1.013 88 L CB -1.424 40.743 42.059 0.180 0.000 1.318 88 L HN 0.435 nan 8.230 nan 0.000 0.435 89 Y N 2.110 122.612 120.300 0.338 0.000 2.486 89 Y HA 0.109 4.692 4.550 0.056 0.000 0.348 89 Y C 0.780 176.822 175.900 0.237 0.000 1.000 89 Y CA -0.260 57.989 58.100 0.249 0.000 1.253 89 Y CB 0.348 38.909 38.460 0.168 0.000 1.140 89 Y HN 0.452 nan 8.280 nan 0.000 0.526 90 D N 6.284 126.643 120.400 -0.067 0.000 2.338 90 D HA 0.020 4.693 4.640 0.055 0.000 0.255 90 D C 0.590 176.847 176.300 -0.072 0.000 1.237 90 D CA 0.043 54.024 54.000 -0.032 0.000 0.883 90 D CB 0.879 41.632 40.800 -0.078 0.000 1.087 90 D HN 0.613 nan 8.370 nan 0.000 0.485 91 M N 2.327 121.981 119.600 0.089 0.000 2.556 91 M HA -0.013 4.500 4.480 0.055 0.000 0.245 91 M C 0.562 176.928 176.300 0.110 0.000 1.128 91 M CA 0.395 55.777 55.300 0.136 0.000 1.069 91 M CB -0.032 32.696 32.600 0.214 0.000 1.469 91 M HN 0.303 nan 8.290 nan 0.000 0.494 92 D N 0.290 120.736 120.400 0.076 0.000 2.338 92 D HA 0.048 4.721 4.640 0.055 0.000 0.224 92 D C 0.501 176.837 176.300 0.060 0.000 0.967 92 D CA 0.710 54.763 54.000 0.088 0.000 0.896 92 D CB 0.351 41.196 40.800 0.075 0.000 1.028 92 D HN 0.372 nan 8.370 nan 0.000 0.493 93 Q N 1.015 120.831 119.800 0.026 0.000 2.674 93 Q HA 0.344 4.717 4.340 0.055 0.000 0.249 93 Q C -0.557 175.438 176.000 -0.009 0.000 1.011 93 Q CA -0.283 55.533 55.803 0.022 0.000 0.734 93 Q CB 1.942 30.698 28.738 0.029 0.000 1.201 93 Q HN 0.085 nan 8.270 nan 0.000 0.498 94 L N 1.757 122.972 121.223 -0.012 0.000 2.578 94 L HA -0.031 4.342 4.340 0.055 0.000 0.279 94 L C 0.333 177.190 176.870 -0.021 0.000 1.227 94 L CA 0.455 55.257 54.840 -0.062 0.000 0.900 94 L CB 0.048 42.122 42.059 0.025 0.000 1.144 94 L HN 0.469 nan 8.230 nan 0.000 0.496 95 D N 2.152 122.508 120.400 -0.073 0.000 2.412 95 D HA 0.068 4.741 4.640 0.055 0.000 0.224 95 D C 0.753 177.133 176.300 0.134 0.000 1.093 95 D CA -0.577 53.468 54.000 0.075 0.000 0.850 95 D CB 1.010 41.876 40.800 0.111 0.000 1.046 95 D HN 0.494 nan 8.370 nan 0.000 0.507 96 D N 2.149 122.643 120.400 0.155 0.000 2.219 96 D HA -0.095 4.578 4.640 0.055 0.000 0.205 96 D C 1.886 178.332 176.300 0.242 0.000 0.970 96 D CA 0.887 54.999 54.000 0.187 0.000 0.851 96 D CB -0.558 40.333 40.800 0.151 0.000 0.943 96 D HN 0.498 nan 8.370 nan 0.000 0.488 97 G N 0.279 109.222 108.800 0.240 0.000 2.421 97 G HA2 -0.258 3.735 3.960 0.055 0.000 0.216 97 G HA3 -0.258 3.735 3.960 0.055 0.000 0.216 97 G C 1.842 176.952 174.900 0.351 0.000 1.171 97 G CA 1.012 46.265 45.100 0.254 0.000 0.775 97 G HN 0.348 nan 8.290 nan 0.000 0.543 98 S N 0.977 116.897 115.700 0.366 0.000 2.368 98 S HA -0.044 4.459 4.470 0.055 0.000 0.225 98 S C 2.784 177.583 174.600 0.330 0.000 1.030 98 S CA 1.297 59.771 58.200 0.457 0.000 0.999 98 S CB -0.389 63.086 63.200 0.459 0.000 0.844 98 S HN 0.584 nan 8.310 nan 0.000 0.459 99 A N 0.869 123.882 122.820 0.321 0.000 1.930 99 A HA 0.084 4.438 4.320 0.055 0.000 0.217 99 A C 1.020 178.717 177.584 0.188 0.000 1.175 99 A CA 0.625 52.797 52.037 0.226 0.000 0.627 99 A CB -0.644 18.505 19.000 0.248 0.000 0.815 99 A HN 0.463 nan 8.150 nan 0.000 0.443 103 G N 1.096 109.822 108.800 -0.123 0.000 2.422 103 G HA2 -0.259 3.734 3.960 0.055 0.000 0.218 103 G HA3 -0.259 3.734 3.960 0.055 0.000 0.218 103 G C 1.389 176.198 174.900 -0.151 0.000 1.146 103 G CA 1.034 46.046 45.100 -0.147 0.000 0.769 103 G HN 0.286 nan 8.290 nan 0.000 0.547 104 F N 0.906 120.694 119.950 -0.269 0.000 2.102 104 F HA 0.018 4.598 4.527 0.088 0.000 0.298 104 F C 2.882 178.583 175.800 -0.165 0.000 1.105 104 F CA 1.542 59.396 58.000 -0.245 0.000 1.239 104 F CB 0.003 38.878 39.000 -0.208 0.000 0.991 104 F HN 0.031 nan 8.300 nan 0.000 0.474 105 M N -0.643 119.036 119.600 0.132 0.000 2.159 105 M HA -0.181 4.332 4.480 0.055 0.000 0.263 105 M C 2.110 178.389 176.300 -0.035 0.000 1.063 105 M CA 1.269 56.615 55.300 0.077 0.000 1.110 105 M CB -0.380 32.304 32.600 0.139 0.000 1.374 105 M HN -0.019 nan 8.290 nan 0.000 0.411 106 R N 0.252 120.700 120.500 -0.087 0.000 2.148 106 R HA 0.041 4.414 4.340 0.055 0.000 0.227 106 R C 2.141 178.273 176.300 -0.280 0.000 1.103 106 R CA 1.356 57.373 56.100 -0.138 0.000 0.983 106 R CB -0.997 29.227 30.300 -0.126 0.000 0.874 106 R HN 0.383 nan 8.270 nan 0.000 0.451 107 A N 0.501 123.127 122.820 -0.322 0.000 2.015 107 A HA -0.041 4.312 4.320 0.055 0.000 0.219 107 A C 1.950 179.226 177.584 -0.512 0.000 1.163 107 A CA 0.954 52.729 52.037 -0.436 0.000 0.646 107 A CB -0.263 18.474 19.000 -0.438 0.000 0.806 107 A HN 0.187 nan 8.150 nan 0.000 0.448 108 M N -1.263 118.125 119.600 -0.353 0.000 2.561 108 M HA 0.099 4.612 4.480 0.055 0.000 0.238 108 M C 0.009 176.289 176.300 -0.033 0.000 1.131 108 M CA 0.248 55.438 55.300 -0.182 0.000 1.046 108 M CB -0.127 32.423 32.600 -0.083 0.000 1.532 108 M HN 0.554 nan 8.290 nan 0.000 0.497 109 H N -1.409 117.632 119.070 -0.048 0.000 3.080 109 H HA -0.128 4.395 4.556 -0.054 0.000 0.254 109 H C -0.304 175.029 175.328 0.008 0.000 1.179 109 H CA 0.683 56.718 56.048 -0.022 0.000 1.144 109 H CB -1.795 27.954 29.762 -0.023 0.000 1.261 109 H HN 0.450 nan 8.280 nan 0.000 0.333 110 K N 2.419 122.873 120.400 0.090 0.000 2.218 110 K HA 0.235 4.588 4.320 0.055 0.000 0.276 110 K C -1.959 174.709 176.600 0.115 0.000 1.022 110 K CA -1.366 54.985 56.287 0.106 0.000 0.946 110 K CB 0.927 33.487 32.500 0.100 0.000 1.000 110 K HN 0.010 nan 8.250 nan 0.000 0.468 111 P HA 0.053 nan 4.420 nan 0.000 0.272 111 P C -0.740 176.675 177.300 0.191 0.000 1.223 111 P CA -0.259 62.932 63.100 0.151 0.000 0.784 111 P CB 0.800 32.605 31.700 0.176 0.000 0.923 112 V N 3.812 123.829 119.914 0.172 0.000 2.525 112 V HA 0.262 4.415 4.120 0.055 0.000 0.299 112 V C 0.116 176.323 176.094 0.187 0.000 1.034 112 V CA -0.684 61.752 62.300 0.226 0.000 0.863 112 V CB 1.808 33.720 31.823 0.148 0.000 0.999 112 V HN 0.363 nan 8.190 nan 0.000 0.423 113 I N 5.435 126.153 120.570 0.247 0.000 2.331 113 I HA 0.430 4.633 4.170 0.055 0.000 0.292 113 I C -0.273 175.956 176.117 0.186 0.000 0.998 113 I CA -0.626 60.757 61.300 0.139 0.000 1.267 113 I CB 1.380 39.432 38.000 0.087 0.000 1.386 113 I HN 0.423 nan 8.210 nan 0.000 0.476 114 L N 7.688 128.954 121.223 0.071 0.000 2.296 114 L HA 0.471 4.844 4.340 0.055 0.000 0.286 114 L C -0.378 176.514 176.870 0.037 0.000 1.023 114 L CA -0.227 54.645 54.840 0.053 0.000 0.812 114 L CB 1.505 43.497 42.059 -0.112 0.000 1.223 114 L HN 0.332 nan 8.230 nan 0.000 0.421 115 V N 7.221 127.199 119.914 0.106 0.000 2.235 115 V HA 0.364 4.517 4.120 0.055 0.000 0.266 115 V C -2.180 173.881 176.094 -0.055 0.000 1.055 115 V CA -1.264 61.026 62.300 -0.016 0.000 0.844 115 V CB 0.691 32.562 31.823 0.079 0.000 1.097 115 V HN 0.666 nan 8.190 nan 0.000 0.453 116 P HA 0.380 nan 4.420 nan 0.000 0.275 116 P C -1.037 176.115 177.300 -0.246 0.000 1.227 116 P CA -0.013 63.101 63.100 0.024 0.000 0.781 116 P CB 1.009 32.749 31.700 0.067 0.000 0.906 117 F N 0.346 120.319 119.950 0.038 0.000 2.577 117 F HA 0.603 5.162 4.527 0.054 0.000 0.318 117 F C 0.745 176.548 175.800 0.004 0.000 1.065 117 F CA -0.360 57.624 58.000 -0.027 0.000 0.929 117 F CB 2.594 41.535 39.000 -0.098 0.000 1.237 117 F HN 0.189 nan 8.300 nan 0.000 0.468 118 T N 0.096 114.751 114.554 0.168 0.000 2.982 118 T HA 0.491 4.875 4.350 0.055 0.000 0.321 118 T C -0.012 174.680 174.700 -0.012 0.000 1.229 118 T CA 0.120 62.266 62.100 0.077 0.000 1.044 118 T CB 1.610 70.537 68.868 0.098 0.000 1.184 118 T HN 0.809 nan 8.240 nan 0.000 0.477 119 E N 1.975 122.064 120.200 -0.185 0.000 2.479 119 E HA 0.133 4.516 4.350 0.055 0.000 0.193 119 E C 0.171 176.519 176.600 -0.421 0.000 1.049 119 E CA 0.446 56.653 56.400 -0.323 0.000 0.870 119 E CB -0.064 29.369 29.700 -0.445 0.000 0.944 119 E HN 0.726 nan 8.360 nan 0.000 0.492 120 H N -0.426 118.671 119.070 0.046 0.000 2.423 120 H HA 0.262 4.851 4.556 0.055 0.000 0.237 120 H C -2.200 173.149 175.328 0.035 0.000 1.391 120 H CA -2.425 53.644 56.048 0.035 0.000 1.453 120 H CB 1.402 31.183 29.762 0.032 0.000 1.484 120 H HN 0.122 nan 8.280 nan 0.000 0.505 121 P HA -0.158 nan 4.420 nan 0.000 0.222 121 P C 1.689 179.021 177.300 0.053 0.000 1.147 121 P CA 0.967 64.105 63.100 0.063 0.000 0.790 121 P CB 0.522 32.246 31.700 0.041 0.000 0.780 122 E N 0.434 120.675 120.200 0.067 0.000 2.285 122 E HA -0.060 4.323 4.350 0.055 0.000 0.194 122 E C 0.412 177.033 176.600 0.036 0.000 0.997 122 E CA 0.649 57.074 56.400 0.041 0.000 0.845 122 E CB -0.366 29.356 29.700 0.037 0.000 0.782 122 E HN 0.201 nan 8.360 nan 0.000 0.491 123 K N 1.364 121.800 120.400 0.060 0.000 2.230 123 K HA 0.040 4.393 4.320 0.055 0.000 0.253 123 K C 0.227 176.850 176.600 0.039 0.000 1.008 123 K CA -0.195 56.120 56.287 0.047 0.000 0.910 123 K CB 0.453 32.996 32.500 0.071 0.000 0.994 123 K HN 0.082 nan 8.250 nan 0.000 0.495 124 E N 1.650 121.871 120.200 0.034 0.000 2.465 124 E HA -0.101 4.282 4.350 0.055 0.000 0.260 124 E C -0.843 175.795 176.600 0.062 0.000 0.980 124 E CA 0.417 56.838 56.400 0.034 0.000 0.927 124 E CB 0.483 30.203 29.700 0.034 0.000 0.934 124 E HN 0.164 nan 8.360 nan 0.000 0.459 125 K N 4.760 125.175 120.400 0.025 0.000 2.250 125 K HA 0.212 4.565 4.320 0.055 0.000 0.285 125 K C -0.585 176.130 176.600 0.192 0.000 1.097 125 K CA -0.012 56.285 56.287 0.018 0.000 0.913 125 K CB 0.754 33.064 32.500 -0.316 0.000 1.179 125 K HN 0.286 nan 8.250 nan 0.000 0.462 126 K N 2.737 123.352 120.400 0.359 0.000 2.422 126 K HA 0.489 4.842 4.320 0.055 0.000 0.251 126 K C -0.990 175.885 176.600 0.459 0.000 0.933 126 K CA -0.715 55.817 56.287 0.409 0.000 0.798 126 K CB 2.398 35.104 32.500 0.342 0.000 1.238 126 K HN 0.341 nan 8.250 nan 0.000 0.428 127 M N 1.922 121.707 119.600 0.307 0.000 2.484 127 M HA 0.270 4.783 4.480 0.055 0.000 0.289 127 M C -1.396 174.699 176.300 -0.342 0.000 1.206 127 M CA -0.803 54.517 55.300 0.034 0.000 0.892 127 M CB 2.285 34.749 32.600 -0.227 0.000 1.712 127 M HN 0.656 nan 8.290 nan 0.000 0.462 128 N N 1.678 120.123 118.700 -0.424 0.000 2.492 128 N HA 0.072 4.845 4.740 0.055 0.000 0.262 128 N C 0.715 175.987 175.510 -0.396 0.000 1.202 128 N CA -0.206 52.441 53.050 -0.672 0.000 0.926 128 N CB 0.905 39.230 38.487 -0.269 0.000 1.078 128 N HN 0.695 nan 8.380 nan 0.000 0.454 129 L N 4.142 125.145 121.223 -0.366 0.000 2.081 129 L HA -0.184 4.189 4.340 0.055 0.000 0.212 129 L C 1.683 178.453 176.870 -0.166 0.000 1.080 129 L CA 1.733 56.445 54.840 -0.213 0.000 0.754 129 L CB -0.379 41.586 42.059 -0.156 0.000 0.893 129 L HN 0.754 nan 8.230 nan 0.000 0.433 130 M N -0.910 118.597 119.600 -0.155 0.000 2.149 130 M HA -0.185 4.328 4.480 0.055 0.000 0.261 130 M C 2.220 178.427 176.300 -0.154 0.000 1.064 130 M CA 1.470 56.694 55.300 -0.128 0.000 1.102 130 M CB -1.172 31.369 32.600 -0.098 0.000 1.369 130 M HN 0.251 nan 8.290 nan 0.000 0.408 131 I N -0.172 120.285 120.570 -0.189 0.000 2.333 131 I HA -0.076 4.127 4.170 0.055 0.000 0.246 131 I C 2.548 178.515 176.117 -0.249 0.000 1.106 131 I CA 1.151 62.297 61.300 -0.256 0.000 1.411 131 I CB -1.661 36.142 38.000 -0.328 0.000 1.082 131 I HN 0.151 nan 8.210 nan 0.000 0.420 132 A N 0.002 122.686 122.820 -0.226 0.000 1.933 132 A HA -0.231 4.122 4.320 0.055 0.000 0.218 132 A C 2.249 179.754 177.584 -0.132 0.000 1.175 132 A CA 1.682 53.603 52.037 -0.193 0.000 0.628 132 A CB -0.411 18.491 19.000 -0.164 0.000 0.814 132 A HN 0.382 nan 8.150 nan 0.000 0.444 133 Q N -1.183 118.546 119.800 -0.119 0.000 2.373 133 Q HA 0.182 4.555 4.340 0.055 0.000 0.210 133 Q C 1.944 177.893 176.000 -0.085 0.000 0.913 133 Q CA 1.070 56.822 55.803 -0.085 0.000 0.911 133 Q CB -0.373 28.321 28.738 -0.073 0.000 1.040 133 Q HN 0.517 nan 8.270 nan 0.000 0.521 134 G N -0.413 108.321 108.800 -0.111 0.000 2.402 134 G HA2 -0.078 3.916 3.960 0.055 0.000 0.216 134 G HA3 -0.078 3.916 3.960 0.055 0.000 0.216 134 G C 0.350 175.192 174.900 -0.096 0.000 1.162 134 G CA 0.282 45.317 45.100 -0.108 0.000 0.777 134 G HN 0.194 nan 8.290 nan 0.000 0.539 135 V N 1.454 121.295 119.914 -0.121 0.000 2.763 135 V HA 0.169 4.322 4.120 0.055 0.000 0.306 135 V C 1.916 177.985 176.094 -0.041 0.000 1.059 135 V CA 1.186 63.430 62.300 -0.093 0.000 1.138 135 V CB 1.466 33.205 31.823 -0.140 0.000 0.940 135 V HN 0.531 nan 8.190 nan 0.000 0.489 136 T N -0.151 114.405 114.554 0.003 0.000 3.040 136 T HA 0.122 4.505 4.350 0.055 0.000 0.252 136 T C 0.590 175.314 174.700 0.039 0.000 1.064 136 T CA 0.289 62.407 62.100 0.029 0.000 1.110 136 T CB 0.293 69.198 68.868 0.062 0.000 0.921 136 T HN 0.606 nan 8.240 nan 0.000 0.480 137 T N 1.601 116.176 114.554 0.035 0.000 2.971 137 T HA 0.627 5.010 4.350 0.055 0.000 0.304 137 T C -1.418 173.270 174.700 -0.019 0.000 1.038 137 T CA -0.621 61.494 62.100 0.024 0.000 1.007 137 T CB 2.212 71.108 68.868 0.047 0.000 1.055 137 T HN 0.387 nan 8.240 nan 0.000 0.451 138 I N 3.657 124.214 120.570 -0.021 0.000 2.441 138 I HA 0.686 4.889 4.170 0.055 0.000 0.295 138 I C -1.457 174.640 176.117 -0.034 0.000 0.994 138 I CA -1.325 59.956 61.300 -0.033 0.000 1.144 138 I CB 0.890 38.878 38.000 -0.020 0.000 1.314 138 I HN 0.649 nan 8.210 nan 0.000 0.445 139 I N 6.227 126.768 120.570 -0.049 0.000 2.497 139 I HA 0.185 4.388 4.170 0.055 0.000 0.284 139 I C -1.010 175.062 176.117 -0.074 0.000 1.060 139 I CA -0.611 60.661 61.300 -0.048 0.000 1.071 139 I CB 1.736 39.697 38.000 -0.065 0.000 1.216 139 I HN 0.534 nan 8.210 nan 0.000 0.442 140 D N 4.431 124.792 120.400 -0.065 0.000 2.487 140 D HA 0.076 4.750 4.640 0.055 0.000 0.243 140 D C 1.392 177.513 176.300 -0.297 0.000 1.154 140 D CA 0.789 54.709 54.000 -0.132 0.000 0.876 140 D CB 1.471 42.234 40.800 -0.061 0.000 1.161 140 D HN 0.684 nan 8.370 nan 0.000 0.478 141 G N 3.806 112.197 108.800 -0.682 0.000 2.408 141 G HA2 -0.267 3.726 3.960 0.055 0.000 0.217 141 G HA3 -0.267 3.726 3.960 0.055 0.000 0.217 141 G C 1.365 175.786 174.900 -0.797 0.000 1.150 141 G CA 0.140 44.353 45.100 -1.479 0.000 0.776 141 G HN 0.545 nan 8.290 nan 0.000 0.542 142 N N 0.105 118.546 118.700 -0.431 0.000 2.270 142 N HA -0.088 4.685 4.740 0.055 0.000 0.181 142 N C 2.194 177.692 175.510 -0.019 0.000 1.016 142 N CA 1.845 54.827 53.050 -0.112 0.000 0.870 142 N CB 0.054 38.507 38.487 -0.056 0.000 0.979 142 N HN 0.541 nan 8.380 nan 0.000 0.431 143 T N -3.388 111.147 114.554 -0.032 0.000 2.969 143 T HA 0.247 4.630 4.350 0.055 0.000 0.258 143 T C 0.898 175.623 174.700 0.043 0.000 0.962 143 T CA -0.239 61.872 62.100 0.018 0.000 0.903 143 T CB 0.286 69.158 68.868 0.006 0.000 1.177 143 T HN 0.012 nan 8.240 nan 0.000 0.511 144 E N 0.166 120.388 120.200 0.037 0.000 2.734 144 E HA 0.334 4.717 4.350 0.055 0.000 0.211 144 E C 0.393 177.084 176.600 0.151 0.000 0.991 144 E CA -0.471 55.970 56.400 0.069 0.000 1.065 144 E CB 0.197 29.917 29.700 0.033 0.000 1.047 144 E HN 0.173 nan 8.360 nan 0.000 0.470 145 F N 2.805 122.743 119.950 -0.020 0.000 2.120 145 F HA -0.291 4.268 4.527 0.054 0.000 0.300 145 F C 2.408 178.241 175.800 0.054 0.000 1.095 145 F CA 2.220 60.236 58.000 0.028 0.000 1.249 145 F CB -0.649 38.412 39.000 0.101 0.000 0.995 145 F HN 0.246 nan 8.300 nan 0.000 0.480 146 E N 0.381 120.656 120.200 0.124 0.000 2.209 146 E HA -0.249 4.134 4.350 0.055 0.000 0.196 146 E C 2.059 178.679 176.600 0.034 0.000 0.993 146 E CA 1.594 57.994 56.400 -0.001 0.000 0.819 146 E CB -1.013 28.695 29.700 0.014 0.000 0.745 146 E HN 0.581 nan 8.360 nan 0.000 0.477 147 K N -0.353 120.096 120.400 0.080 0.000 2.281 147 K HA 0.028 4.381 4.320 0.055 0.000 0.203 147 K C 2.144 178.811 176.600 0.112 0.000 1.046 147 K CA 1.020 57.358 56.287 0.085 0.000 0.938 147 K CB -0.270 32.278 32.500 0.079 0.000 0.737 147 K HN 0.373 nan 8.250 nan 0.000 0.458 148 L N 0.255 121.555 121.223 0.128 0.000 2.261 148 L HA -0.176 4.197 4.340 0.055 0.000 0.216 148 L C 2.328 179.330 176.870 0.219 0.000 1.114 148 L CA 0.739 55.702 54.840 0.205 0.000 0.777 148 L CB -0.471 41.714 42.059 0.209 0.000 0.910 148 L HN 0.208 nan 8.230 nan 0.000 0.440 149 A N -0.941 121.945 122.820 0.111 0.000 2.123 149 A HA -0.097 4.256 4.320 0.055 0.000 0.214 149 A C 1.567 179.216 177.584 0.107 0.000 1.152 149 A CA 1.139 53.230 52.037 0.090 0.000 0.728 149 A CB -0.048 18.966 19.000 0.022 0.000 0.814 149 A HN 0.381 nan 8.150 nan 0.000 0.464 150 D N -2.822 117.643 120.400 0.108 0.000 2.498 150 D HA 0.091 4.764 4.640 0.055 0.000 0.223 150 D C -0.144 176.193 176.300 0.061 0.000 1.125 150 D CA -0.276 53.770 54.000 0.076 0.000 0.835 150 D CB -0.088 40.741 40.800 0.048 0.000 1.086 150 D HN 0.438 nan 8.370 nan 0.000 0.510 151 Y N 2.798 123.042 120.300 -0.093 0.000 2.717 151 Y HA -0.014 4.567 4.550 0.053 0.000 0.330 151 Y C 0.581 176.265 175.900 -0.360 0.000 1.217 151 Y CA -0.157 57.776 58.100 -0.279 0.000 1.506 151 Y CB 0.335 38.517 38.460 -0.464 0.000 1.268 151 Y HN -0.260 nan 8.280 nan 0.000 0.561 152 N N 6.044 124.292 118.700 -0.752 0.000 2.421 152 N HA -0.011 4.762 4.740 0.055 0.000 0.260 152 N C -0.318 174.850 175.510 -0.570 0.000 1.173 152 N CA 0.269 53.017 53.050 -0.504 0.000 0.960 152 N CB -0.443 37.820 38.487 -0.374 0.000 1.273 152 N HN 0.644 nan 8.380 nan 0.000 0.497 153 F N 1.315 121.231 119.950 -0.056 0.000 2.802 153 F HA 0.139 4.698 4.527 0.052 0.000 0.300 153 F C 1.745 177.562 175.800 0.029 0.000 1.168 153 F CA 0.031 58.069 58.000 0.063 0.000 1.433 153 F CB 0.088 39.180 39.000 0.154 0.000 1.115 153 F HN 0.452 nan 8.300 nan 0.000 0.582 154 N N 0.481 119.244 118.700 0.105 0.000 2.376 154 N HA -0.107 4.666 4.740 0.055 0.000 0.177 154 N C 1.606 177.136 175.510 0.034 0.000 1.024 154 N CA 1.342 54.435 53.050 0.073 0.000 0.893 154 N CB -0.061 38.447 38.487 0.035 0.000 0.980 154 N HN 0.548 nan 8.380 nan 0.000 0.439 155 E N -0.858 119.323 120.200 -0.031 0.000 2.453 155 E HA 0.157 4.540 4.350 0.055 0.000 0.211 155 E C -0.140 176.432 176.600 -0.048 0.000 0.897 155 E CA 0.002 56.376 56.400 -0.043 0.000 1.063 155 E CB -0.003 29.651 29.700 -0.076 0.000 1.080 155 E HN -0.014 nan 8.360 nan 0.000 0.512 156 C N 2.839 122.068 119.300 -0.119 0.000 3.268 156 C HA -0.078 4.415 4.460 0.055 0.000 0.277 156 C C -2.263 172.739 174.990 0.020 0.000 1.259 156 C CA -0.469 58.538 59.018 -0.019 0.000 2.353 156 C CB -2.543 25.332 27.740 0.225 0.000 1.482 156 C HN 0.446 nan 8.230 nan 0.000 0.513 157 P HA 0.187 nan 4.420 nan 0.000 0.262 157 P C 0.342 177.714 177.300 0.121 0.000 1.182 157 P CA 0.815 63.902 63.100 -0.023 0.000 0.761 157 P CB 0.537 32.175 31.700 -0.102 0.000 0.795 158 S N 2.639 118.388 115.700 0.082 0.000 2.585 158 S HA 0.247 4.750 4.470 0.055 0.000 0.273 158 S C 0.424 175.070 174.600 0.078 0.000 1.339 158 S CA 0.082 58.333 58.200 0.085 0.000 1.028 158 S CB -0.060 63.172 63.200 0.053 0.000 0.906 158 S HN 0.498 nan 8.310 nan 0.000 0.528 159 N N 1.616 120.356 118.700 0.066 0.000 2.827 159 N HA 0.320 5.093 4.740 0.055 0.000 0.240 159 N C -3.241 172.288 175.510 0.031 0.000 1.352 159 N CA -1.226 51.854 53.050 0.050 0.000 0.760 159 N CB 0.868 39.390 38.487 0.059 0.000 1.426 159 N HN 0.145 nan 8.380 nan 0.000 0.561 160 P HA -0.038 nan 4.420 nan 0.000 0.265 160 P C -0.362 176.949 177.300 0.017 0.000 1.187 160 P CA -0.137 62.971 63.100 0.013 0.000 0.766 160 P CB 0.631 32.338 31.700 0.013 0.000 0.820 161 V N 5.370 125.285 119.914 0.002 0.000 2.585 161 V HA 0.128 4.281 4.120 0.055 0.000 0.296 161 V C 0.916 177.049 176.094 0.066 0.000 1.035 161 V CA 0.762 63.074 62.300 0.020 0.000 1.084 161 V CB -0.349 31.438 31.823 -0.059 0.000 0.953 161 V HN 0.544 nan 8.190 nan 0.000 0.483 162 R N 2.164 122.743 120.500 0.130 0.000 2.739 162 R HA 0.619 4.992 4.340 0.055 0.000 0.271 162 R C 0.775 177.160 176.300 0.141 0.000 1.010 162 R CA -0.224 55.944 56.100 0.113 0.000 0.897 162 R CB 1.914 32.251 30.300 0.060 0.000 1.236 162 R HN 0.865 nan 8.270 nan 0.000 0.466 163 G N 0.140 108.984 108.800 0.074 0.000 2.179 163 G HA2 -0.301 3.693 3.960 0.055 0.000 0.260 163 G HA3 -0.301 3.693 3.960 0.055 0.000 0.260 163 G C -0.682 174.171 174.900 -0.078 0.000 0.977 163 G CA 0.193 45.283 45.100 -0.017 0.000 0.641 163 G HN 0.420 nan 8.290 nan 0.000 0.533 164 Y N 0.946 121.255 120.300 0.014 0.000 2.341 164 Y HA 0.546 5.131 4.550 0.057 0.000 0.337 164 Y C 1.233 177.154 175.900 0.035 0.000 1.014 164 Y CA -0.085 58.032 58.100 0.028 0.000 1.111 164 Y CB 1.727 40.200 38.460 0.022 0.000 1.194 164 Y HN 0.282 nan 8.280 nan 0.000 0.462 165 G N 3.811 112.732 108.800 0.201 0.000 2.491 165 G HA2 0.380 4.373 3.960 0.055 0.000 0.242 165 G HA3 0.380 4.373 3.960 0.055 0.000 0.242 165 G C -0.596 174.416 174.900 0.186 0.000 1.266 165 G CA -0.358 44.840 45.100 0.162 0.000 0.844 165 G HN 0.599 nan 8.290 nan 0.000 0.571 166 I N 1.653 122.298 120.570 0.126 0.000 2.433 166 I HA 0.346 4.549 4.170 0.055 0.000 0.292 166 I C -0.380 175.797 176.117 0.099 0.000 1.001 166 I CA -0.850 60.477 61.300 0.045 0.000 1.119 166 I CB 1.791 39.779 38.000 -0.019 0.000 1.289 166 I HN 0.686 nan 8.210 nan 0.000 0.438 167 Y N 0.000 120.322 120.300 0.037 0.000 2.660 167 Y HA 0.000 4.584 4.550 0.057 0.000 0.201 167 Y CA 0.000 58.119 58.100 0.031 0.000 1.940 167 Y CB 0.000 38.482 38.460 0.037 0.000 1.050 167 Y HN 0.000 nan 8.280 nan 0.000 0.758