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 2np5_1_A DATA FIRST_RESID 9 DATA SEQUENCE TSPERLAAAL FDVAAESGLE GASVREVAKR AGVSIGAVQH HFSTKDEXFA DATA SEQUENCE FALRTLVDKL LARLSEVERG GDPARALFAA XSQLLPLDEA RSREAHVXAA DATA SEQUENCE FAVRAATSPS LAEIRRKTLF TIRTGLSAVL IGIGTPEAET RAALLLATVD DATA SEQUENCE GLALDAIGSP ALYPPEYLEH ALDIQIGXIL QGADVVP 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 9 T HA 0.000 nan 4.350 nan 0.000 0.228 9 T C 0.000 174.680 174.700 -0.034 0.000 1.109 9 T CA 0.000 62.102 62.100 0.003 0.000 1.349 9 T CB 0.000 68.882 68.868 0.023 0.000 0.612 10 S N 0.923 116.562 115.700 -0.101 0.000 2.348 10 S HA -0.018 4.447 4.470 -0.008 0.000 0.221 10 S C -0.904 173.475 174.600 -0.369 0.000 1.033 10 S CA 1.701 59.762 58.200 -0.231 0.000 1.010 10 S CB -0.790 62.244 63.200 -0.276 0.000 0.891 10 S HN 0.547 nan 8.310 nan 0.000 0.442 11 P HA -0.051 nan 4.420 nan 0.000 0.216 11 P C 0.923 178.255 177.300 0.054 0.000 1.150 11 P CA 1.171 64.005 63.100 -0.443 0.000 0.837 11 P CB -0.077 31.157 31.700 -0.776 0.000 0.786 12 E N -0.336 119.961 120.200 0.162 0.000 2.110 12 E HA -0.152 4.193 4.350 -0.008 0.000 0.193 12 E C 2.055 178.747 176.600 0.153 0.000 0.988 12 E CA 1.054 57.616 56.400 0.271 0.000 0.804 12 E CB -0.599 29.209 29.700 0.180 0.000 0.745 12 E HN 0.324 nan 8.360 nan 0.000 0.458 13 R N 0.409 120.951 120.500 0.071 0.000 2.115 13 R HA -0.033 4.302 4.340 -0.008 0.000 0.230 13 R C 2.305 178.659 176.300 0.090 0.000 1.111 13 R CA 0.987 57.121 56.100 0.057 0.000 0.976 13 R CB -0.551 29.761 30.300 0.020 0.000 0.870 13 R HN 0.199 nan 8.270 nan 0.000 0.445 14 L N 0.853 122.141 121.223 0.109 0.000 2.056 14 L HA -0.070 4.265 4.340 -0.008 0.000 0.207 14 L C 2.822 179.820 176.870 0.214 0.000 1.078 14 L CA 1.130 56.076 54.840 0.176 0.000 0.749 14 L CB -0.664 41.557 42.059 0.270 0.000 0.901 14 L HN 0.217 nan 8.230 nan 0.000 0.433 15 A N 0.258 123.243 122.820 0.275 0.000 1.940 15 A HA -0.199 4.116 4.320 -0.008 0.000 0.219 15 A C 2.523 180.220 177.584 0.189 0.000 1.176 15 A CA 1.864 54.057 52.037 0.261 0.000 0.631 15 A CB -0.668 18.526 19.000 0.324 0.000 0.814 15 A HN 0.410 nan 8.150 nan 0.000 0.446 16 A N -0.376 122.533 122.820 0.147 0.000 1.930 16 A HA 0.229 4.544 4.320 -0.008 0.000 0.217 16 A C 2.467 180.145 177.584 0.156 0.000 1.175 16 A CA 1.878 53.986 52.037 0.118 0.000 0.627 16 A CB -0.864 18.174 19.000 0.065 0.000 0.815 16 A HN 0.998 nan 8.150 nan 0.000 0.443 17 A N -0.329 122.570 122.820 0.131 0.000 1.898 17 A HA -0.005 4.310 4.320 -0.008 0.000 0.216 17 A C 2.186 179.834 177.584 0.107 0.000 1.181 17 A CA 1.384 53.487 52.037 0.110 0.000 0.620 17 A CB -0.624 18.434 19.000 0.096 0.000 0.819 17 A HN 0.584 nan 8.150 nan 0.000 0.442 18 L N -1.718 119.578 121.223 0.122 0.000 2.042 18 L HA -0.160 4.176 4.340 -0.008 0.000 0.210 18 L C 2.376 179.267 176.870 0.035 0.000 1.076 18 L CA 2.113 56.996 54.840 0.072 0.000 0.749 18 L CB -0.308 41.803 42.059 0.087 0.000 0.893 18 L HN 0.487 nan 8.230 nan 0.000 0.432 19 F N 0.715 120.650 119.950 -0.024 0.000 2.134 19 F HA -0.279 4.243 4.527 -0.009 0.000 0.299 19 F C 2.111 177.871 175.800 -0.066 0.000 1.097 19 F CA 2.082 60.053 58.000 -0.048 0.000 1.264 19 F CB -0.243 38.752 39.000 -0.008 0.000 1.001 19 F HN 0.212 nan 8.300 nan 0.000 0.479 20 D N -0.184 120.306 120.400 0.151 0.000 2.123 20 D HA -0.180 4.455 4.640 -0.008 0.000 0.196 20 D C 2.235 178.496 176.300 -0.065 0.000 0.992 20 D CA 1.647 55.684 54.000 0.060 0.000 0.833 20 D CB -0.211 40.651 40.800 0.104 0.000 0.954 20 D HN 0.196 nan 8.370 nan 0.000 0.455 21 V N 0.535 120.411 119.914 -0.063 0.000 2.307 21 V HA -0.194 3.922 4.120 -0.008 0.000 0.245 21 V C 2.503 178.487 176.094 -0.183 0.000 1.045 21 V CA 1.782 64.031 62.300 -0.086 0.000 1.024 21 V CB -0.875 30.924 31.823 -0.041 0.000 0.651 21 V HN 0.310 nan 8.190 nan 0.000 0.449 22 A N -0.061 122.582 122.820 -0.295 0.000 1.933 22 A HA -0.102 4.213 4.320 -0.008 0.000 0.218 22 A C 2.355 179.564 177.584 -0.625 0.000 1.175 22 A CA 2.010 53.764 52.037 -0.472 0.000 0.628 22 A CB -0.688 17.950 19.000 -0.603 0.000 0.814 22 A HN 0.581 nan 8.150 nan 0.000 0.444 23 A N -0.511 121.946 122.820 -0.604 0.000 2.014 23 A HA -0.079 4.236 4.320 -0.008 0.000 0.218 23 A C 1.900 179.385 177.584 -0.165 0.000 1.163 23 A CA 1.443 53.170 52.037 -0.516 0.000 0.652 23 A CB -0.315 18.387 19.000 -0.497 0.000 0.808 23 A HN 0.649 nan 8.150 nan 0.000 0.449 24 E N -0.737 119.379 120.200 -0.140 0.000 2.060 24 E HA -0.003 4.343 4.350 -0.008 0.000 0.189 24 E C 1.211 177.812 176.600 0.002 0.000 0.974 24 E CA 1.242 57.621 56.400 -0.036 0.000 0.808 24 E CB 0.084 29.761 29.700 -0.039 0.000 0.768 24 E HN 0.500 nan 8.360 nan 0.000 0.453 25 S N -0.758 114.914 115.700 -0.047 0.000 2.733 25 S HA 0.332 4.797 4.470 -0.008 0.000 0.247 25 S C 0.235 174.815 174.600 -0.035 0.000 1.043 25 S CA 0.166 58.352 58.200 -0.023 0.000 1.066 25 S CB 1.640 64.820 63.200 -0.034 0.000 1.045 25 S HN 0.451 nan 8.310 nan 0.000 0.586 26 G N 1.643 110.376 108.800 -0.112 0.000 2.829 26 G HA2 -0.156 3.799 3.960 -0.008 0.000 0.628 26 G HA3 -0.156 3.799 3.960 -0.008 0.000 0.628 26 G C 0.001 174.758 174.900 -0.239 0.000 1.412 26 G CA -0.516 44.477 45.100 -0.178 0.000 0.864 26 G HN 0.174 nan 8.290 nan 0.000 0.544 27 L N 0.876 121.932 121.223 -0.278 0.000 2.362 27 L HA 0.126 4.461 4.340 -0.008 0.000 0.219 27 L C 2.637 179.493 176.870 -0.023 0.000 1.134 27 L CA 2.576 57.252 54.840 -0.273 0.000 0.807 27 L CB -0.992 40.828 42.059 -0.398 0.000 0.927 27 L HN 0.751 nan 8.230 nan 0.000 0.447 28 E N -1.073 119.118 120.200 -0.015 0.000 2.204 28 E HA -0.122 4.223 4.350 -0.008 0.000 0.195 28 E C 2.049 178.666 176.600 0.027 0.000 0.990 28 E CA 1.091 57.506 56.400 0.025 0.000 0.821 28 E CB -0.615 29.090 29.700 0.008 0.000 0.750 28 E HN 0.430 nan 8.360 nan 0.000 0.477 29 G N 0.021 108.818 108.800 -0.004 0.000 2.985 29 G HA2 0.172 4.127 3.960 -0.008 0.000 0.209 29 G HA3 0.172 4.127 3.960 -0.008 0.000 0.209 29 G C 0.748 175.660 174.900 0.019 0.000 1.165 29 G CA 0.212 45.311 45.100 -0.001 0.000 0.776 29 G HN 0.303 nan 8.290 nan 0.000 0.541 30 A N 1.217 124.072 122.820 0.058 0.000 3.181 30 A HA 0.589 4.904 4.320 -0.008 0.000 0.293 30 A C 1.129 178.858 177.584 0.242 0.000 1.346 30 A CA -0.004 52.102 52.037 0.114 0.000 1.018 30 A CB -0.575 18.430 19.000 0.008 0.000 1.093 30 A HN 0.457 nan 8.150 nan 0.000 0.629 31 S N -0.849 114.932 115.700 0.135 0.000 2.576 31 S HA 0.194 4.659 4.470 -0.008 0.000 0.272 31 S C 1.319 175.983 174.600 0.106 0.000 1.352 31 S CA 0.030 58.286 58.200 0.094 0.000 1.021 31 S CB 0.766 63.997 63.200 0.051 0.000 0.887 31 S HN 0.411 nan 8.310 nan 0.000 0.542 32 V N 2.130 122.093 119.914 0.082 0.000 2.324 32 V HA -0.204 3.911 4.120 -0.008 0.000 0.250 32 V C 2.919 179.068 176.094 0.092 0.000 1.060 32 V CA 2.452 64.813 62.300 0.102 0.000 1.042 32 V CB -1.065 30.810 31.823 0.087 0.000 0.650 32 V HN 0.918 nan 8.190 nan 0.000 0.450 33 R N -0.547 119.993 120.500 0.067 0.000 2.075 33 R HA -0.129 4.206 4.340 -0.008 0.000 0.232 33 R C 2.439 178.772 176.300 0.056 0.000 1.126 33 R CA 1.275 57.408 56.100 0.056 0.000 0.963 33 R CB -0.129 30.195 30.300 0.040 0.000 0.858 33 R HN 0.455 nan 8.270 nan 0.000 0.435 34 E N 0.024 120.257 120.200 0.056 0.000 2.077 34 E HA -0.144 4.202 4.350 -0.008 0.000 0.193 34 E C 2.034 178.670 176.600 0.060 0.000 0.989 34 E CA 1.107 57.538 56.400 0.050 0.000 0.800 34 E CB -0.177 29.549 29.700 0.043 0.000 0.746 34 E HN 0.164 nan 8.360 nan 0.000 0.452 35 V N 1.547 121.511 119.914 0.083 0.000 2.295 35 V HA -0.251 3.864 4.120 -0.008 0.000 0.246 35 V C 2.466 178.617 176.094 0.095 0.000 1.049 35 V CA 1.792 64.150 62.300 0.098 0.000 1.024 35 V CB -0.924 30.981 31.823 0.137 0.000 0.648 35 V HN 0.245 nan 8.190 nan 0.000 0.447 36 A N -0.160 122.718 122.820 0.096 0.000 1.883 36 A HA -0.313 4.002 4.320 -0.008 0.000 0.217 36 A C 2.344 179.965 177.584 0.062 0.000 1.186 36 A CA 2.434 54.521 52.037 0.084 0.000 0.624 36 A CB -0.548 18.500 19.000 0.080 0.000 0.822 36 A HN 0.540 nan 8.150 nan 0.000 0.444 37 K N -0.950 119.482 120.400 0.053 0.000 2.032 37 K HA -0.228 4.087 4.320 -0.008 0.000 0.209 37 K C 2.330 178.954 176.600 0.040 0.000 1.048 37 K CA 1.763 58.074 56.287 0.041 0.000 0.927 37 K CB -0.160 32.361 32.500 0.035 0.000 0.712 37 K HN 0.270 nan 8.250 nan 0.000 0.441 38 R N 0.550 121.077 120.500 0.045 0.000 2.096 38 R HA -0.015 4.321 4.340 -0.008 0.000 0.235 38 R C 1.830 178.158 176.300 0.047 0.000 1.127 38 R CA 1.717 57.843 56.100 0.043 0.000 0.968 38 R CB -0.676 29.651 30.300 0.045 0.000 0.861 38 R HN 0.320 nan 8.270 nan 0.000 0.440 39 A N -0.793 122.060 122.820 0.056 0.000 2.119 39 A HA 0.196 4.512 4.320 -0.008 0.000 0.217 39 A C 1.369 178.977 177.584 0.040 0.000 1.153 39 A CA 0.935 53.004 52.037 0.053 0.000 0.692 39 A CB -0.679 18.361 19.000 0.066 0.000 0.799 39 A HN 0.563 nan 8.150 nan 0.000 0.458 40 G N -0.981 107.841 108.800 0.038 0.000 2.256 40 G HA2 -0.007 3.948 3.960 -0.008 0.000 0.272 40 G HA3 -0.007 3.948 3.960 -0.008 0.000 0.272 40 G C 0.174 175.091 174.900 0.028 0.000 1.076 40 G CA 0.771 45.889 45.100 0.030 0.000 0.882 40 G HN 1.861 nan 8.290 nan 0.000 0.497 41 V N -3.077 116.859 119.914 0.036 0.000 3.141 41 V HA 0.977 5.092 4.120 -0.008 0.000 0.312 41 V C 0.596 176.712 176.094 0.037 0.000 1.157 41 V CA -0.096 62.225 62.300 0.034 0.000 1.041 41 V CB 1.672 33.521 31.823 0.042 0.000 1.071 41 V HN 1.495 nan 8.190 nan 0.000 0.441 42 S N 0.551 116.271 115.700 0.032 0.000 2.603 42 S HA 0.446 4.911 4.470 -0.008 0.000 0.268 42 S C 0.999 175.628 174.600 0.049 0.000 1.317 42 S CA -0.192 58.027 58.200 0.033 0.000 1.012 42 S CB 0.662 63.874 63.200 0.020 0.000 0.926 42 S HN 0.747 nan 8.310 nan 0.000 0.539 43 I N 1.806 122.405 120.570 0.048 0.000 2.194 43 I HA -0.149 4.016 4.170 -0.008 0.000 0.246 43 I C 2.745 178.899 176.117 0.062 0.000 1.093 43 I CA 1.719 63.055 61.300 0.060 0.000 1.355 43 I CB -1.124 36.904 38.000 0.047 0.000 1.046 43 I HN 0.940 nan 8.210 nan 0.000 0.413 44 G N 0.455 109.281 108.800 0.044 0.000 2.469 44 G HA2 -0.303 3.652 3.960 -0.008 0.000 0.219 44 G HA3 -0.303 3.652 3.960 -0.008 0.000 0.219 44 G C 1.862 176.791 174.900 0.048 0.000 1.150 44 G CA 0.938 46.062 45.100 0.038 0.000 0.763 44 G HN 0.520 nan 8.290 nan 0.000 0.561 45 A N 0.013 122.857 122.820 0.039 0.000 1.908 45 A HA 0.008 4.323 4.320 -0.008 0.000 0.218 45 A C 2.633 180.302 177.584 0.141 0.000 1.181 45 A CA 2.108 54.172 52.037 0.046 0.000 0.627 45 A CB -0.638 18.389 19.000 0.045 0.000 0.818 45 A HN 0.313 nan 8.150 nan 0.000 0.445 46 V N -0.222 119.780 119.914 0.146 0.000 2.307 46 V HA -0.300 3.816 4.120 -0.008 0.000 0.245 46 V C 2.553 178.749 176.094 0.170 0.000 1.045 46 V CA 2.177 64.602 62.300 0.208 0.000 1.024 46 V CB -1.014 30.944 31.823 0.225 0.000 0.651 46 V HN 0.655 nan 8.190 nan 0.000 0.449 47 Q N -0.902 118.971 119.800 0.121 0.000 2.291 47 Q HA -0.214 4.121 4.340 -0.008 0.000 0.206 47 Q C 2.265 178.264 176.000 -0.001 0.000 0.976 47 Q CA 1.368 57.218 55.803 0.080 0.000 0.875 47 Q CB -0.335 28.436 28.738 0.055 0.000 0.927 47 Q HN 0.737 nan 8.270 nan 0.000 0.450 48 H N 0.330 119.313 119.070 -0.144 0.000 2.321 48 H HA -0.143 4.408 4.556 -0.008 0.000 0.300 48 H C 1.218 176.274 175.328 -0.454 0.000 1.087 48 H CA 1.940 57.810 56.048 -0.297 0.000 1.319 48 H CB 0.236 29.762 29.762 -0.393 0.000 1.379 48 H HN 0.431 nan 8.280 nan 0.000 0.501 49 H N -1.403 117.525 119.070 -0.236 0.000 2.415 49 H HA 0.079 4.630 4.556 -0.008 0.000 0.297 49 H C -0.082 174.782 175.328 -0.774 0.000 1.048 49 H CA 0.718 56.375 56.048 -0.651 0.000 1.365 49 H CB 0.151 29.261 29.762 -1.087 0.000 1.421 49 H HN 0.113 nan 8.280 nan 0.000 0.533 50 F N -0.366 119.620 119.950 0.059 0.000 2.460 50 F HA 0.317 4.840 4.527 -0.007 0.000 0.341 50 F C 0.970 176.772 175.800 0.004 0.000 1.130 50 F CA -0.788 57.228 58.000 0.027 0.000 0.962 50 F CB 1.975 41.008 39.000 0.055 0.000 1.171 50 F HN -0.123 nan 8.300 nan 0.000 0.436 51 S N 0.628 116.416 115.700 0.147 0.000 2.399 51 S HA -0.054 4.411 4.470 -0.008 0.000 0.231 51 S C 0.851 175.494 174.600 0.071 0.000 1.022 51 S CA 1.484 59.722 58.200 0.064 0.000 0.983 51 S CB -0.218 63.002 63.200 0.034 0.000 0.803 51 S HN 0.793 nan 8.310 nan 0.000 0.480 52 T N -1.711 112.903 114.554 0.099 0.000 2.883 52 T HA 0.467 4.813 4.350 -0.008 0.000 0.301 52 T C 0.217 174.933 174.700 0.026 0.000 1.158 52 T CA -0.944 61.182 62.100 0.044 0.000 1.007 52 T CB 2.118 70.995 68.868 0.015 0.000 1.186 52 T HN -0.062 nan 8.240 nan 0.000 0.499 53 K N 0.320 120.685 120.400 -0.058 0.000 2.209 53 K HA -0.183 4.133 4.320 -0.008 0.000 0.204 53 K C 1.530 177.975 176.600 -0.259 0.000 1.048 53 K CA 1.999 58.181 56.287 -0.176 0.000 0.940 53 K CB -0.348 31.979 32.500 -0.288 0.000 0.729 53 K HN 0.751 nan 8.250 nan 0.000 0.451 54 D N 0.607 120.910 120.400 -0.162 0.000 2.097 54 D HA -0.158 4.478 4.640 -0.008 0.000 0.195 54 D C 0.815 177.122 176.300 0.010 0.000 0.989 54 D CA 0.961 54.911 54.000 -0.083 0.000 0.827 54 D CB 0.114 40.894 40.800 -0.034 0.000 0.966 54 D HN 0.266 nan 8.370 nan 0.000 0.456 58 A N 0.355 123.245 122.820 0.117 0.000 1.877 58 A HA -0.172 4.143 4.320 -0.008 0.000 0.216 58 A C 2.003 179.552 177.584 -0.057 0.000 1.186 58 A CA 1.991 54.017 52.037 -0.019 0.000 0.620 58 A CB -1.233 17.790 19.000 0.038 0.000 0.822 58 A HN 0.324 nan 8.150 nan 0.000 0.443 59 F N 0.919 120.796 119.950 -0.122 0.000 2.126 59 F HA -0.111 4.412 4.527 -0.007 0.000 0.299 59 F C 2.542 178.279 175.800 -0.105 0.000 1.096 59 F CA 1.255 59.209 58.000 -0.076 0.000 1.255 59 F CB -0.352 38.639 39.000 -0.014 0.000 0.997 59 F HN 0.255 nan 8.300 nan 0.000 0.479 60 A N 0.134 122.952 122.820 -0.005 0.000 1.877 60 A HA -0.173 4.142 4.320 -0.008 0.000 0.216 60 A C 2.090 179.516 177.584 -0.264 0.000 1.186 60 A CA 1.696 53.712 52.037 -0.034 0.000 0.620 60 A CB -1.276 17.794 19.000 0.117 0.000 0.822 60 A HN 0.473 nan 8.150 nan 0.000 0.443 61 L N 0.081 120.944 121.223 -0.600 0.000 2.012 61 L HA -0.167 4.168 4.340 -0.008 0.000 0.210 61 L C 2.439 179.053 176.870 -0.426 0.000 1.073 61 L CA 2.098 56.449 54.840 -0.816 0.000 0.748 61 L CB -0.691 40.680 42.059 -1.147 0.000 0.891 61 L HN 0.377 nan 8.230 nan 0.000 0.431 62 R N -1.255 119.022 120.500 -0.372 0.000 2.103 62 R HA -0.166 4.169 4.340 -0.008 0.000 0.242 62 R C 2.070 178.173 176.300 -0.328 0.000 1.142 62 R CA 1.977 57.887 56.100 -0.317 0.000 0.960 62 R CB -0.960 29.143 30.300 -0.329 0.000 0.858 62 R HN 0.432 nan 8.270 nan 0.000 0.439 63 T N 1.524 115.832 114.554 -0.410 0.000 2.746 63 T HA -0.133 4.212 4.350 -0.008 0.000 0.267 63 T C 1.674 176.251 174.700 -0.205 0.000 1.039 63 T CA 1.105 63.011 62.100 -0.322 0.000 1.142 63 T CB -0.209 68.474 68.868 -0.307 0.000 0.866 63 T HN 0.055 nan 8.240 nan 0.000 0.444 64 L N 2.229 123.349 121.223 -0.171 0.000 2.005 64 L HA -0.033 4.302 4.340 -0.008 0.000 0.207 64 L C 2.690 179.501 176.870 -0.099 0.000 1.072 64 L CA 1.596 56.373 54.840 -0.105 0.000 0.744 64 L CB -0.999 41.065 42.059 0.008 0.000 0.895 64 L HN 0.288 nan 8.230 nan 0.000 0.433 65 V N -2.473 117.370 119.914 -0.118 0.000 2.490 65 V HA -0.265 3.850 4.120 -0.008 0.000 0.250 65 V C 2.220 178.263 176.094 -0.086 0.000 1.061 65 V CA 2.069 64.315 62.300 -0.090 0.000 1.064 65 V CB -1.306 30.460 31.823 -0.094 0.000 0.670 65 V HN 0.589 nan 8.190 nan 0.000 0.461 66 D N 0.646 120.979 120.400 -0.111 0.000 2.104 66 D HA -0.222 4.413 4.640 -0.008 0.000 0.194 66 D C 2.143 178.395 176.300 -0.081 0.000 0.994 66 D CA 2.026 55.968 54.000 -0.096 0.000 0.830 66 D CB -0.231 40.499 40.800 -0.117 0.000 0.959 66 D HN 0.522 nan 8.370 nan 0.000 0.452 67 K N -0.292 120.051 120.400 -0.095 0.000 2.032 67 K HA -0.124 4.191 4.320 -0.008 0.000 0.209 67 K C 2.310 178.870 176.600 -0.067 0.000 1.048 67 K CA 1.154 57.388 56.287 -0.088 0.000 0.927 67 K CB -0.211 32.217 32.500 -0.120 0.000 0.712 67 K HN 0.256 nan 8.250 nan 0.000 0.441 68 L N 0.777 121.964 121.223 -0.059 0.000 1.994 68 L HA -0.198 4.137 4.340 -0.008 0.000 0.208 68 L C 2.386 179.233 176.870 -0.039 0.000 1.071 68 L CA 1.176 55.990 54.840 -0.042 0.000 0.745 68 L CB -0.509 41.532 42.059 -0.030 0.000 0.892 68 L HN 0.193 nan 8.230 nan 0.000 0.431 69 L N -0.337 120.862 121.223 -0.041 0.000 2.131 69 L HA -0.190 4.145 4.340 -0.008 0.000 0.210 69 L C 2.861 179.711 176.870 -0.033 0.000 1.092 69 L CA 0.998 55.817 54.840 -0.034 0.000 0.759 69 L CB -0.723 41.318 42.059 -0.032 0.000 0.903 69 L HN 0.258 nan 8.230 nan 0.000 0.435 70 A N 0.070 122.867 122.820 -0.038 0.000 1.933 70 A HA -0.180 4.135 4.320 -0.008 0.000 0.218 70 A C 2.408 179.974 177.584 -0.030 0.000 1.175 70 A CA 1.262 53.279 52.037 -0.033 0.000 0.628 70 A CB -0.391 18.586 19.000 -0.038 0.000 0.814 70 A HN 0.308 nan 8.150 nan 0.000 0.444 71 R N -0.585 119.895 120.500 -0.033 0.000 2.075 71 R HA -0.014 4.321 4.340 -0.008 0.000 0.232 71 R C 2.019 178.303 176.300 -0.028 0.000 1.126 71 R CA 1.310 57.392 56.100 -0.030 0.000 0.963 71 R CB -0.535 29.745 30.300 -0.033 0.000 0.858 71 R HN 0.513 nan 8.270 nan 0.000 0.435 72 L N 0.766 121.971 121.223 -0.030 0.000 2.093 72 L HA -0.143 4.192 4.340 -0.008 0.000 0.208 72 L C 2.627 179.483 176.870 -0.023 0.000 1.085 72 L CA 1.453 56.276 54.840 -0.029 0.000 0.755 72 L CB -0.491 41.549 42.059 -0.032 0.000 0.904 72 L HN 0.274 nan 8.230 nan 0.000 0.435 73 S N -0.913 114.774 115.700 -0.022 0.000 2.453 73 S HA -0.137 4.328 4.470 -0.008 0.000 0.231 73 S C 1.562 176.154 174.600 -0.014 0.000 1.005 73 S CA 0.670 58.860 58.200 -0.017 0.000 0.949 73 S CB -0.207 62.983 63.200 -0.017 0.000 0.774 73 S HN 0.469 nan 8.310 nan 0.000 0.510 74 E N 0.863 121.054 120.200 -0.014 0.000 2.481 74 E HA 0.131 4.476 4.350 -0.008 0.000 0.195 74 E C -0.334 176.262 176.600 -0.007 0.000 1.047 74 E CA -0.081 56.312 56.400 -0.011 0.000 0.867 74 E CB 0.165 29.858 29.700 -0.012 0.000 0.858 74 E HN 0.340 nan 8.360 nan 0.000 0.513 75 V N 3.292 123.201 119.914 -0.008 0.000 2.540 75 V HA -0.080 4.035 4.120 -0.008 0.000 0.297 75 V C 0.440 176.535 176.094 0.001 0.000 1.024 75 V CA 0.445 62.744 62.300 -0.002 0.000 1.105 75 V CB 0.474 32.294 31.823 -0.005 0.000 0.938 75 V HN 0.150 nan 8.190 nan 0.000 0.482 76 E N 5.712 125.916 120.200 0.007 0.000 2.166 76 E HA 0.150 4.495 4.350 -0.008 0.000 0.279 76 E C 0.592 177.197 176.600 0.009 0.000 1.095 76 E CA -0.244 56.160 56.400 0.007 0.000 0.888 76 E CB 0.860 30.566 29.700 0.009 0.000 1.041 76 E HN 0.475 nan 8.360 nan 0.000 0.414 77 R N 2.478 122.981 120.500 0.005 0.000 2.093 77 R HA -0.030 4.305 4.340 -0.008 0.000 0.224 77 R C 1.445 177.749 176.300 0.006 0.000 1.101 77 R CA 0.740 56.843 56.100 0.006 0.000 0.979 77 R CB -0.229 30.071 30.300 0.000 0.000 0.877 77 R HN 0.815 nan 8.270 nan 0.000 0.441 78 G N -0.243 108.560 108.800 0.005 0.000 2.627 78 G HA2 -0.367 3.588 3.960 -0.008 0.000 0.312 78 G HA3 -0.367 3.588 3.960 -0.008 0.000 0.312 78 G C 0.570 175.471 174.900 0.002 0.000 1.299 78 G CA 0.282 45.385 45.100 0.004 0.000 0.989 78 G HN 0.489 nan 8.290 nan 0.000 0.547 79 G N -0.721 108.080 108.800 0.002 0.000 3.377 79 G HA2 0.421 4.376 3.960 -0.008 0.000 0.257 79 G HA3 0.421 4.376 3.960 -0.008 0.000 0.257 79 G C 0.002 174.902 174.900 0.001 0.000 1.038 79 G CA 1.137 46.237 45.100 0.000 0.000 0.809 79 G HN 0.736 nan 8.290 nan 0.000 0.526 80 D N 0.925 121.327 120.400 0.003 0.000 2.461 80 D HA 0.252 4.887 4.640 -0.008 0.000 0.240 80 D C -1.475 174.830 176.300 0.009 0.000 1.094 80 D CA -1.655 52.347 54.000 0.003 0.000 0.868 80 D CB 2.732 43.533 40.800 0.001 0.000 1.062 80 D HN -0.023 nan 8.370 nan 0.000 0.530 81 P HA -0.087 nan 4.420 nan 0.000 0.217 81 P C 1.207 178.520 177.300 0.021 0.000 1.150 81 P CA 0.633 63.739 63.100 0.010 0.000 0.832 81 P CB 0.357 32.059 31.700 0.003 0.000 0.787 82 A N 0.617 123.448 122.820 0.018 0.000 1.902 82 A HA -0.200 4.116 4.320 -0.008 0.000 0.217 82 A C 2.556 180.179 177.584 0.064 0.000 1.181 82 A CA 1.785 53.840 52.037 0.030 0.000 0.623 82 A CB -1.303 17.698 19.000 0.002 0.000 0.818 82 A HN 0.062 nan 8.150 nan 0.000 0.443 83 R N -0.518 120.008 120.500 0.044 0.000 2.073 83 R HA -0.093 4.242 4.340 -0.008 0.000 0.234 83 R C 2.334 178.702 176.300 0.112 0.000 1.134 83 R CA 1.464 57.605 56.100 0.069 0.000 0.952 83 R CB -0.401 29.917 30.300 0.029 0.000 0.850 83 R HN 0.446 nan 8.270 nan 0.000 0.433 84 A N 0.916 123.776 122.820 0.067 0.000 1.902 84 A HA -0.121 4.195 4.320 -0.008 0.000 0.217 84 A C 2.190 179.806 177.584 0.054 0.000 1.181 84 A CA 1.173 53.241 52.037 0.052 0.000 0.623 84 A CB -0.546 18.469 19.000 0.026 0.000 0.818 84 A HN 0.337 nan 8.150 nan 0.000 0.443 85 L N -2.169 119.090 121.223 0.059 0.000 2.046 85 L HA -0.158 4.177 4.340 -0.008 0.000 0.208 85 L C 2.477 179.385 176.870 0.063 0.000 1.077 85 L CA 1.618 56.485 54.840 0.045 0.000 0.747 85 L CB -0.528 41.557 42.059 0.043 0.000 0.896 85 L HN 0.506 nan 8.230 nan 0.000 0.432 86 F N 0.735 120.674 119.950 -0.019 0.000 2.102 86 F HA -0.247 4.269 4.527 -0.018 0.000 0.298 86 F C 2.464 178.257 175.800 -0.012 0.000 1.105 86 F CA 1.371 59.361 58.000 -0.017 0.000 1.239 86 F CB -0.268 38.721 39.000 -0.017 0.000 0.991 86 F HN 0.001 nan 8.300 nan 0.000 0.474 87 A N 0.764 123.653 122.820 0.116 0.000 1.908 87 A HA 0.084 4.399 4.320 -0.008 0.000 0.218 87 A C 1.797 179.337 177.584 -0.074 0.000 1.181 87 A CA 1.138 53.189 52.037 0.024 0.000 0.627 87 A CB -1.588 17.459 19.000 0.078 0.000 0.818 87 A HN 0.491 nan 8.150 nan 0.000 0.445 91 Q N 1.091 120.813 119.800 -0.129 0.000 2.436 91 Q HA 0.229 4.564 4.340 -0.008 0.000 0.209 91 Q C 1.209 177.176 176.000 -0.055 0.000 0.965 91 Q CA 0.789 56.548 55.803 -0.074 0.000 0.910 91 Q CB -0.107 28.596 28.738 -0.058 0.000 0.980 91 Q HN 0.547 nan 8.270 nan 0.000 0.491 92 L N -0.028 121.155 121.223 -0.066 0.000 2.769 92 L HA 0.276 4.611 4.340 -0.008 0.000 0.240 92 L C 0.155 177.001 176.870 -0.040 0.000 1.163 92 L CA -0.055 54.759 54.840 -0.043 0.000 0.962 92 L CB 0.362 42.394 42.059 -0.045 0.000 1.258 92 L HN -0.009 nan 8.230 nan 0.000 0.513 93 L N 1.563 122.755 121.223 -0.052 0.000 2.334 93 L HA 0.410 4.746 4.340 -0.008 0.000 0.276 93 L C -2.031 174.834 176.870 -0.008 0.000 1.014 93 L CA -1.710 53.109 54.840 -0.036 0.000 0.815 93 L CB 2.042 44.066 42.059 -0.057 0.000 1.268 93 L HN -0.205 nan 8.230 nan 0.000 0.428 94 P HA 0.111 nan 4.420 nan 0.000 0.230 94 P C 0.468 177.794 177.300 0.044 0.000 1.791 94 P CA 0.027 63.144 63.100 0.028 0.000 1.020 94 P CB 0.008 31.721 31.700 0.021 0.000 1.977 95 L N 0.426 121.670 121.223 0.035 0.000 2.509 95 L HA 0.083 4.418 4.340 -0.008 0.000 0.222 95 L C 0.678 177.577 176.870 0.048 0.000 1.123 95 L CA 0.614 55.482 54.840 0.046 0.000 0.856 95 L CB -0.389 41.687 42.059 0.027 0.000 0.985 95 L HN 0.277 nan 8.230 nan 0.000 0.456 96 D N -3.829 116.597 120.400 0.043 0.000 2.677 96 D HA 0.074 4.710 4.640 -0.008 0.000 0.298 96 D C 0.532 176.860 176.300 0.047 0.000 1.250 96 D CA -0.625 53.401 54.000 0.043 0.000 0.888 96 D CB 0.776 41.598 40.800 0.037 0.000 1.397 96 D HN -0.318 nan 8.370 nan 0.000 0.461 97 E N 0.267 120.495 120.200 0.047 0.000 2.058 97 E HA -0.133 4.212 4.350 -0.008 0.000 0.194 97 E C 1.930 178.573 176.600 0.072 0.000 0.997 97 E CA 2.356 58.789 56.400 0.054 0.000 0.801 97 E CB -0.761 28.968 29.700 0.049 0.000 0.746 97 E HN 0.519 nan 8.360 nan 0.000 0.450 98 A N 0.558 123.418 122.820 0.067 0.000 1.883 98 A HA -0.193 4.122 4.320 -0.008 0.000 0.217 98 A C 2.266 179.911 177.584 0.101 0.000 1.186 98 A CA 1.876 53.962 52.037 0.083 0.000 0.624 98 A CB -0.490 18.536 19.000 0.043 0.000 0.822 98 A HN 0.221 nan 8.150 nan 0.000 0.444 99 R N -0.936 119.606 120.500 0.069 0.000 2.148 99 R HA -0.018 4.318 4.340 -0.008 0.000 0.223 99 R C 2.510 178.856 176.300 0.076 0.000 1.088 99 R CA 1.024 57.163 56.100 0.066 0.000 0.985 99 R CB -0.247 30.073 30.300 0.034 0.000 0.880 99 R HN 0.542 nan 8.270 nan 0.000 0.451 100 S N 0.692 116.435 115.700 0.072 0.000 2.368 100 S HA -0.103 4.362 4.470 -0.008 0.000 0.224 100 S C 1.848 176.501 174.600 0.088 0.000 1.029 100 S CA 1.047 59.284 58.200 0.062 0.000 0.988 100 S CB 0.082 63.310 63.200 0.046 0.000 0.838 100 S HN 0.254 nan 8.310 nan 0.000 0.462 101 R N 0.665 121.237 120.500 0.120 0.000 2.073 101 R HA -0.058 4.278 4.340 -0.008 0.000 0.234 101 R C 2.433 178.819 176.300 0.144 0.000 1.134 101 R CA 1.781 57.950 56.100 0.116 0.000 0.952 101 R CB -0.380 30.047 30.300 0.210 0.000 0.850 101 R HN 0.543 nan 8.270 nan 0.000 0.433 102 E N 0.575 120.966 120.200 0.319 0.000 2.085 102 E HA -0.200 4.145 4.350 -0.008 0.000 0.194 102 E C 2.094 178.796 176.600 0.169 0.000 0.994 102 E CA 1.242 57.846 56.400 0.339 0.000 0.801 102 E CB -0.144 29.687 29.700 0.218 0.000 0.743 102 E HN 0.380 nan 8.360 nan 0.000 0.453 103 A N 0.864 123.751 122.820 0.111 0.000 1.908 103 A HA -0.271 4.044 4.320 -0.008 0.000 0.218 103 A C 1.972 179.605 177.584 0.082 0.000 1.181 103 A CA 1.918 53.997 52.037 0.071 0.000 0.627 103 A CB -0.882 18.140 19.000 0.036 0.000 0.818 103 A HN 0.437 nan 8.150 nan 0.000 0.445 104 H N -0.717 118.317 119.070 -0.061 0.000 2.293 104 H HA -0.021 4.530 4.556 -0.008 0.000 0.300 104 H C 0.770 176.005 175.328 -0.155 0.000 1.082 104 H CA 1.021 57.001 56.048 -0.115 0.000 1.308 104 H CB -0.083 29.591 29.762 -0.146 0.000 1.375 104 H HN 0.274 nan 8.280 nan 0.000 0.495 108 A N -0.238 122.545 122.820 -0.062 0.000 1.877 108 A HA 0.130 4.445 4.320 -0.008 0.000 0.216 108 A C 1.776 179.268 177.584 -0.153 0.000 1.186 108 A CA 1.961 53.898 52.037 -0.166 0.000 0.620 108 A CB -0.797 17.976 19.000 -0.378 0.000 0.822 108 A HN 0.622 nan 8.150 nan 0.000 0.443 109 F N 0.227 120.135 119.950 -0.069 0.000 2.171 109 F HA -0.062 4.459 4.527 -0.009 0.000 0.300 109 F C 2.779 178.575 175.800 -0.006 0.000 1.090 109 F CA 0.654 58.627 58.000 -0.045 0.000 1.293 109 F CB -0.698 38.266 39.000 -0.061 0.000 1.013 109 F HN 0.261 nan 8.300 nan 0.000 0.486 110 A N -0.235 122.693 122.820 0.180 0.000 1.902 110 A HA -0.140 4.176 4.320 -0.008 0.000 0.217 110 A C 2.407 180.040 177.584 0.081 0.000 1.181 110 A CA 1.972 54.074 52.037 0.108 0.000 0.623 110 A CB -1.222 17.821 19.000 0.072 0.000 0.818 110 A HN 0.172 nan 8.150 nan 0.000 0.443 111 V N -0.106 119.844 119.914 0.060 0.000 2.358 111 V HA -0.215 3.900 4.120 -0.008 0.000 0.246 111 V C 2.642 178.773 176.094 0.061 0.000 1.047 111 V CA 2.120 64.446 62.300 0.044 0.000 1.035 111 V CB -0.749 31.086 31.823 0.021 0.000 0.658 111 V HN 0.580 nan 8.190 nan 0.000 0.452 112 R N -0.002 120.549 120.500 0.086 0.000 2.148 112 R HA -0.100 4.235 4.340 -0.008 0.000 0.227 112 R C 2.256 178.633 176.300 0.127 0.000 1.103 112 R CA 1.269 57.442 56.100 0.122 0.000 0.983 112 R CB -0.349 30.069 30.300 0.196 0.000 0.874 112 R HN 0.516 nan 8.270 nan 0.000 0.451 113 A N 0.689 123.585 122.820 0.128 0.000 2.024 113 A HA -0.137 4.178 4.320 -0.008 0.000 0.220 113 A C 2.242 179.865 177.584 0.065 0.000 1.164 113 A CA 1.579 53.674 52.037 0.096 0.000 0.643 113 A CB -0.474 18.576 19.000 0.084 0.000 0.806 113 A HN 0.461 nan 8.150 nan 0.000 0.451 114 A N -0.562 122.293 122.820 0.057 0.000 2.019 114 A HA -0.054 4.261 4.320 -0.008 0.000 0.219 114 A C 2.130 179.736 177.584 0.037 0.000 1.164 114 A CA 2.270 54.332 52.037 0.041 0.000 0.644 114 A CB -0.741 18.280 19.000 0.034 0.000 0.805 114 A HN 0.887 nan 8.150 nan 0.000 0.449 115 T N -4.882 109.699 114.554 0.045 0.000 3.043 115 T HA 0.360 4.705 4.350 -0.008 0.000 0.272 115 T C 0.351 175.074 174.700 0.039 0.000 0.990 115 T CA 0.543 62.664 62.100 0.036 0.000 0.897 115 T CB 0.005 68.892 68.868 0.031 0.000 1.111 115 T HN 0.280 nan 8.240 nan 0.000 0.529 116 S N 1.877 117.609 115.700 0.053 0.000 2.640 116 S HA 0.520 4.985 4.470 -0.008 0.000 0.320 116 S C -2.232 172.396 174.600 0.046 0.000 1.097 116 S CA -1.453 56.780 58.200 0.055 0.000 1.092 116 S CB 1.648 64.903 63.200 0.092 0.000 0.988 116 S HN -0.077 nan 8.310 nan 0.000 0.470 117 P HA -0.129 nan 4.420 nan 0.000 0.216 117 P C 1.686 178.999 177.300 0.021 0.000 1.150 117 P CA 1.304 64.418 63.100 0.022 0.000 0.837 117 P CB 0.040 31.748 31.700 0.014 0.000 0.786 118 S N -0.524 115.192 115.700 0.027 0.000 2.368 118 S HA -0.136 4.330 4.470 -0.008 0.000 0.225 118 S C 1.958 176.568 174.600 0.017 0.000 1.030 118 S CA 1.192 59.406 58.200 0.023 0.000 0.999 118 S CB -1.706 61.513 63.200 0.032 0.000 0.844 118 S HN 0.071 nan 8.310 nan 0.000 0.459 119 L N 1.609 122.857 121.223 0.041 0.000 2.056 119 L HA -0.005 4.330 4.340 -0.008 0.000 0.207 119 L C 3.232 180.115 176.870 0.022 0.000 1.078 119 L CA 1.087 55.946 54.840 0.032 0.000 0.749 119 L CB -1.004 41.127 42.059 0.119 0.000 0.901 119 L HN 0.451 nan 8.230 nan 0.000 0.433 120 A N 0.392 123.233 122.820 0.034 0.000 1.908 120 A HA -0.289 4.026 4.320 -0.008 0.000 0.218 120 A C 2.210 179.799 177.584 0.009 0.000 1.181 120 A CA 2.153 54.205 52.037 0.026 0.000 0.627 120 A CB -0.516 18.500 19.000 0.026 0.000 0.818 120 A HN 0.454 nan 8.150 nan 0.000 0.445 121 E N 0.217 120.417 120.200 0.001 0.000 2.077 121 E HA -0.139 4.206 4.350 -0.008 0.000 0.193 121 E C 1.654 178.243 176.600 -0.019 0.000 0.989 121 E CA 1.592 57.986 56.400 -0.012 0.000 0.800 121 E CB -0.415 29.276 29.700 -0.013 0.000 0.746 121 E HN 0.637 nan 8.360 nan 0.000 0.452 122 I N -0.033 120.520 120.570 -0.029 0.000 2.252 122 I HA -0.195 3.970 4.170 -0.008 0.000 0.245 122 I C 2.657 178.754 176.117 -0.034 0.000 1.102 122 I CA 1.187 62.458 61.300 -0.049 0.000 1.385 122 I CB -0.265 37.678 38.000 -0.094 0.000 1.064 122 I HN 0.077 nan 8.210 nan 0.000 0.414 123 R N 1.233 121.720 120.500 -0.021 0.000 2.080 123 R HA -0.212 4.123 4.340 -0.008 0.000 0.236 123 R C 2.505 178.818 176.300 0.022 0.000 1.137 123 R CA 1.720 57.822 56.100 0.003 0.000 0.943 123 R CB -0.384 29.929 30.300 0.021 0.000 0.846 123 R HN 0.171 nan 8.270 nan 0.000 0.431 124 R N 0.535 121.049 120.500 0.022 0.000 2.083 124 R HA -0.184 4.151 4.340 -0.008 0.000 0.237 124 R C 2.160 178.501 176.300 0.067 0.000 1.137 124 R CA 2.123 58.247 56.100 0.040 0.000 0.951 124 R CB -0.278 30.030 30.300 0.014 0.000 0.851 124 R HN 0.211 nan 8.270 nan 0.000 0.434 125 K N -0.551 119.869 120.400 0.033 0.000 2.097 125 K HA -0.105 4.210 4.320 -0.008 0.000 0.206 125 K C 1.772 178.437 176.600 0.108 0.000 1.049 125 K CA 1.909 58.228 56.287 0.053 0.000 0.933 125 K CB 0.011 32.512 32.500 0.002 0.000 0.717 125 K HN 0.222 nan 8.250 nan 0.000 0.442 126 T N 1.697 116.285 114.554 0.057 0.000 2.737 126 T HA -0.088 4.258 4.350 -0.008 0.000 0.265 126 T C 1.814 176.547 174.700 0.056 0.000 1.038 126 T CA 1.129 63.252 62.100 0.039 0.000 1.144 126 T CB -0.098 68.772 68.868 0.003 0.000 0.866 126 T HN 0.143 nan 8.240 nan 0.000 0.434 127 L N -0.109 121.154 121.223 0.067 0.000 2.056 127 L HA -0.007 4.328 4.340 -0.008 0.000 0.207 127 L C 2.273 179.190 176.870 0.078 0.000 1.078 127 L CA 1.253 56.127 54.840 0.057 0.000 0.749 127 L CB -0.547 41.547 42.059 0.058 0.000 0.901 127 L HN 0.200 nan 8.230 nan 0.000 0.433 128 F N 0.776 120.718 119.950 -0.012 0.000 2.095 128 F HA -0.265 4.259 4.527 -0.006 0.000 0.298 128 F C 2.471 178.263 175.800 -0.012 0.000 1.104 128 F CA 2.148 60.141 58.000 -0.011 0.000 1.232 128 F CB -0.418 38.576 39.000 -0.010 0.000 0.987 128 F HN -0.068 nan 8.300 nan 0.000 0.475 129 T N 1.415 116.035 114.554 0.110 0.000 2.708 129 T HA -0.176 4.169 4.350 -0.008 0.000 0.266 129 T C 2.105 176.749 174.700 -0.094 0.000 1.037 129 T CA 2.038 64.142 62.100 0.007 0.000 1.146 129 T CB -0.453 68.463 68.868 0.081 0.000 0.865 129 T HN 0.267 nan 8.240 nan 0.000 0.435 130 I N 0.460 120.995 120.570 -0.059 0.000 2.202 130 I HA -0.147 4.018 4.170 -0.008 0.000 0.242 130 I C 2.805 178.859 176.117 -0.105 0.000 1.091 130 I CA 1.287 62.548 61.300 -0.066 0.000 1.368 130 I CB -0.314 37.662 38.000 -0.040 0.000 1.058 130 I HN 0.102 nan 8.210 nan 0.000 0.410 131 R N 0.089 120.510 120.500 -0.132 0.000 2.105 131 R HA -0.139 4.196 4.340 -0.008 0.000 0.239 131 R C 2.330 178.501 176.300 -0.216 0.000 1.135 131 R CA 1.938 57.947 56.100 -0.152 0.000 0.967 131 R CB -0.584 29.632 30.300 -0.140 0.000 0.861 131 R HN 0.347 nan 8.270 nan 0.000 0.442 132 T N -0.269 114.077 114.554 -0.347 0.000 2.684 132 T HA -0.135 4.210 4.350 -0.008 0.000 0.267 132 T C 1.850 176.439 174.700 -0.185 0.000 1.036 132 T CA 1.568 63.459 62.100 -0.348 0.000 1.148 132 T CB -0.497 68.062 68.868 -0.515 0.000 0.863 132 T HN 0.551 nan 8.240 nan 0.000 0.436 133 G N 1.032 109.747 108.800 -0.142 0.000 2.404 133 G HA2 -0.098 3.857 3.960 -0.008 0.000 0.215 133 G HA3 -0.098 3.857 3.960 -0.008 0.000 0.215 133 G C 1.526 176.382 174.900 -0.073 0.000 1.174 133 G CA 0.394 45.442 45.100 -0.087 0.000 0.780 133 G HN 0.427 nan 8.290 nan 0.000 0.537 134 L N 0.704 121.881 121.223 -0.077 0.000 2.056 134 L HA -0.075 4.260 4.340 -0.008 0.000 0.207 134 L C 3.212 180.048 176.870 -0.057 0.000 1.078 134 L CA 1.165 55.970 54.840 -0.058 0.000 0.749 134 L CB -0.358 41.667 42.059 -0.056 0.000 0.901 134 L HN 0.174 nan 8.230 nan 0.000 0.433 135 S N -0.081 115.573 115.700 -0.076 0.000 2.370 135 S HA -0.197 4.268 4.470 -0.008 0.000 0.226 135 S C 2.181 176.749 174.600 -0.054 0.000 1.033 135 S CA 1.226 59.386 58.200 -0.067 0.000 1.011 135 S CB -0.307 62.840 63.200 -0.089 0.000 0.852 135 S HN 0.508 nan 8.310 nan 0.000 0.457 136 A N 1.171 123.956 122.820 -0.059 0.000 1.877 136 A HA -0.063 4.252 4.320 -0.008 0.000 0.216 136 A C 2.354 179.919 177.584 -0.031 0.000 1.186 136 A CA 1.618 53.629 52.037 -0.044 0.000 0.620 136 A CB -0.990 17.983 19.000 -0.045 0.000 0.822 136 A HN 0.339 nan 8.150 nan 0.000 0.443 137 V N 0.160 120.055 119.914 -0.031 0.000 2.287 137 V HA -0.275 3.840 4.120 -0.008 0.000 0.248 137 V C 2.586 178.669 176.094 -0.018 0.000 1.053 137 V CA 2.088 64.375 62.300 -0.022 0.000 1.027 137 V CB -0.756 31.056 31.823 -0.019 0.000 0.646 137 V HN 0.565 nan 8.190 nan 0.000 0.447 138 L N -0.895 120.315 121.223 -0.022 0.000 2.072 138 L HA -0.121 4.214 4.340 -0.008 0.000 0.205 138 L C 2.354 179.214 176.870 -0.017 0.000 1.079 138 L CA 1.507 56.337 54.840 -0.018 0.000 0.752 138 L CB -0.479 41.568 42.059 -0.021 0.000 0.906 138 L HN 0.255 nan 8.230 nan 0.000 0.436 139 I N 0.178 120.736 120.570 -0.020 0.000 2.286 139 I HA -0.208 3.957 4.170 -0.008 0.000 0.248 139 I C 2.524 178.633 176.117 -0.013 0.000 1.115 139 I CA 1.376 62.666 61.300 -0.017 0.000 1.392 139 I CB -0.728 37.261 38.000 -0.019 0.000 1.065 139 I HN 0.266 nan 8.210 nan 0.000 0.418 140 G N 1.407 110.199 108.800 -0.014 0.000 2.498 140 G HA2 -0.156 3.799 3.960 -0.008 0.000 0.219 140 G HA3 -0.156 3.799 3.960 -0.008 0.000 0.219 140 G C 1.361 176.256 174.900 -0.009 0.000 1.119 140 G CA 0.789 45.882 45.100 -0.011 0.000 0.766 140 G HN 0.662 nan 8.290 nan 0.000 0.552 141 I N -4.213 116.352 120.570 -0.009 0.000 3.947 141 I HA 0.529 4.695 4.170 -0.008 0.000 0.327 141 I C 1.063 177.175 176.117 -0.007 0.000 1.519 141 I CA -0.047 61.248 61.300 -0.007 0.000 1.122 141 I CB 0.277 38.273 38.000 -0.007 0.000 1.146 141 I HN 0.050 nan 8.210 nan 0.000 0.442 142 G N 2.086 110.882 108.800 -0.008 0.000 2.273 142 G HA2 -0.244 3.711 3.960 -0.008 0.000 0.280 142 G HA3 -0.244 3.711 3.960 -0.008 0.000 0.280 142 G C 0.106 175.001 174.900 -0.007 0.000 1.047 142 G CA 0.530 45.626 45.100 -0.007 0.000 0.869 142 G HN 0.494 nan 8.290 nan 0.000 0.502 143 T N 1.933 116.482 114.554 -0.009 0.000 2.870 143 T HA 0.418 4.763 4.350 -0.008 0.000 0.300 143 T C -1.676 173.019 174.700 -0.008 0.000 0.989 143 T CA -0.349 61.745 62.100 -0.009 0.000 1.139 143 T CB 1.322 70.184 68.868 -0.010 0.000 0.920 143 T HN 0.196 nan 8.240 nan 0.000 0.537 144 P HA 0.111 nan 4.420 nan 0.000 0.268 144 P C 0.275 177.571 177.300 -0.007 0.000 1.205 144 P CA -0.060 63.036 63.100 -0.006 0.000 0.771 144 P CB 0.306 32.004 31.700 -0.005 0.000 0.858 145 E N 0.746 120.942 120.200 -0.006 0.000 2.328 145 E HA -0.309 4.037 4.350 -0.008 0.000 0.233 145 E C 1.192 177.786 176.600 -0.010 0.000 1.219 145 E CA 0.857 57.253 56.400 -0.006 0.000 0.717 145 E CB -1.569 28.128 29.700 -0.005 0.000 1.210 145 E HN 0.601 nan 8.360 nan 0.000 0.381 146 A N 0.816 123.629 122.820 -0.012 0.000 1.892 146 A HA -0.295 4.020 4.320 -0.008 0.000 0.218 146 A C 2.139 179.710 177.584 -0.022 0.000 1.188 146 A CA 2.317 54.344 52.037 -0.017 0.000 0.631 146 A CB -0.354 18.635 19.000 -0.018 0.000 0.822 146 A HN 0.495 nan 8.150 nan 0.000 0.447 147 E N -0.581 119.606 120.200 -0.023 0.000 2.106 147 E HA -0.104 4.242 4.350 -0.008 0.000 0.192 147 E C 1.684 178.269 176.600 -0.024 0.000 0.984 147 E CA 2.040 58.422 56.400 -0.030 0.000 0.806 147 E CB -1.142 28.541 29.700 -0.029 0.000 0.750 147 E HN 0.397 nan 8.360 nan 0.000 0.458 148 T N 0.400 114.946 114.554 -0.014 0.000 2.777 148 T HA -0.034 4.312 4.350 -0.008 0.000 0.266 148 T C 1.785 176.478 174.700 -0.012 0.000 1.040 148 T CA 1.369 63.463 62.100 -0.010 0.000 1.141 148 T CB -0.204 68.661 68.868 -0.004 0.000 0.868 148 T HN 0.192 nan 8.240 nan 0.000 0.444 149 R N 1.010 121.502 120.500 -0.013 0.000 2.096 149 R HA 0.016 4.351 4.340 -0.008 0.000 0.235 149 R C 2.818 179.108 176.300 -0.018 0.000 1.127 149 R CA 1.183 57.275 56.100 -0.013 0.000 0.968 149 R CB -0.497 29.796 30.300 -0.012 0.000 0.861 149 R HN 0.363 nan 8.270 nan 0.000 0.440 150 A N 1.559 124.364 122.820 -0.025 0.000 1.865 150 A HA -0.189 4.126 4.320 -0.008 0.000 0.217 150 A C 2.431 179.996 177.584 -0.031 0.000 1.191 150 A CA 1.905 53.922 52.037 -0.033 0.000 0.623 150 A CB -0.788 18.183 19.000 -0.049 0.000 0.826 150 A HN 0.403 nan 8.150 nan 0.000 0.444 151 A N -0.432 122.372 122.820 -0.027 0.000 1.908 151 A HA -0.092 4.223 4.320 -0.008 0.000 0.218 151 A C 2.203 179.780 177.584 -0.012 0.000 1.181 151 A CA 1.633 53.659 52.037 -0.018 0.000 0.627 151 A CB -0.660 18.334 19.000 -0.010 0.000 0.818 151 A HN 0.494 nan 8.150 nan 0.000 0.445 152 L N -1.230 119.987 121.223 -0.010 0.000 2.046 152 L HA -0.176 4.160 4.340 -0.008 0.000 0.208 152 L C 2.552 179.416 176.870 -0.010 0.000 1.077 152 L CA 1.115 55.951 54.840 -0.007 0.000 0.747 152 L CB -0.528 41.527 42.059 -0.006 0.000 0.896 152 L HN 0.454 nan 8.230 nan 0.000 0.432 153 L N -0.284 120.930 121.223 -0.014 0.000 2.017 153 L HA -0.217 4.118 4.340 -0.008 0.000 0.208 153 L C 2.311 179.168 176.870 -0.021 0.000 1.073 153 L CA 1.666 56.496 54.840 -0.017 0.000 0.745 153 L CB -0.629 41.419 42.059 -0.019 0.000 0.894 153 L HN 0.114 nan 8.230 nan 0.000 0.432 154 L N -0.108 121.101 121.223 -0.022 0.000 2.046 154 L HA -0.088 4.247 4.340 -0.008 0.000 0.208 154 L C 2.522 179.383 176.870 -0.015 0.000 1.077 154 L CA 2.064 56.891 54.840 -0.022 0.000 0.747 154 L CB -1.220 40.825 42.059 -0.022 0.000 0.896 154 L HN 0.314 nan 8.230 nan 0.000 0.432 155 A N -1.789 121.026 122.820 -0.009 0.000 1.933 155 A HA -0.214 4.101 4.320 -0.008 0.000 0.218 155 A C 2.258 179.839 177.584 -0.004 0.000 1.175 155 A CA 2.260 54.294 52.037 -0.004 0.000 0.628 155 A CB -1.153 17.847 19.000 0.000 0.000 0.814 155 A HN 0.503 nan 8.150 nan 0.000 0.444 156 T N 0.029 114.580 114.554 -0.006 0.000 2.684 156 T HA -0.168 4.177 4.350 -0.008 0.000 0.267 156 T C 2.035 176.730 174.700 -0.008 0.000 1.036 156 T CA 2.297 64.395 62.100 -0.003 0.000 1.148 156 T CB -0.826 68.037 68.868 -0.007 0.000 0.863 156 T HN 0.668 nan 8.240 nan 0.000 0.436 157 V N 0.964 120.867 119.914 -0.019 0.000 2.358 157 V HA -0.124 3.991 4.120 -0.008 0.000 0.246 157 V C 1.996 178.076 176.094 -0.023 0.000 1.047 157 V CA 1.858 64.141 62.300 -0.028 0.000 1.035 157 V CB -0.853 30.943 31.823 -0.044 0.000 0.658 157 V HN 0.197 nan 8.190 nan 0.000 0.452 158 D N 1.771 122.161 120.400 -0.017 0.000 2.123 158 D HA -0.068 4.568 4.640 -0.008 0.000 0.196 158 D C 2.244 178.531 176.300 -0.022 0.000 0.992 158 D CA 2.031 56.023 54.000 -0.014 0.000 0.833 158 D CB -0.787 40.010 40.800 -0.005 0.000 0.954 158 D HN 0.580 nan 8.370 nan 0.000 0.455 159 G N 0.460 109.250 108.800 -0.017 0.000 2.404 159 G HA2 -0.157 3.798 3.960 -0.008 0.000 0.215 159 G HA3 -0.157 3.798 3.960 -0.008 0.000 0.215 159 G C 1.788 176.662 174.900 -0.044 0.000 1.174 159 G CA 0.167 45.255 45.100 -0.020 0.000 0.780 159 G HN 0.236 nan 8.290 nan 0.000 0.537 160 L N 0.736 121.943 121.223 -0.027 0.000 2.046 160 L HA -0.075 4.260 4.340 -0.008 0.000 0.208 160 L C 3.409 180.194 176.870 -0.142 0.000 1.077 160 L CA 1.030 55.845 54.840 -0.041 0.000 0.747 160 L CB -0.340 41.741 42.059 0.036 0.000 0.896 160 L HN 0.312 nan 8.230 nan 0.000 0.432 161 A N -0.136 122.632 122.820 -0.088 0.000 1.877 161 A HA -0.231 4.084 4.320 -0.008 0.000 0.216 161 A C 2.196 179.701 177.584 -0.132 0.000 1.186 161 A CA 1.663 53.645 52.037 -0.092 0.000 0.620 161 A CB -0.714 18.261 19.000 -0.042 0.000 0.822 161 A HN 0.312 nan 8.150 nan 0.000 0.443 162 L N 0.290 121.447 121.223 -0.110 0.000 2.012 162 L HA -0.201 4.134 4.340 -0.008 0.000 0.210 162 L C 1.647 178.414 176.870 -0.172 0.000 1.073 162 L CA 2.643 57.420 54.840 -0.105 0.000 0.748 162 L CB -0.685 41.336 42.059 -0.064 0.000 0.891 162 L HN 0.372 nan 8.230 nan 0.000 0.431 163 D N -0.214 120.033 120.400 -0.254 0.000 2.144 163 D HA -0.121 4.514 4.640 -0.008 0.000 0.200 163 D C 2.187 178.136 176.300 -0.585 0.000 0.978 163 D CA 1.416 55.193 54.000 -0.373 0.000 0.833 163 D CB -0.268 40.293 40.800 -0.398 0.000 0.961 163 D HN 0.501 nan 8.370 nan 0.000 0.470 164 A N 0.766 123.146 122.820 -0.734 0.000 2.019 164 A HA -0.117 4.198 4.320 -0.008 0.000 0.219 164 A C 2.309 179.775 177.584 -0.196 0.000 1.164 164 A CA 0.555 52.292 52.037 -0.500 0.000 0.644 164 A CB -0.656 18.167 19.000 -0.294 0.000 0.805 164 A HN 0.191 nan 8.150 nan 0.000 0.449 165 I N -0.404 120.051 120.570 -0.191 0.000 2.118 165 I HA -0.280 3.886 4.170 -0.008 0.000 0.241 165 I C 2.622 178.640 176.117 -0.165 0.000 1.070 165 I CA 1.581 62.775 61.300 -0.177 0.000 1.327 165 I CB -0.623 37.262 38.000 -0.191 0.000 1.034 165 I HN 0.420 nan 8.210 nan 0.000 0.405 166 G N -1.073 107.649 108.800 -0.129 0.000 2.494 166 G HA2 -0.064 3.892 3.960 -0.008 0.000 0.216 166 G HA3 -0.064 3.892 3.960 -0.008 0.000 0.216 166 G C 0.924 175.802 174.900 -0.036 0.000 1.140 166 G CA 0.270 45.317 45.100 -0.088 0.000 0.801 166 G HN 0.348 nan 8.290 nan 0.000 0.536 167 S N 1.080 116.785 115.700 0.008 0.000 2.327 167 S HA 0.287 4.752 4.470 -0.008 0.000 0.203 167 S C -1.707 172.981 174.600 0.147 0.000 1.326 167 S CA -0.719 57.535 58.200 0.089 0.000 1.248 167 S CB 1.718 65.029 63.200 0.185 0.000 1.199 167 S HN 0.148 nan 8.310 nan 0.000 0.422 168 P HA -0.106 nan 4.420 nan 0.000 0.218 168 P C 1.373 178.732 177.300 0.097 0.000 1.148 168 P CA 0.962 64.112 63.100 0.084 0.000 0.822 168 P CB 0.136 31.852 31.700 0.027 0.000 0.784 169 A N -0.041 122.812 122.820 0.055 0.000 2.015 169 A HA -0.074 4.241 4.320 -0.008 0.000 0.219 169 A C 2.267 179.849 177.584 -0.002 0.000 1.163 169 A CA 1.064 53.116 52.037 0.025 0.000 0.646 169 A CB -1.353 17.650 19.000 0.005 0.000 0.806 169 A HN 0.171 nan 8.150 nan 0.000 0.448 170 L N -2.344 118.874 121.223 -0.008 0.000 2.558 170 L HA 0.063 4.398 4.340 -0.008 0.000 0.225 170 L C 0.110 176.742 176.870 -0.396 0.000 1.128 170 L CA 0.324 55.052 54.840 -0.187 0.000 0.868 170 L CB -0.116 41.806 42.059 -0.227 0.000 1.006 170 L HN 0.427 nan 8.230 nan 0.000 0.454 171 Y N 1.053 121.315 120.300 -0.063 0.000 2.726 171 Y HA 0.293 4.834 4.550 -0.015 0.000 0.367 171 Y C -1.983 173.967 175.900 0.082 0.000 1.038 171 Y CA -2.537 55.570 58.100 0.011 0.000 1.174 171 Y CB 0.068 38.562 38.460 0.058 0.000 1.265 171 Y HN -0.007 nan 8.280 nan 0.000 0.622 172 P HA 0.093 nan 4.420 nan 0.000 0.272 172 P C -2.251 175.157 177.300 0.180 0.000 1.240 172 P CA -1.447 61.732 63.100 0.132 0.000 0.791 172 P CB 1.266 33.014 31.700 0.081 0.000 0.978 173 P HA -0.185 nan 4.420 nan 0.000 0.216 173 P C 1.507 178.898 177.300 0.152 0.000 1.150 173 P CA 1.639 64.819 63.100 0.132 0.000 0.837 173 P CB -0.202 31.556 31.700 0.098 0.000 0.786 174 E N -0.900 119.385 120.200 0.143 0.000 2.204 174 E HA -0.225 4.120 4.350 -0.008 0.000 0.194 174 E C 1.973 178.672 176.600 0.165 0.000 0.989 174 E CA 1.066 57.548 56.400 0.137 0.000 0.824 174 E CB -1.342 28.414 29.700 0.094 0.000 0.756 174 E HN 0.297 nan 8.360 nan 0.000 0.477 175 Y N 1.884 122.237 120.300 0.090 0.000 2.163 175 Y HA -0.057 4.492 4.550 -0.002 0.000 0.288 175 Y C 2.300 178.302 175.900 0.169 0.000 1.136 175 Y CA 1.423 59.584 58.100 0.102 0.000 1.147 175 Y CB -0.287 38.190 38.460 0.029 0.000 0.987 175 Y HN -0.084 nan 8.280 nan 0.000 0.509 176 L N 0.023 121.345 121.223 0.166 0.000 2.083 176 L HA -0.199 4.136 4.340 -0.008 0.000 0.209 176 L C 2.351 179.241 176.870 0.034 0.000 1.083 176 L CA 1.724 56.625 54.840 0.101 0.000 0.752 176 L CB -0.487 41.681 42.059 0.183 0.000 0.899 176 L HN 0.290 nan 8.230 nan 0.000 0.433 177 E N -1.222 119.048 120.200 0.116 0.000 2.107 177 E HA -0.232 4.113 4.350 -0.008 0.000 0.191 177 E C 2.036 178.783 176.600 0.244 0.000 0.982 177 E CA 0.771 57.327 56.400 0.259 0.000 0.809 177 E CB -0.155 29.771 29.700 0.376 0.000 0.756 177 E HN 0.533 nan 8.360 nan 0.000 0.459 178 H N 0.763 119.838 119.070 0.009 0.000 2.293 178 H HA -0.093 4.468 4.556 0.009 0.000 0.300 178 H C 2.074 177.341 175.328 -0.102 0.000 1.082 178 H CA 1.605 57.615 56.048 -0.063 0.000 1.308 178 H CB 0.095 29.786 29.762 -0.118 0.000 1.375 178 H HN 0.150 nan 8.280 nan 0.000 0.495 179 A N 1.542 124.180 122.820 -0.303 0.000 1.873 179 A HA -0.210 4.105 4.320 -0.008 0.000 0.218 179 A C 2.561 180.052 177.584 -0.154 0.000 1.193 179 A CA 1.827 53.687 52.037 -0.295 0.000 0.629 179 A CB -1.097 17.720 19.000 -0.304 0.000 0.826 179 A HN 0.473 nan 8.150 nan 0.000 0.447 180 L N 0.287 121.477 121.223 -0.055 0.000 2.012 180 L HA -0.204 4.131 4.340 -0.008 0.000 0.210 180 L C 1.973 178.887 176.870 0.074 0.000 1.073 180 L CA 2.968 57.818 54.840 0.018 0.000 0.748 180 L CB -0.806 41.259 42.059 0.011 0.000 0.891 180 L HN 0.502 nan 8.230 nan 0.000 0.431 181 D N -0.767 119.699 120.400 0.110 0.000 2.123 181 D HA -0.215 4.420 4.640 -0.008 0.000 0.196 181 D C 2.144 178.397 176.300 -0.078 0.000 0.992 181 D CA 1.535 55.552 54.000 0.029 0.000 0.833 181 D CB -0.026 40.730 40.800 -0.074 0.000 0.954 181 D HN 0.347 nan 8.370 nan 0.000 0.455 182 I N 0.376 120.835 120.570 -0.186 0.000 2.226 182 I HA -0.210 3.955 4.170 -0.008 0.000 0.245 182 I C 2.362 178.426 176.117 -0.088 0.000 1.100 182 I CA 1.082 62.276 61.300 -0.176 0.000 1.374 182 I CB -1.285 36.553 38.000 -0.269 0.000 1.057 182 I HN 0.218 nan 8.210 nan 0.000 0.413 183 Q N 1.359 121.118 119.800 -0.069 0.000 2.084 183 Q HA -0.152 4.184 4.340 -0.008 0.000 0.202 183 Q C 2.153 178.143 176.000 -0.017 0.000 0.978 183 Q CA 1.738 57.521 55.803 -0.034 0.000 0.844 183 Q CB -0.348 28.375 28.738 -0.025 0.000 0.898 183 Q HN 0.515 nan 8.270 nan 0.000 0.426 184 I N 0.382 120.952 120.570 -0.000 0.000 2.226 184 I HA -0.141 4.024 4.170 -0.008 0.000 0.245 184 I C 1.544 177.659 176.117 -0.003 0.000 1.100 184 I CA 0.611 61.919 61.300 0.014 0.000 1.374 184 I CB -0.951 37.084 38.000 0.057 0.000 1.057 184 I HN 0.296 nan 8.210 nan 0.000 0.413 188 L N 1.767 122.986 121.223 -0.007 0.000 2.558 188 L HA 0.123 4.458 4.340 -0.008 0.000 0.225 188 L C 0.682 177.547 176.870 -0.008 0.000 1.128 188 L CA 0.349 55.185 54.840 -0.007 0.000 0.868 188 L CB -0.093 41.962 42.059 -0.006 0.000 1.006 188 L HN 0.197 nan 8.230 nan 0.000 0.454 189 Q N 0.859 120.654 119.800 -0.009 0.000 2.255 189 Q HA 0.094 4.429 4.340 -0.008 0.000 0.280 189 Q C 1.213 177.209 176.000 -0.007 0.000 1.068 189 Q CA 1.114 56.912 55.803 -0.008 0.000 0.911 189 Q CB 0.695 29.429 28.738 -0.008 0.000 1.157 189 Q HN 0.452 nan 8.270 nan 0.000 0.380 190 G N 1.734 110.530 108.800 -0.006 0.000 2.199 190 G HA2 -0.300 3.655 3.960 -0.008 0.000 0.254 190 G HA3 -0.300 3.655 3.960 -0.008 0.000 0.254 190 G C 0.412 175.308 174.900 -0.006 0.000 0.982 190 G CA 0.101 45.198 45.100 -0.005 0.000 0.632 190 G HN 0.897 nan 8.290 nan 0.000 0.529 191 A N 0.019 122.835 122.820 -0.006 0.000 2.346 191 A HA 0.525 4.840 4.320 -0.008 0.000 0.252 191 A C 0.477 178.057 177.584 -0.006 0.000 1.089 191 A CA 0.645 52.679 52.037 -0.006 0.000 0.797 191 A CB 0.283 19.279 19.000 -0.007 0.000 1.047 191 A HN 0.378 nan 8.150 nan 0.000 0.494 192 D N 0.463 120.859 120.400 -0.006 0.000 2.600 192 D HA 0.346 4.981 4.640 -0.008 0.000 0.226 192 D C -0.177 176.120 176.300 -0.006 0.000 1.119 192 D CA 0.503 54.500 54.000 -0.005 0.000 1.051 192 D CB -0.671 40.126 40.800 -0.005 0.000 1.106 192 D HN 0.581 nan 8.370 nan 0.000 0.491 193 V N -0.451 119.459 119.914 -0.006 0.000 3.181 193 V HA 0.531 4.646 4.120 -0.008 0.000 0.308 193 V C -0.364 175.725 176.094 -0.008 0.000 1.214 193 V CA -0.925 61.370 62.300 -0.007 0.000 1.053 193 V CB 2.002 33.821 31.823 -0.007 0.000 1.069 193 V HN -0.155 nan 8.190 nan 0.000 0.441 194 V N 2.510 122.419 119.914 -0.009 0.000 2.854 194 V HA 0.497 4.612 4.120 -0.008 0.000 0.366 194 V C -1.469 174.618 176.094 -0.011 0.000 1.322 194 V CA -0.242 62.053 62.300 -0.009 0.000 1.243 194 V CB -0.488 31.330 31.823 -0.008 0.000 1.337 194 V HN 1.085 nan 8.190 nan 0.000 0.585 195 P HA 0.000 nan 4.420 nan 0.000 0.216 195 P CA 0.000 63.092 63.100 -0.014 0.000 0.800 195 P CB 0.000 31.689 31.700 -0.018 0.000 0.726