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 3ggy_1_B DATA FIRST_RESID 6 DATA SEQUENCE IPFTIKLKTC LKMCIQRLRY AQEKQQAIAK QSRRQVAQLL LTNKEQKAHY DATA SEQUENCE RVETLIHDDI HIELLEILEL YCELLLARVQ VINDISTEEQ LVKEHMDDGI DATA SEQUENCE NEAIRSLIYA ILFVDEVKEL SQLKDLMAWK INVEFVNGVI ADHIDVPEKI DATA SEQUENCE IKKCSPSVPK EELVDLYLKE IAKTYDVPYS KLENSL 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 6 I HA 0.000 nan 4.170 nan 0.000 0.288 6 I C 0.000 176.133 176.117 0.027 0.000 1.063 6 I CA 0.000 61.302 61.300 0.003 0.000 1.566 6 I CB 0.000 38.005 38.000 0.009 0.000 1.214 7 P HA -0.004 nan 4.420 nan 0.000 0.269 7 P C 0.412 177.780 177.300 0.113 0.000 1.211 7 P CA 0.274 63.428 63.100 0.090 0.000 0.781 7 P CB 0.485 32.229 31.700 0.072 0.000 0.877 8 F N 1.556 121.531 119.950 0.042 0.000 2.095 8 F HA -0.226 4.326 4.527 0.042 0.000 0.298 8 F C 2.040 177.860 175.800 0.034 0.000 1.104 8 F CA 2.182 60.213 58.000 0.053 0.000 1.232 8 F CB -0.979 38.075 39.000 0.090 0.000 0.987 8 F HN 0.226 nan 8.300 nan 0.000 0.475 9 T N 1.667 116.228 114.554 0.013 0.000 2.759 9 T HA -0.202 4.173 4.350 0.041 0.000 0.269 9 T C 2.124 176.733 174.700 -0.151 0.000 1.042 9 T CA 1.945 63.986 62.100 -0.099 0.000 1.140 9 T CB -0.475 68.415 68.868 0.038 0.000 0.864 9 T HN 0.323 nan 8.240 nan 0.000 0.455 10 I N 0.469 120.983 120.570 -0.094 0.000 2.202 10 I HA -0.141 4.054 4.170 0.041 0.000 0.242 10 I C 2.542 178.584 176.117 -0.124 0.000 1.091 10 I CA 1.277 62.528 61.300 -0.081 0.000 1.368 10 I CB -0.298 37.678 38.000 -0.041 0.000 1.058 10 I HN 0.183 nan 8.210 nan 0.000 0.410 11 K N 0.451 120.755 120.400 -0.161 0.000 2.063 11 K HA -0.215 4.130 4.320 0.041 0.000 0.208 11 K C 2.073 178.535 176.600 -0.230 0.000 1.048 11 K CA 1.340 57.524 56.287 -0.172 0.000 0.928 11 K CB -0.280 32.123 32.500 -0.161 0.000 0.713 11 K HN 0.114 nan 8.250 nan 0.000 0.442 12 L N 1.914 122.898 121.223 -0.400 0.000 2.005 12 L HA -0.172 4.192 4.340 0.041 0.000 0.207 12 L C 2.244 179.001 176.870 -0.189 0.000 1.072 12 L CA 1.854 56.473 54.840 -0.368 0.000 0.744 12 L CB -0.487 41.215 42.059 -0.595 0.000 0.895 12 L HN 0.022 nan 8.230 nan 0.000 0.433 13 K N -1.499 118.805 120.400 -0.160 0.000 2.103 13 K HA -0.192 4.153 4.320 0.041 0.000 0.207 13 K C 1.849 178.408 176.600 -0.068 0.000 1.048 13 K CA 1.991 58.225 56.287 -0.088 0.000 0.930 13 K CB -0.213 32.245 32.500 -0.069 0.000 0.716 13 K HN 0.426 nan 8.250 nan 0.000 0.444 14 T N 0.390 114.897 114.554 -0.078 0.000 2.737 14 T HA -0.178 4.197 4.350 0.041 0.000 0.265 14 T C 1.955 176.625 174.700 -0.049 0.000 1.038 14 T CA 1.339 63.404 62.100 -0.057 0.000 1.144 14 T CB -0.489 68.343 68.868 -0.059 0.000 0.866 14 T HN 0.476 nan 8.240 nan 0.000 0.434 15 C N 1.143 120.406 119.300 -0.062 0.000 2.432 15 C HA 0.028 4.513 4.460 0.041 0.000 0.277 15 C C 2.626 177.602 174.990 -0.024 0.000 1.249 15 C CA 0.493 59.485 59.018 -0.042 0.000 1.725 15 C CB -1.520 26.191 27.740 -0.049 0.000 2.028 15 C HN 0.545 nan 8.230 nan 0.000 0.477 16 L N 0.604 121.810 121.223 -0.029 0.000 2.046 16 L HA -0.164 4.201 4.340 0.041 0.000 0.208 16 L C 2.834 179.704 176.870 -0.001 0.000 1.077 16 L CA 1.892 56.727 54.840 -0.007 0.000 0.747 16 L CB -0.663 41.390 42.059 -0.010 0.000 0.896 16 L HN 0.387 nan 8.230 nan 0.000 0.432 17 K N -0.724 119.669 120.400 -0.011 0.000 2.057 17 K HA -0.231 4.114 4.320 0.041 0.000 0.207 17 K C 2.084 178.683 176.600 -0.002 0.000 1.049 17 K CA 1.606 57.890 56.287 -0.006 0.000 0.931 17 K CB -0.193 32.300 32.500 -0.013 0.000 0.714 17 K HN 0.104 nan 8.250 nan 0.000 0.440 18 M N 0.811 120.406 119.600 -0.008 0.000 2.132 18 M HA -0.128 4.377 4.480 0.041 0.000 0.263 18 M C 1.940 178.243 176.300 0.005 0.000 1.065 18 M CA 1.580 56.876 55.300 -0.007 0.000 1.122 18 M CB -0.357 32.234 32.600 -0.016 0.000 1.365 18 M HN 0.136 nan 8.290 nan 0.000 0.411 19 C N -0.186 119.121 119.300 0.012 0.000 2.429 19 C HA -0.117 4.368 4.460 0.041 0.000 0.277 19 C C 2.662 177.673 174.990 0.034 0.000 1.262 19 C CA 0.930 59.964 59.018 0.027 0.000 1.733 19 C CB -1.189 26.571 27.740 0.033 0.000 2.010 19 C HN 0.622 nan 8.230 nan 0.000 0.483 20 I N 0.377 120.965 120.570 0.029 0.000 2.179 20 I HA -0.249 3.946 4.170 0.041 0.000 0.242 20 I C 2.703 178.842 176.117 0.037 0.000 1.088 20 I CA 1.385 62.704 61.300 0.032 0.000 1.357 20 I CB -0.593 37.421 38.000 0.024 0.000 1.051 20 I HN 0.386 nan 8.210 nan 0.000 0.409 21 Q N 0.468 120.287 119.800 0.032 0.000 2.084 21 Q HA -0.161 4.204 4.340 0.041 0.000 0.202 21 Q C 2.347 178.390 176.000 0.071 0.000 0.978 21 Q CA 1.336 57.164 55.803 0.041 0.000 0.844 21 Q CB -0.402 28.346 28.738 0.018 0.000 0.898 21 Q HN 0.422 nan 8.270 nan 0.000 0.426 22 R N 0.424 120.957 120.500 0.055 0.000 2.092 22 R HA 0.034 4.399 4.340 0.041 0.000 0.231 22 R C 2.426 178.805 176.300 0.132 0.000 1.119 22 R CA 0.559 56.709 56.100 0.084 0.000 0.970 22 R CB -0.730 29.595 30.300 0.042 0.000 0.864 22 R HN 0.291 nan 8.270 nan 0.000 0.440 23 L N 0.089 121.365 121.223 0.087 0.000 2.093 23 L HA -0.103 4.261 4.340 0.041 0.000 0.208 23 L C 2.610 179.521 176.870 0.069 0.000 1.085 23 L CA 1.274 56.156 54.840 0.071 0.000 0.755 23 L CB -0.285 41.800 42.059 0.044 0.000 0.904 23 L HN 0.102 nan 8.230 nan 0.000 0.435 24 R N -1.192 119.352 120.500 0.075 0.000 2.081 24 R HA -0.215 4.150 4.340 0.041 0.000 0.235 24 R C 2.297 178.647 176.300 0.084 0.000 1.131 24 R CA 1.745 57.882 56.100 0.062 0.000 0.960 24 R CB -0.516 29.819 30.300 0.058 0.000 0.856 24 R HN 0.274 nan 8.270 nan 0.000 0.436 25 Y N 1.135 121.441 120.300 0.010 0.000 2.145 25 Y HA -0.216 4.360 4.550 0.043 0.000 0.286 25 Y C 2.261 178.173 175.900 0.021 0.000 1.145 25 Y CA 1.428 59.537 58.100 0.014 0.000 1.148 25 Y CB -0.313 38.155 38.460 0.015 0.000 0.981 25 Y HN 0.052 nan 8.280 nan 0.000 0.507 26 A N 0.212 123.107 122.820 0.126 0.000 1.902 26 A HA -0.249 4.096 4.320 0.041 0.000 0.217 26 A C 2.103 179.666 177.584 -0.034 0.000 1.181 26 A CA 1.943 54.010 52.037 0.050 0.000 0.623 26 A CB -0.757 18.319 19.000 0.126 0.000 0.818 26 A HN 0.681 nan 8.150 nan 0.000 0.443 27 Q N -0.514 119.273 119.800 -0.022 0.000 2.050 27 Q HA -0.218 4.147 4.340 0.041 0.000 0.202 27 Q C 2.032 177.994 176.000 -0.064 0.000 0.980 27 Q CA 1.800 57.583 55.803 -0.033 0.000 0.840 27 Q CB -0.225 28.498 28.738 -0.025 0.000 0.898 27 Q HN 0.795 nan 8.270 nan 0.000 0.424 28 E N 0.777 120.916 120.200 -0.102 0.000 2.077 28 E HA -0.200 4.175 4.350 0.041 0.000 0.193 28 E C 1.924 178.425 176.600 -0.165 0.000 0.989 28 E CA 0.976 57.302 56.400 -0.122 0.000 0.800 28 E CB -0.047 29.575 29.700 -0.131 0.000 0.746 28 E HN 0.173 nan 8.360 nan 0.000 0.452 29 K N 0.979 121.210 120.400 -0.281 0.000 2.057 29 K HA -0.182 4.163 4.320 0.041 0.000 0.206 29 K C 2.149 178.683 176.600 -0.110 0.000 1.050 29 K CA 1.312 57.447 56.287 -0.254 0.000 0.935 29 K CB 0.108 32.366 32.500 -0.403 0.000 0.715 29 K HN 0.063 nan 8.250 nan 0.000 0.439 30 Q N 0.043 119.801 119.800 -0.069 0.000 2.172 30 Q HA -0.146 4.219 4.340 0.041 0.000 0.200 30 Q C 2.106 178.107 176.000 0.002 0.000 0.964 30 Q CA 1.239 57.039 55.803 -0.005 0.000 0.855 30 Q CB 0.135 28.899 28.738 0.044 0.000 0.918 30 Q HN 0.405 nan 8.270 nan 0.000 0.444 31 Q N 0.027 119.817 119.800 -0.016 0.000 2.084 31 Q HA -0.143 4.221 4.340 0.041 0.000 0.202 31 Q C 2.068 178.068 176.000 0.001 0.000 0.978 31 Q CA 1.395 57.195 55.803 -0.004 0.000 0.844 31 Q CB -0.131 28.597 28.738 -0.017 0.000 0.898 31 Q HN 0.380 nan 8.270 nan 0.000 0.426 32 A N 0.638 123.448 122.820 -0.016 0.000 1.898 32 A HA -0.158 4.187 4.320 0.041 0.000 0.216 32 A C 2.005 179.593 177.584 0.007 0.000 1.181 32 A CA 1.092 53.124 52.037 -0.008 0.000 0.620 32 A CB -0.570 18.415 19.000 -0.026 0.000 0.819 32 A HN 0.318 nan 8.150 nan 0.000 0.442 33 I N -0.245 120.328 120.570 0.004 0.000 2.286 33 I HA -0.260 3.935 4.170 0.041 0.000 0.248 33 I C 2.937 179.074 176.117 0.033 0.000 1.115 33 I CA 0.980 62.289 61.300 0.016 0.000 1.392 33 I CB -0.324 37.686 38.000 0.016 0.000 1.065 33 I HN 0.356 nan 8.210 nan 0.000 0.418 34 A N 1.036 123.880 122.820 0.041 0.000 1.902 34 A HA -0.206 4.138 4.320 0.041 0.000 0.217 34 A C 2.317 179.944 177.584 0.072 0.000 1.181 34 A CA 1.561 53.635 52.037 0.063 0.000 0.623 34 A CB -0.415 18.627 19.000 0.069 0.000 0.818 34 A HN 0.317 nan 8.150 nan 0.000 0.443 35 K N -0.451 119.986 120.400 0.062 0.000 2.097 35 K HA -0.169 4.176 4.320 0.041 0.000 0.206 35 K C 2.232 178.886 176.600 0.089 0.000 1.049 35 K CA 1.639 57.976 56.287 0.083 0.000 0.933 35 K CB -0.201 32.336 32.500 0.063 0.000 0.717 35 K HN 0.614 nan 8.250 nan 0.000 0.442 36 Q N 0.094 119.925 119.800 0.052 0.000 2.230 36 Q HA -0.078 4.287 4.340 0.041 0.000 0.202 36 Q C 2.198 178.204 176.000 0.010 0.000 0.963 36 Q CA 1.056 56.875 55.803 0.027 0.000 0.866 36 Q CB 0.067 28.815 28.738 0.016 0.000 0.931 36 Q HN 0.170 nan 8.270 nan 0.000 0.452 37 S N 0.501 116.219 115.700 0.031 0.000 2.387 37 S HA -0.092 4.403 4.470 0.041 0.000 0.226 37 S C 1.826 176.444 174.600 0.029 0.000 1.026 37 S CA 0.770 58.988 58.200 0.030 0.000 0.972 37 S CB 0.083 63.314 63.200 0.051 0.000 0.814 37 S HN 0.260 nan 8.310 nan 0.000 0.477 38 R N 0.547 121.090 120.500 0.072 0.000 2.081 38 R HA -0.044 4.321 4.340 0.041 0.000 0.235 38 R C 2.690 178.954 176.300 -0.061 0.000 1.131 38 R CA 1.606 57.776 56.100 0.117 0.000 0.960 38 R CB -0.351 30.100 30.300 0.251 0.000 0.856 38 R HN 0.398 nan 8.270 nan 0.000 0.436 39 R N 0.677 121.051 120.500 -0.210 0.000 2.081 39 R HA -0.212 4.153 4.340 0.041 0.000 0.235 39 R C 2.218 178.287 176.300 -0.385 0.000 1.131 39 R CA 1.772 57.482 56.100 -0.650 0.000 0.960 39 R CB -0.059 30.023 30.300 -0.365 0.000 0.856 39 R HN 0.055 nan 8.270 nan 0.000 0.436 40 Q N 0.188 119.882 119.800 -0.177 0.000 2.167 40 Q HA -0.065 4.300 4.340 0.041 0.000 0.202 40 Q C 1.911 177.860 176.000 -0.085 0.000 0.970 40 Q CA 1.563 57.302 55.803 -0.107 0.000 0.855 40 Q CB -0.073 28.636 28.738 -0.049 0.000 0.911 40 Q HN 0.249 nan 8.270 nan 0.000 0.438 41 V N 0.570 120.444 119.914 -0.065 0.000 2.343 41 V HA -0.288 3.857 4.120 0.041 0.000 0.247 41 V C 2.253 178.320 176.094 -0.045 0.000 1.051 41 V CA 1.787 64.073 62.300 -0.023 0.000 1.036 41 V CB -1.272 30.566 31.823 0.025 0.000 0.654 41 V HN 0.501 nan 8.190 nan 0.000 0.451 42 A N -0.944 121.811 122.820 -0.109 0.000 1.908 42 A HA -0.261 4.084 4.320 0.041 0.000 0.218 42 A C 2.193 179.727 177.584 -0.084 0.000 1.181 42 A CA 1.695 53.674 52.037 -0.096 0.000 0.627 42 A CB -0.475 18.386 19.000 -0.233 0.000 0.818 42 A HN 0.532 nan 8.150 nan 0.000 0.445 43 Q N -0.288 119.443 119.800 -0.115 0.000 2.084 43 Q HA -0.122 4.243 4.340 0.041 0.000 0.202 43 Q C 2.202 178.178 176.000 -0.040 0.000 0.978 43 Q CA 1.355 57.114 55.803 -0.073 0.000 0.844 43 Q CB -0.484 28.207 28.738 -0.077 0.000 0.898 43 Q HN 0.747 nan 8.270 nan 0.000 0.426 44 L N 0.167 121.370 121.223 -0.033 0.000 2.083 44 L HA -0.193 4.171 4.340 0.041 0.000 0.209 44 L C 2.445 179.307 176.870 -0.014 0.000 1.083 44 L CA 0.811 55.642 54.840 -0.015 0.000 0.752 44 L CB -0.524 41.533 42.059 -0.004 0.000 0.899 44 L HN 0.188 nan 8.230 nan 0.000 0.433 45 L N -0.560 120.654 121.223 -0.016 0.000 2.046 45 L HA -0.225 4.140 4.340 0.041 0.000 0.208 45 L C 2.466 179.328 176.870 -0.013 0.000 1.077 45 L CA 1.174 56.006 54.840 -0.014 0.000 0.747 45 L CB -0.447 41.608 42.059 -0.007 0.000 0.896 45 L HN 0.270 nan 8.230 nan 0.000 0.432 46 L N -0.394 120.822 121.223 -0.012 0.000 2.275 46 L HA -0.128 4.236 4.340 0.041 0.000 0.215 46 L C 2.059 178.924 176.870 -0.008 0.000 1.119 46 L CA 1.483 56.319 54.840 -0.007 0.000 0.790 46 L CB -0.718 41.336 42.059 -0.007 0.000 0.919 46 L HN 0.448 nan 8.230 nan 0.000 0.443 47 T N -4.600 109.948 114.554 -0.011 0.000 3.186 47 T HA 0.140 4.515 4.350 0.041 0.000 0.257 47 T C 0.688 175.383 174.700 -0.009 0.000 1.029 47 T CA -0.425 61.670 62.100 -0.008 0.000 0.916 47 T CB -0.155 68.708 68.868 -0.008 0.000 1.041 47 T HN 0.279 nan 8.240 nan 0.000 0.562 48 N N 1.460 120.153 118.700 -0.012 0.000 2.714 48 N HA -0.142 4.623 4.740 0.041 0.000 0.250 48 N C -0.562 174.939 175.510 -0.015 0.000 1.117 48 N CA 0.700 53.741 53.050 -0.015 0.000 0.719 48 N CB -1.131 37.348 38.487 -0.013 0.000 1.081 48 N HN 0.632 nan 8.380 nan 0.000 0.557 49 K N 1.087 121.479 120.400 -0.012 0.000 2.535 49 K HA 0.124 4.468 4.320 0.041 0.000 0.242 49 K C 0.812 177.400 176.600 -0.020 0.000 1.210 49 K CA -0.348 55.933 56.287 -0.010 0.000 1.178 49 K CB 0.526 33.027 32.500 0.002 0.000 1.778 49 K HN 0.082 nan 8.250 nan 0.000 0.372 50 E N 0.752 120.933 120.200 -0.032 0.000 2.153 50 E HA -0.224 4.151 4.350 0.041 0.000 0.194 50 E C 1.729 178.284 176.600 -0.075 0.000 0.988 50 E CA 1.185 57.561 56.400 -0.040 0.000 0.811 50 E CB 0.303 29.978 29.700 -0.041 0.000 0.746 50 E HN 0.387 nan 8.360 nan 0.000 0.466 51 Q N 1.127 120.858 119.800 -0.115 0.000 2.046 51 Q HA -0.100 4.265 4.340 0.041 0.000 0.200 51 Q C 1.911 177.706 176.000 -0.343 0.000 0.975 51 Q CA 1.404 57.048 55.803 -0.264 0.000 0.836 51 Q CB 0.067 28.694 28.738 -0.185 0.000 0.896 51 Q HN -0.065 nan 8.270 nan 0.000 0.428 52 K N -0.047 120.305 120.400 -0.080 0.000 2.097 52 K HA 0.000 4.345 4.320 0.041 0.000 0.205 52 K C 1.925 178.559 176.600 0.056 0.000 1.050 52 K CA 1.095 57.432 56.287 0.083 0.000 0.938 52 K CB -0.585 31.977 32.500 0.103 0.000 0.718 52 K HN 0.298 nan 8.250 nan 0.000 0.442 53 A N 1.277 124.102 122.820 0.007 0.000 1.902 53 A HA -0.225 4.120 4.320 0.041 0.000 0.217 53 A C 2.185 179.782 177.584 0.020 0.000 1.181 53 A CA 1.648 53.695 52.037 0.017 0.000 0.623 53 A CB -0.736 18.265 19.000 0.002 0.000 0.818 53 A HN 0.360 nan 8.150 nan 0.000 0.443 54 H N -1.477 117.515 119.070 -0.130 0.000 2.321 54 H HA -0.174 4.406 4.556 0.041 0.000 0.300 54 H C 1.913 177.201 175.328 -0.067 0.000 1.087 54 H CA 2.233 58.193 56.048 -0.145 0.000 1.319 54 H CB -0.278 29.322 29.762 -0.270 0.000 1.379 54 H HN 0.541 nan 8.280 nan 0.000 0.501 55 Y N 0.755 121.172 120.300 0.195 0.000 2.145 55 Y HA -0.155 4.420 4.550 0.042 0.000 0.286 55 Y C 3.000 178.925 175.900 0.041 0.000 1.145 55 Y CA 1.435 59.603 58.100 0.114 0.000 1.148 55 Y CB -0.703 37.794 38.460 0.062 0.000 0.981 55 Y HN 0.114 nan 8.280 nan 0.000 0.507 56 R N 0.340 120.953 120.500 0.189 0.000 2.096 56 R HA -0.097 4.267 4.340 0.041 0.000 0.235 56 R C 2.093 178.424 176.300 0.052 0.000 1.127 56 R CA 1.300 57.460 56.100 0.100 0.000 0.968 56 R CB -0.941 29.404 30.300 0.075 0.000 0.861 56 R HN 0.203 nan 8.270 nan 0.000 0.440 57 V N 0.933 120.855 119.914 0.013 0.000 2.358 57 V HA -0.214 3.931 4.120 0.041 0.000 0.246 57 V C 1.931 177.949 176.094 -0.126 0.000 1.047 57 V CA 2.140 64.411 62.300 -0.049 0.000 1.035 57 V CB -0.461 31.305 31.823 -0.095 0.000 0.658 57 V HN 0.428 nan 8.190 nan 0.000 0.452 58 E N -0.065 120.084 120.200 -0.084 0.000 2.085 58 E HA -0.220 4.155 4.350 0.041 0.000 0.194 58 E C 2.263 178.847 176.600 -0.028 0.000 0.994 58 E CA 1.919 58.282 56.400 -0.062 0.000 0.801 58 E CB -0.358 29.376 29.700 0.057 0.000 0.743 58 E HN 0.572 nan 8.360 nan 0.000 0.453 59 T N 1.567 116.130 114.554 0.015 0.000 2.777 59 T HA -0.130 4.245 4.350 0.041 0.000 0.266 59 T C 1.839 176.568 174.700 0.048 0.000 1.040 59 T CA 0.824 62.946 62.100 0.037 0.000 1.141 59 T CB -0.226 68.665 68.868 0.039 0.000 0.868 59 T HN 0.038 nan 8.240 nan 0.000 0.444 60 L N 1.071 122.306 121.223 0.020 0.000 2.083 60 L HA 0.045 4.410 4.340 0.041 0.000 0.209 60 L C 2.082 178.947 176.870 -0.009 0.000 1.083 60 L CA 1.450 56.318 54.840 0.046 0.000 0.752 60 L CB -0.621 41.499 42.059 0.101 0.000 0.899 60 L HN 0.271 nan 8.230 nan 0.000 0.433 61 I N -1.126 119.321 120.570 -0.205 0.000 2.226 61 I HA -0.337 3.858 4.170 0.041 0.000 0.245 61 I C 2.463 178.550 176.117 -0.050 0.000 1.100 61 I CA 1.575 62.684 61.300 -0.318 0.000 1.374 61 I CB -0.401 37.331 38.000 -0.446 0.000 1.057 61 I HN 0.417 nan 8.210 nan 0.000 0.413 62 H N 0.982 120.012 119.070 -0.067 0.000 2.389 62 H HA -0.161 4.419 4.556 0.041 0.000 0.299 62 H C 1.804 177.158 175.328 0.044 0.000 1.081 62 H CA 1.710 57.754 56.048 -0.007 0.000 1.345 62 H CB -0.015 29.739 29.762 -0.013 0.000 1.393 62 H HN 0.211 nan 8.280 nan 0.000 0.520 63 D N 0.199 120.647 120.400 0.081 0.000 2.123 63 D HA -0.142 4.523 4.640 0.041 0.000 0.196 63 D C 1.585 177.922 176.300 0.061 0.000 0.992 63 D CA 1.289 55.331 54.000 0.070 0.000 0.833 63 D CB -0.226 40.626 40.800 0.087 0.000 0.954 63 D HN 0.480 nan 8.370 nan 0.000 0.455 64 D N 0.167 120.607 120.400 0.067 0.000 2.144 64 D HA -0.040 4.625 4.640 0.041 0.000 0.200 64 D C 2.313 178.629 176.300 0.027 0.000 0.978 64 D CA 0.280 54.327 54.000 0.078 0.000 0.833 64 D CB -0.164 40.736 40.800 0.167 0.000 0.961 64 D HN 0.267 nan 8.370 nan 0.000 0.470 65 I N 0.142 120.703 120.570 -0.015 0.000 2.286 65 I HA -0.272 3.923 4.170 0.041 0.000 0.248 65 I C 2.312 178.383 176.117 -0.076 0.000 1.115 65 I CA 0.973 62.240 61.300 -0.055 0.000 1.392 65 I CB -0.178 37.766 38.000 -0.093 0.000 1.065 65 I HN 0.046 nan 8.210 nan 0.000 0.418 66 H N 1.135 120.079 119.070 -0.209 0.000 2.387 66 H HA -0.104 4.477 4.556 0.041 0.000 0.299 66 H C 2.123 177.411 175.328 -0.066 0.000 1.090 66 H CA 1.742 57.695 56.048 -0.159 0.000 1.332 66 H CB -0.040 29.622 29.762 -0.166 0.000 1.386 66 H HN 0.220 nan 8.280 nan 0.000 0.516 67 I N 0.258 120.809 120.570 -0.032 0.000 2.286 67 I HA -0.229 3.966 4.170 0.041 0.000 0.248 67 I C 2.155 178.219 176.117 -0.088 0.000 1.115 67 I CA 1.485 62.750 61.300 -0.057 0.000 1.392 67 I CB -0.246 37.753 38.000 -0.002 0.000 1.065 67 I HN 0.413 nan 8.210 nan 0.000 0.418 68 E N 0.508 120.665 120.200 -0.071 0.000 2.077 68 E HA -0.265 4.110 4.350 0.041 0.000 0.193 68 E C 2.128 178.669 176.600 -0.098 0.000 0.989 68 E CA 1.186 57.544 56.400 -0.069 0.000 0.800 68 E CB -0.201 29.470 29.700 -0.047 0.000 0.746 68 E HN 0.316 nan 8.360 nan 0.000 0.452 69 L N 1.209 122.352 121.223 -0.134 0.000 2.012 69 L HA -0.192 4.173 4.340 0.041 0.000 0.210 69 L C 2.078 178.863 176.870 -0.140 0.000 1.073 69 L CA 1.609 56.365 54.840 -0.139 0.000 0.748 69 L CB -0.387 41.557 42.059 -0.192 0.000 0.891 69 L HN 0.105 nan 8.230 nan 0.000 0.431 70 L N -0.652 120.449 121.223 -0.204 0.000 2.042 70 L HA -0.232 4.133 4.340 0.041 0.000 0.210 70 L C 2.535 179.358 176.870 -0.079 0.000 1.076 70 L CA 1.677 56.435 54.840 -0.136 0.000 0.749 70 L CB -0.808 41.169 42.059 -0.137 0.000 0.893 70 L HN 0.387 nan 8.230 nan 0.000 0.432 71 E N 0.425 120.574 120.200 -0.085 0.000 2.077 71 E HA -0.217 4.158 4.350 0.041 0.000 0.193 71 E C 2.272 178.810 176.600 -0.104 0.000 0.989 71 E CA 1.289 57.643 56.400 -0.076 0.000 0.800 71 E CB -0.154 29.503 29.700 -0.072 0.000 0.746 71 E HN 0.503 nan 8.360 nan 0.000 0.452 72 I N 1.040 121.531 120.570 -0.130 0.000 2.252 72 I HA -0.262 3.933 4.170 0.041 0.000 0.245 72 I C 2.336 178.311 176.117 -0.237 0.000 1.102 72 I CA 0.941 62.101 61.300 -0.233 0.000 1.385 72 I CB -0.209 37.669 38.000 -0.203 0.000 1.064 72 I HN 0.098 nan 8.210 nan 0.000 0.414 73 L N 0.350 121.550 121.223 -0.039 0.000 2.083 73 L HA -0.216 4.149 4.340 0.041 0.000 0.209 73 L C 2.616 179.531 176.870 0.076 0.000 1.083 73 L CA 1.355 56.263 54.840 0.114 0.000 0.752 73 L CB -0.632 41.489 42.059 0.103 0.000 0.899 73 L HN 0.345 nan 8.230 nan 0.000 0.433 74 E N 0.658 120.861 120.200 0.006 0.000 2.051 74 E HA -0.278 4.097 4.350 0.041 0.000 0.192 74 E C 2.235 178.837 176.600 0.002 0.000 0.991 74 E CA 1.290 57.696 56.400 0.010 0.000 0.799 74 E CB -0.033 29.661 29.700 -0.009 0.000 0.748 74 E HN 0.287 nan 8.360 nan 0.000 0.449 75 L N 0.461 121.645 121.223 -0.065 0.000 2.042 75 L HA -0.190 4.175 4.340 0.041 0.000 0.210 75 L C 2.016 178.878 176.870 -0.012 0.000 1.076 75 L CA 1.726 56.515 54.840 -0.086 0.000 0.749 75 L CB -0.824 41.120 42.059 -0.191 0.000 0.893 75 L HN 0.200 nan 8.230 nan 0.000 0.432 76 Y N -1.033 119.276 120.300 0.014 0.000 2.224 76 Y HA -0.226 4.349 4.550 0.042 0.000 0.289 76 Y C 2.823 178.737 175.900 0.024 0.000 1.146 76 Y CA 1.220 59.333 58.100 0.023 0.000 1.182 76 Y CB -1.400 37.078 38.460 0.031 0.000 0.983 76 Y HN 0.272 nan 8.280 nan 0.000 0.524 77 C N -0.204 119.206 119.300 0.184 0.000 2.446 77 C HA -0.163 4.322 4.460 0.041 0.000 0.277 77 C C 2.541 177.575 174.990 0.074 0.000 1.275 77 C CA 0.997 60.079 59.018 0.108 0.000 1.727 77 C CB -0.906 26.881 27.740 0.078 0.000 2.010 77 C HN 0.564 nan 8.230 nan 0.000 0.486 78 E N 0.568 120.804 120.200 0.061 0.000 2.077 78 E HA -0.217 4.158 4.350 0.041 0.000 0.193 78 E C 2.081 178.709 176.600 0.047 0.000 0.989 78 E CA 0.945 57.369 56.400 0.040 0.000 0.800 78 E CB -0.308 29.405 29.700 0.023 0.000 0.746 78 E HN 0.651 nan 8.360 nan 0.000 0.452 79 L N 1.027 122.293 121.223 0.072 0.000 2.012 79 L HA -0.213 4.152 4.340 0.041 0.000 0.210 79 L C 2.240 179.148 176.870 0.064 0.000 1.073 79 L CA 1.277 56.163 54.840 0.077 0.000 0.748 79 L CB -0.107 42.026 42.059 0.125 0.000 0.891 79 L HN 0.151 nan 8.230 nan 0.000 0.431 80 L N -0.756 120.510 121.223 0.071 0.000 2.093 80 L HA -0.228 4.137 4.340 0.041 0.000 0.208 80 L C 2.572 179.457 176.870 0.026 0.000 1.085 80 L CA 0.786 55.653 54.840 0.046 0.000 0.755 80 L CB -0.639 41.450 42.059 0.051 0.000 0.904 80 L HN 0.352 nan 8.230 nan 0.000 0.435 81 L N 0.592 121.831 121.223 0.025 0.000 2.042 81 L HA -0.171 4.194 4.340 0.041 0.000 0.210 81 L C 2.543 179.418 176.870 0.009 0.000 1.076 81 L CA 2.051 56.897 54.840 0.010 0.000 0.749 81 L CB -0.639 41.427 42.059 0.011 0.000 0.893 81 L HN 0.152 nan 8.230 nan 0.000 0.432 82 A N -1.138 121.693 122.820 0.018 0.000 2.119 82 A HA -0.031 4.314 4.320 0.041 0.000 0.217 82 A C 1.571 179.166 177.584 0.017 0.000 1.153 82 A CA 0.785 52.832 52.037 0.017 0.000 0.692 82 A CB -0.327 18.686 19.000 0.021 0.000 0.799 82 A HN 0.439 nan 8.150 nan 0.000 0.458 83 R N -0.052 120.458 120.500 0.016 0.000 2.613 83 R HA 0.149 4.514 4.340 0.041 0.000 0.361 83 R C 1.311 177.613 176.300 0.003 0.000 1.072 83 R CA 0.674 56.781 56.100 0.011 0.000 1.089 83 R CB -1.124 29.182 30.300 0.009 0.000 1.343 83 R HN 0.446 nan 8.270 nan 0.000 0.571 84 V N -1.371 118.547 119.914 0.006 0.000 2.568 84 V HA -0.313 3.832 4.120 0.041 0.000 0.253 84 V C 1.619 177.731 176.094 0.030 0.000 1.072 84 V CA 1.454 63.759 62.300 0.008 0.000 1.084 84 V CB -0.468 31.345 31.823 -0.016 0.000 0.676 84 V HN 0.090 nan 8.190 nan 0.000 0.469 85 Q N 1.036 120.850 119.800 0.023 0.000 1.993 85 Q HA -0.098 4.267 4.340 0.041 0.000 0.202 85 Q C 2.382 178.400 176.000 0.030 0.000 0.984 85 Q CA 2.236 58.058 55.803 0.032 0.000 0.837 85 Q CB -1.237 27.517 28.738 0.026 0.000 0.902 85 Q HN 0.505 nan 8.270 nan 0.000 0.423 86 V N 0.401 120.321 119.914 0.010 0.000 2.427 86 V HA -0.170 3.975 4.120 0.041 0.000 0.248 86 V C 1.845 177.887 176.094 -0.088 0.000 1.051 86 V CA 1.302 63.594 62.300 -0.015 0.000 1.048 86 V CB -0.296 31.523 31.823 -0.008 0.000 0.666 86 V HN 0.423 nan 8.190 nan 0.000 0.456 87 I N 0.943 121.464 120.570 -0.082 0.000 2.361 87 I HA -0.231 3.964 4.170 0.041 0.000 0.251 87 I C 2.277 178.426 176.117 0.053 0.000 1.133 87 I CA 1.980 63.240 61.300 -0.067 0.000 1.413 87 I CB -0.580 37.431 38.000 0.018 0.000 1.073 87 I HN 0.464 nan 8.210 nan 0.000 0.424 88 N N 1.004 119.776 118.700 0.120 0.000 2.364 88 N HA -0.185 4.580 4.740 0.041 0.000 0.183 88 N C 0.977 176.503 175.510 0.026 0.000 1.022 88 N CA 1.233 54.388 53.050 0.175 0.000 0.883 88 N CB -0.018 38.579 38.487 0.183 0.000 0.965 88 N HN 0.230 nan 8.380 nan 0.000 0.438 89 D N -0.303 120.099 120.400 0.003 0.000 2.388 89 D HA 0.145 4.810 4.640 0.041 0.000 0.221 89 D C -0.274 176.013 176.300 -0.021 0.000 1.133 89 D CA 0.039 54.034 54.000 -0.008 0.000 0.831 89 D CB 0.463 41.278 40.800 0.026 0.000 0.962 89 D HN 0.377 nan 8.370 nan 0.000 0.502 90 I N 0.768 121.294 120.570 -0.073 0.000 2.312 90 I HA 0.071 4.266 4.170 0.041 0.000 0.290 90 I C 1.133 177.160 176.117 -0.150 0.000 1.008 90 I CA -0.162 61.088 61.300 -0.083 0.000 1.226 90 I CB 1.895 39.813 38.000 -0.138 0.000 1.371 90 I HN -0.225 nan 8.210 nan 0.000 0.468 91 S N 3.503 119.125 115.700 -0.131 0.000 2.559 91 S HA 0.154 4.649 4.470 0.041 0.000 0.226 91 S C 0.501 175.001 174.600 -0.167 0.000 1.030 91 S CA 0.209 58.306 58.200 -0.171 0.000 0.956 91 S CB 0.272 63.386 63.200 -0.143 0.000 0.900 91 S HN 0.795 nan 8.310 nan 0.000 0.510 92 T N -1.732 112.738 114.554 -0.139 0.000 2.896 92 T HA 0.493 4.868 4.350 0.041 0.000 0.297 92 T C 0.396 175.007 174.700 -0.148 0.000 1.108 92 T CA -0.569 61.454 62.100 -0.130 0.000 1.004 92 T CB 1.653 70.472 68.868 -0.082 0.000 1.159 92 T HN 0.028 nan 8.240 nan 0.000 0.499 93 E N 0.246 120.366 120.200 -0.133 0.000 2.150 93 E HA -0.170 4.205 4.350 0.041 0.000 0.193 93 E C 1.765 178.340 176.600 -0.042 0.000 0.985 93 E CA 1.260 57.592 56.400 -0.114 0.000 0.814 93 E CB 0.042 29.754 29.700 0.021 0.000 0.752 93 E HN 0.855 nan 8.360 nan 0.000 0.466 94 E N 0.452 120.634 120.200 -0.030 0.000 2.070 94 E HA -0.297 4.078 4.350 0.041 0.000 0.197 94 E C 2.062 178.648 176.600 -0.022 0.000 1.004 94 E CA 1.648 58.037 56.400 -0.018 0.000 0.805 94 E CB 0.011 29.698 29.700 -0.022 0.000 0.744 94 E HN 0.336 nan 8.360 nan 0.000 0.451 95 Q N -0.026 119.758 119.800 -0.028 0.000 2.050 95 Q HA -0.178 4.187 4.340 0.041 0.000 0.202 95 Q C 2.389 178.410 176.000 0.034 0.000 0.980 95 Q CA 1.330 57.125 55.803 -0.013 0.000 0.840 95 Q CB -0.196 28.552 28.738 0.017 0.000 0.898 95 Q HN 0.288 nan 8.270 nan 0.000 0.424 96 L N 0.202 121.449 121.223 0.040 0.000 2.042 96 L HA -0.170 4.195 4.340 0.041 0.000 0.210 96 L C 2.019 178.928 176.870 0.065 0.000 1.076 96 L CA 1.557 56.437 54.840 0.068 0.000 0.749 96 L CB -0.273 41.739 42.059 -0.079 0.000 0.893 96 L HN 0.021 nan 8.230 nan 0.000 0.432 97 V N -1.387 118.546 119.914 0.033 0.000 2.951 97 V HA -0.105 4.040 4.120 0.041 0.000 0.255 97 V C 2.238 178.336 176.094 0.007 0.000 1.088 97 V CA 1.286 63.607 62.300 0.034 0.000 1.109 97 V CB -0.462 31.385 31.823 0.040 0.000 0.724 97 V HN 0.414 nan 8.190 nan 0.000 0.471 98 K N -0.183 120.206 120.400 -0.019 0.000 2.262 98 K HA 0.126 4.471 4.320 0.041 0.000 0.200 98 K C 1.695 178.240 176.600 -0.092 0.000 1.058 98 K CA 0.556 56.817 56.287 -0.043 0.000 0.974 98 K CB 0.242 32.716 32.500 -0.043 0.000 0.910 98 K HN 0.409 nan 8.250 nan 0.000 0.484 99 E N -0.221 119.876 120.200 -0.171 0.000 2.460 99 E HA 0.044 4.418 4.350 0.041 0.000 0.200 99 E C 0.026 176.275 176.600 -0.586 0.000 1.011 99 E CA 0.275 56.454 56.400 -0.367 0.000 0.912 99 E CB 0.573 29.988 29.700 -0.474 0.000 0.953 99 E HN 0.245 nan 8.360 nan 0.000 0.494 100 H N -0.440 118.626 119.070 -0.007 0.000 2.674 100 H HA 0.227 4.808 4.556 0.041 0.000 0.235 100 H C 0.477 175.809 175.328 0.008 0.000 1.330 100 H CA -0.032 56.016 56.048 -0.000 0.000 1.052 100 H CB 0.553 30.311 29.762 -0.008 0.000 1.954 100 H HN 0.093 nan 8.280 nan 0.000 0.566 101 M N -0.135 119.503 119.600 0.063 0.000 2.567 101 M HA 0.066 4.571 4.480 0.041 0.000 0.261 101 M C 1.100 177.431 176.300 0.052 0.000 1.180 101 M CA 0.937 56.269 55.300 0.053 0.000 1.143 101 M CB 0.584 33.200 32.600 0.026 0.000 1.319 101 M HN 0.030 nan 8.290 nan 0.000 0.490 102 D N 0.663 121.089 120.400 0.043 0.000 2.110 102 D HA -0.114 4.551 4.640 0.041 0.000 0.202 102 D C 0.841 177.178 176.300 0.062 0.000 0.975 102 D CA 1.386 55.411 54.000 0.042 0.000 0.839 102 D CB -0.501 40.313 40.800 0.024 0.000 0.996 102 D HN 0.474 nan 8.370 nan 0.000 0.464 103 D N 0.273 120.725 120.400 0.088 0.000 2.371 103 D HA 0.022 4.687 4.640 0.041 0.000 0.234 103 D C 1.515 177.870 176.300 0.092 0.000 1.049 103 D CA 0.797 54.853 54.000 0.094 0.000 0.907 103 D CB -0.224 40.651 40.800 0.125 0.000 0.891 103 D HN 0.299 nan 8.370 nan 0.000 0.531 104 G N 1.258 110.113 108.800 0.091 0.000 2.175 104 G HA2 -0.379 3.606 3.960 0.041 0.000 0.265 104 G HA3 -0.379 3.606 3.960 0.041 0.000 0.265 104 G C 1.062 176.011 174.900 0.082 0.000 0.979 104 G CA 0.489 45.647 45.100 0.096 0.000 0.663 104 G HN 0.465 nan 8.290 nan 0.000 0.533 105 I N 0.148 120.763 120.570 0.076 0.000 2.252 105 I HA -0.173 4.022 4.170 0.041 0.000 0.245 105 I C 2.581 178.717 176.117 0.033 0.000 1.102 105 I CA 1.746 63.070 61.300 0.040 0.000 1.385 105 I CB -0.347 37.648 38.000 -0.009 0.000 1.064 105 I HN 0.340 nan 8.210 nan 0.000 0.414 106 N N 1.150 119.888 118.700 0.063 0.000 2.043 106 N HA -0.295 4.470 4.740 0.041 0.000 0.193 106 N C 1.848 177.374 175.510 0.026 0.000 1.037 106 N CA 1.964 55.054 53.050 0.068 0.000 0.851 106 N CB -0.132 38.403 38.487 0.080 0.000 1.027 106 N HN 0.347 nan 8.380 nan 0.000 0.422 107 E N -0.650 119.540 120.200 -0.017 0.000 2.077 107 E HA -0.171 4.204 4.350 0.041 0.000 0.193 107 E C 1.817 178.194 176.600 -0.372 0.000 0.989 107 E CA 1.124 57.456 56.400 -0.114 0.000 0.800 107 E CB -0.270 29.409 29.700 -0.035 0.000 0.746 107 E HN 0.483 nan 8.360 nan 0.000 0.452 108 A N 1.629 124.231 122.820 -0.364 0.000 1.858 108 A HA -0.182 4.163 4.320 0.041 0.000 0.216 108 A C 2.291 179.685 177.584 -0.317 0.000 1.190 108 A CA 1.431 53.117 52.037 -0.586 0.000 0.617 108 A CB -0.762 18.191 19.000 -0.079 0.000 0.827 108 A HN 0.513 nan 8.150 nan 0.000 0.443 109 I N -0.991 119.528 120.570 -0.084 0.000 2.226 109 I HA -0.260 3.934 4.170 0.041 0.000 0.245 109 I C 2.616 178.770 176.117 0.062 0.000 1.100 109 I CA 1.439 62.766 61.300 0.046 0.000 1.374 109 I CB -0.166 37.924 38.000 0.151 0.000 1.057 109 I HN 0.301 nan 8.210 nan 0.000 0.413 110 R N 0.031 120.555 120.500 0.039 0.000 2.092 110 R HA -0.103 4.262 4.340 0.041 0.000 0.231 110 R C 2.413 178.698 176.300 -0.025 0.000 1.119 110 R CA 1.660 57.766 56.100 0.010 0.000 0.970 110 R CB -0.321 29.985 30.300 0.010 0.000 0.864 110 R HN 0.329 nan 8.270 nan 0.000 0.440 111 S N 1.109 116.726 115.700 -0.139 0.000 2.383 111 S HA -0.056 4.439 4.470 0.041 0.000 0.227 111 S C 1.930 176.560 174.600 0.051 0.000 1.026 111 S CA 0.956 59.103 58.200 -0.090 0.000 0.981 111 S CB -0.109 62.895 63.200 -0.328 0.000 0.818 111 S HN 0.192 nan 8.310 nan 0.000 0.472 112 L N 0.808 122.036 121.223 0.008 0.000 2.093 112 L HA -0.035 4.330 4.340 0.041 0.000 0.208 112 L C 2.134 179.057 176.870 0.089 0.000 1.085 112 L CA 1.045 55.932 54.840 0.080 0.000 0.755 112 L CB -0.458 41.643 42.059 0.070 0.000 0.904 112 L HN 0.297 nan 8.230 nan 0.000 0.435 113 I N -1.559 119.056 120.570 0.075 0.000 2.252 113 I HA -0.318 3.877 4.170 0.041 0.000 0.245 113 I C 2.490 178.652 176.117 0.075 0.000 1.102 113 I CA 1.229 62.563 61.300 0.056 0.000 1.385 113 I CB -0.273 37.733 38.000 0.009 0.000 1.064 113 I HN 0.197 nan 8.210 nan 0.000 0.414 114 Y N 1.750 122.052 120.300 0.003 0.000 2.274 114 Y HA -0.212 4.363 4.550 0.041 0.000 0.290 114 Y C 2.449 178.451 175.900 0.170 0.000 1.145 114 Y CA 1.294 59.421 58.100 0.044 0.000 1.203 114 Y CB -0.188 38.266 38.460 -0.010 0.000 0.984 114 Y HN 0.112 nan 8.280 nan 0.000 0.533 115 A N 0.044 122.981 122.820 0.194 0.000 2.119 115 A HA -0.077 4.268 4.320 0.041 0.000 0.217 115 A C 2.175 179.843 177.584 0.140 0.000 1.153 115 A CA 1.211 53.380 52.037 0.220 0.000 0.692 115 A CB -1.058 18.061 19.000 0.198 0.000 0.799 115 A HN 0.588 nan 8.150 nan 0.000 0.458 116 I N -0.717 119.877 120.570 0.040 0.000 2.113 116 I HA -0.324 3.870 4.170 0.041 0.000 0.242 116 I C 2.416 178.483 176.117 -0.084 0.000 1.064 116 I CA 1.733 63.027 61.300 -0.009 0.000 1.320 116 I CB -0.376 37.606 38.000 -0.031 0.000 1.028 116 I HN 0.440 nan 8.210 nan 0.000 0.406 117 L N 0.296 121.373 121.223 -0.244 0.000 2.127 117 L HA -0.179 4.186 4.340 0.041 0.000 0.211 117 L C 1.839 178.391 176.870 -0.531 0.000 1.089 117 L CA 1.947 56.499 54.840 -0.479 0.000 0.757 117 L CB -0.518 41.050 42.059 -0.819 0.000 0.899 117 L HN 0.094 nan 8.230 nan 0.000 0.434 118 F N -1.861 118.051 119.950 -0.063 0.000 2.749 118 F HA 0.231 4.783 4.527 0.041 0.000 0.300 118 F C 0.944 176.821 175.800 0.129 0.000 1.103 118 F CA -0.063 57.952 58.000 0.026 0.000 1.342 118 F CB 0.019 39.039 39.000 0.034 0.000 1.098 118 F HN -0.249 nan 8.300 nan 0.000 0.586 119 V N 0.981 121.028 119.914 0.221 0.000 2.454 119 V HA 0.080 4.225 4.120 0.041 0.000 0.255 119 V C 0.150 176.315 176.094 0.119 0.000 1.009 119 V CA -0.548 61.884 62.300 0.221 0.000 1.149 119 V CB -0.068 31.861 31.823 0.176 0.000 1.418 119 V HN 0.173 nan 8.190 nan 0.000 0.567 120 D N 1.061 121.508 120.400 0.078 0.000 2.350 120 D HA -0.231 4.434 4.640 0.041 0.000 0.216 120 D C 1.634 177.967 176.300 0.055 0.000 0.968 120 D CA 1.028 55.050 54.000 0.037 0.000 0.894 120 D CB 0.118 40.920 40.800 0.004 0.000 0.909 120 D HN 0.645 nan 8.370 nan 0.000 0.520 121 E N 0.877 121.133 120.200 0.093 0.000 2.478 121 E HA -0.073 4.302 4.350 0.041 0.000 0.198 121 E C 0.080 176.736 176.600 0.093 0.000 1.046 121 E CA 0.294 56.754 56.400 0.100 0.000 0.870 121 E CB 0.074 29.858 29.700 0.140 0.000 0.818 121 E HN 0.210 nan 8.360 nan 0.000 0.527 122 V N 2.894 122.857 119.914 0.081 0.000 2.315 122 V HA 0.120 4.265 4.120 0.041 0.000 0.265 122 V C 0.682 176.801 176.094 0.041 0.000 1.019 122 V CA -0.636 61.701 62.300 0.062 0.000 0.824 122 V CB 1.310 33.176 31.823 0.071 0.000 1.072 122 V HN -0.041 nan 8.190 nan 0.000 0.448 123 K N 1.469 121.884 120.400 0.025 0.000 2.209 123 K HA -0.132 4.213 4.320 0.041 0.000 0.204 123 K C 1.693 178.300 176.600 0.010 0.000 1.048 123 K CA 0.979 57.273 56.287 0.012 0.000 0.940 123 K CB 0.229 32.730 32.500 0.002 0.000 0.729 123 K HN 0.554 nan 8.250 nan 0.000 0.451 124 E N 0.948 121.155 120.200 0.011 0.000 2.209 124 E HA -0.114 4.260 4.350 0.041 0.000 0.196 124 E C 1.878 178.489 176.600 0.019 0.000 0.993 124 E CA 0.497 56.902 56.400 0.009 0.000 0.819 124 E CB -0.373 29.330 29.700 0.005 0.000 0.745 124 E HN 0.235 nan 8.360 nan 0.000 0.477 125 L N 0.657 121.897 121.223 0.028 0.000 2.127 125 L HA -0.218 4.147 4.340 0.041 0.000 0.211 125 L C 2.314 179.205 176.870 0.034 0.000 1.089 125 L CA 1.469 56.332 54.840 0.038 0.000 0.757 125 L CB -0.677 41.410 42.059 0.047 0.000 0.899 125 L HN 0.237 nan 8.230 nan 0.000 0.434 126 S N -0.918 114.795 115.700 0.022 0.000 2.419 126 S HA -0.243 4.252 4.470 0.041 0.000 0.233 126 S C 1.812 176.430 174.600 0.030 0.000 1.016 126 S CA 0.959 59.170 58.200 0.019 0.000 0.974 126 S CB -0.306 62.898 63.200 0.006 0.000 0.786 126 S HN 0.510 nan 8.310 nan 0.000 0.492 127 Q N 0.665 120.481 119.800 0.026 0.000 2.167 127 Q HA 0.106 4.471 4.340 0.041 0.000 0.202 127 Q C 2.194 178.225 176.000 0.052 0.000 0.970 127 Q CA 1.299 57.118 55.803 0.028 0.000 0.855 127 Q CB -0.418 28.325 28.738 0.008 0.000 0.911 127 Q HN 0.562 nan 8.270 nan 0.000 0.438 128 L N 0.709 121.967 121.223 0.058 0.000 2.046 128 L HA -0.223 4.141 4.340 0.041 0.000 0.208 128 L C 2.552 179.499 176.870 0.127 0.000 1.077 128 L CA 1.271 56.163 54.840 0.087 0.000 0.747 128 L CB -0.383 41.724 42.059 0.081 0.000 0.896 128 L HN 0.187 nan 8.230 nan 0.000 0.432 129 K N 0.097 120.557 120.400 0.101 0.000 2.026 129 K HA -0.212 4.133 4.320 0.041 0.000 0.208 129 K C 1.688 178.372 176.600 0.140 0.000 1.048 129 K CA 1.864 58.216 56.287 0.108 0.000 0.929 129 K CB -0.028 32.507 32.500 0.059 0.000 0.713 129 K HN 0.240 nan 8.250 nan 0.000 0.439 130 D N 0.995 121.464 120.400 0.115 0.000 2.117 130 D HA -0.173 4.492 4.640 0.041 0.000 0.197 130 D C 2.072 178.492 176.300 0.200 0.000 0.987 130 D CA 1.081 55.159 54.000 0.130 0.000 0.829 130 D CB -0.189 40.656 40.800 0.076 0.000 0.961 130 D HN 0.255 nan 8.370 nan 0.000 0.460 131 L N 0.125 121.473 121.223 0.208 0.000 2.046 131 L HA -0.152 4.213 4.340 0.041 0.000 0.208 131 L C 2.451 179.574 176.870 0.422 0.000 1.077 131 L CA 0.768 55.807 54.840 0.332 0.000 0.747 131 L CB -0.264 41.958 42.059 0.272 0.000 0.896 131 L HN 0.035 nan 8.230 nan 0.000 0.432 132 M N -0.773 119.028 119.600 0.335 0.000 2.254 132 M HA -0.057 4.448 4.480 0.041 0.000 0.265 132 M C 2.502 178.979 176.300 0.296 0.000 1.066 132 M CA 1.484 56.975 55.300 0.320 0.000 1.123 132 M CB -1.335 31.511 32.600 0.410 0.000 1.388 132 M HN 0.244 nan 8.290 nan 0.000 0.425 133 A N -0.567 122.427 122.820 0.289 0.000 2.015 133 A HA -0.190 4.155 4.320 0.041 0.000 0.219 133 A C 2.106 179.824 177.584 0.223 0.000 1.163 133 A CA 1.066 53.250 52.037 0.244 0.000 0.646 133 A CB -0.946 18.176 19.000 0.203 0.000 0.806 133 A HN 0.747 nan 8.150 nan 0.000 0.448 134 W N 0.638 121.983 121.300 0.075 0.000 2.481 134 W HA -0.039 4.646 4.660 0.041 0.000 0.293 134 W C 1.838 178.332 176.519 -0.042 0.000 1.201 134 W CA 1.606 58.970 57.345 0.031 0.000 1.328 134 W CB -0.097 29.398 29.460 0.058 0.000 1.112 134 W HN 0.300 nan 8.180 nan 0.000 0.546 135 K N 0.656 121.056 120.400 -0.000 0.000 2.057 135 K HA -0.106 4.239 4.320 0.041 0.000 0.206 135 K C 1.744 178.167 176.600 -0.296 0.000 1.050 135 K CA 2.057 58.165 56.287 -0.298 0.000 0.935 135 K CB -0.604 31.654 32.500 -0.404 0.000 0.715 135 K HN 0.203 nan 8.250 nan 0.000 0.439 136 I N -0.855 119.607 120.570 -0.180 0.000 5.440 136 I HA 0.127 4.322 4.170 0.041 0.000 0.231 136 I C -0.212 175.841 176.117 -0.106 0.000 0.932 136 I CA -0.294 60.896 61.300 -0.184 0.000 1.720 136 I CB -0.019 37.814 38.000 -0.278 0.000 1.458 136 I HN 0.212 nan 8.210 nan 0.000 0.463 137 N N -1.875 116.840 118.700 0.025 0.000 3.185 137 N HA 0.138 4.903 4.740 0.041 0.000 0.238 137 N C -0.287 175.304 175.510 0.135 0.000 1.451 137 N CA -0.687 52.389 53.050 0.043 0.000 0.888 137 N CB 1.343 39.832 38.487 0.003 0.000 1.413 137 N HN -0.085 nan 8.380 nan 0.000 0.511 138 V N 0.340 120.311 119.914 0.094 0.000 2.490 138 V HA -0.177 3.968 4.120 0.041 0.000 0.250 138 V C 1.981 178.127 176.094 0.087 0.000 1.061 138 V CA 1.994 64.350 62.300 0.094 0.000 1.064 138 V CB -0.898 30.965 31.823 0.067 0.000 0.670 138 V HN 0.713 nan 8.190 nan 0.000 0.461 139 E N -0.559 119.693 120.200 0.087 0.000 2.160 139 E HA -0.244 4.130 4.350 0.041 0.000 0.195 139 E C 1.993 178.660 176.600 0.111 0.000 0.991 139 E CA 1.527 57.975 56.400 0.079 0.000 0.810 139 E CB -0.216 29.526 29.700 0.070 0.000 0.742 139 E HN 0.665 nan 8.360 nan 0.000 0.466 140 F N 1.471 121.433 119.950 0.020 0.000 2.075 140 F HA -0.218 4.334 4.527 0.042 0.000 0.297 140 F C 2.253 178.081 175.800 0.046 0.000 1.113 140 F CA 1.628 59.645 58.000 0.028 0.000 1.218 140 F CB -0.698 38.314 39.000 0.020 0.000 0.984 140 F HN -0.085 nan 8.300 nan 0.000 0.472 141 V N -0.344 119.431 119.914 -0.231 0.000 2.407 141 V HA -0.232 3.913 4.120 0.041 0.000 0.248 141 V C 2.064 178.054 176.094 -0.175 0.000 1.055 141 V CA 2.260 64.370 62.300 -0.316 0.000 1.049 141 V CB -1.206 30.582 31.823 -0.058 0.000 0.662 141 V HN 0.390 nan 8.190 nan 0.000 0.455 142 N N 1.896 120.554 118.700 -0.070 0.000 2.270 142 N HA -0.019 4.746 4.740 0.041 0.000 0.181 142 N C 1.917 177.414 175.510 -0.022 0.000 1.016 142 N CA 1.710 54.745 53.050 -0.025 0.000 0.870 142 N CB -0.741 37.749 38.487 0.005 0.000 0.979 142 N HN 0.642 nan 8.380 nan 0.000 0.431 143 G N 0.738 109.508 108.800 -0.050 0.000 2.422 143 G HA2 -0.159 3.826 3.960 0.041 0.000 0.218 143 G HA3 -0.159 3.826 3.960 0.041 0.000 0.218 143 G C 1.705 176.593 174.900 -0.020 0.000 1.146 143 G CA 0.668 45.754 45.100 -0.024 0.000 0.769 143 G HN 0.173 nan 8.290 nan 0.000 0.547 144 V N 1.021 120.866 119.914 -0.115 0.000 2.244 144 V HA -0.099 4.046 4.120 0.041 0.000 0.244 144 V C 2.766 178.964 176.094 0.172 0.000 1.042 144 V CA 1.583 63.857 62.300 -0.043 0.000 1.006 144 V CB -0.397 31.300 31.823 -0.211 0.000 0.641 144 V HN 0.369 nan 8.190 nan 0.000 0.446 145 I N 0.272 120.910 120.570 0.114 0.000 2.202 145 I HA -0.172 4.022 4.170 0.041 0.000 0.242 145 I C 2.585 178.875 176.117 0.288 0.000 1.091 145 I CA 1.541 62.947 61.300 0.178 0.000 1.368 145 I CB -0.525 37.498 38.000 0.039 0.000 1.058 145 I HN 0.277 nan 8.210 nan 0.000 0.410 146 A N -0.027 122.896 122.820 0.171 0.000 1.874 146 A HA -0.118 4.227 4.320 0.041 0.000 0.214 146 A C 1.763 179.378 177.584 0.051 0.000 1.189 146 A CA 1.438 53.547 52.037 0.121 0.000 0.615 146 A CB -0.243 18.784 19.000 0.046 0.000 0.830 146 A HN 0.314 nan 8.150 nan 0.000 0.443 147 D N -1.249 119.181 120.400 0.051 0.000 2.369 147 D HA 0.126 4.791 4.640 0.041 0.000 0.211 147 D C -0.486 175.812 176.300 -0.003 0.000 1.077 147 D CA 0.125 54.088 54.000 -0.063 0.000 0.842 147 D CB -0.371 40.414 40.800 -0.025 0.000 0.947 147 D HN 0.711 nan 8.370 nan 0.000 0.509 148 H N 0.042 119.141 119.070 0.049 0.000 2.776 148 H HA -0.166 4.415 4.556 0.042 0.000 0.300 148 H C 0.121 175.408 175.328 -0.068 0.000 1.161 148 H CA -0.372 55.661 56.048 -0.025 0.000 1.147 148 H CB -1.943 27.773 29.762 -0.077 0.000 1.366 148 H HN 0.273 nan 8.280 nan 0.000 0.397 149 I N 1.957 122.570 120.570 0.071 0.000 2.662 149 I HA -0.138 4.057 4.170 0.041 0.000 0.285 149 I C 0.729 176.856 176.117 0.016 0.000 1.161 149 I CA 0.678 61.998 61.300 0.032 0.000 1.415 149 I CB 0.306 38.327 38.000 0.035 0.000 1.385 149 I HN 0.355 nan 8.210 nan 0.000 0.552 150 D N 3.195 123.600 120.400 0.008 0.000 3.059 150 D HA -0.141 4.524 4.640 0.041 0.000 0.220 150 D C -0.354 175.923 176.300 -0.038 0.000 1.169 150 D CA 0.644 54.644 54.000 0.000 0.000 0.902 150 D CB -1.132 39.687 40.800 0.032 0.000 1.116 150 D HN 0.172 nan 8.370 nan 0.000 0.417 151 V N 0.754 120.615 119.914 -0.088 0.000 2.461 151 V HA 0.276 4.421 4.120 0.041 0.000 0.275 151 V C -1.643 174.361 176.094 -0.150 0.000 1.047 151 V CA -1.255 60.940 62.300 -0.176 0.000 0.955 151 V CB 1.132 32.711 31.823 -0.406 0.000 0.988 151 V HN -0.072 nan 8.190 nan 0.000 0.471 152 P HA 0.012 nan 4.420 nan 0.000 0.264 152 P C 0.721 177.974 177.300 -0.078 0.000 1.183 152 P CA 0.130 63.203 63.100 -0.045 0.000 0.763 152 P CB 0.668 32.386 31.700 0.030 0.000 0.807 153 E N 4.231 124.399 120.200 -0.052 0.000 2.118 153 E HA -0.249 4.126 4.350 0.041 0.000 0.195 153 E C 1.610 178.179 176.600 -0.051 0.000 0.992 153 E CA 1.898 58.265 56.400 -0.055 0.000 0.804 153 E CB -0.281 29.403 29.700 -0.026 0.000 0.741 153 E HN 0.515 nan 8.360 nan 0.000 0.458 154 K N -0.109 120.274 120.400 -0.028 0.000 2.097 154 K HA -0.116 4.229 4.320 0.041 0.000 0.206 154 K C 1.924 178.506 176.600 -0.031 0.000 1.049 154 K CA 1.482 57.756 56.287 -0.021 0.000 0.933 154 K CB -0.290 32.208 32.500 -0.004 0.000 0.717 154 K HN 0.065 nan 8.250 nan 0.000 0.442 155 I N 1.879 122.432 120.570 -0.028 0.000 2.226 155 I HA -0.215 3.980 4.170 0.041 0.000 0.245 155 I C 2.451 178.512 176.117 -0.092 0.000 1.100 155 I CA 1.054 62.340 61.300 -0.024 0.000 1.374 155 I CB -0.815 37.189 38.000 0.007 0.000 1.057 155 I HN 0.193 nan 8.210 nan 0.000 0.413 156 I N 1.168 121.633 120.570 -0.175 0.000 2.163 156 I HA -0.294 3.901 4.170 0.041 0.000 0.243 156 I C 2.397 178.445 176.117 -0.115 0.000 1.085 156 I CA 1.567 62.747 61.300 -0.200 0.000 1.347 156 I CB -1.169 36.712 38.000 -0.199 0.000 1.044 156 I HN 0.285 nan 8.210 nan 0.000 0.408 157 K N 0.793 121.149 120.400 -0.075 0.000 2.148 157 K HA -0.135 4.210 4.320 0.041 0.000 0.204 157 K C 1.932 178.505 176.600 -0.046 0.000 1.050 157 K CA 1.059 57.320 56.287 -0.043 0.000 0.942 157 K CB -0.092 32.393 32.500 -0.024 0.000 0.724 157 K HN 0.331 nan 8.250 nan 0.000 0.446 158 K N -0.112 120.250 120.400 -0.063 0.000 2.418 158 K HA 0.023 4.368 4.320 0.041 0.000 0.195 158 K C 1.784 178.331 176.600 -0.088 0.000 1.035 158 K CA 0.405 56.654 56.287 -0.063 0.000 1.003 158 K CB 0.178 32.643 32.500 -0.059 0.000 0.793 158 K HN 0.152 nan 8.250 nan 0.000 0.494 159 C N 0.861 120.042 119.300 -0.197 0.000 2.568 159 C HA 0.017 4.502 4.460 0.041 0.000 0.284 159 C C 1.332 176.112 174.990 -0.350 0.000 1.338 159 C CA -0.167 58.565 59.018 -0.477 0.000 1.724 159 C CB -0.242 26.780 27.740 -1.196 0.000 2.131 159 C HN 0.424 nan 8.230 nan 0.000 0.513 160 S N 2.501 118.058 115.700 -0.238 0.000 2.546 160 S HA 0.200 4.695 4.470 0.041 0.000 0.290 160 S C -2.679 171.988 174.600 0.112 0.000 1.290 160 S CA -0.571 57.628 58.200 -0.002 0.000 1.069 160 S CB -0.367 62.848 63.200 0.025 0.000 0.846 160 S HN 0.290 nan 8.310 nan 0.000 0.495 161 P HA 0.264 nan 4.420 nan 0.000 0.268 161 P C -0.484 176.852 177.300 0.060 0.000 1.205 161 P CA -0.079 63.070 63.100 0.082 0.000 0.771 161 P CB 0.765 32.484 31.700 0.031 0.000 0.858 162 S N 0.634 116.362 115.700 0.046 0.000 2.596 162 S HA 0.573 5.068 4.470 0.041 0.000 0.270 162 S C -1.031 173.585 174.600 0.027 0.000 1.155 162 S CA -0.837 57.389 58.200 0.044 0.000 0.827 162 S CB 0.892 64.129 63.200 0.061 0.000 1.130 162 S HN 0.063 nan 8.310 nan 0.000 0.467 163 V N 3.117 123.047 119.914 0.027 0.000 2.370 163 V HA 0.549 4.694 4.120 0.041 0.000 0.279 163 V C -1.774 174.336 176.094 0.027 0.000 1.029 163 V CA -1.298 61.018 62.300 0.028 0.000 0.870 163 V CB 0.876 32.718 31.823 0.033 0.000 0.984 163 V HN 0.927 nan 8.190 nan 0.000 0.451 164 P HA 0.309 nan 4.420 nan 0.000 0.274 164 P C -0.675 176.630 177.300 0.009 0.000 1.237 164 P CA -0.677 62.421 63.100 -0.002 0.000 0.793 164 P CB 0.884 32.553 31.700 -0.052 0.000 0.977 165 K N 1.443 121.848 120.400 0.008 0.000 2.382 165 K HA 0.000 4.345 4.320 0.041 0.000 0.275 165 K C 1.268 177.878 176.600 0.017 0.000 1.009 165 K CA 0.082 56.381 56.287 0.019 0.000 0.970 165 K CB 0.721 33.233 32.500 0.021 0.000 0.934 165 K HN 0.604 nan 8.250 nan 0.000 0.479 166 E N 1.928 122.150 120.200 0.037 0.000 2.160 166 E HA -0.238 4.137 4.350 0.041 0.000 0.195 166 E C 0.532 177.146 176.600 0.024 0.000 0.991 166 E CA 1.471 57.899 56.400 0.047 0.000 0.810 166 E CB 0.340 30.083 29.700 0.071 0.000 0.742 166 E HN 0.448 nan 8.360 nan 0.000 0.466 167 E N 0.340 120.556 120.200 0.027 0.000 2.110 167 E HA -0.173 4.202 4.350 0.041 0.000 0.193 167 E C 1.796 178.419 176.600 0.038 0.000 0.988 167 E CA 0.684 57.102 56.400 0.030 0.000 0.804 167 E CB -0.205 29.513 29.700 0.030 0.000 0.745 167 E HN 0.232 nan 8.360 nan 0.000 0.458 168 L N -0.227 121.016 121.223 0.033 0.000 2.179 168 L HA -0.048 4.317 4.340 0.041 0.000 0.208 168 L C 1.892 178.797 176.870 0.057 0.000 1.096 168 L CA 1.063 55.942 54.840 0.064 0.000 0.779 168 L CB -0.132 41.945 42.059 0.030 0.000 0.922 168 L HN -0.009 nan 8.230 nan 0.000 0.443 169 V N -0.142 119.748 119.914 -0.041 0.000 2.358 169 V HA -0.253 3.892 4.120 0.041 0.000 0.246 169 V C 2.186 178.267 176.094 -0.021 0.000 1.047 169 V CA 1.901 64.130 62.300 -0.119 0.000 1.035 169 V CB -0.763 30.883 31.823 -0.295 0.000 0.658 169 V HN 0.432 nan 8.190 nan 0.000 0.452 170 D N -0.082 120.319 120.400 0.003 0.000 2.144 170 D HA -0.131 4.534 4.640 0.041 0.000 0.200 170 D C 1.987 178.321 176.300 0.056 0.000 0.978 170 D CA 1.036 55.050 54.000 0.024 0.000 0.833 170 D CB -0.209 40.605 40.800 0.024 0.000 0.961 170 D HN 0.366 nan 8.370 nan 0.000 0.470 171 L N -0.052 121.223 121.223 0.085 0.000 2.017 171 L HA -0.189 4.176 4.340 0.041 0.000 0.208 171 L C 2.127 179.052 176.870 0.092 0.000 1.073 171 L CA 1.589 56.479 54.840 0.084 0.000 0.745 171 L CB -0.803 41.317 42.059 0.101 0.000 0.894 171 L HN -0.053 nan 8.230 nan 0.000 0.432 172 Y N -0.391 119.898 120.300 -0.018 0.000 2.181 172 Y HA -0.226 4.348 4.550 0.041 0.000 0.288 172 Y C 2.426 178.323 175.900 -0.004 0.000 1.146 172 Y CA 1.946 60.040 58.100 -0.011 0.000 1.164 172 Y CB -0.449 37.999 38.460 -0.020 0.000 0.982 172 Y HN 0.154 nan 8.280 nan 0.000 0.515 173 L N -0.356 120.948 121.223 0.136 0.000 2.046 173 L HA -0.277 4.088 4.340 0.041 0.000 0.208 173 L C 2.274 179.173 176.870 0.047 0.000 1.077 173 L CA 1.617 56.499 54.840 0.071 0.000 0.747 173 L CB -0.459 41.619 42.059 0.031 0.000 0.896 173 L HN 0.144 nan 8.230 nan 0.000 0.432 174 K N -0.215 120.205 120.400 0.034 0.000 2.097 174 K HA -0.154 4.191 4.320 0.041 0.000 0.205 174 K C 1.966 178.567 176.600 0.002 0.000 1.050 174 K CA 1.256 57.555 56.287 0.020 0.000 0.938 174 K CB -0.062 32.450 32.500 0.019 0.000 0.718 174 K HN 0.394 nan 8.250 nan 0.000 0.442 175 E N 0.662 120.845 120.200 -0.029 0.000 2.107 175 E HA -0.111 4.264 4.350 0.041 0.000 0.191 175 E C 2.023 178.594 176.600 -0.047 0.000 0.982 175 E CA 0.778 57.135 56.400 -0.072 0.000 0.809 175 E CB -0.037 29.568 29.700 -0.160 0.000 0.756 175 E HN 0.288 nan 8.360 nan 0.000 0.459 176 I N 1.316 121.893 120.570 0.010 0.000 2.315 176 I HA -0.207 3.988 4.170 0.041 0.000 0.248 176 I C 2.534 178.736 176.117 0.141 0.000 1.117 176 I CA 0.714 62.081 61.300 0.112 0.000 1.404 176 I CB -0.195 37.908 38.000 0.172 0.000 1.071 176 I HN 0.049 nan 8.210 nan 0.000 0.419 177 A N 0.660 123.531 122.820 0.085 0.000 1.933 177 A HA -0.256 4.089 4.320 0.041 0.000 0.218 177 A C 2.372 179.986 177.584 0.050 0.000 1.175 177 A CA 1.838 53.924 52.037 0.080 0.000 0.628 177 A CB -0.446 18.585 19.000 0.052 0.000 0.814 177 A HN 0.355 nan 8.150 nan 0.000 0.444 178 K N -0.952 119.452 120.400 0.006 0.000 2.031 178 K HA -0.106 4.239 4.320 0.041 0.000 0.205 178 K C 2.041 178.593 176.600 -0.080 0.000 1.049 178 K CA 1.736 58.008 56.287 -0.025 0.000 0.939 178 K CB -0.359 32.118 32.500 -0.039 0.000 0.717 178 K HN 0.391 nan 8.250 nan 0.000 0.438 179 T N 0.112 114.573 114.554 -0.155 0.000 2.684 179 T HA -0.168 4.206 4.350 0.041 0.000 0.267 179 T C 0.892 175.303 174.700 -0.482 0.000 1.036 179 T CA 1.547 63.427 62.100 -0.367 0.000 1.148 179 T CB -0.259 68.273 68.868 -0.559 0.000 0.863 179 T HN 0.283 nan 8.240 nan 0.000 0.436 180 Y N 1.148 121.446 120.300 -0.004 0.000 2.571 180 Y HA 0.228 4.784 4.550 0.009 0.000 0.275 180 Y C 0.513 176.416 175.900 0.005 0.000 1.179 180 Y CA -1.113 56.988 58.100 0.001 0.000 1.242 180 Y CB -0.356 38.105 38.460 0.002 0.000 1.126 180 Y HN 0.129 nan 8.280 nan 0.000 0.524 181 D N -0.150 120.296 120.400 0.076 0.000 2.701 181 D HA -0.166 4.498 4.640 0.041 0.000 0.235 181 D C -0.309 176.039 176.300 0.081 0.000 1.155 181 D CA 0.454 54.492 54.000 0.062 0.000 0.649 181 D CB -1.186 39.642 40.800 0.047 0.000 1.050 181 D HN 0.045 nan 8.370 nan 0.000 0.425 182 V N 0.655 120.626 119.914 0.095 0.000 2.599 182 V HA 0.047 4.192 4.120 0.041 0.000 0.300 182 V C -1.351 174.783 176.094 0.067 0.000 1.034 182 V CA -0.684 61.662 62.300 0.077 0.000 1.115 182 V CB 0.366 32.231 31.823 0.070 0.000 0.934 182 V HN 0.029 nan 8.190 nan 0.000 0.485 183 P HA -0.028 nan 4.420 nan 0.000 0.266 183 P C 0.389 177.744 177.300 0.091 0.000 1.193 183 P CA 0.098 63.245 63.100 0.079 0.000 0.770 183 P CB 0.326 32.063 31.700 0.061 0.000 0.836 184 Y N 3.271 123.579 120.300 0.014 0.000 2.069 184 Y HA -0.350 4.220 4.550 0.033 0.000 0.278 184 Y C 2.401 178.308 175.900 0.012 0.000 1.175 184 Y CA 2.747 60.854 58.100 0.012 0.000 1.134 184 Y CB -1.006 37.460 38.460 0.009 0.000 0.965 184 Y HN 0.436 nan 8.280 nan 0.000 0.498 185 S N -0.037 115.645 115.700 -0.031 0.000 2.374 185 S HA -0.234 4.261 4.470 0.041 0.000 0.227 185 S C 1.930 176.441 174.600 -0.148 0.000 1.037 185 S CA 1.462 59.590 58.200 -0.121 0.000 1.024 185 S CB -0.475 62.742 63.200 0.027 0.000 0.861 185 S HN 0.388 nan 8.310 nan 0.000 0.456 186 K N 0.986 121.338 120.400 -0.079 0.000 2.097 186 K HA 0.124 4.469 4.320 0.041 0.000 0.206 186 K C 2.097 178.645 176.600 -0.088 0.000 1.049 186 K CA 0.855 57.106 56.287 -0.061 0.000 0.933 186 K CB -0.941 31.546 32.500 -0.022 0.000 0.717 186 K HN 0.417 nan 8.250 nan 0.000 0.442 187 L N 1.692 122.843 121.223 -0.121 0.000 2.131 187 L HA -0.055 4.310 4.340 0.041 0.000 0.206 187 L C 2.075 178.845 176.870 -0.166 0.000 1.087 187 L CA 1.606 56.378 54.840 -0.113 0.000 0.767 187 L CB -0.276 41.732 42.059 -0.084 0.000 0.917 187 L HN 0.038 nan 8.230 nan 0.000 0.441 188 E N 0.147 120.160 120.200 -0.313 0.000 2.118 188 E HA -0.204 4.171 4.350 0.041 0.000 0.195 188 E C 1.871 178.377 176.600 -0.156 0.000 0.992 188 E CA 1.057 57.278 56.400 -0.298 0.000 0.804 188 E CB -0.378 29.025 29.700 -0.496 0.000 0.741 188 E HN 0.592 nan 8.360 nan 0.000 0.458 189 N N 0.529 119.150 118.700 -0.131 0.000 2.223 189 N HA -0.118 4.647 4.740 0.041 0.000 0.185 189 N C 1.874 177.351 175.510 -0.055 0.000 1.016 189 N CA 1.437 54.441 53.050 -0.078 0.000 0.863 189 N CB -0.303 38.147 38.487 -0.063 0.000 0.983 189 N HN 0.172 nan 8.380 nan 0.000 0.429 190 S N 0.129 115.798 115.700 -0.052 0.000 2.470 190 S HA 0.092 4.587 4.470 0.041 0.000 0.225 190 S C 1.196 175.793 174.600 -0.005 0.000 1.006 190 S CA -0.070 58.115 58.200 -0.025 0.000 0.934 190 S CB -0.222 62.966 63.200 -0.020 0.000 0.778 190 S HN 0.095 nan 8.310 nan 0.000 0.517 191 L N 0.000 121.210 121.223 -0.022 0.000 2.949 191 L HA 0.000 4.365 4.340 0.041 0.000 0.249 191 L CA 0.000 54.837 54.840 -0.004 0.000 0.813 191 L CB 0.000 42.048 42.059 -0.019 0.000 0.961 191 L HN 0.000 nan 8.230 nan 0.000 0.502