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 2q1z_1_B DATA FIRST_RESID 2 DATA SEQUENCE TIRHHVSDAL LTAYAAGTLS EAFSLVVATH LSLCDECRAR AGALDAVGGS DATA SEQUENCE LMEETAPVAL SEGSLASVMA QLDRQIXXXX XXXXADPRAP APLADYVGRR DATA SEQUENCE LEDVRWRTLG GGVRQAILPT GGEAIARLLW IPGGQAVPDH GHRGLELTLV DATA SEQUENCE LQGAFRDETD RFGAGDIEIA DQELEHTPVA ERGLDCICLA ATD 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.719 174.700 0.031 0.000 1.109 2 T CA 0.000 62.110 62.100 0.017 0.000 1.349 2 T CB 0.000 68.872 68.868 0.007 0.000 0.612 3 I N 2.788 123.392 120.570 0.057 0.000 2.354 3 I HA 0.640 4.810 4.170 -0.000 0.000 0.292 3 I C 1.351 177.460 176.117 -0.013 0.000 0.989 3 I CA -0.564 60.784 61.300 0.079 0.000 1.188 3 I CB 1.571 39.673 38.000 0.170 0.000 1.342 3 I HN 0.905 nan 8.210 nan 0.000 0.457 4 R N 3.481 123.898 120.500 -0.139 0.000 2.419 4 R HA 0.231 4.571 4.340 -0.000 0.000 0.235 4 R C -0.059 175.759 176.300 -0.803 0.000 0.899 4 R CA 0.262 56.117 56.100 -0.408 0.000 1.048 4 R CB -0.261 29.849 30.300 -0.317 0.000 1.182 4 R HN 0.695 nan 8.270 nan 0.000 0.544 5 H N 1.123 119.951 119.070 -0.402 0.000 2.685 5 H HA 0.523 5.079 4.556 -0.000 0.000 0.307 5 H C -0.813 174.376 175.328 -0.233 0.000 1.017 5 H CA -0.686 55.214 56.048 -0.246 0.000 1.237 5 H CB 0.528 30.342 29.762 0.086 0.000 1.409 5 H HN 0.370 nan 8.280 nan 0.000 0.488 6 H N 1.019 120.128 119.070 0.066 0.000 2.525 6 H HA 0.234 4.790 4.556 -0.000 0.000 0.340 6 H C 0.194 175.453 175.328 -0.115 0.000 1.168 6 H CA -1.066 54.994 56.048 0.020 0.000 1.247 6 H CB 1.329 31.149 29.762 0.097 0.000 1.568 6 H HN 0.294 nan 8.280 nan 0.000 0.536 7 V N 2.441 122.341 119.914 -0.023 0.000 2.617 7 V HA -0.065 4.055 4.120 -0.000 0.000 0.304 7 V C 0.946 177.070 176.094 0.051 0.000 1.040 7 V CA 0.020 62.305 62.300 -0.025 0.000 1.149 7 V CB 0.109 31.943 31.823 0.019 0.000 0.914 7 V HN 0.887 nan 8.190 nan 0.000 0.487 8 S N 3.036 118.756 115.700 0.034 0.000 2.589 8 S HA 0.029 4.499 4.470 -0.000 0.000 0.265 8 S C 1.021 175.652 174.600 0.052 0.000 1.342 8 S CA -0.066 58.162 58.200 0.048 0.000 1.005 8 S CB 0.763 63.987 63.200 0.040 0.000 0.909 8 S HN 0.809 nan 8.310 nan 0.000 0.555 9 D N 1.307 121.736 120.400 0.048 0.000 2.117 9 D HA -0.112 4.528 4.640 -0.000 0.000 0.197 9 D C 2.027 178.358 176.300 0.052 0.000 0.987 9 D CA 1.713 55.741 54.000 0.045 0.000 0.829 9 D CB -0.631 40.190 40.800 0.036 0.000 0.961 9 D HN 0.699 nan 8.370 nan 0.000 0.460 10 A N 0.031 122.882 122.820 0.052 0.000 2.015 10 A HA -0.017 4.303 4.320 -0.000 0.000 0.219 10 A C 2.508 180.137 177.584 0.076 0.000 1.163 10 A CA 0.663 52.733 52.037 0.055 0.000 0.646 10 A CB -0.480 18.549 19.000 0.047 0.000 0.806 10 A HN 0.345 nan 8.150 nan 0.000 0.448 11 L N -1.122 120.155 121.223 0.090 0.000 2.270 11 L HA -0.025 4.315 4.340 -0.000 0.000 0.210 11 L C 2.218 179.176 176.870 0.146 0.000 1.104 11 L CA 0.023 54.939 54.840 0.127 0.000 0.804 11 L CB -0.257 41.877 42.059 0.125 0.000 0.937 11 L HN 0.249 nan 8.230 nan 0.000 0.450 12 L N -0.213 121.077 121.223 0.112 0.000 1.994 12 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 12 L C 2.596 179.553 176.870 0.145 0.000 1.071 12 L CA 2.027 56.941 54.840 0.123 0.000 0.745 12 L CB -1.314 40.790 42.059 0.075 0.000 0.892 12 L HN 0.183 nan 8.230 nan 0.000 0.431 13 T N -0.407 114.207 114.554 0.099 0.000 2.759 13 T HA -0.197 4.153 4.350 -0.000 0.000 0.269 13 T C 1.854 176.602 174.700 0.079 0.000 1.042 13 T CA 1.366 63.513 62.100 0.078 0.000 1.140 13 T CB -0.293 68.606 68.868 0.053 0.000 0.864 13 T HN 0.430 nan 8.240 nan 0.000 0.455 14 A N -0.106 122.771 122.820 0.095 0.000 1.970 14 A HA 0.036 4.356 4.320 -0.000 0.000 0.216 14 A C 2.020 179.659 177.584 0.092 0.000 1.170 14 A CA 0.952 53.035 52.037 0.077 0.000 0.645 14 A CB -0.803 18.243 19.000 0.076 0.000 0.816 14 A HN 0.554 nan 8.150 nan 0.000 0.447 15 Y N 0.734 121.063 120.300 0.049 0.000 2.089 15 Y HA -0.126 4.424 4.550 -0.000 0.000 0.282 15 Y C 2.736 178.659 175.900 0.037 0.000 1.139 15 Y CA 1.575 59.705 58.100 0.050 0.000 1.123 15 Y CB -0.676 37.819 38.460 0.057 0.000 0.980 15 Y HN 0.322 nan 8.280 nan 0.000 0.493 16 A N 0.747 123.664 122.820 0.161 0.000 1.896 16 A HA -0.355 3.965 4.320 -0.000 0.000 0.220 16 A C 2.404 179.971 177.584 -0.027 0.000 1.206 16 A CA 2.902 54.980 52.037 0.068 0.000 0.647 16 A CB -1.777 17.278 19.000 0.092 0.000 0.828 16 A HN 0.701 nan 8.150 nan 0.000 0.455 17 A N -2.251 120.558 122.820 -0.018 0.000 2.019 17 A HA 0.299 4.619 4.320 -0.000 0.000 0.219 17 A C 2.233 179.773 177.584 -0.074 0.000 1.164 17 A CA 1.675 53.691 52.037 -0.035 0.000 0.644 17 A CB -1.160 17.832 19.000 -0.014 0.000 0.805 17 A HN 2.243 nan 8.150 nan 0.000 0.449 18 G N -1.635 107.087 108.800 -0.129 0.000 2.143 18 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.248 18 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.248 18 G C 0.664 175.513 174.900 -0.085 0.000 0.991 18 G CA 1.301 46.309 45.100 -0.152 0.000 0.689 18 G HN 1.430 nan 8.290 nan 0.000 0.522 19 T N -2.241 112.280 114.554 -0.054 0.000 3.223 19 T HA 0.650 5.000 4.350 -0.000 0.000 0.259 19 T C 0.419 175.100 174.700 -0.031 0.000 1.015 19 T CA -0.237 61.842 62.100 -0.036 0.000 0.908 19 T CB 0.730 69.582 68.868 -0.027 0.000 1.054 19 T HN 0.346 nan 8.240 nan 0.000 0.567 20 L N 3.238 124.451 121.223 -0.016 0.000 2.325 20 L HA 0.598 4.938 4.340 -0.000 0.000 0.278 20 L C 0.380 177.256 176.870 0.010 0.000 1.023 20 L CA -0.721 54.125 54.840 0.010 0.000 0.811 20 L CB 1.797 43.920 42.059 0.107 0.000 1.249 20 L HN 0.413 nan 8.230 nan 0.000 0.431 21 S N 1.767 117.453 115.700 -0.023 0.000 2.572 21 S HA 0.074 4.544 4.470 -0.000 0.000 0.279 21 S C 1.049 175.711 174.600 0.103 0.000 1.341 21 S CA -0.069 58.137 58.200 0.010 0.000 1.043 21 S CB 0.443 63.615 63.200 -0.048 0.000 0.887 21 S HN 0.754 nan 8.310 nan 0.000 0.516 22 E N 2.244 122.500 120.200 0.093 0.000 2.147 22 E HA -0.278 4.072 4.350 -0.000 0.000 0.199 22 E C 2.066 178.738 176.600 0.119 0.000 1.005 22 E CA 1.466 57.935 56.400 0.116 0.000 0.810 22 E CB -0.536 29.234 29.700 0.116 0.000 0.736 22 E HN 0.883 nan 8.360 nan 0.000 0.460 23 A N 0.193 123.098 122.820 0.141 0.000 1.877 23 A HA -0.167 4.153 4.320 -0.000 0.000 0.216 23 A C 1.884 179.556 177.584 0.146 0.000 1.186 23 A CA 1.387 53.496 52.037 0.121 0.000 0.620 23 A CB -0.824 18.288 19.000 0.187 0.000 0.822 23 A HN 0.349 nan 8.150 nan 0.000 0.443 24 F N 0.768 120.721 119.950 0.005 0.000 2.186 24 F HA -0.078 4.449 4.527 -0.000 0.000 0.299 24 F C 2.801 178.639 175.800 0.063 0.000 1.090 24 F CA 1.322 59.336 58.000 0.022 0.000 1.307 24 F CB -0.523 38.493 39.000 0.028 0.000 1.019 24 F HN 0.139 nan 8.300 nan 0.000 0.489 25 S N 0.228 116.093 115.700 0.275 0.000 2.382 25 S HA -0.166 4.304 4.470 -0.000 0.000 0.228 25 S C 2.028 176.752 174.600 0.208 0.000 1.027 25 S CA 1.152 59.532 58.200 0.301 0.000 0.991 25 S CB -0.588 62.762 63.200 0.251 0.000 0.823 25 S HN 0.331 nan 8.310 nan 0.000 0.469 26 L N 1.900 123.174 121.223 0.085 0.000 2.056 26 L HA 0.005 4.345 4.340 -0.000 0.000 0.207 26 L C 2.092 178.936 176.870 -0.045 0.000 1.078 26 L CA 1.437 56.267 54.840 -0.017 0.000 0.749 26 L CB -0.575 41.346 42.059 -0.231 0.000 0.901 26 L HN 0.110 nan 8.230 nan 0.000 0.433 27 V N -0.995 118.877 119.914 -0.070 0.000 2.295 27 V HA -0.268 3.852 4.120 -0.000 0.000 0.246 27 V C 2.504 178.573 176.094 -0.042 0.000 1.049 27 V CA 1.765 64.014 62.300 -0.083 0.000 1.024 27 V CB -0.753 30.972 31.823 -0.164 0.000 0.648 27 V HN 0.351 nan 8.190 nan 0.000 0.447 28 V N 0.333 120.224 119.914 -0.038 0.000 2.343 28 V HA -0.243 3.877 4.120 -0.000 0.000 0.247 28 V C 2.714 178.722 176.094 -0.144 0.000 1.051 28 V CA 2.094 64.353 62.300 -0.068 0.000 1.036 28 V CB -1.098 30.694 31.823 -0.053 0.000 0.654 28 V HN 0.558 nan 8.190 nan 0.000 0.451 29 A N -0.314 122.412 122.820 -0.157 0.000 1.930 29 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 29 A C 2.373 179.929 177.584 -0.046 0.000 1.175 29 A CA 2.259 54.203 52.037 -0.155 0.000 0.627 29 A CB -0.904 18.126 19.000 0.050 0.000 0.815 29 A HN 0.506 nan 8.150 nan 0.000 0.443 30 T N -1.227 113.327 114.554 -0.000 0.000 2.833 30 T HA -0.158 4.192 4.350 -0.000 0.000 0.269 30 T C 1.824 176.547 174.700 0.038 0.000 1.054 30 T CA 1.842 63.954 62.100 0.020 0.000 1.135 30 T CB -0.386 68.493 68.868 0.020 0.000 0.869 30 T HN 0.775 nan 8.240 nan 0.000 0.466 31 H N 0.942 119.981 119.070 -0.051 0.000 2.428 31 H HA 0.159 4.715 4.556 -0.000 0.000 0.296 31 H C 1.931 177.234 175.328 -0.040 0.000 1.062 31 H CA 0.972 57.001 56.048 -0.031 0.000 1.350 31 H CB -0.401 29.345 29.762 -0.026 0.000 1.403 31 H HN 0.254 nan 8.280 nan 0.000 0.533 32 L N -0.184 120.974 121.223 -0.107 0.000 2.056 32 L HA -0.131 4.209 4.340 -0.000 0.000 0.207 32 L C 2.577 179.369 176.870 -0.130 0.000 1.078 32 L CA 1.352 56.096 54.840 -0.161 0.000 0.749 32 L CB -0.681 41.282 42.059 -0.161 0.000 0.901 32 L HN 0.396 nan 8.230 nan 0.000 0.433 33 S N 0.162 115.814 115.700 -0.080 0.000 2.419 33 S HA -0.120 4.350 4.470 -0.000 0.000 0.233 33 S C 1.858 176.420 174.600 -0.063 0.000 1.016 33 S CA 0.980 59.151 58.200 -0.050 0.000 0.974 33 S CB -0.472 62.721 63.200 -0.013 0.000 0.786 33 S HN 0.383 nan 8.310 nan 0.000 0.492 34 L N -0.077 121.088 121.223 -0.096 0.000 2.416 34 L HA 0.276 4.616 4.340 -0.000 0.000 0.216 34 L C 0.993 177.768 176.870 -0.159 0.000 1.098 34 L CA 0.001 54.784 54.840 -0.096 0.000 0.840 34 L CB 0.309 42.338 42.059 -0.049 0.000 0.981 34 L HN 0.459 nan 8.230 nan 0.000 0.462 35 C N 0.222 119.347 119.300 -0.293 0.000 2.386 35 C HA 0.292 4.752 4.460 -0.000 0.000 0.318 35 C C 1.216 176.080 174.990 -0.211 0.000 1.128 35 C CA -0.893 57.944 59.018 -0.301 0.000 1.438 35 C CB 0.016 27.382 27.740 -0.623 0.000 1.987 35 C HN 0.284 nan 8.230 nan 0.000 0.426 36 D N 1.719 122.044 120.400 -0.125 0.000 2.218 36 D HA -0.130 4.510 4.640 -0.000 0.000 0.204 36 D C 1.882 178.120 176.300 -0.103 0.000 0.976 36 D CA 1.381 55.326 54.000 -0.092 0.000 0.853 36 D CB 0.153 40.917 40.800 -0.060 0.000 0.939 36 D HN 0.873 nan 8.370 nan 0.000 0.481 37 E N 0.015 120.137 120.200 -0.132 0.000 2.038 37 E HA -0.163 4.187 4.350 -0.000 0.000 0.195 37 E C 1.822 178.309 176.600 -0.189 0.000 1.000 37 E CA 1.315 57.605 56.400 -0.183 0.000 0.803 37 E CB -0.529 28.987 29.700 -0.307 0.000 0.750 37 E HN 0.223 nan 8.360 nan 0.000 0.448 38 C N 0.288 119.473 119.300 -0.191 0.000 2.464 38 C HA 0.176 4.636 4.460 -0.000 0.000 0.278 38 C C 2.526 177.467 174.990 -0.082 0.000 1.375 38 C CA 0.209 59.162 59.018 -0.108 0.000 1.761 38 C CB -0.935 26.815 27.740 0.017 0.000 1.944 38 C HN 0.418 nan 8.230 nan 0.000 0.509 39 R N 1.031 121.472 120.500 -0.097 0.000 2.096 39 R HA -0.172 4.168 4.340 -0.000 0.000 0.240 39 R C 2.323 178.600 176.300 -0.039 0.000 1.139 39 R CA 1.866 57.926 56.100 -0.065 0.000 0.952 39 R CB -0.418 29.845 30.300 -0.062 0.000 0.854 39 R HN 0.561 nan 8.270 nan 0.000 0.436 40 A N 0.930 123.721 122.820 -0.048 0.000 1.872 40 A HA -0.129 4.191 4.320 -0.000 0.000 0.214 40 A C 2.073 179.642 177.584 -0.025 0.000 1.187 40 A CA 0.948 52.965 52.037 -0.033 0.000 0.614 40 A CB -0.339 18.636 19.000 -0.042 0.000 0.826 40 A HN 0.234 nan 8.150 nan 0.000 0.442 41 R N -0.383 120.093 120.500 -0.039 0.000 2.113 41 R HA -0.206 4.134 4.340 -0.000 0.000 0.244 41 R C 2.360 178.663 176.300 0.005 0.000 1.142 41 R CA 1.588 57.674 56.100 -0.023 0.000 0.953 41 R CB -0.469 29.808 30.300 -0.039 0.000 0.860 41 R HN 0.526 nan 8.270 nan 0.000 0.438 42 A N 0.292 123.118 122.820 0.010 0.000 1.935 42 A HA 0.047 4.367 4.320 -0.000 0.000 0.214 42 A C 2.356 179.976 177.584 0.060 0.000 1.178 42 A CA 1.167 53.234 52.037 0.050 0.000 0.640 42 A CB -0.678 18.351 19.000 0.048 0.000 0.825 42 A HN 0.448 nan 8.150 nan 0.000 0.447 43 G N -0.505 108.317 108.800 0.036 0.000 2.470 43 G HA2 0.059 4.019 3.960 -0.000 0.000 0.220 43 G HA3 0.059 4.019 3.960 -0.000 0.000 0.220 43 G C 1.480 176.396 174.900 0.027 0.000 1.121 43 G CA 1.246 46.366 45.100 0.034 0.000 0.766 43 G HN 0.725 nan 8.290 nan 0.000 0.553 44 A N 0.074 122.906 122.820 0.021 0.000 1.984 44 A HA 0.324 4.644 4.320 -0.000 0.000 0.214 44 A C 2.183 179.781 177.584 0.023 0.000 1.173 44 A CA 0.570 52.617 52.037 0.017 0.000 0.673 44 A CB -0.151 18.855 19.000 0.009 0.000 0.830 44 A HN 0.252 nan 8.150 nan 0.000 0.453 45 L N 0.428 121.671 121.223 0.033 0.000 2.141 45 L HA -0.115 4.225 4.340 -0.000 0.000 0.209 45 L C 1.675 178.570 176.870 0.041 0.000 1.094 45 L CA 1.695 56.559 54.840 0.040 0.000 0.763 45 L CB -1.238 40.856 42.059 0.058 0.000 0.908 45 L HN 0.345 nan 8.230 nan 0.000 0.437 46 D N -0.245 120.183 120.400 0.047 0.000 2.117 46 D HA -0.128 4.512 4.640 -0.000 0.000 0.197 46 D C 2.222 178.538 176.300 0.026 0.000 0.987 46 D CA 1.409 55.434 54.000 0.041 0.000 0.829 46 D CB 0.089 40.920 40.800 0.051 0.000 0.961 46 D HN 0.256 nan 8.370 nan 0.000 0.460 47 A N 0.831 123.665 122.820 0.023 0.000 1.948 47 A HA -0.199 4.121 4.320 -0.000 0.000 0.220 47 A C 2.560 180.152 177.584 0.014 0.000 1.177 47 A CA 1.515 53.562 52.037 0.016 0.000 0.636 47 A CB -0.832 18.177 19.000 0.014 0.000 0.815 47 A HN 0.161 nan 8.150 nan 0.000 0.449 48 V N -0.234 119.689 119.914 0.015 0.000 2.255 48 V HA -0.221 3.898 4.120 -0.000 0.000 0.247 48 V C 2.839 178.939 176.094 0.010 0.000 1.051 48 V CA 2.164 64.472 62.300 0.013 0.000 1.018 48 V CB -1.530 30.302 31.823 0.014 0.000 0.641 48 V HN 0.620 nan 8.190 nan 0.000 0.445 49 G N -0.298 108.508 108.800 0.011 0.000 2.422 49 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.218 49 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.218 49 G C 1.616 176.519 174.900 0.005 0.000 1.146 49 G CA 0.954 46.057 45.100 0.006 0.000 0.769 49 G HN 0.600 nan 8.290 nan 0.000 0.547 50 G N 0.640 109.444 108.800 0.008 0.000 2.459 50 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.217 50 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.217 50 G C 2.082 176.985 174.900 0.005 0.000 1.183 50 G CA 1.432 46.536 45.100 0.006 0.000 0.776 50 G HN 0.398 nan 8.290 nan 0.000 0.552 51 S N 0.019 115.722 115.700 0.006 0.000 2.387 51 S HA -0.049 4.421 4.470 -0.000 0.000 0.230 51 S C 2.315 176.917 174.600 0.004 0.000 1.035 51 S CA 0.914 59.117 58.200 0.005 0.000 1.014 51 S CB -0.229 62.974 63.200 0.005 0.000 0.836 51 S HN 0.320 nan 8.310 nan 0.000 0.466 52 L N 0.061 121.286 121.223 0.004 0.000 2.109 52 L HA -0.072 4.268 4.340 -0.000 0.000 0.207 52 L C 2.458 179.329 176.870 0.001 0.000 1.086 52 L CA 1.286 56.127 54.840 0.002 0.000 0.760 52 L CB -0.456 41.604 42.059 0.002 0.000 0.910 52 L HN 0.433 nan 8.230 nan 0.000 0.437 53 M N 0.483 120.083 119.600 0.001 0.000 2.099 53 M HA -0.211 4.269 4.480 -0.000 0.000 0.262 53 M C 2.036 178.337 176.300 0.000 0.000 1.067 53 M CA 1.830 57.130 55.300 -0.000 0.000 1.124 53 M CB -0.176 32.424 32.600 -0.000 0.000 1.353 53 M HN 0.026 nan 8.290 nan 0.000 0.410 54 E N 0.383 120.584 120.200 0.001 0.000 2.153 54 E HA -0.184 4.166 4.350 -0.000 0.000 0.194 54 E C 1.490 178.091 176.600 0.001 0.000 0.988 54 E CA 1.525 57.925 56.400 0.001 0.000 0.811 54 E CB -0.212 29.489 29.700 0.002 0.000 0.746 54 E HN 0.577 nan 8.360 nan 0.000 0.466 55 E N -0.115 120.086 120.200 0.001 0.000 2.479 55 E HA 0.065 4.415 4.350 -0.000 0.000 0.193 55 E C -0.208 176.392 176.600 0.000 0.000 1.049 55 E CA 0.161 56.561 56.400 0.001 0.000 0.870 55 E CB 0.225 29.926 29.700 0.001 0.000 0.944 55 E HN 0.096 nan 8.360 nan 0.000 0.492 56 T N 1.824 116.378 114.554 -0.000 0.000 2.853 56 T HA 0.213 4.563 4.350 -0.000 0.000 0.298 56 T C 0.209 174.909 174.700 -0.001 0.000 0.978 56 T CA -0.111 61.988 62.100 -0.001 0.000 1.152 56 T CB 0.785 69.652 68.868 -0.001 0.000 0.914 56 T HN 0.080 nan 8.240 nan 0.000 0.539 57 A N 7.134 129.953 122.820 -0.001 0.000 2.515 57 A HA 0.346 4.666 4.320 -0.000 0.000 0.263 57 A C -1.326 176.258 177.584 -0.001 0.000 1.096 57 A CA -1.184 50.853 52.037 -0.001 0.000 0.769 57 A CB -0.444 18.555 19.000 -0.001 0.000 1.040 57 A HN 0.608 nan 8.150 nan 0.000 0.505 58 P HA 0.185 nan 4.420 nan 0.000 0.267 58 P C -0.703 176.596 177.300 -0.001 0.000 1.200 58 P CA -0.038 63.061 63.100 -0.001 0.000 0.772 58 P CB 0.711 32.411 31.700 -0.001 0.000 0.855 59 V N 2.448 122.361 119.914 -0.002 0.000 2.357 59 V HA 0.400 4.520 4.120 -0.000 0.000 0.284 59 V C 0.683 176.776 176.094 -0.002 0.000 1.018 59 V CA -0.929 61.370 62.300 -0.002 0.000 0.841 59 V CB 1.072 32.893 31.823 -0.002 0.000 0.991 59 V HN 0.830 nan 8.190 nan 0.000 0.437 60 A N 5.873 128.692 122.820 -0.002 0.000 2.561 60 A HA 0.424 4.744 4.320 -0.000 0.000 0.234 60 A C -0.297 177.286 177.584 -0.002 0.000 1.055 60 A CA 0.166 52.202 52.037 -0.001 0.000 0.756 60 A CB -0.079 18.921 19.000 -0.001 0.000 0.986 60 A HN 0.691 nan 8.150 nan 0.000 0.505 61 L N 1.736 122.958 121.223 -0.002 0.000 2.416 61 L HA 0.372 4.712 4.340 -0.000 0.000 0.262 61 L C 1.239 178.108 176.870 -0.002 0.000 1.093 61 L CA 0.354 55.193 54.840 -0.002 0.000 0.801 61 L CB 1.232 43.289 42.059 -0.002 0.000 1.191 61 L HN 0.841 nan 8.230 nan 0.000 0.459 62 S N -0.294 115.405 115.700 -0.002 0.000 2.568 62 S HA 0.065 4.535 4.470 -0.000 0.000 0.282 62 S C 0.121 174.720 174.600 -0.001 0.000 1.338 62 S CA -0.659 57.540 58.200 -0.001 0.000 1.045 62 S CB 0.103 63.302 63.200 -0.002 0.000 0.873 62 S HN 0.595 nan 8.310 nan 0.000 0.516 63 E N 0.674 120.873 120.200 -0.001 0.000 2.608 63 E HA 0.237 4.587 4.350 -0.000 0.000 0.259 63 E C 1.379 177.979 176.600 -0.001 0.000 0.951 63 E CA 1.167 57.566 56.400 -0.001 0.000 0.945 63 E CB -0.296 29.403 29.700 -0.001 0.000 0.916 63 E HN 1.106 nan 8.360 nan 0.000 0.477 64 G N 2.805 111.604 108.800 -0.001 0.000 2.194 64 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.236 64 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.236 64 G C 1.131 176.030 174.900 -0.001 0.000 0.987 64 G CA 0.394 45.494 45.100 -0.001 0.000 0.635 64 G HN 0.549 nan 8.290 nan 0.000 0.520 65 S N -0.244 115.456 115.700 -0.001 0.000 2.370 65 S HA -0.115 4.355 4.470 -0.000 0.000 0.226 65 S C 2.252 176.851 174.600 -0.001 0.000 1.033 65 S CA 1.747 59.947 58.200 -0.001 0.000 1.011 65 S CB -0.183 63.016 63.200 -0.001 0.000 0.852 65 S HN 0.749 nan 8.310 nan 0.000 0.457 66 L N 1.848 123.071 121.223 -0.001 0.000 2.005 66 L HA 0.087 4.427 4.340 -0.000 0.000 0.207 66 L C 2.328 179.198 176.870 -0.001 0.000 1.072 66 L CA 2.056 56.896 54.840 -0.001 0.000 0.744 66 L CB -1.202 40.856 42.059 -0.000 0.000 0.895 66 L HN 0.223 nan 8.230 nan 0.000 0.433 67 A N -1.636 121.184 122.820 -0.001 0.000 1.969 67 A HA -0.180 4.139 4.320 -0.000 0.000 0.218 67 A C 2.510 180.094 177.584 -0.001 0.000 1.169 67 A CA 1.702 53.738 52.037 -0.001 0.000 0.635 67 A CB -1.008 17.992 19.000 -0.001 0.000 0.810 67 A HN 0.552 nan 8.150 nan 0.000 0.445 68 S N -0.682 115.017 115.700 -0.001 0.000 2.383 68 S HA -0.103 4.367 4.470 -0.000 0.000 0.227 68 S C 1.842 176.441 174.600 -0.001 0.000 1.026 68 S CA 1.604 59.804 58.200 -0.001 0.000 0.981 68 S CB -0.344 62.855 63.200 -0.001 0.000 0.818 68 S HN 0.292 nan 8.310 nan 0.000 0.472 69 V N 1.840 121.754 119.914 -0.001 0.000 2.407 69 V HA -0.026 4.094 4.120 -0.000 0.000 0.245 69 V C 2.372 178.465 176.094 -0.001 0.000 1.041 69 V CA 1.705 64.004 62.300 -0.001 0.000 1.040 69 V CB -0.560 31.262 31.823 -0.001 0.000 0.671 69 V HN 0.504 nan 8.190 nan 0.000 0.455 70 M N 0.011 119.611 119.600 -0.000 0.000 2.374 70 M HA -0.078 4.402 4.480 -0.000 0.000 0.264 70 M C 2.209 178.508 176.300 -0.000 0.000 1.067 70 M CA 1.631 56.931 55.300 -0.000 0.000 1.103 70 M CB -0.442 32.158 32.600 -0.000 0.000 1.402 70 M HN 0.401 nan 8.290 nan 0.000 0.444 71 A N 0.119 122.939 122.820 -0.001 0.000 1.968 71 A HA -0.093 4.227 4.320 -0.000 0.000 0.217 71 A C 2.172 179.756 177.584 -0.001 0.000 1.169 71 A CA 1.841 53.878 52.037 -0.001 0.000 0.638 71 A CB -0.789 18.211 19.000 -0.001 0.000 0.812 71 A HN 0.558 nan 8.150 nan 0.000 0.446 72 Q N -0.497 119.302 119.800 -0.001 0.000 2.319 72 Q HA 0.580 4.920 4.340 -0.000 0.000 0.202 72 Q C 0.594 176.594 176.000 -0.001 0.000 0.896 72 Q CA -0.079 55.724 55.803 -0.001 0.000 0.942 72 Q CB -0.751 27.986 28.738 -0.001 0.000 1.083 72 Q HN 0.672 nan 8.270 nan 0.000 0.510 73 L N 3.063 124.286 121.223 -0.000 0.000 2.513 73 L HA 0.071 4.411 4.340 -0.000 0.000 0.272 73 L C -0.017 176.853 176.870 -0.000 0.000 1.187 73 L CA -0.552 54.288 54.840 -0.000 0.000 0.895 73 L CB 0.683 42.742 42.059 0.000 0.000 1.147 73 L HN 0.515 nan 8.230 nan 0.000 0.483 74 D N 4.535 124.935 120.400 0.000 0.000 2.569 74 D HA -0.065 4.575 4.640 -0.000 0.000 0.254 74 D C 0.939 177.239 176.300 0.001 0.000 1.274 74 D CA 0.200 54.200 54.000 0.000 0.000 1.306 74 D CB -0.022 40.778 40.800 0.000 0.000 1.139 74 D HN 0.500 nan 8.370 nan 0.000 0.511 75 R N 0.824 121.324 120.500 0.000 0.000 1.411 75 R HA -0.143 4.197 4.340 -0.000 0.000 0.089 75 R C 1.535 177.835 176.300 0.001 0.000 0.475 75 R CA 1.770 57.871 56.100 0.001 0.000 1.937 75 R CB -0.724 29.576 30.300 0.000 0.000 0.472 75 R HN 0.511 nan 8.270 nan 0.000 0.755 76 Q N 0.545 120.346 119.800 0.001 0.000 3.159 76 Q HA 0.448 4.788 4.340 -0.000 0.000 0.280 76 Q C 0.085 176.086 176.000 0.001 0.000 1.403 76 Q CA 0.627 56.430 55.803 0.001 0.000 0.957 76 Q CB -1.183 27.555 28.738 0.001 0.000 1.729 76 Q HN 0.449 nan 8.270 nan 0.000 0.551 87 D N 3.987 124.413 120.400 0.042 0.000 8.267 87 D HA -0.127 4.512 4.640 -0.000 0.000 0.138 87 D C -0.711 175.615 176.300 0.044 0.000 1.262 87 D CA 0.638 54.668 54.000 0.049 0.000 0.885 87 D CB 0.504 41.342 40.800 0.064 0.000 1.723 87 D HN 0.308 nan 8.370 nan 0.000 0.984 88 P HA -0.154 nan 4.420 nan 0.000 0.227 88 P C 1.168 178.488 177.300 0.033 0.000 1.145 88 P CA 0.825 63.943 63.100 0.031 0.000 0.769 88 P CB 0.208 31.923 31.700 0.025 0.000 0.769 89 R N -0.366 120.159 120.500 0.041 0.000 2.140 89 R HA 0.213 4.553 4.340 -0.000 0.000 0.213 89 R C 0.927 177.259 176.300 0.053 0.000 1.059 89 R CA 0.532 56.659 56.100 0.044 0.000 1.000 89 R CB 0.140 30.470 30.300 0.049 0.000 0.910 89 R HN 0.042 nan 8.270 nan 0.000 0.455 90 A N 2.660 125.516 122.820 0.060 0.000 2.690 90 A HA 0.368 4.688 4.320 -0.000 0.000 0.342 90 A C -2.365 175.253 177.584 0.057 0.000 1.410 90 A CA -1.506 50.571 52.037 0.065 0.000 0.958 90 A CB 0.317 19.364 19.000 0.078 0.000 1.153 90 A HN -0.010 nan 8.150 nan 0.000 0.497 91 P HA 0.700 nan 4.420 nan 0.000 0.310 91 P C 0.799 178.131 177.300 0.055 0.000 1.309 91 P CA 0.844 63.970 63.100 0.044 0.000 0.769 91 P CB 1.059 32.776 31.700 0.030 0.000 1.327 92 A N -0.247 122.602 122.820 0.048 0.000 5.391 92 A HA -0.200 4.120 4.320 -0.000 0.000 0.315 92 A C -1.330 176.306 177.584 0.087 0.000 1.874 92 A CA 1.855 53.926 52.037 0.056 0.000 0.714 92 A CB -3.266 15.760 19.000 0.044 0.000 1.335 92 A HN 0.579 nan 8.150 nan 0.000 0.382 93 P HA 0.230 nan 4.420 nan 0.000 0.261 93 P C 1.430 178.897 177.300 0.278 0.000 1.268 93 P CA 0.804 64.016 63.100 0.186 0.000 0.833 93 P CB 0.070 31.898 31.700 0.213 0.000 1.231 94 L N 0.012 121.342 121.223 0.178 0.000 2.109 94 L HA -0.058 4.282 4.340 -0.000 0.000 0.207 94 L C 2.259 179.254 176.870 0.209 0.000 1.086 94 L CA 1.425 56.375 54.840 0.184 0.000 0.760 94 L CB -0.695 41.411 42.059 0.078 0.000 0.910 94 L HN -0.043 nan 8.230 nan 0.000 0.437 95 A N -0.423 122.478 122.820 0.135 0.000 2.032 95 A HA -0.273 4.047 4.320 -0.000 0.000 0.221 95 A C 1.815 179.445 177.584 0.075 0.000 1.165 95 A CA 2.002 54.095 52.037 0.093 0.000 0.645 95 A CB -0.526 18.513 19.000 0.065 0.000 0.807 95 A HN 0.492 nan 8.150 nan 0.000 0.453 96 D N -1.544 118.908 120.400 0.088 0.000 2.144 96 D HA -0.116 4.524 4.640 -0.000 0.000 0.200 96 D C 1.158 177.375 176.300 -0.138 0.000 0.978 96 D CA 1.283 55.250 54.000 -0.055 0.000 0.833 96 D CB -0.174 40.541 40.800 -0.143 0.000 0.961 96 D HN 0.663 nan 8.370 nan 0.000 0.470 97 Y N -0.260 120.038 120.300 -0.002 0.000 2.511 97 Y HA 0.056 4.606 4.550 -0.000 0.000 0.279 97 Y C 1.997 177.876 175.900 -0.035 0.000 1.157 97 Y CA 0.055 58.145 58.100 -0.017 0.000 1.300 97 Y CB 0.566 39.018 38.460 -0.013 0.000 1.052 97 Y HN -0.187 nan 8.280 nan 0.000 0.529 98 V N -2.121 117.851 119.914 0.097 0.000 3.250 98 V HA 0.290 4.410 4.120 -0.000 0.000 0.240 98 V C 1.275 177.380 176.094 0.019 0.000 1.275 98 V CA 0.652 62.978 62.300 0.043 0.000 1.206 98 V CB 0.309 32.169 31.823 0.062 0.000 0.976 98 V HN 0.329 nan 8.190 nan 0.000 0.467 99 G N 1.513 110.326 108.800 0.022 0.000 2.324 99 G HA2 0.098 4.058 3.960 -0.000 0.000 0.292 99 G HA3 0.098 4.058 3.960 -0.000 0.000 0.292 99 G C 0.309 175.221 174.900 0.019 0.000 1.079 99 G CA 0.877 45.982 45.100 0.008 0.000 1.026 99 G HN 1.639 nan 8.290 nan 0.000 0.506 100 R N -1.754 118.765 120.500 0.032 0.000 1.046 100 R HA 0.592 4.932 4.340 -0.000 0.000 0.427 100 R C 1.294 177.626 176.300 0.052 0.000 1.360 100 R CA 1.503 57.627 56.100 0.040 0.000 1.198 100 R CB -2.014 28.304 30.300 0.031 0.000 3.457 100 R HN 3.253 nan 8.270 nan 0.000 0.507 101 R N 0.256 120.797 120.500 0.069 0.000 1.933 101 R HA 0.107 4.447 4.340 -0.000 0.000 0.367 101 R C 1.096 177.471 176.300 0.126 0.000 1.206 101 R CA 1.522 57.680 56.100 0.096 0.000 1.060 101 R CB -2.105 28.248 30.300 0.088 0.000 3.102 101 R HN 2.247 nan 8.270 nan 0.000 0.490 102 L N 1.478 122.801 121.223 0.167 0.000 2.141 102 L HA 0.011 4.351 4.340 -0.000 0.000 0.209 102 L C 2.206 179.317 176.870 0.402 0.000 1.094 102 L CA 2.608 57.588 54.840 0.235 0.000 0.763 102 L CB 0.098 42.303 42.059 0.243 0.000 0.908 102 L HN 0.891 nan 8.230 nan 0.000 0.437 103 E N -0.516 119.929 120.200 0.408 0.000 2.338 103 E HA -0.072 4.278 4.350 -0.000 0.000 0.197 103 E C -0.043 176.808 176.600 0.419 0.000 1.007 103 E CA 0.621 57.314 56.400 0.488 0.000 0.849 103 E CB -0.219 29.684 29.700 0.339 0.000 0.774 103 E HN 0.406 nan 8.360 nan 0.000 0.506 104 D N 0.791 121.342 120.400 0.252 0.000 2.485 104 D HA 0.174 4.814 4.640 -0.000 0.000 0.229 104 D C -0.169 176.128 176.300 -0.006 0.000 1.101 104 D CA -0.110 53.968 54.000 0.131 0.000 0.906 104 D CB 0.986 41.834 40.800 0.081 0.000 1.019 104 D HN -0.067 nan 8.370 nan 0.000 0.516 105 V N -1.768 118.034 119.914 -0.186 0.000 3.069 105 V HA 0.808 4.928 4.120 -0.000 0.000 0.312 105 V C 0.322 176.183 176.094 -0.388 0.000 1.369 105 V CA -1.360 60.709 62.300 -0.385 0.000 1.047 105 V CB 0.883 32.322 31.823 -0.640 0.000 1.098 105 V HN 0.215 nan 8.190 nan 0.000 0.473 106 R N -0.864 119.417 120.500 -0.365 0.000 2.593 106 R HA 0.476 4.816 4.340 -0.000 0.000 0.282 106 R C -0.815 175.346 176.300 -0.231 0.000 1.300 106 R CA -0.356 55.615 56.100 -0.215 0.000 1.221 106 R CB -0.713 29.510 30.300 -0.127 0.000 1.157 106 R HN 0.711 nan 8.270 nan 0.000 0.555 107 W N 0.306 121.574 121.300 -0.054 0.000 2.251 107 W HA 0.564 5.224 4.660 -0.000 0.000 0.329 107 W C 1.086 177.565 176.519 -0.066 0.000 1.234 107 W CA -0.285 57.016 57.345 -0.073 0.000 1.228 107 W CB 1.306 30.680 29.460 -0.143 0.000 1.135 107 W HN 0.711 nan 8.180 nan 0.000 0.576 108 R N 1.377 122.032 120.500 0.259 0.000 2.435 108 R HA 0.653 4.993 4.340 -0.000 0.000 0.308 108 R C -0.137 176.219 176.300 0.092 0.000 0.975 108 R CA -0.154 56.021 56.100 0.124 0.000 0.867 108 R CB -0.073 30.273 30.300 0.076 0.000 1.171 108 R HN 0.764 nan 8.270 nan 0.000 0.470 109 T N 0.217 114.788 114.554 0.029 0.000 2.870 109 T HA 0.627 4.977 4.350 -0.000 0.000 0.300 109 T C 0.687 175.385 174.700 -0.004 0.000 0.989 109 T CA 0.615 62.703 62.100 -0.021 0.000 1.139 109 T CB 0.357 69.192 68.868 -0.055 0.000 0.920 109 T HN 2.008 nan 8.240 nan 0.000 0.537 110 L N 1.797 123.016 121.223 -0.006 0.000 2.685 110 L HA 0.780 5.120 4.340 -0.000 0.000 0.297 110 L C 0.858 177.726 176.870 -0.002 0.000 1.367 110 L CA 0.175 55.015 54.840 0.001 0.000 0.703 110 L CB -0.135 41.930 42.059 0.010 0.000 1.039 110 L HN 1.351 nan 8.230 nan 0.000 0.529 111 G N -1.727 107.069 108.800 -0.005 0.000 3.462 111 G HA2 0.406 4.366 3.960 -0.000 0.000 0.168 111 G HA3 0.406 4.366 3.960 -0.000 0.000 0.168 111 G C 0.830 175.724 174.900 -0.011 0.000 1.220 111 G CA 0.745 45.838 45.100 -0.012 0.000 0.862 111 G HN 1.409 nan 8.290 nan 0.000 0.812 112 G N 0.735 109.532 108.800 -0.005 0.000 3.090 112 G HA2 0.485 4.444 3.960 -0.000 0.000 0.259 112 G HA3 0.485 4.444 3.960 -0.000 0.000 0.259 112 G C 1.303 176.203 174.900 0.000 0.000 0.797 112 G CA 0.504 45.602 45.100 -0.003 0.000 2.032 112 G HN 1.424 nan 8.290 nan 0.000 0.614 113 G N -1.074 107.725 108.800 -0.002 0.000 2.143 113 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.249 113 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.249 113 G C 0.168 175.085 174.900 0.028 0.000 0.981 113 G CA 0.265 45.371 45.100 0.010 0.000 0.665 113 G HN 1.115 nan 8.290 nan 0.000 0.528 114 V N 0.516 120.437 119.914 0.013 0.000 2.769 114 V HA 0.899 5.019 4.120 -0.000 0.000 0.312 114 V C 0.342 176.430 176.094 -0.011 0.000 1.061 114 V CA -0.723 61.595 62.300 0.031 0.000 0.931 114 V CB 1.847 33.683 31.823 0.021 0.000 1.010 114 V HN 0.694 nan 8.190 nan 0.000 0.433 115 R N 2.735 123.220 120.500 -0.024 0.000 2.795 115 R HA 0.836 5.176 4.340 -0.000 0.000 0.275 115 R C -1.300 175.116 176.300 0.194 0.000 0.981 115 R CA -0.908 55.164 56.100 -0.047 0.000 0.917 115 R CB 2.319 32.399 30.300 -0.367 0.000 1.202 115 R HN 0.830 nan 8.270 nan 0.000 0.469 116 Q N 1.048 121.090 119.800 0.403 0.000 2.416 116 Q HA 0.742 5.082 4.340 -0.000 0.000 0.281 116 Q C -1.883 174.333 176.000 0.360 0.000 1.067 116 Q CA -1.231 54.857 55.803 0.476 0.000 0.809 116 Q CB 2.631 31.486 28.738 0.195 0.000 1.418 116 Q HN 0.729 nan 8.270 nan 0.000 0.411 117 A N 2.934 125.802 122.820 0.081 0.000 2.335 117 A HA 0.591 4.911 4.320 -0.000 0.000 0.304 117 A C -0.801 176.727 177.584 -0.093 0.000 1.118 117 A CA -0.825 51.099 52.037 -0.187 0.000 0.757 117 A CB 0.679 19.301 19.000 -0.630 0.000 1.188 117 A HN 0.743 nan 8.150 nan 0.000 0.460 118 I N 3.686 124.221 120.570 -0.058 0.000 2.322 118 I HA 0.137 4.307 4.170 -0.000 0.000 0.292 118 I C -0.287 175.810 176.117 -0.034 0.000 1.060 118 I CA 0.023 61.304 61.300 -0.032 0.000 1.309 118 I CB 0.667 38.660 38.000 -0.012 0.000 1.415 118 I HN 0.501 nan 8.210 nan 0.000 0.492 119 L N 8.804 130.011 121.223 -0.027 0.000 2.331 119 L HA 0.330 4.670 4.340 -0.000 0.000 0.278 119 L C -2.106 174.805 176.870 0.068 0.000 1.106 119 L CA -1.852 52.997 54.840 0.016 0.000 0.824 119 L CB 0.200 42.241 42.059 -0.030 0.000 1.142 119 L HN 0.325 nan 8.230 nan 0.000 0.443 120 P HA 0.173 nan 4.420 nan 0.000 0.276 120 P C -0.682 176.737 177.300 0.198 0.000 1.253 120 P CA -0.175 62.996 63.100 0.118 0.000 0.766 120 P CB 0.858 32.604 31.700 0.077 0.000 0.845 121 T N -0.291 114.343 114.554 0.134 0.000 2.894 121 T HA 0.689 5.039 4.350 -0.000 0.000 0.309 121 T C 0.264 175.017 174.700 0.089 0.000 1.208 121 T CA -0.851 61.337 62.100 0.147 0.000 1.016 121 T CB 1.498 70.436 68.868 0.117 0.000 1.192 121 T HN 0.294 nan 8.240 nan 0.000 0.491 122 G N -0.189 108.661 108.800 0.084 0.000 2.611 122 G HA2 0.587 4.547 3.960 -0.000 0.000 0.273 122 G HA3 0.587 4.547 3.960 -0.000 0.000 0.273 122 G C 0.778 175.708 174.900 0.050 0.000 1.305 122 G CA 0.103 45.236 45.100 0.054 0.000 1.010 122 G HN 1.974 nan 8.290 nan 0.000 0.509 123 G N -1.224 107.594 108.800 0.031 0.000 2.782 123 G HA2 -0.160 3.800 3.960 -0.000 0.000 0.228 123 G HA3 -0.160 3.800 3.960 -0.000 0.000 0.228 123 G C 0.298 175.209 174.900 0.018 0.000 1.372 123 G CA 0.391 45.503 45.100 0.020 0.000 0.862 123 G HN 0.774 nan 8.290 nan 0.000 0.547 124 E N -0.133 120.070 120.200 0.005 0.000 2.562 124 E HA 0.486 4.836 4.350 -0.000 0.000 0.214 124 E C 1.038 177.650 176.600 0.020 0.000 0.979 124 E CA 0.301 56.705 56.400 0.006 0.000 1.002 124 E CB 1.000 30.693 29.700 -0.012 0.000 1.048 124 E HN 0.934 nan 8.360 nan 0.000 0.488 125 A N 1.380 124.223 122.820 0.037 0.000 2.304 125 A HA 0.547 4.867 4.320 -0.000 0.000 0.301 125 A C -0.243 177.413 177.584 0.121 0.000 1.132 125 A CA -0.501 51.603 52.037 0.112 0.000 0.819 125 A CB 0.255 19.368 19.000 0.188 0.000 1.094 125 A HN 0.070 nan 8.150 nan 0.000 0.492 126 I N 0.898 121.541 120.570 0.121 0.000 2.488 126 I HA 0.578 4.748 4.170 -0.000 0.000 0.299 126 I C 0.541 176.685 176.117 0.045 0.000 0.984 126 I CA -0.010 61.330 61.300 0.068 0.000 1.250 126 I CB 1.892 39.920 38.000 0.047 0.000 1.389 126 I HN 0.638 nan 8.210 nan 0.000 0.488 127 A N 6.058 128.881 122.820 0.006 0.000 2.343 127 A HA 0.910 5.230 4.320 -0.000 0.000 0.308 127 A C -0.527 177.028 177.584 -0.049 0.000 1.092 127 A CA -0.710 51.300 52.037 -0.045 0.000 0.751 127 A CB 0.976 19.919 19.000 -0.094 0.000 1.203 127 A HN 0.811 nan 8.150 nan 0.000 0.452 128 R N 2.252 122.721 120.500 -0.051 0.000 2.698 128 R HA 0.729 5.069 4.340 -0.000 0.000 0.275 128 R C -1.815 174.478 176.300 -0.011 0.000 1.001 128 R CA -0.817 55.266 56.100 -0.029 0.000 0.896 128 R CB 1.228 31.522 30.300 -0.010 0.000 1.218 128 R HN 0.475 nan 8.270 nan 0.000 0.462 129 L N 3.243 124.480 121.223 0.022 0.000 2.305 129 L HA 0.387 4.727 4.340 -0.000 0.000 0.281 129 L C -0.262 176.766 176.870 0.263 0.000 1.085 129 L CA -0.649 54.268 54.840 0.128 0.000 0.813 129 L CB 0.989 43.123 42.059 0.125 0.000 1.157 129 L HN 0.420 nan 8.230 nan 0.000 0.436 130 L N 2.975 124.329 121.223 0.217 0.000 2.344 130 L HA 0.434 4.774 4.340 -0.000 0.000 0.272 130 L C -0.825 176.202 176.870 0.262 0.000 1.035 130 L CA -0.503 54.455 54.840 0.197 0.000 0.807 130 L CB 1.964 44.032 42.059 0.015 0.000 1.237 130 L HN 0.651 nan 8.230 nan 0.000 0.442 131 W N 5.186 126.460 121.300 -0.043 0.000 2.563 131 W HA 0.496 5.156 4.660 -0.000 0.000 0.301 131 W C -1.934 174.490 176.519 -0.159 0.000 1.006 131 W CA -0.853 56.385 57.345 -0.179 0.000 1.382 131 W CB 1.175 30.307 29.460 -0.547 0.000 1.262 131 W HN 0.297 nan 8.180 nan 0.000 0.403 132 I N 8.689 129.188 120.570 -0.118 0.000 2.388 132 I HA 0.283 4.453 4.170 -0.000 0.000 0.281 132 I C -1.791 174.242 176.117 -0.140 0.000 1.046 132 I CA -2.010 59.254 61.300 -0.060 0.000 1.187 132 I CB 1.260 39.215 38.000 -0.074 0.000 1.351 132 I HN 0.009 nan 8.210 nan 0.000 0.472 133 P HA 0.141 nan 4.420 nan 0.000 0.274 133 P C 0.992 178.272 177.300 -0.033 0.000 1.246 133 P CA 0.319 63.393 63.100 -0.044 0.000 0.795 133 P CB 0.855 32.637 31.700 0.136 0.000 1.006 134 G N 1.750 110.529 108.800 -0.036 0.000 2.689 134 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.371 134 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.371 134 G C 0.777 175.673 174.900 -0.006 0.000 1.062 134 G CA 0.790 45.881 45.100 -0.015 0.000 0.873 134 G HN 0.864 nan 8.290 nan 0.000 0.697 135 G N -0.515 108.287 108.800 0.004 0.000 4.637 135 G HA2 0.499 4.459 3.960 -0.000 0.000 0.308 135 G HA3 0.499 4.459 3.960 -0.000 0.000 0.308 135 G C -0.064 174.842 174.900 0.011 0.000 1.377 135 G CA 0.620 45.725 45.100 0.009 0.000 1.176 135 G HN 0.591 nan 8.290 nan 0.000 0.601 136 Q N 0.907 120.714 119.800 0.011 0.000 2.245 136 Q HA 0.727 5.067 4.340 -0.000 0.000 0.256 136 Q C -0.407 175.598 176.000 0.008 0.000 0.942 136 Q CA -0.489 55.321 55.803 0.011 0.000 0.896 136 Q CB 1.773 30.522 28.738 0.018 0.000 1.272 136 Q HN 0.305 nan 8.270 nan 0.000 0.442 137 A N 3.213 126.035 122.820 0.003 0.000 2.318 137 A HA 0.623 4.943 4.320 -0.000 0.000 0.324 137 A C -0.852 176.724 177.584 -0.013 0.000 1.170 137 A CA -0.722 51.312 52.037 -0.006 0.000 0.810 137 A CB 0.893 19.888 19.000 -0.008 0.000 1.198 137 A HN 0.588 nan 8.150 nan 0.000 0.484 138 V N 4.365 124.265 119.914 -0.024 0.000 2.599 138 V HA 0.174 4.294 4.120 -0.000 0.000 0.300 138 V C -1.835 174.264 176.094 0.007 0.000 1.034 138 V CA -0.814 61.494 62.300 0.014 0.000 1.115 138 V CB 0.237 32.099 31.823 0.065 0.000 0.934 138 V HN 0.817 nan 8.190 nan 0.000 0.485 139 P HA 0.131 nan 4.420 nan 0.000 0.276 139 P C -0.535 176.767 177.300 0.004 0.000 1.230 139 P CA -0.400 62.705 63.100 0.009 0.000 0.776 139 P CB 0.454 32.167 31.700 0.022 0.000 0.888 140 D N 2.606 122.926 120.400 -0.134 0.000 2.583 140 D HA -0.121 4.519 4.640 -0.000 0.000 0.232 140 D C -0.505 175.661 176.300 -0.223 0.000 1.128 140 D CA 0.646 54.465 54.000 -0.301 0.000 0.859 140 D CB -0.501 40.190 40.800 -0.183 0.000 1.169 140 D HN 0.516 nan 8.370 nan 0.000 0.481 141 H N -0.258 118.715 119.070 -0.162 0.000 2.823 141 H HA 0.610 5.166 4.556 -0.000 0.000 0.332 141 H C 0.659 175.796 175.328 -0.318 0.000 0.980 141 H CA -1.198 54.740 56.048 -0.183 0.000 1.286 141 H CB 1.084 30.748 29.762 -0.162 0.000 1.541 141 H HN 0.516 nan 8.280 nan 0.000 0.521 142 G N 1.285 109.967 108.800 -0.196 0.000 2.684 142 G HA2 0.266 4.226 3.960 -0.000 0.000 0.255 142 G HA3 0.266 4.226 3.960 -0.000 0.000 0.255 142 G C -0.885 173.763 174.900 -0.420 0.000 1.219 142 G CA -0.523 44.407 45.100 -0.284 0.000 0.901 142 G HN 0.776 nan 8.290 nan 0.000 0.548 143 H N -1.669 117.461 119.070 0.100 0.000 2.529 143 H HA 0.613 5.169 4.556 -0.000 0.000 0.348 143 H C 0.854 176.222 175.328 0.066 0.000 1.079 143 H CA -0.252 55.850 56.048 0.090 0.000 1.198 143 H CB 1.360 31.173 29.762 0.085 0.000 1.521 143 H HN 0.567 nan 8.280 nan 0.000 0.514 144 R N 2.166 122.763 120.500 0.161 0.000 3.541 144 R HA 0.551 4.891 4.340 -0.000 0.000 0.277 144 R C 0.583 176.951 176.300 0.114 0.000 1.539 144 R CA 0.233 56.398 56.100 0.109 0.000 1.338 144 R CB -1.012 29.332 30.300 0.074 0.000 1.343 144 R HN 1.046 nan 8.270 nan 0.000 0.623 145 G N -0.698 108.188 108.800 0.143 0.000 2.339 145 G HA2 0.282 4.242 3.960 -0.000 0.000 0.275 145 G HA3 0.282 4.242 3.960 -0.000 0.000 0.275 145 G C -1.620 173.353 174.900 0.121 0.000 1.323 145 G CA -0.469 44.700 45.100 0.115 0.000 0.927 145 G HN 0.498 nan 8.290 nan 0.000 0.486 146 L N 1.047 122.354 121.223 0.140 0.000 2.439 146 L HA 0.666 5.006 4.340 -0.000 0.000 0.269 146 L C 0.539 177.494 176.870 0.140 0.000 1.179 146 L CA 0.230 55.153 54.840 0.138 0.000 0.828 146 L CB 1.193 43.404 42.059 0.254 0.000 1.106 146 L HN 0.701 nan 8.230 nan 0.000 0.467 147 E N 3.567 123.715 120.200 -0.087 0.000 2.288 147 E HA 0.548 4.898 4.350 -0.000 0.000 0.268 147 E C -1.744 174.697 176.600 -0.265 0.000 0.885 147 E CA -0.713 55.592 56.400 -0.159 0.000 0.767 147 E CB 1.515 31.124 29.700 -0.153 0.000 1.220 147 E HN 0.562 nan 8.360 nan 0.000 0.427 148 L N 2.732 123.754 121.223 -0.335 0.000 2.409 148 L HA 0.481 4.821 4.340 -0.000 0.000 0.272 148 L C -1.184 175.537 176.870 -0.249 0.000 0.980 148 L CA -0.409 54.221 54.840 -0.349 0.000 0.826 148 L CB 2.353 44.093 42.059 -0.532 0.000 1.268 148 L HN 0.570 nan 8.230 nan 0.000 0.407 149 T N 3.679 118.108 114.554 -0.208 0.000 2.881 149 T HA 0.525 4.875 4.350 -0.000 0.000 0.291 149 T C -0.956 173.682 174.700 -0.103 0.000 0.990 149 T CA -0.425 61.593 62.100 -0.137 0.000 0.976 149 T CB 2.013 70.825 68.868 -0.094 0.000 0.970 149 T HN 0.248 nan 8.240 nan 0.000 0.438 150 L N 4.109 125.304 121.223 -0.047 0.000 2.333 150 L HA 0.722 5.062 4.340 -0.000 0.000 0.280 150 L C -0.847 176.062 176.870 0.065 0.000 1.004 150 L CA -0.656 54.188 54.840 0.006 0.000 0.820 150 L CB 1.519 43.582 42.059 0.007 0.000 1.247 150 L HN 0.490 nan 8.230 nan 0.000 0.416 151 V N 6.823 126.803 119.914 0.111 0.000 2.461 151 V HA 0.188 4.308 4.120 -0.000 0.000 0.275 151 V C 0.962 177.107 176.094 0.085 0.000 1.047 151 V CA -0.117 62.258 62.300 0.125 0.000 0.955 151 V CB 1.182 33.103 31.823 0.163 0.000 0.988 151 V HN 0.848 nan 8.190 nan 0.000 0.471 152 L N 2.830 124.089 121.223 0.060 0.000 2.425 152 L HA 0.340 4.680 4.340 -0.000 0.000 0.215 152 L C 0.905 177.789 176.870 0.023 0.000 1.065 152 L CA 0.585 55.453 54.840 0.046 0.000 0.842 152 L CB 0.161 42.250 42.059 0.050 0.000 1.033 152 L HN 0.620 nan 8.230 nan 0.000 0.474 153 Q N -0.575 119.223 119.800 -0.003 0.000 2.389 153 Q HA 0.474 4.814 4.340 -0.000 0.000 0.277 153 Q C 0.099 176.080 176.000 -0.033 0.000 1.082 153 Q CA 0.147 55.929 55.803 -0.035 0.000 0.810 153 Q CB 2.437 31.116 28.738 -0.097 0.000 1.374 153 Q HN 0.165 nan 8.270 nan 0.000 0.422 154 G N 1.666 110.450 108.800 -0.027 0.000 2.566 154 G HA2 -0.075 3.885 3.960 -0.000 0.000 0.280 154 G HA3 -0.075 3.885 3.960 -0.000 0.000 0.280 154 G C -0.618 174.296 174.900 0.023 0.000 1.225 154 G CA -0.028 45.062 45.100 -0.016 0.000 0.966 154 G HN 1.280 nan 8.290 nan 0.000 0.560 155 A N -1.296 121.551 122.820 0.045 0.000 2.610 155 A HA 1.012 5.332 4.320 -0.000 0.000 0.291 155 A C -0.804 176.879 177.584 0.165 0.000 1.086 155 A CA 0.435 52.510 52.037 0.062 0.000 0.677 155 A CB 1.350 20.348 19.000 -0.005 0.000 1.278 155 A HN 2.422 nan 8.150 nan 0.000 0.414 156 F N -1.954 118.026 119.950 0.051 0.000 2.619 156 F HA 0.886 5.413 4.527 -0.000 0.000 0.308 156 F C -0.371 175.490 175.800 0.103 0.000 1.097 156 F CA -0.398 57.638 58.000 0.059 0.000 0.953 156 F CB 0.953 39.985 39.000 0.054 0.000 1.287 156 F HN 1.004 nan 8.300 nan 0.000 0.446 157 R N 0.509 121.139 120.500 0.216 0.000 2.460 157 R HA 0.879 5.219 4.340 -0.000 0.000 0.303 157 R C -0.756 175.724 176.300 0.300 0.000 0.968 157 R CA 0.267 56.437 56.100 0.115 0.000 0.889 157 R CB 0.174 30.503 30.300 0.049 0.000 1.123 157 R HN 1.561 nan 8.270 nan 0.000 0.455 158 D N -0.266 120.293 120.400 0.264 0.000 4.601 158 D HA 0.492 5.132 4.640 -0.000 0.000 0.218 158 D C 1.328 177.783 176.300 0.258 0.000 1.783 158 D CA 1.226 55.436 54.000 0.350 0.000 1.129 158 D CB -0.863 40.349 40.800 0.685 0.000 2.050 158 D HN 1.156 nan 8.370 nan 0.000 0.548 159 E N -1.345 119.061 120.200 0.344 0.000 2.027 159 E HA 0.025 4.375 4.350 -0.000 0.000 0.229 159 E C 2.075 178.740 176.600 0.109 0.000 0.863 159 E CA 4.445 60.973 56.400 0.214 0.000 0.908 159 E CB -1.972 27.865 29.700 0.229 0.000 0.844 159 E HN 1.869 nan 8.360 nan 0.000 0.574 160 T N -0.752 113.839 114.554 0.062 0.000 3.010 160 T HA 0.362 4.712 4.350 -0.000 0.000 0.257 160 T C 0.420 175.071 174.700 -0.081 0.000 1.020 160 T CA 0.754 62.855 62.100 0.002 0.000 0.938 160 T CB 0.335 69.212 68.868 0.015 0.000 1.049 160 T HN 0.415 nan 8.240 nan 0.000 0.522 161 D N 0.013 120.294 120.400 -0.199 0.000 2.531 161 D HA 0.355 4.995 4.640 -0.000 0.000 0.244 161 D C -0.930 174.955 176.300 -0.691 0.000 1.090 161 D CA -0.616 53.098 54.000 -0.476 0.000 0.989 161 D CB 1.949 42.306 40.800 -0.739 0.000 1.433 161 D HN 0.076 nan 8.370 nan 0.000 0.492 162 R N 0.749 120.845 120.500 -0.672 0.000 2.254 162 R HA 0.388 4.728 4.340 -0.000 0.000 0.318 162 R C -1.129 174.593 176.300 -0.963 0.000 1.031 162 R CA -0.332 55.401 56.100 -0.612 0.000 0.905 162 R CB 0.347 30.465 30.300 -0.304 0.000 1.050 162 R HN 0.239 nan 8.270 nan 0.000 0.456 163 F N 2.383 121.980 119.950 -0.587 0.000 2.427 163 F HA 0.435 4.962 4.527 -0.000 0.000 0.348 163 F C 0.929 176.519 175.800 -0.349 0.000 1.125 163 F CA -0.549 57.097 58.000 -0.590 0.000 0.989 163 F CB 2.094 40.558 39.000 -0.893 0.000 1.165 163 F HN 0.579 nan 8.300 nan 0.000 0.442 164 G N 0.911 109.697 108.800 -0.023 0.000 2.820 164 G HA2 0.613 4.573 3.960 -0.000 0.000 0.291 164 G HA3 0.613 4.573 3.960 -0.000 0.000 0.291 164 G C -0.949 173.987 174.900 0.060 0.000 1.323 164 G CA -1.107 43.999 45.100 0.011 0.000 1.055 164 G HN 0.819 nan 8.290 nan 0.000 0.520 165 A N -0.948 121.902 122.820 0.050 0.000 2.526 165 A HA 0.494 4.814 4.320 -0.000 0.000 0.267 165 A C 1.503 179.133 177.584 0.076 0.000 1.095 165 A CA 1.384 53.456 52.037 0.058 0.000 0.775 165 A CB -0.894 18.127 19.000 0.034 0.000 1.036 165 A HN 2.509 nan 8.150 nan 0.000 0.510 166 G N 2.276 111.141 108.800 0.108 0.000 2.278 166 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.210 166 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.210 166 G C -0.020 175.042 174.900 0.271 0.000 1.000 166 G CA 0.087 45.279 45.100 0.153 0.000 0.635 166 G HN 0.717 nan 8.290 nan 0.000 0.495 167 D N 0.437 120.963 120.400 0.210 0.000 2.372 167 D HA 0.472 5.112 4.640 -0.000 0.000 0.243 167 D C 0.029 176.404 176.300 0.125 0.000 1.121 167 D CA 0.340 54.478 54.000 0.230 0.000 0.898 167 D CB 1.843 42.795 40.800 0.253 0.000 1.202 167 D HN 0.312 nan 8.370 nan 0.000 0.428 168 I N 1.365 121.945 120.570 0.017 0.000 2.418 168 I HA 0.088 4.258 4.170 -0.000 0.000 0.287 168 I C -0.187 175.828 176.117 -0.170 0.000 1.008 168 I CA -0.645 60.554 61.300 -0.169 0.000 1.104 168 I CB 1.455 39.205 38.000 -0.416 0.000 1.264 168 I HN 0.232 nan 8.210 nan 0.000 0.438 169 E N 7.970 127.906 120.200 -0.440 0.000 2.259 169 E HA 0.393 4.743 4.350 -0.000 0.000 0.281 169 E C -1.229 175.191 176.600 -0.300 0.000 1.027 169 E CA -0.514 55.536 56.400 -0.583 0.000 0.838 169 E CB 1.069 30.130 29.700 -1.064 0.000 1.066 169 E HN 0.522 nan 8.360 nan 0.000 0.401 170 I N 3.924 124.380 120.570 -0.191 0.000 2.354 170 I HA 0.385 4.555 4.170 -0.000 0.000 0.286 170 I C -0.242 175.767 176.117 -0.182 0.000 1.007 170 I CA -0.587 60.617 61.300 -0.159 0.000 1.167 170 I CB 1.595 39.548 38.000 -0.079 0.000 1.320 170 I HN 0.475 nan 8.210 nan 0.000 0.458 171 A N 4.558 127.214 122.820 -0.274 0.000 2.317 171 A HA 0.554 4.874 4.320 -0.000 0.000 0.327 171 A C -0.652 176.714 177.584 -0.364 0.000 1.178 171 A CA -0.482 51.313 52.037 -0.403 0.000 0.817 171 A CB 1.207 19.773 19.000 -0.724 0.000 1.189 171 A HN 0.671 nan 8.150 nan 0.000 0.489 172 D N -0.225 120.025 120.400 -0.251 0.000 2.469 172 D HA 0.281 4.921 4.640 -0.000 0.000 0.278 172 D C 1.228 177.492 176.300 -0.059 0.000 1.231 172 D CA -0.041 53.893 54.000 -0.111 0.000 1.075 172 D CB 0.700 41.479 40.800 -0.035 0.000 1.121 172 D HN 0.577 nan 8.370 nan 0.000 0.571 173 Q N -0.773 119.053 119.800 0.043 0.000 2.204 173 Q HA -0.018 4.322 4.340 -0.000 0.000 0.198 173 Q C -0.121 175.957 176.000 0.130 0.000 0.946 173 Q CA 0.408 56.281 55.803 0.116 0.000 0.859 173 Q CB 0.277 29.064 28.738 0.081 0.000 0.946 173 Q HN 0.263 nan 8.270 nan 0.000 0.474 174 E N 1.166 121.415 120.200 0.083 0.000 1.892 174 E HA 0.242 4.592 4.350 -0.000 0.000 0.271 174 E C -1.618 175.033 176.600 0.085 0.000 1.146 174 E CA -0.128 56.317 56.400 0.075 0.000 1.096 174 E CB -0.156 29.573 29.700 0.047 0.000 1.155 174 E HN 0.153 nan 8.360 nan 0.000 0.458 175 L N 3.144 124.456 121.223 0.148 0.000 2.737 175 L HA 0.343 4.683 4.340 -0.000 0.000 0.261 175 L C -1.691 175.308 176.870 0.215 0.000 0.949 175 L CA -0.259 54.679 54.840 0.164 0.000 0.952 175 L CB 1.594 43.722 42.059 0.115 0.000 1.337 175 L HN 0.158 nan 8.230 nan 0.000 0.430 176 E N 4.268 124.548 120.200 0.133 0.000 2.134 176 E HA 0.473 4.822 4.350 -0.000 0.000 0.278 176 E C -1.005 175.689 176.600 0.156 0.000 0.959 176 E CA -0.347 56.109 56.400 0.093 0.000 0.783 176 E CB 1.353 31.077 29.700 0.039 0.000 1.095 176 E HN 0.793 nan 8.360 nan 0.000 0.399 177 H N -1.228 117.799 119.070 -0.072 0.000 3.016 177 H HA 0.707 5.263 4.556 -0.000 0.000 0.362 177 H C -1.069 174.122 175.328 -0.228 0.000 1.233 177 H CA -0.937 55.067 56.048 -0.074 0.000 1.124 177 H CB 1.762 31.547 29.762 0.038 0.000 1.850 177 H HN 0.487 nan 8.280 nan 0.000 0.549 178 T N 2.611 116.970 114.554 -0.325 0.000 2.991 178 T HA 0.364 4.714 4.350 -0.000 0.000 0.347 178 T C -2.872 171.692 174.700 -0.227 0.000 1.122 178 T CA -2.080 59.800 62.100 -0.367 0.000 1.062 178 T CB 0.195 68.963 68.868 -0.166 0.000 1.043 178 T HN 0.425 nan 8.240 nan 0.000 0.491 179 P HA 0.494 nan 4.420 nan 0.000 0.277 179 P C -0.084 177.214 177.300 -0.004 0.000 1.354 179 P CA -0.257 62.803 63.100 -0.066 0.000 0.891 179 P CB 0.459 31.964 31.700 -0.324 0.000 1.058 180 V N 3.087 123.069 119.914 0.114 0.000 2.407 180 V HA 0.623 4.743 4.120 -0.000 0.000 0.278 180 V C 0.725 176.911 176.094 0.154 0.000 1.037 180 V CA -1.334 61.018 62.300 0.087 0.000 0.900 180 V CB 0.938 32.798 31.823 0.062 0.000 0.983 180 V HN 0.555 nan 8.190 nan 0.000 0.459 181 A N 4.227 127.105 122.820 0.097 0.000 2.477 181 A HA 0.597 4.917 4.320 -0.000 0.000 0.246 181 A C 0.630 178.261 177.584 0.078 0.000 1.078 181 A CA 0.541 52.644 52.037 0.110 0.000 0.770 181 A CB -0.328 18.691 19.000 0.032 0.000 1.011 181 A HN 1.829 nan 8.150 nan 0.000 0.494 182 E N 0.699 120.947 120.200 0.080 0.000 2.392 182 E HA 0.517 4.867 4.350 -0.000 0.000 0.259 182 E C 0.708 177.317 176.600 0.014 0.000 1.108 182 E CA 0.148 56.569 56.400 0.035 0.000 0.916 182 E CB 0.063 29.775 29.700 0.019 0.000 0.989 182 E HN 1.545 nan 8.360 nan 0.000 0.432 183 R N -0.901 119.602 120.500 0.004 0.000 2.637 183 R HA 0.686 5.026 4.340 -0.000 0.000 0.269 183 R C 1.623 177.917 176.300 -0.010 0.000 1.089 183 R CA 1.049 57.148 56.100 -0.003 0.000 1.177 183 R CB 0.039 30.338 30.300 -0.002 0.000 1.091 183 R HN 2.308 nan 8.270 nan 0.000 0.540 184 G N -2.322 106.470 108.800 -0.013 0.000 3.597 184 G HA2 0.054 4.014 3.960 -0.000 0.000 0.202 184 G HA3 0.054 4.014 3.960 -0.000 0.000 0.202 184 G C 1.440 176.325 174.900 -0.025 0.000 1.702 184 G CA 1.519 46.609 45.100 -0.016 0.000 1.354 184 G HN 1.854 nan 8.290 nan 0.000 0.609 185 L N -0.798 120.402 121.223 -0.039 0.000 2.286 185 L HA 0.655 4.995 4.340 -0.000 0.000 0.203 185 L C 0.943 177.750 176.870 -0.105 0.000 1.068 185 L CA 2.525 57.331 54.840 -0.058 0.000 0.811 185 L CB -0.818 41.208 42.059 -0.054 0.000 0.989 185 L HN 1.118 nan 8.230 nan 0.000 0.467 186 D N -2.285 118.032 120.400 -0.138 0.000 6.964 186 D HA -0.086 4.554 4.640 -0.000 0.000 0.238 186 D C -0.891 175.205 176.300 -0.339 0.000 1.979 186 D CA 0.673 54.511 54.000 -0.270 0.000 1.826 186 D CB -1.163 39.420 40.800 -0.362 0.000 0.681 186 D HN 0.733 nan 8.370 nan 0.000 0.388 187 C N 5.700 124.809 119.300 -0.319 0.000 2.225 187 C HA 0.741 5.201 4.460 -0.000 0.000 0.328 187 C C 0.170 174.988 174.990 -0.287 0.000 1.187 187 C CA -0.490 58.404 59.018 -0.207 0.000 1.665 187 C CB -1.278 26.437 27.740 -0.042 0.000 2.253 187 C HN 0.392 nan 8.230 nan 0.000 0.497 188 I N 6.360 126.790 120.570 -0.234 0.000 2.354 188 I HA 0.470 4.640 4.170 -0.000 0.000 0.292 188 I C 0.155 176.273 176.117 0.001 0.000 0.989 188 I CA -0.091 61.132 61.300 -0.127 0.000 1.188 188 I CB 1.013 38.953 38.000 -0.100 0.000 1.342 188 I HN 0.518 nan 8.210 nan 0.000 0.457 189 C N 5.530 124.855 119.300 0.041 0.000 2.779 189 C HA 0.673 5.133 4.460 -0.000 0.000 0.314 189 C C -0.394 174.622 174.990 0.043 0.000 1.231 189 C CA -0.687 58.352 59.018 0.035 0.000 1.652 189 C CB 1.996 29.724 27.740 -0.021 0.000 2.198 189 C HN 0.624 nan 8.230 nan 0.000 0.483 190 L N 2.396 123.624 121.223 0.009 0.000 2.313 190 L HA 0.815 5.155 4.340 -0.000 0.000 0.283 190 L C -0.037 176.791 176.870 -0.069 0.000 1.013 190 L CA 0.181 55.005 54.840 -0.027 0.000 0.816 190 L CB 0.992 43.027 42.059 -0.041 0.000 1.236 190 L HN 0.887 nan 8.230 nan 0.000 0.419 191 A N 4.104 126.873 122.820 -0.084 0.000 2.384 191 A HA 1.001 5.321 4.320 -0.000 0.000 0.312 191 A C -1.154 176.343 177.584 -0.145 0.000 1.113 191 A CA -0.134 51.832 52.037 -0.117 0.000 0.779 191 A CB 1.685 20.629 19.000 -0.092 0.000 1.307 191 A HN 1.143 nan 8.150 nan 0.000 0.436 192 A N 0.912 123.603 122.820 -0.215 0.000 2.429 192 A HA 0.766 5.086 4.320 -0.000 0.000 0.289 192 A C -0.449 177.019 177.584 -0.193 0.000 1.043 192 A CA -0.317 51.568 52.037 -0.253 0.000 0.722 192 A CB 1.065 19.751 19.000 -0.524 0.000 1.243 192 A HN 1.108 nan 8.150 nan 0.000 0.415 193 T N 1.361 115.970 114.554 0.091 0.000 2.907 193 T HA 0.745 5.095 4.350 -0.000 0.000 0.292 193 T C -0.962 173.951 174.700 0.355 0.000 1.043 193 T CA -0.696 61.542 62.100 0.230 0.000 1.003 193 T CB 1.855 70.805 68.868 0.135 0.000 1.084 193 T HN 0.779 nan 8.240 nan 0.000 0.483 194 D N 0.000 120.580 120.400 0.299 0.000 6.856 194 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 194 D CA 0.000 54.067 54.000 0.112 0.000 0.868 194 D CB 0.000 40.750 40.800 -0.084 0.000 0.688 194 D HN 0.000 nan 8.370 nan 0.000 0.683