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 3pel_1_A DATA FIRST_RESID 1 DATA SEQUENCE VLSPADKTNI KSTWDKIGGH AGDYGGEALD RTFQSFPTTK TYFPHFDLSP DATA SEQUENCE GSAQVKAHGK KVADALTTAV AHLDDLPGAL SALSDLHAYK LRVDPVNFKL DATA SEQUENCE LSHCLLVTLA CHHPTEFTPA VHASLDKFFA AVSTVLTSKY R 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 V HA 0.000 nan 4.120 nan 0.000 0.244 1 V C 0.000 176.087 176.094 -0.012 0.000 1.182 1 V CA 0.000 62.291 62.300 -0.016 0.000 1.235 1 V CB 0.000 31.812 31.823 -0.018 0.000 1.184 2 L N 3.012 124.229 121.223 -0.009 0.000 2.360 2 L HA 0.484 4.820 4.340 -0.007 0.000 0.276 2 L C 0.812 177.671 176.870 -0.017 0.000 1.121 2 L CA 0.427 55.262 54.840 -0.009 0.000 0.845 2 L CB 1.377 43.435 42.059 -0.001 0.000 1.143 2 L HN 0.553 nan 8.230 nan 0.000 0.452 3 S N 3.254 118.941 115.700 -0.022 0.000 2.614 3 S HA 0.302 4.768 4.470 -0.007 0.000 0.265 3 S C -1.841 172.741 174.600 -0.029 0.000 1.303 3 S CA -1.155 57.030 58.200 -0.024 0.000 1.000 3 S CB 1.146 64.331 63.200 -0.025 0.000 0.935 3 S HN 0.386 nan 8.310 nan 0.000 0.551 4 P HA -0.059 nan 4.420 nan 0.000 0.215 4 P C 1.596 178.874 177.300 -0.036 0.000 1.153 4 P CA 2.006 65.088 63.100 -0.030 0.000 0.853 4 P CB -0.287 31.398 31.700 -0.025 0.000 0.788 5 A N -0.200 122.600 122.820 -0.033 0.000 1.902 5 A HA -0.226 4.090 4.320 -0.007 0.000 0.217 5 A C 2.034 179.591 177.584 -0.046 0.000 1.181 5 A CA 1.985 54.001 52.037 -0.036 0.000 0.623 5 A CB -1.405 17.576 19.000 -0.032 0.000 0.818 5 A HN 0.097 nan 8.150 nan 0.000 0.443 6 D N -0.007 120.365 120.400 -0.047 0.000 2.116 6 D HA -0.162 4.474 4.640 -0.007 0.000 0.193 6 D C 1.921 178.171 176.300 -0.083 0.000 0.998 6 D CA 1.625 55.590 54.000 -0.057 0.000 0.836 6 D CB -0.284 40.490 40.800 -0.043 0.000 0.951 6 D HN 0.516 nan 8.370 nan 0.000 0.449 7 K N 0.014 120.367 120.400 -0.078 0.000 2.057 7 K HA -0.074 4.242 4.320 -0.007 0.000 0.207 7 K C 2.221 178.759 176.600 -0.104 0.000 1.049 7 K CA 1.256 57.482 56.287 -0.102 0.000 0.931 7 K CB -0.176 32.278 32.500 -0.076 0.000 0.714 7 K HN 0.071 nan 8.250 nan 0.000 0.440 8 T N 1.131 115.641 114.554 -0.073 0.000 2.708 8 T HA -0.127 4.219 4.350 -0.007 0.000 0.266 8 T C 1.524 176.187 174.700 -0.062 0.000 1.037 8 T CA 1.604 63.668 62.100 -0.060 0.000 1.146 8 T CB -0.403 68.439 68.868 -0.043 0.000 0.865 8 T HN 0.339 nan 8.240 nan 0.000 0.435 9 N N 0.625 119.286 118.700 -0.066 0.000 2.104 9 N HA -0.031 4.705 4.740 -0.007 0.000 0.190 9 N C 1.842 177.305 175.510 -0.078 0.000 1.024 9 N CA 1.033 54.047 53.050 -0.061 0.000 0.853 9 N CB -0.300 38.150 38.487 -0.061 0.000 1.008 9 N HN 0.315 nan 8.380 nan 0.000 0.424 10 I N 1.385 121.867 120.570 -0.147 0.000 2.142 10 I HA -0.264 3.902 4.170 -0.007 0.000 0.240 10 I C 2.161 178.175 176.117 -0.171 0.000 1.078 10 I CA 1.293 62.438 61.300 -0.259 0.000 1.343 10 I CB -0.158 37.526 38.000 -0.525 0.000 1.046 10 I HN 0.071 nan 8.210 nan 0.000 0.405 11 K N 0.151 120.462 120.400 -0.148 0.000 2.032 11 K HA -0.192 4.124 4.320 -0.007 0.000 0.209 11 K C 2.390 178.996 176.600 0.011 0.000 1.048 11 K CA 1.849 58.095 56.287 -0.068 0.000 0.927 11 K CB -0.340 32.116 32.500 -0.075 0.000 0.712 11 K HN 0.178 nan 8.250 nan 0.000 0.441 12 S N 0.131 115.827 115.700 -0.008 0.000 2.356 12 S HA -0.142 4.324 4.470 -0.007 0.000 0.223 12 S C 1.927 176.539 174.600 0.021 0.000 1.032 12 S CA 1.885 60.088 58.200 0.005 0.000 1.005 12 S CB -0.354 62.842 63.200 -0.008 0.000 0.867 12 S HN 0.286 nan 8.310 nan 0.000 0.449 13 T N 0.795 115.369 114.554 0.034 0.000 2.746 13 T HA -0.099 4.247 4.350 -0.007 0.000 0.267 13 T C 1.379 176.123 174.700 0.074 0.000 1.039 13 T CA 1.125 63.254 62.100 0.049 0.000 1.142 13 T CB -0.445 68.475 68.868 0.087 0.000 0.866 13 T HN 0.590 nan 8.240 nan 0.000 0.444 14 W N 1.711 122.966 121.300 -0.074 0.000 2.402 14 W HA -0.105 4.551 4.660 -0.007 0.000 0.286 14 W C 1.872 178.371 176.519 -0.034 0.000 1.221 14 W CA 1.294 58.615 57.345 -0.041 0.000 1.257 14 W CB -0.175 29.241 29.460 -0.073 0.000 1.120 14 W HN 0.328 nan 8.180 nan 0.000 0.551 15 D N 0.356 120.809 120.400 0.088 0.000 2.149 15 D HA -0.183 4.453 4.640 -0.007 0.000 0.201 15 D C 1.975 178.246 176.300 -0.049 0.000 0.972 15 D CA 1.297 55.306 54.000 0.015 0.000 0.835 15 D CB 0.024 40.841 40.800 0.028 0.000 0.966 15 D HN -0.169 nan 8.370 nan 0.000 0.476 16 K N 0.575 120.937 120.400 -0.064 0.000 2.097 16 K HA -0.066 4.250 4.320 -0.007 0.000 0.206 16 K C 2.089 178.602 176.600 -0.145 0.000 1.049 16 K CA 1.251 57.487 56.287 -0.086 0.000 0.933 16 K CB -0.545 31.898 32.500 -0.094 0.000 0.717 16 K HN 0.463 nan 8.250 nan 0.000 0.442 17 I N -3.011 117.397 120.570 -0.271 0.000 2.546 17 I HA 0.109 4.275 4.170 -0.007 0.000 0.255 17 I C 1.512 177.541 176.117 -0.147 0.000 1.163 17 I CA 0.771 61.927 61.300 -0.240 0.000 1.457 17 I CB -0.898 36.916 38.000 -0.311 0.000 1.092 17 I HN 0.215 nan 8.210 nan 0.000 0.434 18 G N 1.578 110.248 108.800 -0.216 0.000 2.672 18 G HA2 -0.412 3.544 3.960 -0.007 0.000 0.324 18 G HA3 -0.412 3.544 3.960 -0.007 0.000 0.324 18 G C 0.985 175.737 174.900 -0.246 0.000 1.286 18 G CA 0.616 45.608 45.100 -0.181 0.000 1.004 18 G HN 0.726 nan 8.290 nan 0.000 0.548 19 G N -1.175 107.459 108.800 -0.277 0.000 2.776 19 G HA2 0.126 4.082 3.960 -0.007 0.000 0.209 19 G HA3 0.126 4.082 3.960 -0.007 0.000 0.209 19 G C 1.210 175.848 174.900 -0.437 0.000 1.145 19 G CA 1.372 46.280 45.100 -0.320 0.000 0.791 19 G HN 0.769 nan 8.290 nan 0.000 0.530 20 H N 0.308 119.144 119.070 -0.391 0.000 2.547 20 H HA 0.173 4.725 4.556 -0.007 0.000 0.272 20 H C 2.694 177.445 175.328 -0.962 0.000 0.989 20 H CA 0.581 56.206 56.048 -0.706 0.000 1.214 20 H CB 0.012 29.252 29.762 -0.869 0.000 1.389 20 H HN 0.389 nan 8.280 nan 0.000 0.577 21 A N 1.118 123.618 122.820 -0.534 0.000 1.892 21 A HA -0.187 4.129 4.320 -0.007 0.000 0.218 21 A C 2.830 180.296 177.584 -0.197 0.000 1.188 21 A CA 1.853 53.653 52.037 -0.394 0.000 0.631 21 A CB -1.253 17.547 19.000 -0.332 0.000 0.822 21 A HN 0.460 nan 8.150 nan 0.000 0.447 22 G N -0.325 108.380 108.800 -0.158 0.000 2.476 22 G HA2 -0.304 3.652 3.960 -0.007 0.000 0.218 22 G HA3 -0.304 3.652 3.960 -0.007 0.000 0.218 22 G C 1.183 176.040 174.900 -0.071 0.000 1.164 22 G CA 1.319 46.375 45.100 -0.073 0.000 0.768 22 G HN 0.482 nan 8.290 nan 0.000 0.560 23 D N -0.145 120.167 120.400 -0.147 0.000 2.123 23 D HA -0.104 4.532 4.640 -0.007 0.000 0.196 23 D C 2.230 178.548 176.300 0.030 0.000 0.992 23 D CA 0.858 54.806 54.000 -0.085 0.000 0.833 23 D CB -0.340 40.378 40.800 -0.136 0.000 0.954 23 D HN 0.358 nan 8.370 nan 0.000 0.455 24 Y N 1.072 121.314 120.300 -0.097 0.000 2.224 24 Y HA 0.003 4.549 4.550 -0.007 0.000 0.289 24 Y C 2.639 178.509 175.900 -0.051 0.000 1.146 24 Y CA 0.616 58.654 58.100 -0.103 0.000 1.182 24 Y CB -1.241 37.148 38.460 -0.120 0.000 0.983 24 Y HN -0.032 nan 8.280 nan 0.000 0.524 25 G N -0.194 108.678 108.800 0.120 0.000 2.440 25 G HA2 -0.218 3.738 3.960 -0.007 0.000 0.218 25 G HA3 -0.218 3.738 3.960 -0.007 0.000 0.218 25 G C 2.106 177.014 174.900 0.013 0.000 1.154 25 G CA 1.019 46.151 45.100 0.054 0.000 0.767 25 G HN 0.516 nan 8.290 nan 0.000 0.552 26 G N 0.357 109.177 108.800 0.032 0.000 2.421 26 G HA2 -0.192 3.764 3.960 -0.007 0.000 0.216 26 G HA3 -0.192 3.764 3.960 -0.007 0.000 0.216 26 G C 1.551 176.465 174.900 0.022 0.000 1.171 26 G CA 1.211 46.334 45.100 0.037 0.000 0.775 26 G HN 0.539 nan 8.290 nan 0.000 0.543 27 E N 0.464 120.688 120.200 0.041 0.000 2.077 27 E HA -0.050 4.296 4.350 -0.007 0.000 0.193 27 E C 2.773 179.352 176.600 -0.035 0.000 0.989 27 E CA 1.023 57.440 56.400 0.029 0.000 0.800 27 E CB -0.264 29.486 29.700 0.083 0.000 0.746 27 E HN 0.327 nan 8.360 nan 0.000 0.452 28 A N 0.981 123.770 122.820 -0.052 0.000 1.902 28 A HA -0.166 4.150 4.320 -0.007 0.000 0.217 28 A C 2.196 179.654 177.584 -0.209 0.000 1.181 28 A CA 1.238 53.204 52.037 -0.118 0.000 0.623 28 A CB -0.667 18.264 19.000 -0.114 0.000 0.818 28 A HN 0.313 nan 8.150 nan 0.000 0.443 29 L N -0.653 120.420 121.223 -0.250 0.000 2.017 29 L HA -0.210 4.126 4.340 -0.007 0.000 0.208 29 L C 2.487 178.987 176.870 -0.618 0.000 1.073 29 L CA 1.760 56.275 54.840 -0.542 0.000 0.745 29 L CB -0.606 41.242 42.059 -0.351 0.000 0.894 29 L HN 0.424 nan 8.230 nan 0.000 0.432 30 D N 0.171 120.460 120.400 -0.185 0.000 2.116 30 D HA -0.211 4.424 4.640 -0.007 0.000 0.193 30 D C 2.300 178.568 176.300 -0.054 0.000 0.998 30 D CA 1.550 55.547 54.000 -0.005 0.000 0.836 30 D CB 0.066 40.887 40.800 0.035 0.000 0.951 30 D HN 0.098 nan 8.370 nan 0.000 0.449 31 R N -0.707 119.732 120.500 -0.102 0.000 2.091 31 R HA -0.077 4.259 4.340 -0.007 0.000 0.238 31 R C 2.419 178.663 176.300 -0.093 0.000 1.136 31 R CA 1.734 57.777 56.100 -0.094 0.000 0.959 31 R CB -0.537 29.703 30.300 -0.099 0.000 0.856 31 R HN 0.234 nan 8.270 nan 0.000 0.437 32 T N 0.881 115.347 114.554 -0.147 0.000 2.708 32 T HA -0.108 4.238 4.350 -0.007 0.000 0.266 32 T C 1.457 176.179 174.700 0.037 0.000 1.037 32 T CA 1.322 63.400 62.100 -0.037 0.000 1.146 32 T CB -0.247 68.472 68.868 -0.248 0.000 0.865 32 T HN 0.061 nan 8.240 nan 0.000 0.435 33 F N 1.792 121.766 119.950 0.040 0.000 2.146 33 F HA -0.008 4.515 4.527 -0.007 0.000 0.298 33 F C 2.677 178.479 175.800 0.004 0.000 1.096 33 F CA 0.525 58.541 58.000 0.028 0.000 1.275 33 F CB -1.003 37.986 39.000 -0.018 0.000 1.008 33 F HN 0.206 nan 8.300 nan 0.000 0.480 34 Q N -0.575 119.305 119.800 0.133 0.000 2.049 34 Q HA -0.109 4.227 4.340 -0.007 0.000 0.198 34 Q C 2.386 178.333 176.000 -0.088 0.000 0.971 34 Q CA 1.687 57.504 55.803 0.024 0.000 0.833 34 Q CB -0.358 28.377 28.738 -0.006 0.000 0.896 34 Q HN 0.278 nan 8.270 nan 0.000 0.434 35 S N -0.017 115.541 115.700 -0.236 0.000 2.387 35 S HA -0.004 4.462 4.470 -0.007 0.000 0.226 35 S C 0.096 174.237 174.600 -0.765 0.000 1.026 35 S CA 0.774 58.602 58.200 -0.620 0.000 0.972 35 S CB 0.149 62.742 63.200 -1.011 0.000 0.814 35 S HN 0.184 nan 8.310 nan 0.000 0.477 36 F N 0.534 120.531 119.950 0.078 0.000 2.564 36 F HA 0.410 4.946 4.527 0.015 0.000 0.361 36 F C -2.372 173.505 175.800 0.129 0.000 1.161 36 F CA -2.463 55.591 58.000 0.089 0.000 1.198 36 F CB 1.009 40.055 39.000 0.077 0.000 1.424 36 F HN -0.068 nan 8.300 nan 0.000 0.517 37 P HA -0.162 nan 4.420 nan 0.000 0.219 37 P C 1.777 179.197 177.300 0.201 0.000 1.146 37 P CA 1.652 64.861 63.100 0.181 0.000 0.808 37 P CB -0.046 31.719 31.700 0.108 0.000 0.779 38 T N -3.751 110.931 114.554 0.213 0.000 2.881 38 T HA -0.164 4.182 4.350 -0.007 0.000 0.270 38 T C 1.728 176.595 174.700 0.278 0.000 1.068 38 T CA 1.884 64.102 62.100 0.196 0.000 1.131 38 T CB -1.815 67.156 68.868 0.171 0.000 0.871 38 T HN 0.232 nan 8.240 nan 0.000 0.479 39 T N 0.466 115.235 114.554 0.359 0.000 2.881 39 T HA -0.023 4.323 4.350 -0.007 0.000 0.270 39 T C 1.809 176.868 174.700 0.598 0.000 1.068 39 T CA 0.893 63.283 62.100 0.484 0.000 1.131 39 T CB -0.513 68.604 68.868 0.415 0.000 0.871 39 T HN 0.473 nan 8.240 nan 0.000 0.479 40 K N 1.339 121.979 120.400 0.400 0.000 2.280 40 K HA -0.061 4.254 4.320 -0.007 0.000 0.202 40 K C 2.587 179.275 176.600 0.147 0.000 1.047 40 K CA 1.596 57.968 56.287 0.141 0.000 0.942 40 K CB -0.470 32.020 32.500 -0.016 0.000 0.739 40 K HN 0.692 nan 8.250 nan 0.000 0.457 41 T N -1.983 112.656 114.554 0.141 0.000 3.051 41 T HA -0.123 4.223 4.350 -0.007 0.000 0.269 41 T C 1.484 176.106 174.700 -0.130 0.000 1.127 41 T CA 0.742 62.832 62.100 -0.016 0.000 1.107 41 T CB -0.290 68.525 68.868 -0.088 0.000 0.898 41 T HN 0.183 nan 8.240 nan 0.000 0.517 42 Y N 0.170 120.478 120.300 0.013 0.000 2.544 42 Y HA 0.360 4.906 4.550 -0.008 0.000 0.286 42 Y C 0.531 176.131 175.900 -0.501 0.000 1.141 42 Y CA -0.293 57.672 58.100 -0.223 0.000 1.299 42 Y CB 0.056 38.348 38.460 -0.281 0.000 1.030 42 Y HN 0.258 nan 8.280 nan 0.000 0.543 43 F N 0.244 120.152 119.950 -0.071 0.000 2.739 43 F HA 0.335 4.856 4.527 -0.011 0.000 0.345 43 F C -1.791 173.889 175.800 -0.199 0.000 1.373 43 F CA -2.345 55.440 58.000 -0.358 0.000 1.160 43 F CB 0.480 39.031 39.000 -0.748 0.000 1.137 43 F HN -0.107 nan 8.300 nan 0.000 0.524 44 P HA -0.159 nan 4.420 nan 0.000 0.223 44 P C 1.008 178.410 177.300 0.170 0.000 1.151 44 P CA 1.590 64.753 63.100 0.106 0.000 0.787 44 P CB -0.246 31.497 31.700 0.071 0.000 0.788 45 H N -3.762 115.367 119.070 0.099 0.000 2.547 45 H HA 0.156 4.707 4.556 -0.008 0.000 0.272 45 H C 0.307 175.823 175.328 0.313 0.000 0.989 45 H CA -0.451 55.698 56.048 0.168 0.000 1.214 45 H CB -0.686 29.171 29.762 0.158 0.000 1.389 45 H HN -0.057 nan 8.280 nan 0.000 0.577 46 F N 2.474 122.242 119.950 -0.303 0.000 2.396 46 F HA 0.136 4.661 4.527 -0.004 0.000 0.343 46 F C 0.345 176.059 175.800 -0.143 0.000 1.104 46 F CA -1.781 56.076 58.000 -0.238 0.000 1.161 46 F CB 0.893 39.727 39.000 -0.276 0.000 1.146 46 F HN 0.162 nan 8.300 nan 0.000 0.522 47 D N 3.674 124.059 120.400 -0.024 0.000 2.358 47 D HA 0.138 4.774 4.640 -0.007 0.000 0.258 47 D C 0.167 176.443 176.300 -0.040 0.000 1.223 47 D CA 0.352 54.329 54.000 -0.038 0.000 0.886 47 D CB 0.432 41.194 40.800 -0.063 0.000 1.120 47 D HN 0.513 nan 8.370 nan 0.000 0.482 48 L N 2.864 124.057 121.223 -0.050 0.000 2.910 48 L HA 0.156 4.492 4.340 -0.007 0.000 0.252 48 L C 0.834 177.686 176.870 -0.030 0.000 1.195 48 L CA -0.409 54.382 54.840 -0.081 0.000 1.003 48 L CB -0.197 41.725 42.059 -0.228 0.000 1.328 48 L HN 0.348 nan 8.230 nan 0.000 0.540 49 S N -0.672 115.016 115.700 -0.020 0.000 2.600 49 S HA 0.380 4.845 4.470 -0.007 0.000 0.265 49 S C -2.375 172.229 174.600 0.006 0.000 1.325 49 S CA -1.130 57.066 58.200 -0.006 0.000 1.002 49 S CB 0.155 63.349 63.200 -0.010 0.000 0.921 49 S HN -0.093 nan 8.310 nan 0.000 0.554 50 P HA 0.271 nan 4.420 nan 0.000 0.265 50 P C 0.911 178.216 177.300 0.008 0.000 1.193 50 P CA 1.270 64.378 63.100 0.014 0.000 0.765 50 P CB 0.033 31.738 31.700 0.009 0.000 0.823 51 G N 1.825 110.633 108.800 0.013 0.000 2.143 51 G HA2 -0.272 3.684 3.960 -0.007 0.000 0.248 51 G HA3 -0.272 3.684 3.960 -0.007 0.000 0.248 51 G C 0.453 175.352 174.900 -0.002 0.000 0.991 51 G CA 0.189 45.294 45.100 0.007 0.000 0.689 51 G HN 0.773 nan 8.290 nan 0.000 0.522 52 S N 0.070 115.769 115.700 -0.001 0.000 2.544 52 S HA 0.496 4.961 4.470 -0.007 0.000 0.290 52 S C 1.883 176.460 174.600 -0.038 0.000 1.276 52 S CA 0.747 58.931 58.200 -0.026 0.000 1.075 52 S CB 0.763 63.947 63.200 -0.027 0.000 0.849 52 S HN 1.636 nan 8.310 nan 0.000 0.494 53 A N 4.885 127.668 122.820 -0.061 0.000 1.930 53 A HA -0.092 4.224 4.320 -0.007 0.000 0.217 53 A C 2.136 179.656 177.584 -0.107 0.000 1.175 53 A CA 1.481 53.480 52.037 -0.064 0.000 0.627 53 A CB -0.634 18.330 19.000 -0.060 0.000 0.815 53 A HN 0.936 nan 8.150 nan 0.000 0.443 54 Q N -0.542 119.130 119.800 -0.214 0.000 2.084 54 Q HA -0.126 4.210 4.340 -0.007 0.000 0.202 54 Q C 2.142 177.963 176.000 -0.299 0.000 0.978 54 Q CA 1.761 57.296 55.803 -0.447 0.000 0.844 54 Q CB -0.302 27.905 28.738 -0.885 0.000 0.898 54 Q HN 0.500 nan 8.270 nan 0.000 0.426 55 V N 1.109 120.966 119.914 -0.096 0.000 2.358 55 V HA -0.274 3.842 4.120 -0.007 0.000 0.246 55 V C 2.247 178.424 176.094 0.138 0.000 1.047 55 V CA 1.891 64.284 62.300 0.156 0.000 1.035 55 V CB -0.527 31.405 31.823 0.183 0.000 0.658 55 V HN 0.329 nan 8.190 nan 0.000 0.452 56 K N 0.370 120.805 120.400 0.059 0.000 2.032 56 K HA -0.207 4.109 4.320 -0.007 0.000 0.209 56 K C 2.197 178.832 176.600 0.057 0.000 1.048 56 K CA 1.736 58.051 56.287 0.047 0.000 0.927 56 K CB -0.360 32.150 32.500 0.018 0.000 0.712 56 K HN 0.415 nan 8.250 nan 0.000 0.441 57 A N 0.342 123.193 122.820 0.051 0.000 1.902 57 A HA -0.216 4.100 4.320 -0.007 0.000 0.217 57 A C 1.980 179.656 177.584 0.152 0.000 1.181 57 A CA 1.953 54.032 52.037 0.071 0.000 0.623 57 A CB -0.908 18.114 19.000 0.037 0.000 0.818 57 A HN 0.603 nan 8.150 nan 0.000 0.443 58 H N -0.316 118.831 119.070 0.129 0.000 2.389 58 H HA 0.014 4.565 4.556 -0.009 0.000 0.299 58 H C 2.135 177.572 175.328 0.181 0.000 1.081 58 H CA 1.615 57.809 56.048 0.244 0.000 1.345 58 H CB -0.580 29.475 29.762 0.489 0.000 1.393 58 H HN 0.333 nan 8.280 nan 0.000 0.520 59 G N 0.522 109.365 108.800 0.071 0.000 2.442 59 G HA2 -0.284 3.672 3.960 -0.007 0.000 0.219 59 G HA3 -0.284 3.672 3.960 -0.007 0.000 0.219 59 G C 1.628 176.522 174.900 -0.009 0.000 1.141 59 G CA 0.859 45.954 45.100 -0.008 0.000 0.763 59 G HN 0.404 nan 8.290 nan 0.000 0.554 60 K N 0.196 120.607 120.400 0.019 0.000 2.057 60 K HA -0.050 4.266 4.320 -0.007 0.000 0.207 60 K C 2.598 179.222 176.600 0.039 0.000 1.049 60 K CA 1.036 57.340 56.287 0.028 0.000 0.931 60 K CB -0.068 32.452 32.500 0.032 0.000 0.714 60 K HN 0.083 nan 8.250 nan 0.000 0.440 61 K N 0.721 121.137 120.400 0.026 0.000 2.057 61 K HA -0.085 4.231 4.320 -0.007 0.000 0.206 61 K C 2.213 178.823 176.600 0.018 0.000 1.050 61 K CA 0.982 57.294 56.287 0.042 0.000 0.935 61 K CB -0.504 32.048 32.500 0.087 0.000 0.715 61 K HN -0.004 nan 8.250 nan 0.000 0.439 62 V N 1.768 121.630 119.914 -0.087 0.000 2.295 62 V HA -0.241 3.875 4.120 -0.007 0.000 0.246 62 V C 2.537 178.683 176.094 0.087 0.000 1.049 62 V CA 1.997 64.271 62.300 -0.045 0.000 1.024 62 V CB -0.901 30.838 31.823 -0.140 0.000 0.648 62 V HN 0.285 nan 8.190 nan 0.000 0.447 63 A N 0.003 122.897 122.820 0.123 0.000 1.902 63 A HA -0.261 4.055 4.320 -0.007 0.000 0.217 63 A C 1.985 179.754 177.584 0.307 0.000 1.181 63 A CA 2.098 54.296 52.037 0.269 0.000 0.623 63 A CB -0.666 18.442 19.000 0.179 0.000 0.818 63 A HN 0.538 nan 8.150 nan 0.000 0.443 64 D N 0.041 120.556 120.400 0.191 0.000 2.144 64 D HA -0.039 4.597 4.640 -0.007 0.000 0.199 64 D C 2.205 178.610 176.300 0.174 0.000 0.984 64 D CA 1.465 55.572 54.000 0.178 0.000 0.834 64 D CB -0.425 40.449 40.800 0.123 0.000 0.955 64 D HN 0.432 nan 8.370 nan 0.000 0.465 65 A N 0.540 123.449 122.820 0.148 0.000 1.902 65 A HA -0.107 4.208 4.320 -0.007 0.000 0.217 65 A C 2.359 180.015 177.584 0.121 0.000 1.181 65 A CA 0.865 52.978 52.037 0.127 0.000 0.623 65 A CB -0.730 18.336 19.000 0.110 0.000 0.818 65 A HN 0.209 nan 8.150 nan 0.000 0.443 66 L N -0.768 120.539 121.223 0.141 0.000 2.093 66 L HA -0.142 4.194 4.340 -0.007 0.000 0.208 66 L C 2.748 179.581 176.870 -0.063 0.000 1.085 66 L CA 1.628 56.509 54.840 0.068 0.000 0.755 66 L CB -0.848 41.274 42.059 0.106 0.000 0.904 66 L HN 0.338 nan 8.230 nan 0.000 0.435 67 T N -1.151 113.491 114.554 0.145 0.000 2.746 67 T HA -0.186 4.160 4.350 -0.007 0.000 0.267 67 T C 1.902 176.651 174.700 0.081 0.000 1.039 67 T CA 1.936 64.143 62.100 0.179 0.000 1.142 67 T CB -0.292 68.824 68.868 0.414 0.000 0.866 67 T HN 0.345 nan 8.240 nan 0.000 0.444 68 T N 2.021 116.654 114.554 0.132 0.000 2.720 68 T HA -0.061 4.285 4.350 -0.007 0.000 0.268 68 T C 2.404 177.232 174.700 0.213 0.000 1.037 68 T CA 1.211 63.418 62.100 0.179 0.000 1.144 68 T CB -0.587 68.384 68.868 0.173 0.000 0.864 68 T HN 0.446 nan 8.240 nan 0.000 0.444 69 A N 1.014 123.928 122.820 0.156 0.000 1.908 69 A HA -0.074 4.242 4.320 -0.007 0.000 0.218 69 A C 2.577 180.240 177.584 0.132 0.000 1.181 69 A CA 1.442 53.597 52.037 0.197 0.000 0.627 69 A CB -1.063 18.072 19.000 0.226 0.000 0.818 69 A HN 0.367 nan 8.150 nan 0.000 0.445 70 V N -0.294 119.575 119.914 -0.075 0.000 2.469 70 V HA -0.245 3.871 4.120 -0.007 0.000 0.251 70 V C 2.859 178.840 176.094 -0.188 0.000 1.064 70 V CA 1.866 63.975 62.300 -0.317 0.000 1.066 70 V CB -1.059 30.448 31.823 -0.527 0.000 0.667 70 V HN 0.613 nan 8.190 nan 0.000 0.461 71 A N -1.341 121.389 122.820 -0.149 0.000 2.167 71 A HA -0.055 4.261 4.320 -0.007 0.000 0.214 71 A C 1.178 178.448 177.584 -0.524 0.000 1.151 71 A CA 0.849 52.702 52.037 -0.307 0.000 0.735 71 A CB -0.470 18.328 19.000 -0.337 0.000 0.802 71 A HN 0.752 nan 8.150 nan 0.000 0.467 72 H N -1.356 117.710 119.070 -0.006 0.000 2.790 72 H HA 0.355 4.907 4.556 -0.008 0.000 0.232 72 H C 0.769 176.104 175.328 0.011 0.000 1.313 72 H CA -0.373 55.679 56.048 0.007 0.000 1.011 72 H CB 0.186 29.961 29.762 0.022 0.000 2.105 72 H HN 0.222 nan 8.280 nan 0.000 0.580 73 L N -0.101 121.153 121.223 0.052 0.000 2.265 73 L HA -0.130 4.205 4.340 -0.007 0.000 0.215 73 L C 1.042 177.936 176.870 0.041 0.000 1.117 73 L CA 1.160 56.027 54.840 0.045 0.000 0.782 73 L CB 0.082 42.127 42.059 -0.023 0.000 0.914 73 L HN 0.442 nan 8.230 nan 0.000 0.441 74 D N -1.053 119.370 120.400 0.038 0.000 2.350 74 D HA -0.026 4.610 4.640 -0.007 0.000 0.213 74 D C 0.252 176.572 176.300 0.033 0.000 1.031 74 D CA 0.701 54.717 54.000 0.026 0.000 0.861 74 D CB 0.376 41.186 40.800 0.016 0.000 0.926 74 D HN 0.157 nan 8.370 nan 0.000 0.520 75 D N 0.062 120.498 120.400 0.061 0.000 3.118 75 D HA 0.120 4.756 4.640 -0.007 0.000 0.286 75 D C 1.244 177.567 176.300 0.038 0.000 1.255 75 D CA -0.165 53.859 54.000 0.039 0.000 0.748 75 D CB -0.025 40.801 40.800 0.043 0.000 1.332 75 D HN -0.101 nan 8.370 nan 0.000 0.575 76 L N 0.602 121.842 121.223 0.028 0.000 2.046 76 L HA 0.019 4.355 4.340 -0.007 0.000 0.208 76 L C -0.616 176.255 176.870 0.002 0.000 1.077 76 L CA 1.102 55.958 54.840 0.026 0.000 0.747 76 L CB -1.176 40.893 42.059 0.018 0.000 0.896 76 L HN 0.212 nan 8.230 nan 0.000 0.432 77 P HA -0.149 nan 4.420 nan 0.000 0.215 77 P C 1.597 178.969 177.300 0.120 0.000 1.153 77 P CA 1.785 64.823 63.100 -0.103 0.000 0.853 77 P CB -0.161 31.327 31.700 -0.353 0.000 0.788 78 G N -0.003 108.826 108.800 0.049 0.000 2.414 78 G HA2 -0.204 3.752 3.960 -0.007 0.000 0.215 78 G HA3 -0.204 3.752 3.960 -0.007 0.000 0.215 78 G C 1.657 176.554 174.900 -0.005 0.000 1.188 78 G CA 0.895 46.022 45.100 0.045 0.000 0.783 78 G HN 0.310 nan 8.290 nan 0.000 0.537 79 A N 0.105 122.879 122.820 -0.076 0.000 2.015 79 A HA 0.236 4.552 4.320 -0.007 0.000 0.219 79 A C 1.984 179.547 177.584 -0.034 0.000 1.163 79 A CA 0.870 52.804 52.037 -0.172 0.000 0.646 79 A CB -0.202 18.616 19.000 -0.303 0.000 0.806 79 A HN 0.355 nan 8.150 nan 0.000 0.448 80 L N 0.296 121.547 121.223 0.046 0.000 2.965 80 L HA 0.083 4.419 4.340 -0.007 0.000 0.254 80 L C 2.037 178.988 176.870 0.135 0.000 1.220 80 L CA 0.494 55.387 54.840 0.089 0.000 1.023 80 L CB 0.110 42.222 42.059 0.087 0.000 1.355 80 L HN 0.458 nan 8.230 nan 0.000 0.545 81 S N 0.701 116.475 115.700 0.123 0.000 2.370 81 S HA -0.252 4.214 4.470 -0.007 0.000 0.226 81 S C 2.173 176.773 174.600 0.000 0.000 1.033 81 S CA 1.180 59.420 58.200 0.068 0.000 1.011 81 S CB -0.234 62.986 63.200 0.034 0.000 0.852 81 S HN 0.409 nan 8.310 nan 0.000 0.457 82 A N 1.829 124.665 122.820 0.026 0.000 1.933 82 A HA 0.172 4.488 4.320 -0.007 0.000 0.218 82 A C 2.350 179.986 177.584 0.087 0.000 1.175 82 A CA 1.372 53.427 52.037 0.030 0.000 0.628 82 A CB -0.799 18.221 19.000 0.035 0.000 0.814 82 A HN 0.554 nan 8.150 nan 0.000 0.444 83 L N -0.789 120.518 121.223 0.140 0.000 2.156 83 L HA -0.104 4.231 4.340 -0.007 0.000 0.208 83 L C 2.878 179.945 176.870 0.329 0.000 1.095 83 L CA 1.241 56.239 54.840 0.264 0.000 0.770 83 L CB -0.353 41.853 42.059 0.244 0.000 0.914 83 L HN 0.523 nan 8.230 nan 0.000 0.439 84 S N -0.264 115.554 115.700 0.198 0.000 2.356 84 S HA -0.266 4.200 4.470 -0.007 0.000 0.223 84 S C 1.864 176.580 174.600 0.193 0.000 1.032 84 S CA 1.702 60.008 58.200 0.178 0.000 1.005 84 S CB -0.282 62.990 63.200 0.119 0.000 0.867 84 S HN 0.491 nan 8.310 nan 0.000 0.449 85 D N 0.218 120.691 120.400 0.121 0.000 2.116 85 D HA -0.159 4.477 4.640 -0.007 0.000 0.193 85 D C 2.075 178.476 176.300 0.169 0.000 0.998 85 D CA 1.535 55.617 54.000 0.137 0.000 0.836 85 D CB -0.191 40.576 40.800 -0.055 0.000 0.951 85 D HN 0.437 nan 8.370 nan 0.000 0.449 86 L N 0.509 121.800 121.223 0.113 0.000 2.005 86 L HA -0.135 4.201 4.340 -0.007 0.000 0.207 86 L C 2.188 179.050 176.870 -0.013 0.000 1.072 86 L CA 1.977 56.826 54.840 0.015 0.000 0.744 86 L CB -0.842 41.177 42.059 -0.067 0.000 0.895 86 L HN 0.060 nan 8.230 nan 0.000 0.433 87 H N -1.190 117.961 119.070 0.134 0.000 2.470 87 H HA 0.219 4.771 4.556 -0.006 0.000 0.289 87 H C 1.959 177.355 175.328 0.112 0.000 1.033 87 H CA 1.092 57.233 56.048 0.156 0.000 1.331 87 H CB -0.058 29.868 29.762 0.273 0.000 1.414 87 H HN 0.485 nan 8.280 nan 0.000 0.545 88 A N -0.423 122.505 122.820 0.180 0.000 1.901 88 A HA 0.014 4.330 4.320 -0.007 0.000 0.210 88 A C 1.488 179.012 177.584 -0.100 0.000 1.208 88 A CA 0.551 52.590 52.037 0.004 0.000 0.644 88 A CB -0.389 18.559 19.000 -0.087 0.000 0.863 88 A HN 0.322 nan 8.150 nan 0.000 0.454 89 Y N -0.041 120.269 120.300 0.017 0.000 2.301 89 Y HA 0.081 4.630 4.550 -0.002 0.000 0.295 89 Y C 2.413 178.310 175.900 -0.005 0.000 1.119 89 Y CA 1.612 59.710 58.100 -0.003 0.000 1.162 89 Y CB 0.113 38.557 38.460 -0.025 0.000 1.046 89 Y HN 0.147 nan 8.280 nan 0.000 0.538 90 K N -0.362 120.124 120.400 0.143 0.000 2.121 90 K HA 0.109 4.425 4.320 -0.007 0.000 0.203 90 K C 1.764 178.378 176.600 0.023 0.000 1.041 90 K CA 0.695 57.016 56.287 0.058 0.000 0.969 90 K CB -0.122 32.390 32.500 0.021 0.000 0.799 90 K HN 0.120 nan 8.250 nan 0.000 0.456 91 L N 0.692 121.924 121.223 0.016 0.000 2.240 91 L HA 0.071 4.407 4.340 -0.007 0.000 0.211 91 L C 0.056 176.994 176.870 0.115 0.000 1.106 91 L CA 0.272 55.130 54.840 0.030 0.000 0.793 91 L CB -0.221 41.822 42.059 -0.026 0.000 0.927 91 L HN 0.182 nan 8.230 nan 0.000 0.446 92 R N -0.023 120.541 120.500 0.107 0.000 3.251 92 R HA -0.136 4.200 4.340 -0.007 0.000 0.249 92 R C -0.575 175.850 176.300 0.209 0.000 0.949 92 R CA -0.178 55.988 56.100 0.111 0.000 0.645 92 R CB -2.360 27.978 30.300 0.062 0.000 1.065 92 R HN 0.076 nan 8.270 nan 0.000 0.452 93 V N 1.308 121.365 119.914 0.239 0.000 2.521 93 V HA -0.005 4.111 4.120 -0.007 0.000 0.286 93 V C 1.175 177.401 176.094 0.221 0.000 1.034 93 V CA -0.143 62.283 62.300 0.211 0.000 1.045 93 V CB 1.158 33.034 31.823 0.089 0.000 0.974 93 V HN 0.224 nan 8.190 nan 0.000 0.480 94 D N 6.961 127.498 120.400 0.229 0.000 2.450 94 D HA 0.057 4.693 4.640 -0.007 0.000 0.247 94 D C -1.484 174.924 176.300 0.179 0.000 1.162 94 D CA -1.414 52.691 54.000 0.174 0.000 0.879 94 D CB 1.876 42.786 40.800 0.183 0.000 1.163 94 D HN 0.252 nan 8.370 nan 0.000 0.472 95 P HA -0.175 nan 4.420 nan 0.000 0.218 95 P C 1.580 178.965 177.300 0.141 0.000 1.146 95 P CA 0.384 63.557 63.100 0.123 0.000 0.813 95 P CB 0.254 31.957 31.700 0.005 0.000 0.778 96 V N 0.215 120.178 119.914 0.082 0.000 2.392 96 V HA -0.273 3.843 4.120 -0.007 0.000 0.249 96 V C 1.943 178.035 176.094 -0.004 0.000 1.059 96 V CA 2.046 64.362 62.300 0.027 0.000 1.051 96 V CB -0.964 30.866 31.823 0.011 0.000 0.658 96 V HN 0.151 nan 8.190 nan 0.000 0.455 97 N N -0.528 118.179 118.700 0.011 0.000 2.244 97 N HA -0.130 4.606 4.740 -0.007 0.000 0.183 97 N C 1.699 177.110 175.510 -0.165 0.000 1.016 97 N CA 1.695 54.683 53.050 -0.104 0.000 0.866 97 N CB -0.368 37.996 38.487 -0.205 0.000 0.980 97 N HN 0.540 nan 8.380 nan 0.000 0.430 98 F N 1.940 121.820 119.950 -0.117 0.000 2.186 98 F HA -0.048 4.470 4.527 -0.016 0.000 0.299 98 F C 2.329 178.069 175.800 -0.099 0.000 1.090 98 F CA 1.042 58.975 58.000 -0.113 0.000 1.307 98 F CB -0.069 38.869 39.000 -0.104 0.000 1.019 98 F HN -0.063 nan 8.300 nan 0.000 0.489 99 K N 0.186 120.636 120.400 0.083 0.000 2.097 99 K HA -0.139 4.176 4.320 -0.007 0.000 0.206 99 K C 1.999 178.566 176.600 -0.054 0.000 1.049 99 K CA 1.293 57.591 56.287 0.018 0.000 0.933 99 K CB -0.427 32.062 32.500 -0.017 0.000 0.717 99 K HN 0.297 nan 8.250 nan 0.000 0.442 100 L N 0.527 121.643 121.223 -0.180 0.000 2.027 100 L HA -0.174 4.162 4.340 -0.007 0.000 0.206 100 L C 2.447 179.264 176.870 -0.089 0.000 1.074 100 L CA 0.558 55.201 54.840 -0.329 0.000 0.745 100 L CB -0.466 41.234 42.059 -0.597 0.000 0.898 100 L HN 0.150 nan 8.230 nan 0.000 0.433 101 L N -0.561 120.584 121.223 -0.130 0.000 2.056 101 L HA -0.144 4.192 4.340 -0.007 0.000 0.207 101 L C 2.577 179.341 176.870 -0.176 0.000 1.078 101 L CA 1.712 56.455 54.840 -0.162 0.000 0.749 101 L CB -0.503 41.401 42.059 -0.259 0.000 0.901 101 L HN 0.074 nan 8.230 nan 0.000 0.433 102 S N -1.207 114.411 115.700 -0.136 0.000 2.370 102 S HA -0.283 4.183 4.470 -0.007 0.000 0.226 102 S C 1.939 176.544 174.600 0.009 0.000 1.033 102 S CA 1.481 59.586 58.200 -0.158 0.000 1.011 102 S CB -0.682 62.562 63.200 0.073 0.000 0.852 102 S HN 0.782 nan 8.310 nan 0.000 0.457 103 H N 0.590 119.669 119.070 0.014 0.000 2.352 103 H HA -0.067 4.489 4.556 -0.001 0.000 0.299 103 H C 2.029 177.391 175.328 0.058 0.000 1.097 103 H CA 1.796 57.895 56.048 0.084 0.000 1.311 103 H CB -0.723 29.094 29.762 0.091 0.000 1.377 103 H HN 0.377 nan 8.280 nan 0.000 0.504 104 C N -0.009 119.223 119.300 -0.113 0.000 2.446 104 C HA 0.034 4.489 4.460 -0.007 0.000 0.279 104 C C 2.909 177.785 174.990 -0.191 0.000 1.366 104 C CA 0.466 59.374 59.018 -0.184 0.000 1.763 104 C CB -1.077 26.626 27.740 -0.062 0.000 1.929 104 C HN 0.547 nan 8.230 nan 0.000 0.509 105 L N 0.178 121.280 121.223 -0.202 0.000 2.056 105 L HA -0.140 4.196 4.340 -0.007 0.000 0.207 105 L C 2.537 179.399 176.870 -0.014 0.000 1.078 105 L CA 1.387 56.114 54.840 -0.188 0.000 0.749 105 L CB -0.485 41.227 42.059 -0.578 0.000 0.901 105 L HN 0.351 nan 8.230 nan 0.000 0.433 106 L N -1.189 120.072 121.223 0.064 0.000 2.017 106 L HA -0.222 4.114 4.340 -0.007 0.000 0.208 106 L C 2.527 179.229 176.870 -0.280 0.000 1.073 106 L CA 0.976 55.876 54.840 0.101 0.000 0.745 106 L CB -0.593 41.590 42.059 0.206 0.000 0.894 106 L HN 0.060 nan 8.230 nan 0.000 0.432 107 V N -0.479 119.241 119.914 -0.323 0.000 2.287 107 V HA -0.310 3.806 4.120 -0.007 0.000 0.248 107 V C 2.565 178.455 176.094 -0.340 0.000 1.053 107 V CA 2.430 64.505 62.300 -0.374 0.000 1.027 107 V CB -0.798 30.807 31.823 -0.363 0.000 0.646 107 V HN 0.500 nan 8.190 nan 0.000 0.447 108 T N 0.396 114.800 114.554 -0.250 0.000 2.746 108 T HA -0.142 4.204 4.350 -0.007 0.000 0.267 108 T C 1.874 176.407 174.700 -0.277 0.000 1.039 108 T CA 1.589 63.566 62.100 -0.204 0.000 1.142 108 T CB -0.304 68.481 68.868 -0.138 0.000 0.866 108 T HN 0.307 nan 8.240 nan 0.000 0.444 109 L N 0.671 121.732 121.223 -0.269 0.000 2.056 109 L HA -0.054 4.282 4.340 -0.007 0.000 0.207 109 L C 3.053 179.712 176.870 -0.351 0.000 1.078 109 L CA 1.135 55.845 54.840 -0.217 0.000 0.749 109 L CB -0.671 41.414 42.059 0.043 0.000 0.901 109 L HN 0.242 nan 8.230 nan 0.000 0.433 110 A N -0.859 121.490 122.820 -0.785 0.000 1.902 110 A HA -0.225 4.091 4.320 -0.007 0.000 0.217 110 A C 2.384 179.708 177.584 -0.433 0.000 1.181 110 A CA 1.778 53.273 52.037 -0.903 0.000 0.623 110 A CB -1.160 17.102 19.000 -1.230 0.000 0.818 110 A HN 0.534 nan 8.150 nan 0.000 0.443 111 C N -1.495 117.560 119.300 -0.409 0.000 2.422 111 C HA -0.068 4.388 4.460 -0.007 0.000 0.279 111 C C 2.430 177.113 174.990 -0.512 0.000 1.305 111 C CA 1.056 59.824 59.018 -0.416 0.000 1.757 111 C CB -1.371 26.099 27.740 -0.449 0.000 1.962 111 C HN 0.650 nan 8.230 nan 0.000 0.499 112 H N -2.586 116.249 119.070 -0.392 0.000 2.681 112 H HA 0.138 4.690 4.556 -0.008 0.000 0.268 112 H C 0.226 175.179 175.328 -0.625 0.000 0.967 112 H CA 0.729 56.470 56.048 -0.512 0.000 1.233 112 H CB 0.230 29.558 29.762 -0.724 0.000 1.445 112 H HN 0.536 nan 8.280 nan 0.000 0.494 113 H N 0.904 119.937 119.070 -0.062 0.000 2.379 113 H HA 0.140 4.692 4.556 -0.008 0.000 0.229 113 H C -1.866 173.486 175.328 0.040 0.000 1.423 113 H CA -1.475 54.577 56.048 0.006 0.000 1.375 113 H CB 1.539 31.328 29.762 0.045 0.000 1.592 113 H HN 0.260 nan 8.280 nan 0.000 0.507 114 P HA -0.108 nan 4.420 nan 0.000 0.217 114 P C 1.433 178.816 177.300 0.138 0.000 1.150 114 P CA 1.037 64.194 63.100 0.095 0.000 0.832 114 P CB 0.249 31.963 31.700 0.023 0.000 0.787 115 T N 0.351 114.974 114.554 0.115 0.000 2.746 115 T HA -0.125 4.221 4.350 -0.007 0.000 0.267 115 T C 1.651 176.422 174.700 0.118 0.000 1.039 115 T CA 1.595 63.756 62.100 0.101 0.000 1.142 115 T CB -0.511 68.408 68.868 0.084 0.000 0.866 115 T HN 0.187 nan 8.240 nan 0.000 0.444 116 E N 0.537 120.833 120.200 0.159 0.000 2.112 116 E HA 0.111 4.457 4.350 -0.007 0.000 0.190 116 E C 0.699 177.399 176.600 0.167 0.000 0.979 116 E CA 0.234 56.719 56.400 0.141 0.000 0.814 116 E CB -0.282 29.497 29.700 0.131 0.000 0.762 116 E HN 0.438 nan 8.360 nan 0.000 0.460 117 F N 2.675 122.663 119.950 0.062 0.000 2.651 117 F HA 0.077 4.597 4.527 -0.011 0.000 0.369 117 F C 0.334 176.175 175.800 0.067 0.000 1.187 117 F CA -0.357 57.676 58.000 0.055 0.000 1.335 117 F CB -0.666 38.352 39.000 0.030 0.000 1.707 117 F HN -0.187 nan 8.300 nan 0.000 0.637 118 T N 0.720 115.234 114.554 -0.067 0.000 2.828 118 T HA 0.227 4.573 4.350 -0.007 0.000 0.290 118 T C -1.545 173.053 174.700 -0.171 0.000 1.019 118 T CA -1.559 60.500 62.100 -0.069 0.000 1.031 118 T CB 1.204 70.051 68.868 -0.035 0.000 1.001 118 T HN 0.095 nan 8.240 nan 0.000 0.531 119 P HA -0.060 nan 4.420 nan 0.000 0.216 119 P C 1.656 178.882 177.300 -0.124 0.000 1.153 119 P CA 1.592 64.633 63.100 -0.099 0.000 0.858 119 P CB -0.322 31.343 31.700 -0.058 0.000 0.789 120 A N -0.816 121.948 122.820 -0.095 0.000 1.898 120 A HA -0.137 4.179 4.320 -0.007 0.000 0.216 120 A C 2.349 179.878 177.584 -0.091 0.000 1.181 120 A CA 1.667 53.655 52.037 -0.083 0.000 0.620 120 A CB -1.615 17.351 19.000 -0.058 0.000 0.819 120 A HN 0.030 nan 8.150 nan 0.000 0.442 121 V N -0.297 119.549 119.914 -0.113 0.000 2.358 121 V HA -0.244 3.871 4.120 -0.007 0.000 0.246 121 V C 2.540 178.544 176.094 -0.150 0.000 1.047 121 V CA 2.232 64.463 62.300 -0.115 0.000 1.035 121 V CB -0.965 30.801 31.823 -0.095 0.000 0.658 121 V HN 0.799 nan 8.190 nan 0.000 0.452 122 H N 1.318 120.090 119.070 -0.497 0.000 2.321 122 H HA -0.215 4.335 4.556 -0.010 0.000 0.295 122 H C 2.217 177.435 175.328 -0.183 0.000 1.102 122 H CA 2.295 58.004 56.048 -0.565 0.000 1.266 122 H CB -0.462 28.859 29.762 -0.735 0.000 1.363 122 H HN 0.358 nan 8.280 nan 0.000 0.492 123 A N -0.256 122.537 122.820 -0.046 0.000 1.902 123 A HA -0.144 4.172 4.320 -0.007 0.000 0.217 123 A C 2.836 180.413 177.584 -0.012 0.000 1.181 123 A CA 1.959 53.959 52.037 -0.062 0.000 0.623 123 A CB -0.780 18.159 19.000 -0.101 0.000 0.818 123 A HN 0.517 nan 8.150 nan 0.000 0.443 124 S N -0.186 115.495 115.700 -0.031 0.000 2.383 124 S HA -0.040 4.426 4.470 -0.007 0.000 0.227 124 S C 1.808 176.384 174.600 -0.039 0.000 1.026 124 S CA 1.309 59.487 58.200 -0.038 0.000 0.981 124 S CB -0.407 62.756 63.200 -0.061 0.000 0.818 124 S HN 0.494 nan 8.310 nan 0.000 0.472 125 L N 1.099 122.294 121.223 -0.048 0.000 2.093 125 L HA -0.132 4.204 4.340 -0.007 0.000 0.208 125 L C 2.359 179.097 176.870 -0.221 0.000 1.085 125 L CA 1.301 56.038 54.840 -0.173 0.000 0.755 125 L CB -0.526 41.496 42.059 -0.061 0.000 0.904 125 L HN 0.248 nan 8.230 nan 0.000 0.435 126 D N 0.232 120.674 120.400 0.070 0.000 2.117 126 D HA -0.189 4.447 4.640 -0.007 0.000 0.197 126 D C 2.162 178.521 176.300 0.099 0.000 0.987 126 D CA 1.335 55.444 54.000 0.182 0.000 0.829 126 D CB 0.182 41.123 40.800 0.234 0.000 0.961 126 D HN 0.109 nan 8.370 nan 0.000 0.460 127 K N -0.847 119.582 120.400 0.048 0.000 2.097 127 K HA -0.111 4.205 4.320 -0.007 0.000 0.205 127 K C 2.004 178.631 176.600 0.046 0.000 1.050 127 K CA 0.759 57.068 56.287 0.037 0.000 0.938 127 K CB -0.302 32.210 32.500 0.021 0.000 0.718 127 K HN 0.171 nan 8.250 nan 0.000 0.442 128 F N 1.365 121.213 119.950 -0.169 0.000 2.069 128 F HA -0.218 4.308 4.527 -0.002 0.000 0.298 128 F C 1.700 177.443 175.800 -0.095 0.000 1.113 128 F CA 1.434 59.303 58.000 -0.219 0.000 1.214 128 F CB -0.428 38.326 39.000 -0.409 0.000 0.978 128 F HN -0.125 nan 8.300 nan 0.000 0.474 129 F N 0.766 120.595 119.950 -0.201 0.000 2.171 129 F HA -0.024 4.494 4.527 -0.015 0.000 0.300 129 F C 2.657 178.354 175.800 -0.172 0.000 1.090 129 F CA 0.854 58.683 58.000 -0.285 0.000 1.293 129 F CB -1.833 37.129 39.000 -0.064 0.000 1.013 129 F HN 0.102 nan 8.300 nan 0.000 0.486 130 A N 0.085 122.956 122.820 0.086 0.000 1.902 130 A HA -0.018 4.298 4.320 -0.007 0.000 0.217 130 A C 2.484 180.041 177.584 -0.045 0.000 1.181 130 A CA 1.770 53.824 52.037 0.028 0.000 0.623 130 A CB -1.240 17.782 19.000 0.036 0.000 0.818 130 A HN 0.286 nan 8.150 nan 0.000 0.443 131 A N -0.525 122.260 122.820 -0.059 0.000 1.877 131 A HA -0.010 4.305 4.320 -0.007 0.000 0.216 131 A C 2.229 179.742 177.584 -0.118 0.000 1.186 131 A CA 1.810 53.803 52.037 -0.072 0.000 0.620 131 A CB -0.975 18.011 19.000 -0.024 0.000 0.822 131 A HN 0.394 nan 8.150 nan 0.000 0.443 132 V N -0.013 119.791 119.914 -0.183 0.000 2.343 132 V HA -0.233 3.883 4.120 -0.007 0.000 0.247 132 V C 2.796 178.786 176.094 -0.172 0.000 1.051 132 V CA 2.344 64.532 62.300 -0.187 0.000 1.036 132 V CB -0.858 30.788 31.823 -0.295 0.000 0.654 132 V HN 0.564 nan 8.190 nan 0.000 0.451 133 S N -0.324 115.276 115.700 -0.167 0.000 2.368 133 S HA -0.217 4.249 4.470 -0.007 0.000 0.225 133 S C 2.087 176.396 174.600 -0.485 0.000 1.030 133 S CA 1.994 59.973 58.200 -0.368 0.000 0.999 133 S CB -0.462 62.647 63.200 -0.153 0.000 0.844 133 S HN 0.688 nan 8.310 nan 0.000 0.459 134 T N 2.113 116.508 114.554 -0.264 0.000 2.746 134 T HA -0.067 4.279 4.350 -0.007 0.000 0.267 134 T C 1.944 176.532 174.700 -0.187 0.000 1.039 134 T CA 1.264 63.238 62.100 -0.210 0.000 1.142 134 T CB -0.433 68.354 68.868 -0.136 0.000 0.866 134 T HN 0.190 nan 8.240 nan 0.000 0.444 135 V N 1.756 121.575 119.914 -0.158 0.000 2.295 135 V HA -0.107 4.009 4.120 -0.007 0.000 0.246 135 V C 2.463 178.560 176.094 0.005 0.000 1.049 135 V CA 1.479 63.736 62.300 -0.072 0.000 1.024 135 V CB -0.680 31.113 31.823 -0.050 0.000 0.648 135 V HN 0.470 nan 8.190 nan 0.000 0.447 136 L N 0.654 121.791 121.223 -0.143 0.000 2.275 136 L HA -0.087 4.249 4.340 -0.007 0.000 0.215 136 L C 2.345 179.115 176.870 -0.167 0.000 1.119 136 L CA 1.854 56.615 54.840 -0.132 0.000 0.790 136 L CB -1.052 40.867 42.059 -0.234 0.000 0.919 136 L HN 0.591 nan 8.230 nan 0.000 0.443 137 T N -5.317 109.040 114.554 -0.330 0.000 3.086 137 T HA 0.140 4.486 4.350 -0.007 0.000 0.250 137 T C 0.794 175.430 174.700 -0.107 0.000 1.074 137 T CA -0.252 61.702 62.100 -0.244 0.000 0.988 137 T CB 0.207 68.857 68.868 -0.365 0.000 0.988 137 T HN 0.005 nan 8.240 nan 0.000 0.530 138 S N 1.585 117.272 115.700 -0.021 0.000 2.541 138 S HA 0.446 4.912 4.470 -0.007 0.000 0.283 138 S C -0.227 174.467 174.600 0.158 0.000 1.196 138 S CA -0.840 57.403 58.200 0.072 0.000 1.062 138 S CB 1.153 64.415 63.200 0.102 0.000 1.009 138 S HN 0.308 nan 8.310 nan 0.000 0.502 139 K N 2.716 123.158 120.400 0.070 0.000 2.347 139 K HA 0.242 4.558 4.320 -0.007 0.000 0.262 139 K C -0.909 175.831 176.600 0.232 0.000 1.052 139 K CA -0.291 56.000 56.287 0.007 0.000 0.946 139 K CB 0.613 32.948 32.500 -0.274 0.000 1.220 139 K HN 0.827 nan 8.250 nan 0.000 0.450 140 Y N 0.180 120.577 120.300 0.162 0.000 2.719 140 Y HA 0.333 4.878 4.550 -0.009 0.000 0.251 140 Y C 0.216 176.177 175.900 0.102 0.000 1.159 140 Y CA -1.098 57.062 58.100 0.100 0.000 1.166 140 Y CB -0.049 38.441 38.460 0.051 0.000 1.219 140 Y HN 0.190 nan 8.280 nan 0.000 0.551 141 R N 0.000 120.533 120.500 0.056 0.000 2.786 141 R HA 0.000 4.336 4.340 -0.007 0.000 0.208 141 R CA 0.000 56.095 56.100 -0.009 0.000 0.921 141 R CB 0.000 30.241 30.300 -0.098 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535