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 1a7v_1_B DATA FIRST_RESID 1 DATA SEQUENCE QTDVIAQRKA ILKQMGEATK PIAAMLKGEA KFDQAVVQKS LAAIADDSKK DATA SEQUENCE LPALFPADSK TGGDTAALPK IWEDKAKFDD LFAKLAAAAT AAQGTIKDEA DATA SEQUENCE SLKANIGGVL GNCKSCHDDF RAKKS 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.990 176.000 -0.017 0.000 1.003 1 Q CA 0.000 55.794 55.803 -0.015 0.000 1.022 1 Q CB 0.000 28.728 28.738 -0.017 0.000 1.108 2 T N 1.279 115.822 114.554 -0.018 0.000 2.910 2 T HA 0.165 4.515 4.350 -0.001 0.000 0.293 2 T C -0.439 174.246 174.700 -0.025 0.000 1.015 2 T CA -0.213 61.876 62.100 -0.019 0.000 1.094 2 T CB 0.289 69.146 68.868 -0.019 0.000 0.968 2 T HN 0.317 nan 8.240 nan 0.000 0.521 3 D N 2.099 122.485 120.400 -0.025 0.000 2.344 3 D HA 0.120 4.759 4.640 -0.001 0.000 0.253 3 D C 1.499 177.775 176.300 -0.041 0.000 1.255 3 D CA -0.439 53.544 54.000 -0.029 0.000 0.894 3 D CB 0.441 41.228 40.800 -0.022 0.000 1.067 3 D HN 0.303 nan 8.370 nan 0.000 0.492 4 V N 2.939 122.821 119.914 -0.053 0.000 2.490 4 V HA -0.217 3.902 4.120 -0.001 0.000 0.250 4 V C 2.132 178.159 176.094 -0.112 0.000 1.061 4 V CA 1.134 63.383 62.300 -0.086 0.000 1.064 4 V CB -0.816 30.950 31.823 -0.095 0.000 0.670 4 V HN 0.569 nan 8.190 nan 0.000 0.461 5 I N 1.296 121.820 120.570 -0.077 0.000 2.252 5 I HA -0.142 4.027 4.170 -0.001 0.000 0.245 5 I C 2.956 179.048 176.117 -0.042 0.000 1.102 5 I CA 1.621 62.884 61.300 -0.062 0.000 1.385 5 I CB -0.721 37.268 38.000 -0.018 0.000 1.064 5 I HN 0.366 nan 8.210 nan 0.000 0.414 6 A N 0.070 122.872 122.820 -0.030 0.000 1.902 6 A HA -0.240 4.079 4.320 -0.001 0.000 0.217 6 A C 2.304 179.876 177.584 -0.021 0.000 1.181 6 A CA 1.443 53.470 52.037 -0.016 0.000 0.623 6 A CB -0.614 18.378 19.000 -0.013 0.000 0.818 6 A HN 0.433 nan 8.150 nan 0.000 0.443 7 Q N -0.521 119.256 119.800 -0.037 0.000 2.030 7 Q HA -0.254 4.085 4.340 -0.001 0.000 0.204 7 Q C 2.473 178.449 176.000 -0.040 0.000 0.986 7 Q CA 2.104 57.884 55.803 -0.039 0.000 0.843 7 Q CB -0.244 28.462 28.738 -0.054 0.000 0.904 7 Q HN 0.850 nan 8.270 nan 0.000 0.420 8 R N 0.369 120.818 120.500 -0.085 0.000 2.075 8 R HA -0.092 4.248 4.340 -0.001 0.000 0.232 8 R C 1.904 178.217 176.300 0.021 0.000 1.126 8 R CA 1.243 57.297 56.100 -0.078 0.000 0.963 8 R CB -0.365 29.759 30.300 -0.293 0.000 0.858 8 R HN 0.053 nan 8.270 nan 0.000 0.435 9 K N 0.915 121.325 120.400 0.018 0.000 2.103 9 K HA -0.082 4.238 4.320 -0.001 0.000 0.207 9 K C 2.318 178.948 176.600 0.050 0.000 1.048 9 K CA 1.493 57.811 56.287 0.053 0.000 0.930 9 K CB -0.235 32.288 32.500 0.039 0.000 0.716 9 K HN 0.329 nan 8.250 nan 0.000 0.444 10 A N 1.838 124.676 122.820 0.031 0.000 1.858 10 A HA -0.152 4.167 4.320 -0.001 0.000 0.216 10 A C 2.192 179.802 177.584 0.042 0.000 1.190 10 A CA 1.320 53.375 52.037 0.029 0.000 0.617 10 A CB -0.612 18.398 19.000 0.016 0.000 0.827 10 A HN 0.168 nan 8.150 nan 0.000 0.443 11 I N -0.441 120.158 120.570 0.049 0.000 2.226 11 I HA -0.255 3.914 4.170 -0.001 0.000 0.245 11 I C 2.356 178.530 176.117 0.095 0.000 1.100 11 I CA 1.114 62.454 61.300 0.066 0.000 1.374 11 I CB -0.326 37.716 38.000 0.070 0.000 1.057 11 I HN 0.281 nan 8.210 nan 0.000 0.413 12 L N 0.574 121.871 121.223 0.124 0.000 2.141 12 L HA -0.210 4.129 4.340 -0.001 0.000 0.209 12 L C 2.641 179.574 176.870 0.105 0.000 1.094 12 L CA 1.222 56.153 54.840 0.151 0.000 0.763 12 L CB -0.535 41.645 42.059 0.202 0.000 0.908 12 L HN 0.227 nan 8.230 nan 0.000 0.437 13 K N 0.224 120.671 120.400 0.079 0.000 2.097 13 K HA -0.208 4.112 4.320 -0.001 0.000 0.206 13 K C 1.991 178.621 176.600 0.050 0.000 1.049 13 K CA 1.410 57.731 56.287 0.057 0.000 0.933 13 K CB 0.034 32.560 32.500 0.043 0.000 0.717 13 K HN 0.429 nan 8.250 nan 0.000 0.442 14 Q N -0.210 119.620 119.800 0.050 0.000 2.167 14 Q HA -0.073 4.267 4.340 -0.001 0.000 0.202 14 Q C 2.148 178.173 176.000 0.042 0.000 0.970 14 Q CA 1.263 57.090 55.803 0.041 0.000 0.855 14 Q CB 0.005 28.765 28.738 0.038 0.000 0.911 14 Q HN 0.380 nan 8.270 nan 0.000 0.438 15 M N -0.348 119.286 119.600 0.057 0.000 2.200 15 M HA -0.073 4.407 4.480 -0.001 0.000 0.265 15 M C 2.188 178.515 176.300 0.044 0.000 1.066 15 M CA 1.403 56.733 55.300 0.051 0.000 1.127 15 M CB -0.443 32.196 32.600 0.064 0.000 1.379 15 M HN 0.336 nan 8.290 nan 0.000 0.420 16 G N 0.251 109.083 108.800 0.054 0.000 2.421 16 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.216 16 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.216 16 G C 1.411 176.331 174.900 0.033 0.000 1.171 16 G CA 0.573 45.702 45.100 0.048 0.000 0.775 16 G HN 0.359 nan 8.290 nan 0.000 0.543 17 E N 0.904 121.121 120.200 0.029 0.000 2.110 17 E HA -0.101 4.248 4.350 -0.001 0.000 0.193 17 E C 2.933 179.542 176.600 0.015 0.000 0.988 17 E CA 1.021 57.434 56.400 0.020 0.000 0.804 17 E CB -0.457 29.254 29.700 0.018 0.000 0.745 17 E HN 0.374 nan 8.360 nan 0.000 0.458 18 A N 1.268 124.098 122.820 0.017 0.000 1.972 18 A HA -0.166 4.153 4.320 -0.001 0.000 0.219 18 A C 2.439 180.027 177.584 0.007 0.000 1.169 18 A CA 2.274 54.317 52.037 0.010 0.000 0.635 18 A CB -0.859 18.148 19.000 0.013 0.000 0.810 18 A HN 0.405 nan 8.150 nan 0.000 0.446 19 T N -2.447 112.114 114.554 0.012 0.000 2.985 19 T HA -0.043 4.306 4.350 -0.001 0.000 0.266 19 T C 1.741 176.448 174.700 0.010 0.000 1.076 19 T CA 1.269 63.375 62.100 0.011 0.000 1.135 19 T CB -0.247 68.629 68.868 0.014 0.000 0.890 19 T HN 0.502 nan 8.240 nan 0.000 0.480 20 K N 1.749 122.155 120.400 0.011 0.000 2.034 20 K HA -0.092 4.228 4.320 -0.001 0.000 0.214 20 K C -0.467 176.136 176.600 0.005 0.000 1.051 20 K CA 2.035 58.327 56.287 0.009 0.000 0.931 20 K CB -1.112 31.393 32.500 0.009 0.000 0.715 20 K HN 0.358 nan 8.250 nan 0.000 0.446 21 P HA -0.145 nan 4.420 nan 0.000 0.216 21 P C 1.167 178.464 177.300 -0.005 0.000 1.150 21 P CA 1.213 64.306 63.100 -0.011 0.000 0.837 21 P CB 0.030 31.714 31.700 -0.026 0.000 0.786 22 I N -0.859 119.711 120.570 0.002 0.000 2.252 22 I HA -0.216 3.954 4.170 -0.001 0.000 0.245 22 I C 2.283 178.418 176.117 0.029 0.000 1.102 22 I CA 1.406 62.717 61.300 0.019 0.000 1.385 22 I CB -0.797 37.215 38.000 0.020 0.000 1.064 22 I HN -0.090 nan 8.210 nan 0.000 0.414 23 A N 0.795 123.627 122.820 0.021 0.000 1.930 23 A HA -0.065 4.254 4.320 -0.001 0.000 0.217 23 A C 2.553 180.151 177.584 0.023 0.000 1.175 23 A CA 1.570 53.620 52.037 0.022 0.000 0.627 23 A CB -0.667 18.343 19.000 0.017 0.000 0.815 23 A HN 0.412 nan 8.150 nan 0.000 0.443 24 A N -0.280 122.552 122.820 0.020 0.000 1.902 24 A HA -0.139 4.180 4.320 -0.001 0.000 0.217 24 A C 2.245 179.848 177.584 0.031 0.000 1.181 24 A CA 1.835 53.884 52.037 0.019 0.000 0.623 24 A CB -0.552 18.455 19.000 0.012 0.000 0.818 24 A HN 0.529 nan 8.150 nan 0.000 0.443 25 M N -1.043 118.582 119.600 0.042 0.000 2.117 25 M HA -0.123 4.356 4.480 -0.001 0.000 0.262 25 M C 1.923 178.268 176.300 0.074 0.000 1.065 25 M CA 1.058 56.403 55.300 0.075 0.000 1.114 25 M CB -0.407 32.261 32.600 0.115 0.000 1.361 25 M HN 0.295 nan 8.290 nan 0.000 0.408 26 L N 0.602 121.859 121.223 0.058 0.000 2.017 26 L HA -0.164 4.175 4.340 -0.001 0.000 0.208 26 L C 2.094 178.982 176.870 0.030 0.000 1.073 26 L CA 1.815 56.681 54.840 0.042 0.000 0.745 26 L CB -1.023 41.056 42.059 0.032 0.000 0.894 26 L HN 0.244 nan 8.230 nan 0.000 0.432 27 K N -0.129 120.287 120.400 0.027 0.000 2.589 27 K HA 0.101 4.421 4.320 -0.001 0.000 0.192 27 K C 1.163 177.776 176.600 0.022 0.000 1.029 27 K CA 0.713 57.012 56.287 0.020 0.000 1.031 27 K CB -0.288 32.223 32.500 0.017 0.000 0.821 27 K HN 0.453 nan 8.250 nan 0.000 0.502 28 G N 2.170 110.988 108.800 0.029 0.000 2.166 28 G HA2 -0.315 3.645 3.960 -0.001 0.000 0.260 28 G HA3 -0.315 3.645 3.960 -0.001 0.000 0.260 28 G C 0.527 175.444 174.900 0.027 0.000 0.986 28 G CA 0.707 45.825 45.100 0.030 0.000 0.683 28 G HN 0.516 nan 8.290 nan 0.000 0.527 29 E N -0.232 119.983 120.200 0.025 0.000 2.478 29 E HA 0.456 4.805 4.350 -0.001 0.000 0.194 29 E C 1.150 177.761 176.600 0.020 0.000 1.045 29 E CA 0.645 57.056 56.400 0.019 0.000 0.868 29 E CB 0.333 30.042 29.700 0.015 0.000 0.885 29 E HN 0.854 nan 8.360 nan 0.000 0.505 30 A N 0.992 123.828 122.820 0.027 0.000 2.515 30 A HA 0.378 4.697 4.320 -0.001 0.000 0.298 30 A C -0.770 176.840 177.584 0.043 0.000 1.059 30 A CA -0.788 51.263 52.037 0.024 0.000 0.698 30 A CB 1.488 20.495 19.000 0.011 0.000 1.289 30 A HN -0.141 nan 8.150 nan 0.000 0.404 31 K N 1.159 121.582 120.400 0.038 0.000 2.326 31 K HA 0.191 4.511 4.320 -0.001 0.000 0.275 31 K C -0.607 176.043 176.600 0.082 0.000 1.018 31 K CA -0.149 56.178 56.287 0.068 0.000 0.962 31 K CB 0.362 32.892 32.500 0.050 0.000 0.953 31 K HN 0.638 nan 8.250 nan 0.000 0.475 32 F N 3.113 123.063 119.950 -0.000 0.000 2.602 32 F HA -0.081 4.445 4.527 -0.001 0.000 0.385 32 F C 0.318 176.118 175.800 -0.000 0.000 1.063 32 F CA 0.529 58.528 58.000 -0.000 0.000 1.233 32 F CB 0.354 39.353 39.000 -0.001 0.000 1.067 32 F HN 0.354 nan 8.300 nan 0.000 0.564 33 D N 5.471 125.400 120.400 -0.785 0.000 2.473 33 D HA 0.086 4.726 4.640 -0.001 0.000 0.253 33 D C 0.576 176.407 176.300 -0.783 0.000 1.233 33 D CA -0.316 53.347 54.000 -0.561 0.000 0.908 33 D CB 1.608 42.245 40.800 -0.271 0.000 1.170 33 D HN 0.771 nan 8.370 nan 0.000 0.558 34 Q N 3.584 122.983 119.800 -0.668 0.000 2.096 34 Q HA -0.185 4.154 4.340 -0.001 0.000 0.204 34 Q C 1.492 177.371 176.000 -0.202 0.000 0.982 34 Q CA 2.444 58.027 55.803 -0.366 0.000 0.850 34 Q CB 0.061 28.782 28.738 -0.030 0.000 0.901 34 Q HN 0.461 nan 8.270 nan 0.000 0.422 35 A N -0.191 122.536 122.820 -0.156 0.000 1.902 35 A HA -0.120 4.199 4.320 -0.001 0.000 0.217 35 A C 2.279 179.801 177.584 -0.103 0.000 1.181 35 A CA 1.619 53.598 52.037 -0.096 0.000 0.623 35 A CB -0.786 18.172 19.000 -0.071 0.000 0.818 35 A HN 0.309 nan 8.150 nan 0.000 0.443 36 V N -0.449 119.380 119.914 -0.142 0.000 2.427 36 V HA -0.203 3.917 4.120 -0.001 0.000 0.248 36 V C 2.551 178.579 176.094 -0.110 0.000 1.051 36 V CA 1.826 64.056 62.300 -0.118 0.000 1.048 36 V CB -0.737 31.008 31.823 -0.130 0.000 0.666 36 V HN 0.367 nan 8.190 nan 0.000 0.456 37 V N -0.655 119.164 119.914 -0.159 0.000 2.261 37 V HA -0.300 3.819 4.120 -0.001 0.000 0.246 37 V C 2.514 178.580 176.094 -0.047 0.000 1.047 37 V CA 2.051 64.291 62.300 -0.099 0.000 1.015 37 V CB -0.673 31.085 31.823 -0.108 0.000 0.642 37 V HN 0.453 nan 8.190 nan 0.000 0.446 38 Q N -0.005 119.766 119.800 -0.047 0.000 2.135 38 Q HA -0.209 4.131 4.340 -0.001 0.000 0.204 38 Q C 2.252 178.240 176.000 -0.020 0.000 0.981 38 Q CA 1.850 57.641 55.803 -0.020 0.000 0.856 38 Q CB -0.435 28.293 28.738 -0.017 0.000 0.902 38 Q HN 0.605 nan 8.270 nan 0.000 0.425 39 K N -0.777 119.605 120.400 -0.031 0.000 2.026 39 K HA -0.113 4.206 4.320 -0.001 0.000 0.208 39 K C 2.019 178.610 176.600 -0.015 0.000 1.048 39 K CA 1.606 57.879 56.287 -0.023 0.000 0.929 39 K CB -0.098 32.384 32.500 -0.030 0.000 0.713 39 K HN 0.108 nan 8.250 nan 0.000 0.439 40 S N 1.136 116.824 115.700 -0.019 0.000 2.383 40 S HA -0.031 4.438 4.470 -0.001 0.000 0.227 40 S C 1.848 176.446 174.600 -0.003 0.000 1.026 40 S CA 0.850 59.044 58.200 -0.010 0.000 0.981 40 S CB -0.105 63.087 63.200 -0.014 0.000 0.818 40 S HN 0.255 nan 8.310 nan 0.000 0.472 41 L N 0.992 122.213 121.223 -0.004 0.000 2.072 41 L HA -0.059 4.281 4.340 -0.001 0.000 0.205 41 L C 2.800 179.672 176.870 0.003 0.000 1.079 41 L CA 1.098 55.939 54.840 0.001 0.000 0.752 41 L CB -0.707 41.354 42.059 0.004 0.000 0.906 41 L HN 0.313 nan 8.230 nan 0.000 0.436 42 A N 0.218 123.039 122.820 0.002 0.000 1.902 42 A HA -0.178 4.141 4.320 -0.001 0.000 0.217 42 A C 2.535 180.124 177.584 0.008 0.000 1.181 42 A CA 1.772 53.812 52.037 0.004 0.000 0.623 42 A CB -0.653 18.348 19.000 0.002 0.000 0.818 42 A HN 0.399 nan 8.150 nan 0.000 0.443 43 A N 0.000 122.825 122.820 0.008 0.000 1.877 43 A HA -0.084 4.236 4.320 -0.001 0.000 0.216 43 A C 2.130 179.727 177.584 0.021 0.000 1.186 43 A CA 1.530 53.576 52.037 0.014 0.000 0.620 43 A CB -0.623 18.384 19.000 0.011 0.000 0.822 43 A HN 0.500 nan 8.150 nan 0.000 0.443 44 I N -0.239 120.341 120.570 0.017 0.000 2.179 44 I HA -0.294 3.876 4.170 -0.001 0.000 0.242 44 I C 2.983 179.115 176.117 0.025 0.000 1.088 44 I CA 1.134 62.446 61.300 0.019 0.000 1.357 44 I CB -0.397 37.605 38.000 0.004 0.000 1.051 44 I HN 0.365 nan 8.210 nan 0.000 0.409 45 A N 0.484 123.314 122.820 0.018 0.000 1.902 45 A HA -0.229 4.090 4.320 -0.001 0.000 0.217 45 A C 1.947 179.550 177.584 0.031 0.000 1.181 45 A CA 2.043 54.092 52.037 0.020 0.000 0.623 45 A CB -0.546 18.461 19.000 0.012 0.000 0.818 45 A HN 0.348 nan 8.150 nan 0.000 0.443 46 D N 0.206 120.623 120.400 0.028 0.000 2.097 46 D HA -0.109 4.531 4.640 -0.001 0.000 0.197 46 D C 1.341 177.667 176.300 0.043 0.000 0.984 46 D CA 1.395 55.413 54.000 0.029 0.000 0.826 46 D CB -0.461 40.352 40.800 0.022 0.000 0.973 46 D HN 0.348 nan 8.370 nan 0.000 0.460 47 D N 0.106 120.539 120.400 0.055 0.000 2.144 47 D HA -0.065 4.574 4.640 -0.001 0.000 0.199 47 D C 1.989 178.365 176.300 0.125 0.000 0.984 47 D CA 0.671 54.719 54.000 0.080 0.000 0.834 47 D CB -0.295 40.557 40.800 0.088 0.000 0.955 47 D HN -0.003 nan 8.370 nan 0.000 0.465 48 S N 0.147 115.933 115.700 0.143 0.000 2.442 48 S HA -0.110 4.360 4.470 -0.001 0.000 0.236 48 S C 1.653 176.346 174.600 0.155 0.000 1.007 48 S CA 0.891 59.236 58.200 0.243 0.000 0.965 48 S CB 0.033 63.325 63.200 0.153 0.000 0.773 48 S HN 0.318 nan 8.310 nan 0.000 0.504 49 K N 0.578 121.021 120.400 0.072 0.000 2.361 49 K HA 0.142 4.462 4.320 -0.001 0.000 0.196 49 K C 1.860 178.459 176.600 -0.002 0.000 1.039 49 K CA 0.473 56.776 56.287 0.026 0.000 1.001 49 K CB 0.148 32.661 32.500 0.022 0.000 0.795 49 K HN 0.205 nan 8.250 nan 0.000 0.495 50 K N 0.616 121.021 120.400 0.007 0.000 2.166 50 K HA 0.091 4.410 4.320 -0.001 0.000 0.201 50 K C 1.839 178.415 176.600 -0.041 0.000 1.052 50 K CA 0.461 56.743 56.287 -0.008 0.000 0.969 50 K CB 0.102 32.608 32.500 0.011 0.000 0.761 50 K HN -0.025 nan 8.250 nan 0.000 0.459 51 L N 1.141 122.328 121.223 -0.061 0.000 2.127 51 L HA -0.139 4.201 4.340 -0.001 0.000 0.211 51 L C -0.938 175.785 176.870 -0.245 0.000 1.089 51 L CA 1.239 55.990 54.840 -0.148 0.000 0.757 51 L CB -1.067 40.911 42.059 -0.136 0.000 0.899 51 L HN 0.063 nan 8.230 nan 0.000 0.434 52 P HA -0.153 nan 4.420 nan 0.000 0.223 52 P C 1.032 178.332 177.300 0.001 0.000 1.144 52 P CA 1.389 64.356 63.100 -0.221 0.000 0.783 52 P CB 0.049 31.640 31.700 -0.182 0.000 0.771 53 A N -1.321 121.495 122.820 -0.007 0.000 2.238 53 A HA 0.099 4.418 4.320 -0.001 0.000 0.210 53 A C 1.502 179.097 177.584 0.018 0.000 1.179 53 A CA 0.429 52.476 52.037 0.018 0.000 0.827 53 A CB -0.881 18.117 19.000 -0.005 0.000 0.856 53 A HN 0.150 nan 8.150 nan 0.000 0.488 54 L N -1.174 120.044 121.223 -0.007 0.000 2.741 54 L HA 0.310 4.649 4.340 -0.001 0.000 0.237 54 L C -0.546 176.108 176.870 -0.360 0.000 1.178 54 L CA 0.010 54.743 54.840 -0.177 0.000 0.973 54 L CB -0.057 41.832 42.059 -0.283 0.000 1.255 54 L HN 0.297 nan 8.230 nan 0.000 0.498 55 F N 1.488 121.490 119.950 0.087 0.000 2.471 55 F HA 0.343 4.870 4.527 -0.001 0.000 0.318 55 F C -2.056 173.969 175.800 0.375 0.000 1.308 55 F CA -2.188 55.927 58.000 0.191 0.000 1.162 55 F CB 0.540 39.536 39.000 -0.006 0.000 1.383 55 F HN -0.089 nan 8.300 nan 0.000 0.552 56 P HA 0.144 nan 4.420 nan 0.000 0.274 56 P C 0.516 177.853 177.300 0.061 0.000 1.231 56 P CA 0.012 63.243 63.100 0.218 0.000 0.790 56 P CB 1.725 33.462 31.700 0.061 0.000 0.951 57 A N 2.633 125.354 122.820 -0.165 0.000 2.076 57 A HA -0.205 4.114 4.320 -0.001 0.000 0.220 57 A C 1.330 178.555 177.584 -0.599 0.000 1.160 57 A CA 2.044 53.661 52.037 -0.699 0.000 0.653 57 A CB -1.371 17.402 19.000 -0.378 0.000 0.801 57 A HN 0.673 nan 8.150 nan 0.000 0.455 58 D N -0.823 119.390 120.400 -0.312 0.000 2.328 58 D HA 0.005 4.645 4.640 -0.001 0.000 0.226 58 D C 1.023 177.199 176.300 -0.207 0.000 1.066 58 D CA 0.795 54.656 54.000 -0.233 0.000 0.861 58 D CB -0.300 40.420 40.800 -0.133 0.000 0.912 58 D HN 0.368 nan 8.370 nan 0.000 0.521 59 S N -0.923 114.635 115.700 -0.237 0.000 2.561 59 S HA 0.212 4.682 4.470 -0.001 0.000 0.245 59 S C 1.194 175.728 174.600 -0.109 0.000 1.001 59 S CA -0.799 57.337 58.200 -0.108 0.000 1.002 59 S CB 0.113 63.316 63.200 0.006 0.000 0.805 59 S HN 0.056 nan 8.310 nan 0.000 0.458 60 K N 1.291 121.486 120.400 -0.342 0.000 2.148 60 K HA 0.021 4.340 4.320 -0.001 0.000 0.204 60 K C -0.096 176.487 176.600 -0.029 0.000 1.050 60 K CA 0.912 57.043 56.287 -0.260 0.000 0.942 60 K CB -0.051 32.211 32.500 -0.396 0.000 0.724 60 K HN 0.360 nan 8.250 nan 0.000 0.446 61 T N 0.334 114.855 114.554 -0.055 0.000 2.881 61 T HA 0.553 4.903 4.350 -0.001 0.000 0.291 61 T C -0.208 174.484 174.700 -0.014 0.000 0.990 61 T CA -0.695 61.397 62.100 -0.014 0.000 0.976 61 T CB 1.988 70.841 68.868 -0.026 0.000 0.970 61 T HN 0.363 nan 8.240 nan 0.000 0.438 62 G N 1.011 109.815 108.800 0.007 0.000 2.393 62 G HA2 0.500 4.460 3.960 -0.001 0.000 0.264 62 G HA3 0.500 4.460 3.960 -0.001 0.000 0.264 62 G C 0.113 175.021 174.900 0.012 0.000 1.221 62 G CA -0.187 44.914 45.100 0.001 0.000 0.912 62 G HN 0.858 nan 8.290 nan 0.000 0.483 63 G N 1.076 109.881 108.800 0.008 0.000 2.406 63 G HA2 0.304 4.264 3.960 -0.001 0.000 0.291 63 G HA3 0.304 4.264 3.960 -0.001 0.000 0.291 63 G C 0.232 175.145 174.900 0.022 0.000 0.640 63 G CA 1.180 46.286 45.100 0.011 0.000 2.035 63 G HN 0.842 nan 8.290 nan 0.000 0.489 64 D N 0.074 120.488 120.400 0.024 0.000 2.810 64 D HA -0.163 4.476 4.640 -0.001 0.000 0.224 64 D C 0.569 176.897 176.300 0.046 0.000 1.222 64 D CA 1.518 55.536 54.000 0.031 0.000 0.698 64 D CB -0.547 40.268 40.800 0.025 0.000 0.961 64 D HN 0.480 nan 8.370 nan 0.000 0.403 65 T N -1.102 113.488 114.554 0.061 0.000 2.845 65 T HA 0.495 4.845 4.350 -0.001 0.000 0.288 65 T C 0.920 175.684 174.700 0.107 0.000 0.980 65 T CA 0.135 62.292 62.100 0.094 0.000 1.071 65 T CB 1.515 70.455 68.868 0.120 0.000 0.941 65 T HN 0.241 nan 8.240 nan 0.000 0.487 66 A N 3.718 126.611 122.820 0.121 0.000 2.348 66 A HA 0.660 4.980 4.320 -0.001 0.000 0.224 66 A C 1.193 178.871 177.584 0.156 0.000 1.227 66 A CA 0.086 52.190 52.037 0.111 0.000 0.885 66 A CB -0.273 18.770 19.000 0.073 0.000 0.933 66 A HN 1.025 nan 8.150 nan 0.000 0.506 67 A N 0.451 123.402 122.820 0.219 0.000 2.488 67 A HA 0.521 4.840 4.320 -0.001 0.000 0.249 67 A C 0.093 177.815 177.584 0.231 0.000 1.083 67 A CA 0.050 52.237 52.037 0.250 0.000 0.768 67 A CB -0.132 19.095 19.000 0.378 0.000 1.017 67 A HN 0.455 nan 8.150 nan 0.000 0.496 68 L N 3.837 125.161 121.223 0.169 0.000 2.357 68 L HA 0.269 4.609 4.340 -0.001 0.000 0.273 68 L C -1.436 175.576 176.870 0.237 0.000 1.080 68 L CA -1.919 53.030 54.840 0.182 0.000 0.803 68 L CB 1.627 43.769 42.059 0.138 0.000 1.174 68 L HN 0.497 nan 8.230 nan 0.000 0.443 69 P HA -0.186 nan 4.420 nan 0.000 0.218 69 P C 1.257 178.743 177.300 0.311 0.000 1.146 69 P CA 1.092 64.436 63.100 0.406 0.000 0.813 69 P CB 0.136 31.974 31.700 0.230 0.000 0.778 70 K N -0.042 120.473 120.400 0.192 0.000 2.281 70 K HA -0.142 4.177 4.320 -0.001 0.000 0.203 70 K C 1.845 178.546 176.600 0.168 0.000 1.046 70 K CA 0.923 57.321 56.287 0.185 0.000 0.938 70 K CB -0.519 32.069 32.500 0.147 0.000 0.737 70 K HN 0.113 nan 8.250 nan 0.000 0.458 71 I N -0.065 120.431 120.570 -0.122 0.000 2.194 71 I HA -0.300 3.869 4.170 -0.001 0.000 0.246 71 I C 1.799 177.419 176.117 -0.829 0.000 1.093 71 I CA 1.261 61.998 61.300 -0.938 0.000 1.355 71 I CB -0.282 36.573 38.000 -1.908 0.000 1.046 71 I HN 0.371 nan 8.210 nan 0.000 0.413 72 W N 0.923 122.130 121.300 -0.155 0.000 2.905 72 W HA 0.024 4.684 4.660 -0.001 0.000 0.251 72 W C 2.061 178.565 176.519 -0.026 0.000 1.305 72 W CA 0.420 57.710 57.345 -0.091 0.000 1.465 72 W CB -0.447 28.976 29.460 -0.061 0.000 1.122 72 W HN 0.313 nan 8.180 nan 0.000 0.659 73 E N -0.412 119.877 120.200 0.149 0.000 2.340 73 E HA -0.070 4.279 4.350 -0.001 0.000 0.194 73 E C 0.265 176.924 176.600 0.098 0.000 0.996 73 E CA 0.600 57.076 56.400 0.126 0.000 0.869 73 E CB 0.181 29.957 29.700 0.125 0.000 0.835 73 E HN -0.083 nan 8.360 nan 0.000 0.493 74 D N 0.149 120.600 120.400 0.086 0.000 2.945 74 D HA 0.085 4.724 4.640 -0.001 0.000 0.366 74 D C 0.711 177.009 176.300 -0.004 0.000 1.352 74 D CA -0.049 54.014 54.000 0.105 0.000 0.810 74 D CB 0.505 41.465 40.800 0.267 0.000 1.170 74 D HN -0.179 nan 8.370 nan 0.000 0.461 75 K N 0.560 120.925 120.400 -0.059 0.000 2.063 75 K HA -0.056 4.264 4.320 -0.001 0.000 0.208 75 K C 1.769 178.358 176.600 -0.019 0.000 1.048 75 K CA 1.547 57.768 56.287 -0.109 0.000 0.928 75 K CB -0.094 32.373 32.500 -0.054 0.000 0.713 75 K HN 0.182 nan 8.250 nan 0.000 0.442 76 A N 0.693 123.521 122.820 0.014 0.000 1.933 76 A HA -0.216 4.103 4.320 -0.001 0.000 0.218 76 A C 2.115 179.716 177.584 0.028 0.000 1.175 76 A CA 1.964 54.016 52.037 0.024 0.000 0.628 76 A CB -0.512 18.506 19.000 0.030 0.000 0.814 76 A HN 0.385 nan 8.150 nan 0.000 0.444 77 K N -1.607 118.824 120.400 0.052 0.000 2.031 77 K HA -0.125 4.194 4.320 -0.001 0.000 0.205 77 K C 1.848 178.470 176.600 0.036 0.000 1.049 77 K CA 1.433 57.769 56.287 0.083 0.000 0.939 77 K CB -0.349 32.263 32.500 0.185 0.000 0.717 77 K HN 0.359 nan 8.250 nan 0.000 0.438 78 F N 2.680 122.453 119.950 -0.295 0.000 2.065 78 F HA -0.279 4.248 4.527 -0.001 0.000 0.298 78 F C 1.690 177.367 175.800 -0.204 0.000 1.112 78 F CA 2.135 59.793 58.000 -0.571 0.000 1.212 78 F CB -0.356 38.036 39.000 -1.014 0.000 0.975 78 F HN 0.153 nan 8.300 nan 0.000 0.476 79 D N 0.386 120.757 120.400 -0.048 0.000 2.104 79 D HA -0.192 4.447 4.640 -0.001 0.000 0.194 79 D C 1.878 178.154 176.300 -0.040 0.000 0.994 79 D CA 1.745 55.706 54.000 -0.065 0.000 0.830 79 D CB -0.686 40.108 40.800 -0.011 0.000 0.959 79 D HN 0.341 nan 8.370 nan 0.000 0.452 80 D N 0.012 120.393 120.400 -0.032 0.000 2.178 80 D HA -0.088 4.551 4.640 -0.001 0.000 0.201 80 D C 2.201 178.474 176.300 -0.046 0.000 0.980 80 D CA 0.160 54.147 54.000 -0.022 0.000 0.842 80 D CB -0.194 40.602 40.800 -0.007 0.000 0.948 80 D HN 0.194 nan 8.370 nan 0.000 0.472 81 L N -0.538 120.625 121.223 -0.099 0.000 2.083 81 L HA -0.154 4.186 4.340 -0.001 0.000 0.209 81 L C 2.122 178.856 176.870 -0.226 0.000 1.083 81 L CA 1.065 55.800 54.840 -0.174 0.000 0.752 81 L CB -0.445 41.464 42.059 -0.251 0.000 0.899 81 L HN 0.053 nan 8.230 nan 0.000 0.433 82 F N -0.035 119.731 119.950 -0.308 0.000 2.234 82 F HA -0.147 4.380 4.527 -0.001 0.000 0.299 82 F C 2.570 178.284 175.800 -0.144 0.000 1.087 82 F CA 1.160 59.013 58.000 -0.245 0.000 1.340 82 F CB -0.442 38.390 39.000 -0.278 0.000 1.031 82 F HN 0.037 nan 8.300 nan 0.000 0.500 83 A N -0.470 122.382 122.820 0.052 0.000 1.930 83 A HA -0.182 4.137 4.320 -0.001 0.000 0.217 83 A C 2.205 179.782 177.584 -0.011 0.000 1.175 83 A CA 1.515 53.564 52.037 0.019 0.000 0.627 83 A CB -0.565 18.439 19.000 0.007 0.000 0.815 83 A HN 0.298 nan 8.150 nan 0.000 0.443 84 K N -0.544 119.834 120.400 -0.037 0.000 2.057 84 K HA 0.015 4.334 4.320 -0.001 0.000 0.206 84 K C 1.948 178.512 176.600 -0.059 0.000 1.050 84 K CA 0.974 57.232 56.287 -0.048 0.000 0.935 84 K CB -0.232 32.231 32.500 -0.061 0.000 0.715 84 K HN 0.484 nan 8.250 nan 0.000 0.439 85 L N 0.360 121.529 121.223 -0.089 0.000 1.994 85 L HA -0.189 4.150 4.340 -0.001 0.000 0.208 85 L C 2.354 179.195 176.870 -0.047 0.000 1.071 85 L CA 1.610 56.392 54.840 -0.097 0.000 0.745 85 L CB -0.496 41.463 42.059 -0.167 0.000 0.892 85 L HN 0.258 nan 8.230 nan 0.000 0.431 86 A N -0.280 122.529 122.820 -0.018 0.000 1.908 86 A HA -0.223 4.096 4.320 -0.001 0.000 0.218 86 A C 2.405 179.987 177.584 -0.004 0.000 1.181 86 A CA 1.872 53.911 52.037 0.003 0.000 0.627 86 A CB -0.806 18.208 19.000 0.025 0.000 0.818 86 A HN 0.567 nan 8.150 nan 0.000 0.445 87 A N -0.342 122.472 122.820 -0.009 0.000 1.898 87 A HA 0.200 4.520 4.320 -0.001 0.000 0.216 87 A C 2.497 180.074 177.584 -0.012 0.000 1.181 87 A CA 2.020 54.051 52.037 -0.009 0.000 0.620 87 A CB -0.952 18.042 19.000 -0.010 0.000 0.819 87 A HN 1.029 nan 8.150 nan 0.000 0.442 88 A N -0.078 122.729 122.820 -0.021 0.000 1.873 88 A HA 0.194 4.514 4.320 -0.001 0.000 0.215 88 A C 2.522 180.098 177.584 -0.015 0.000 1.186 88 A CA 2.021 54.045 52.037 -0.021 0.000 0.616 88 A CB -1.073 17.907 19.000 -0.034 0.000 0.823 88 A HN 1.035 nan 8.150 nan 0.000 0.442 89 A N -0.993 121.818 122.820 -0.016 0.000 1.908 89 A HA -0.118 4.201 4.320 -0.001 0.000 0.218 89 A C 2.303 179.886 177.584 -0.001 0.000 1.181 89 A CA 2.382 54.414 52.037 -0.008 0.000 0.627 89 A CB -1.331 17.665 19.000 -0.008 0.000 0.818 89 A HN 0.424 nan 8.150 nan 0.000 0.445 90 T N 0.039 114.593 114.554 -0.001 0.000 2.821 90 T HA 0.036 4.386 4.350 -0.001 0.000 0.267 90 T C 2.165 176.867 174.700 0.003 0.000 1.046 90 T CA 1.426 63.527 62.100 0.003 0.000 1.139 90 T CB -0.346 68.523 68.868 0.003 0.000 0.871 90 T HN 0.594 nan 8.240 nan 0.000 0.454 91 A N 1.414 124.235 122.820 0.001 0.000 1.872 91 A HA 0.259 4.579 4.320 -0.001 0.000 0.214 91 A C 2.660 180.247 177.584 0.005 0.000 1.187 91 A CA 1.615 53.653 52.037 0.001 0.000 0.614 91 A CB -1.114 17.885 19.000 -0.003 0.000 0.826 91 A HN 0.478 nan 8.150 nan 0.000 0.442 92 A N -0.386 122.437 122.820 0.006 0.000 1.940 92 A HA -0.270 4.050 4.320 -0.001 0.000 0.219 92 A C 2.072 179.669 177.584 0.022 0.000 1.176 92 A CA 1.778 53.823 52.037 0.013 0.000 0.631 92 A CB -0.701 18.306 19.000 0.012 0.000 0.814 92 A HN 0.669 nan 8.150 nan 0.000 0.446 93 Q N -1.136 118.674 119.800 0.017 0.000 2.197 93 Q HA -0.159 4.180 4.340 -0.001 0.000 0.207 93 Q C 1.969 177.983 176.000 0.024 0.000 0.984 93 Q CA 1.283 57.098 55.803 0.020 0.000 0.869 93 Q CB -0.357 28.388 28.738 0.012 0.000 0.906 93 Q HN 0.706 nan 8.270 nan 0.000 0.426 94 G N -0.068 108.743 108.800 0.019 0.000 2.744 94 G HA2 -0.102 3.858 3.960 -0.001 0.000 0.211 94 G HA3 -0.102 3.858 3.960 -0.001 0.000 0.211 94 G C 1.354 176.266 174.900 0.019 0.000 1.146 94 G CA 0.885 45.996 45.100 0.018 0.000 0.787 94 G HN 0.430 nan 8.290 nan 0.000 0.534 95 T N -1.693 112.873 114.554 0.020 0.000 3.014 95 T HA 0.338 4.687 4.350 -0.001 0.000 0.250 95 T C 0.999 175.714 174.700 0.025 0.000 1.060 95 T CA -0.257 61.853 62.100 0.016 0.000 1.040 95 T CB 0.076 68.949 68.868 0.008 0.000 0.971 95 T HN 0.063 nan 8.240 nan 0.000 0.497 96 I N 2.269 122.868 120.570 0.047 0.000 2.269 96 I HA 0.326 4.496 4.170 -0.001 0.000 0.293 96 I C 0.679 176.871 176.117 0.125 0.000 1.106 96 I CA -0.502 60.847 61.300 0.082 0.000 1.248 96 I CB 1.050 39.121 38.000 0.119 0.000 1.444 96 I HN 0.024 nan 8.210 nan 0.000 0.497 97 K N 2.880 123.326 120.400 0.078 0.000 2.348 97 K HA 0.109 4.429 4.320 -0.001 0.000 0.194 97 K C -0.374 176.274 176.600 0.080 0.000 1.052 97 K CA 0.260 56.602 56.287 0.092 0.000 1.004 97 K CB 0.294 32.816 32.500 0.035 0.000 0.873 97 K HN 0.687 nan 8.250 nan 0.000 0.523 98 D N -2.166 118.136 120.400 -0.164 0.000 2.692 98 D HA 0.018 4.657 4.640 -0.001 0.000 0.303 98 D C 0.399 175.967 176.300 -1.221 0.000 1.278 98 D CA -0.772 52.823 54.000 -0.674 0.000 0.852 98 D CB 0.366 40.965 40.800 -0.334 0.000 1.375 98 D HN -0.094 nan 8.370 nan 0.000 0.453 99 E N -0.280 119.040 120.200 -1.467 0.000 2.097 99 E HA -0.266 4.083 4.350 -0.001 0.000 0.196 99 E C 1.830 178.198 176.600 -0.387 0.000 1.000 99 E CA 1.715 57.588 56.400 -0.879 0.000 0.804 99 E CB -0.243 29.193 29.700 -0.439 0.000 0.740 99 E HN 0.490 nan 8.360 nan 0.000 0.454 100 A N 0.664 123.305 122.820 -0.298 0.000 1.902 100 A HA -0.188 4.131 4.320 -0.001 0.000 0.217 100 A C 2.302 179.807 177.584 -0.132 0.000 1.181 100 A CA 2.045 53.983 52.037 -0.164 0.000 0.623 100 A CB -0.584 18.340 19.000 -0.128 0.000 0.818 100 A HN 0.440 nan 8.150 nan 0.000 0.443 101 S N -0.581 115.027 115.700 -0.153 0.000 2.461 101 S HA -0.013 4.456 4.470 -0.001 0.000 0.228 101 S C 1.734 176.304 174.600 -0.050 0.000 1.005 101 S CA 0.993 59.142 58.200 -0.084 0.000 0.942 101 S CB -0.434 62.728 63.200 -0.063 0.000 0.776 101 S HN 0.441 nan 8.310 nan 0.000 0.514 102 L N 1.794 122.975 121.223 -0.070 0.000 1.988 102 L HA 0.113 4.452 4.340 -0.001 0.000 0.207 102 L C 2.260 179.138 176.870 0.014 0.000 1.071 102 L CA 1.804 56.666 54.840 0.037 0.000 0.744 102 L CB -0.697 41.449 42.059 0.145 0.000 0.893 102 L HN 0.070 nan 8.230 nan 0.000 0.433 103 K N -0.399 119.990 120.400 -0.018 0.000 2.103 103 K HA -0.144 4.176 4.320 -0.001 0.000 0.207 103 K C 1.972 178.563 176.600 -0.015 0.000 1.048 103 K CA 1.369 57.649 56.287 -0.012 0.000 0.930 103 K CB -0.338 32.146 32.500 -0.027 0.000 0.716 103 K HN 0.551 nan 8.250 nan 0.000 0.444 104 A N 1.225 124.030 122.820 -0.025 0.000 1.970 104 A HA -0.060 4.260 4.320 -0.001 0.000 0.216 104 A C 1.616 179.192 177.584 -0.013 0.000 1.170 104 A CA 1.069 53.093 52.037 -0.021 0.000 0.645 104 A CB -0.032 18.951 19.000 -0.029 0.000 0.816 104 A HN 0.231 nan 8.150 nan 0.000 0.447 105 N N -1.057 117.640 118.700 -0.006 0.000 2.348 105 N HA 0.038 4.777 4.740 -0.001 0.000 0.183 105 N C 1.310 176.822 175.510 0.003 0.000 1.094 105 N CA 0.322 53.371 53.050 -0.001 0.000 0.885 105 N CB 0.095 38.585 38.487 0.005 0.000 1.065 105 N HN 0.341 nan 8.380 nan 0.000 0.472 106 I N 2.149 122.726 120.570 0.011 0.000 2.423 106 I HA -0.103 4.066 4.170 -0.001 0.000 0.254 106 I C 2.113 178.228 176.117 -0.003 0.000 1.151 106 I CA 0.852 62.159 61.300 0.011 0.000 1.421 106 I CB -0.637 37.378 38.000 0.026 0.000 1.079 106 I HN 0.065 nan 8.210 nan 0.000 0.431 107 G N -0.288 108.508 108.800 -0.007 0.000 2.440 107 G HA2 -0.226 3.733 3.960 -0.001 0.000 0.218 107 G HA3 -0.226 3.733 3.960 -0.001 0.000 0.218 107 G C 1.748 176.634 174.900 -0.023 0.000 1.154 107 G CA 0.619 45.710 45.100 -0.015 0.000 0.767 107 G HN 0.529 nan 8.290 nan 0.000 0.552 108 G N 0.157 108.944 108.800 -0.021 0.000 2.432 108 G HA2 -0.087 3.872 3.960 -0.001 0.000 0.219 108 G HA3 -0.087 3.872 3.960 -0.001 0.000 0.219 108 G C 1.695 176.573 174.900 -0.037 0.000 1.135 108 G CA 1.256 46.340 45.100 -0.028 0.000 0.767 108 G HN 0.353 nan 8.290 nan 0.000 0.550 109 V N 0.935 120.830 119.914 -0.032 0.000 2.256 109 V HA -0.013 4.106 4.120 -0.001 0.000 0.240 109 V C 2.786 178.845 176.094 -0.059 0.000 1.036 109 V CA 1.192 63.468 62.300 -0.041 0.000 1.008 109 V CB -0.587 31.221 31.823 -0.026 0.000 0.648 109 V HN 0.303 nan 8.190 nan 0.000 0.453 110 L N 0.859 122.055 121.223 -0.046 0.000 2.353 110 L HA -0.059 4.280 4.340 -0.001 0.000 0.220 110 L C 2.522 179.349 176.870 -0.071 0.000 1.133 110 L CA 1.312 56.120 54.840 -0.054 0.000 0.798 110 L CB -1.158 40.884 42.059 -0.029 0.000 0.922 110 L HN 0.517 nan 8.230 nan 0.000 0.445 111 G N 0.090 108.851 108.800 -0.065 0.000 2.448 111 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.219 111 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.219 111 G C 1.408 176.245 174.900 -0.105 0.000 1.127 111 G CA 0.374 45.432 45.100 -0.070 0.000 0.766 111 G HN 0.357 nan 8.290 nan 0.000 0.552 112 N N 0.378 119.002 118.700 -0.126 0.000 2.166 112 N HA -0.125 4.615 4.740 -0.001 0.000 0.186 112 N C 2.225 177.574 175.510 -0.267 0.000 1.019 112 N CA 1.336 54.280 53.050 -0.177 0.000 0.856 112 N CB -0.483 37.896 38.487 -0.181 0.000 0.993 112 N HN 0.296 nan 8.380 nan 0.000 0.426 113 C N 1.133 120.263 119.300 -0.284 0.000 2.413 113 C HA -0.095 4.364 4.460 -0.001 0.000 0.276 113 C C 2.740 177.390 174.990 -0.566 0.000 1.236 113 C CA 0.546 59.286 59.018 -0.462 0.000 1.735 113 C CB -0.818 26.760 27.740 -0.270 0.000 2.031 113 C HN 0.403 nan 8.230 nan 0.000 0.474 114 K N 1.768 122.015 120.400 -0.254 0.000 2.025 114 K HA -0.071 4.248 4.320 -0.001 0.000 0.207 114 K C 2.175 178.705 176.600 -0.117 0.000 1.049 114 K CA 1.856 58.068 56.287 -0.125 0.000 0.933 114 K CB -0.615 31.851 32.500 -0.057 0.000 0.714 114 K HN 0.411 nan 8.250 nan 0.000 0.438 115 S N -0.088 115.534 115.700 -0.130 0.000 2.372 115 S HA -0.251 4.218 4.470 -0.001 0.000 0.227 115 S C 2.251 176.804 174.600 -0.078 0.000 1.044 115 S CA 1.452 59.594 58.200 -0.097 0.000 1.050 115 S CB -0.921 62.222 63.200 -0.094 0.000 0.901 115 S HN 0.582 nan 8.310 nan 0.000 0.447 116 C N 1.766 120.997 119.300 -0.115 0.000 2.489 116 C HA -0.049 4.411 4.460 -0.001 0.000 0.279 116 C C 2.380 177.461 174.990 0.152 0.000 1.266 116 C CA 0.804 59.851 59.018 0.048 0.000 1.707 116 C CB -1.534 26.116 27.740 -0.150 0.000 2.059 116 C HN 0.687 nan 8.230 nan 0.000 0.481 117 H N -0.076 119.012 119.070 0.031 0.000 2.426 117 H HA -0.154 4.401 4.556 -0.001 0.000 0.298 117 H C 1.766 177.090 175.328 -0.007 0.000 1.107 117 H CA 1.531 57.600 56.048 0.035 0.000 1.298 117 H CB -0.053 29.718 29.762 0.016 0.000 1.377 117 H HN 0.541 nan 8.280 nan 0.000 0.519 118 D N 0.381 120.819 120.400 0.064 0.000 2.097 118 D HA -0.121 4.519 4.640 -0.001 0.000 0.195 118 D C 1.573 177.806 176.300 -0.111 0.000 0.989 118 D CA 1.238 55.225 54.000 -0.023 0.000 0.827 118 D CB -0.159 40.608 40.800 -0.054 0.000 0.966 118 D HN 0.455 nan 8.370 nan 0.000 0.456 119 D N -1.142 119.101 120.400 -0.260 0.000 2.277 119 D HA 0.011 4.650 4.640 -0.001 0.000 0.209 119 D C 1.271 177.196 176.300 -0.625 0.000 0.970 119 D CA 0.339 54.003 54.000 -0.559 0.000 0.874 119 D CB -0.054 40.151 40.800 -0.992 0.000 0.982 119 D HN 0.248 nan 8.370 nan 0.000 0.504 120 F N 0.199 120.188 119.950 0.064 0.000 2.682 120 F HA 0.305 4.832 4.527 -0.001 0.000 0.308 120 F C 0.903 176.746 175.800 0.073 0.000 1.093 120 F CA -0.455 57.579 58.000 0.056 0.000 1.244 120 F CB 0.528 39.605 39.000 0.128 0.000 1.052 120 F HN -0.324 nan 8.300 nan 0.000 0.573 121 R N 0.966 121.588 120.500 0.204 0.000 2.599 121 R HA 0.762 5.102 4.340 -0.001 0.000 0.295 121 R C -0.706 175.636 176.300 0.071 0.000 0.963 121 R CA -0.773 55.411 56.100 0.141 0.000 0.883 121 R CB 1.403 31.756 30.300 0.089 0.000 1.171 121 R HN 0.023 nan 8.270 nan 0.000 0.450 122 A N 3.790 126.648 122.820 0.064 0.000 2.454 122 A HA 0.260 4.580 4.320 -0.001 0.000 0.260 122 A C -0.472 177.123 177.584 0.019 0.000 1.106 122 A CA -0.262 51.801 52.037 0.042 0.000 0.780 122 A CB 0.325 19.356 19.000 0.052 0.000 1.044 122 A HN 0.634 nan 8.150 nan 0.000 0.498 123 K N 1.367 121.775 120.400 0.013 0.000 2.219 123 K HA 0.186 4.505 4.320 -0.001 0.000 0.258 123 K C 1.058 177.661 176.600 0.005 0.000 1.008 123 K CA -0.198 56.091 56.287 0.004 0.000 0.928 123 K CB 0.467 32.970 32.500 0.005 0.000 0.983 123 K HN 0.531 nan 8.250 nan 0.000 0.484 124 K N 0.287 120.688 120.400 0.001 0.000 2.442 124 K HA -0.023 4.296 4.320 -0.001 0.000 0.198 124 K C 0.225 176.829 176.600 0.006 0.000 1.044 124 K CA 0.622 56.911 56.287 0.004 0.000 0.948 124 K CB -0.406 32.095 32.500 0.001 0.000 0.762 124 K HN 0.760 nan 8.250 nan 0.000 0.472 125 S N 0.000 115.704 115.700 0.006 0.000 2.498 125 S HA 0.000 4.469 4.470 -0.001 0.000 0.327 125 S CA 0.000 58.204 58.200 0.007 0.000 1.107 125 S CB 0.000 63.203 63.200 0.006 0.000 0.593 125 S HN 0.000 nan 8.310 nan 0.000 0.517