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 1hfb_1_E DATA FIRST_RESID 23 DATA SEQUENCE VRILGYDPLA SPALLQVQIP ATPTSLETAK RGRREAIDII TGKDDRVLVI DATA SEQUENCE VGPCSIHDLE AAQEYALRLK KLSDELKGDL SIIMRAYLEK PRTTVGWKGL DATA SEQUENCE INDPDVNNTF NINKGLQSAR QLFVNLTNIG LPIGSEMLDT ISPQYLADLV DATA SEQUENCE SFGAIGARTT ESQLHRELAS GLSFPVGFKN GTDGTLNVAV DACQAAAHSH DATA SEQUENCE HFMGVTKHGV AAITTTKGNE HCFVILRGGK KGTNYDAKSV AEAKAQLPAG DATA SEQUENCE SNGLMIDYSH GNSNKDFRNQ PKVNDVVCEQ IANGENAITG VMIESNINEG DATA SEQUENCE NXXXXXXXXX XXKYGVSITD ACIGWETTED VLRKLAAAVR QRREVN 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 23 V HA 0.000 nan 4.120 nan 0.000 0.244 23 V C 0.000 176.087 176.094 -0.012 0.000 1.182 23 V CA 0.000 62.300 62.300 0.000 0.000 1.235 23 V CB 0.000 31.824 31.823 0.001 0.000 1.184 24 R N 0.147 120.636 120.500 -0.018 0.000 2.397 24 R HA 0.376 4.716 4.340 -0.000 0.000 0.241 24 R C -0.170 176.093 176.300 -0.060 0.000 0.914 24 R CA 0.055 56.134 56.100 -0.034 0.000 1.071 24 R CB 0.832 31.114 30.300 -0.030 0.000 1.116 24 R HN 0.255 nan 8.270 nan 0.000 0.524 25 I N 1.969 122.502 120.570 -0.062 0.000 2.307 25 I HA 0.022 4.192 4.170 -0.000 0.000 0.289 25 I C 1.326 177.376 176.117 -0.112 0.000 1.021 25 I CA -0.324 60.901 61.300 -0.125 0.000 1.224 25 I CB 1.519 39.446 38.000 -0.121 0.000 1.376 25 I HN -0.014 nan 8.210 nan 0.000 0.470 26 L N 5.167 126.307 121.223 -0.139 0.000 2.056 26 L HA 0.119 4.459 4.340 -0.000 0.000 0.207 26 L C 1.027 177.843 176.870 -0.089 0.000 1.078 26 L CA 1.165 55.947 54.840 -0.097 0.000 0.749 26 L CB -0.436 41.564 42.059 -0.099 0.000 0.901 26 L HN 0.795 nan 8.230 nan 0.000 0.433 27 G N -3.025 105.668 108.800 -0.178 0.000 2.322 27 G HA2 0.302 4.261 3.960 -0.000 0.000 0.295 27 G HA3 0.302 4.261 3.960 -0.000 0.000 0.295 27 G C -2.181 172.560 174.900 -0.264 0.000 1.369 27 G CA -0.651 44.387 45.100 -0.104 0.000 0.821 27 G HN -0.101 nan 8.290 nan 0.000 0.536 28 Y N 0.037 120.332 120.300 -0.008 0.000 2.462 28 Y HA 0.627 5.177 4.550 -0.000 0.000 0.346 28 Y C -0.529 175.372 175.900 0.001 0.000 0.976 28 Y CA -0.855 57.242 58.100 -0.005 0.000 1.044 28 Y CB 2.647 41.106 38.460 -0.001 0.000 1.230 28 Y HN 0.348 nan 8.280 nan 0.000 0.455 29 D N 3.066 123.558 120.400 0.154 0.000 2.481 29 D HA 0.335 4.975 4.640 -0.000 0.000 0.244 29 D C -2.437 173.918 176.300 0.091 0.000 1.057 29 D CA -1.320 52.737 54.000 0.096 0.000 0.848 29 D CB 1.725 42.561 40.800 0.059 0.000 1.388 29 D HN 0.321 nan 8.370 nan 0.000 0.475 30 P HA 0.092 nan 4.420 nan 0.000 0.265 30 P C -0.805 176.531 177.300 0.061 0.000 1.187 30 P CA -0.374 62.762 63.100 0.059 0.000 0.766 30 P CB 0.781 32.508 31.700 0.045 0.000 0.820 31 L N 2.086 123.350 121.223 0.068 0.000 2.385 31 L HA 0.646 4.986 4.340 -0.000 0.000 0.273 31 L C -0.531 176.399 176.870 0.100 0.000 0.990 31 L CA -0.986 53.901 54.840 0.079 0.000 0.821 31 L CB 1.799 43.914 42.059 0.093 0.000 1.279 31 L HN 0.569 nan 8.230 nan 0.000 0.412 32 A N 3.133 126.021 122.820 0.114 0.000 2.450 32 A HA 0.541 4.861 4.320 -0.000 0.000 0.255 32 A C 0.433 178.150 177.584 0.222 0.000 1.096 32 A CA 0.243 52.363 52.037 0.138 0.000 0.778 32 A CB -0.224 18.851 19.000 0.126 0.000 1.031 32 A HN 0.971 nan 8.150 nan 0.000 0.494 33 S N 2.763 118.539 115.700 0.128 0.000 2.584 33 S HA 0.237 4.706 4.470 -0.000 0.000 0.270 33 S C -1.962 172.590 174.600 -0.080 0.000 1.346 33 S CA -0.531 57.695 58.200 0.044 0.000 1.018 33 S CB 0.287 63.502 63.200 0.024 0.000 0.899 33 S HN 0.465 nan 8.310 nan 0.000 0.542 34 P HA 0.017 nan 4.420 nan 0.000 0.217 34 P C 1.551 178.686 177.300 -0.276 0.000 1.150 34 P CA 1.694 64.312 63.100 -0.803 0.000 0.832 34 P CB -0.221 30.906 31.700 -0.956 0.000 0.787 35 A N -0.803 121.913 122.820 -0.172 0.000 1.972 35 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 35 A C 2.098 179.678 177.584 -0.007 0.000 1.169 35 A CA 1.305 53.303 52.037 -0.065 0.000 0.635 35 A CB -1.578 17.425 19.000 0.005 0.000 0.810 35 A HN 0.142 nan 8.150 nan 0.000 0.446 36 L N -1.054 120.176 121.223 0.011 0.000 2.072 36 L HA -0.011 4.329 4.340 -0.000 0.000 0.205 36 L C 2.154 179.053 176.870 0.050 0.000 1.079 36 L CA 1.584 56.447 54.840 0.038 0.000 0.752 36 L CB -0.492 41.598 42.059 0.051 0.000 0.906 36 L HN 0.324 nan 8.230 nan 0.000 0.436 37 L N -0.732 120.536 121.223 0.075 0.000 2.201 37 L HA -0.167 4.173 4.340 -0.000 0.000 0.212 37 L C 2.349 179.261 176.870 0.070 0.000 1.105 37 L CA 1.608 56.510 54.840 0.104 0.000 0.775 37 L CB -0.584 41.612 42.059 0.228 0.000 0.913 37 L HN 0.433 nan 8.230 nan 0.000 0.440 38 Q N -1.774 118.050 119.800 0.040 0.000 2.245 38 Q HA -0.073 4.267 4.340 -0.000 0.000 0.201 38 Q C 2.084 178.101 176.000 0.030 0.000 0.955 38 Q CA 1.263 57.084 55.803 0.030 0.000 0.870 38 Q CB 0.055 28.796 28.738 0.006 0.000 0.945 38 Q HN 0.430 nan 8.270 nan 0.000 0.461 39 V N 0.902 120.832 119.914 0.028 0.000 2.488 39 V HA -0.231 3.888 4.120 -0.000 0.000 0.246 39 V C 2.269 178.381 176.094 0.029 0.000 1.046 39 V CA 1.768 64.084 62.300 0.027 0.000 1.053 39 V CB -0.436 31.403 31.823 0.025 0.000 0.679 39 V HN 0.374 nan 8.190 nan 0.000 0.458 40 Q N 0.333 120.154 119.800 0.035 0.000 2.016 40 Q HA -0.069 4.271 4.340 -0.000 0.000 0.200 40 Q C 0.986 177.006 176.000 0.034 0.000 0.978 40 Q CA 1.564 57.387 55.803 0.034 0.000 0.833 40 Q CB 0.081 28.843 28.738 0.040 0.000 0.895 40 Q HN 0.574 nan 8.270 nan 0.000 0.427 41 I N 3.420 124.013 120.570 0.039 0.000 2.692 41 I HA 0.309 4.479 4.170 -0.000 0.000 0.285 41 I C -2.253 173.889 176.117 0.042 0.000 1.191 41 I CA -2.218 59.105 61.300 0.039 0.000 1.128 41 I CB 1.161 39.185 38.000 0.039 0.000 1.585 41 I HN 0.144 nan 8.210 nan 0.000 0.558 42 P HA 0.099 nan 4.420 nan 0.000 0.268 42 P C -0.255 177.071 177.300 0.042 0.000 1.205 42 P CA -0.080 63.042 63.100 0.037 0.000 0.771 42 P CB 1.316 33.034 31.700 0.030 0.000 0.858 43 A N 3.294 126.141 122.820 0.046 0.000 2.354 43 A HA 0.476 4.796 4.320 -0.000 0.000 0.269 43 A C 0.873 178.482 177.584 0.040 0.000 1.109 43 A CA -0.240 51.828 52.037 0.051 0.000 0.800 43 A CB -0.285 18.751 19.000 0.059 0.000 1.045 43 A HN 0.650 nan 8.150 nan 0.000 0.489 44 T N 0.489 115.067 114.554 0.039 0.000 2.868 44 T HA 0.374 4.724 4.350 -0.000 0.000 0.292 44 T C -1.387 173.330 174.700 0.029 0.000 1.028 44 T CA -1.074 61.045 62.100 0.031 0.000 1.059 44 T CB 0.908 69.792 68.868 0.028 0.000 0.991 44 T HN 0.462 nan 8.240 nan 0.000 0.531 45 P HA -0.146 nan 4.420 nan 0.000 0.219 45 P C 1.560 178.873 177.300 0.022 0.000 1.146 45 P CA 1.527 64.640 63.100 0.023 0.000 0.808 45 P CB -0.323 31.388 31.700 0.019 0.000 0.779 46 T N -3.896 110.670 114.554 0.020 0.000 2.978 46 T HA 0.028 4.378 4.350 -0.000 0.000 0.262 46 T C 2.114 176.826 174.700 0.019 0.000 1.063 46 T CA 0.966 63.076 62.100 0.018 0.000 1.140 46 T CB -1.054 67.822 68.868 0.015 0.000 0.886 46 T HN -0.037 nan 8.240 nan 0.000 0.470 47 S N 1.808 117.523 115.700 0.024 0.000 2.356 47 S HA 0.067 4.537 4.470 -0.000 0.000 0.223 47 S C 1.963 176.580 174.600 0.028 0.000 1.032 47 S CA 1.273 59.489 58.200 0.027 0.000 1.005 47 S CB -0.603 62.621 63.200 0.040 0.000 0.867 47 S HN 0.446 nan 8.310 nan 0.000 0.449 48 L N 1.097 122.340 121.223 0.033 0.000 2.042 48 L HA -0.145 4.195 4.340 -0.000 0.000 0.210 48 L C 2.725 179.614 176.870 0.032 0.000 1.076 48 L CA 1.430 56.292 54.840 0.037 0.000 0.749 48 L CB -0.625 41.456 42.059 0.036 0.000 0.893 48 L HN 0.254 nan 8.230 nan 0.000 0.432 49 E N 0.312 120.527 120.200 0.026 0.000 2.077 49 E HA -0.170 4.180 4.350 -0.000 0.000 0.193 49 E C 2.042 178.653 176.600 0.019 0.000 0.989 49 E CA 2.026 58.439 56.400 0.023 0.000 0.800 49 E CB -0.338 29.373 29.700 0.018 0.000 0.746 49 E HN 0.300 nan 8.360 nan 0.000 0.452 50 T N 0.662 115.225 114.554 0.014 0.000 2.635 50 T HA -0.220 4.130 4.350 -0.000 0.000 0.267 50 T C 1.786 176.489 174.700 0.006 0.000 1.040 50 T CA 2.112 64.215 62.100 0.006 0.000 1.156 50 T CB -0.750 68.118 68.868 0.000 0.000 0.863 50 T HN 0.379 nan 8.240 nan 0.000 0.430 51 A N 1.899 124.725 122.820 0.009 0.000 1.849 51 A HA -0.223 4.096 4.320 -0.000 0.000 0.217 51 A C 2.229 179.833 177.584 0.035 0.000 1.202 51 A CA 2.188 54.231 52.037 0.011 0.000 0.629 51 A CB -0.690 18.325 19.000 0.024 0.000 0.834 51 A HN 0.533 nan 8.150 nan 0.000 0.447 52 K N -0.884 119.543 120.400 0.046 0.000 2.089 52 K HA -0.246 4.074 4.320 -0.000 0.000 0.210 52 K C 2.379 179.006 176.600 0.045 0.000 1.048 52 K CA 1.901 58.222 56.287 0.056 0.000 0.926 52 K CB -0.255 32.273 32.500 0.048 0.000 0.714 52 K HN 0.527 nan 8.250 nan 0.000 0.448 53 R N 0.621 121.139 120.500 0.029 0.000 2.073 53 R HA -0.135 4.205 4.340 -0.000 0.000 0.234 53 R C 2.402 178.712 176.300 0.017 0.000 1.134 53 R CA 1.815 57.926 56.100 0.020 0.000 0.952 53 R CB -0.582 29.725 30.300 0.011 0.000 0.850 53 R HN 0.331 nan 8.270 nan 0.000 0.433 54 G N 0.603 109.413 108.800 0.016 0.000 2.440 54 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.218 54 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.218 54 G C 1.385 176.306 174.900 0.035 0.000 1.154 54 G CA 0.837 45.946 45.100 0.014 0.000 0.767 54 G HN 0.354 nan 8.290 nan 0.000 0.552 55 R N -0.138 120.401 120.500 0.064 0.000 2.066 55 R HA 0.053 4.393 4.340 -0.000 0.000 0.232 55 R C 2.775 179.103 176.300 0.046 0.000 1.131 55 R CA 1.053 57.213 56.100 0.100 0.000 0.955 55 R CB -0.341 30.051 30.300 0.154 0.000 0.851 55 R HN 0.237 nan 8.270 nan 0.000 0.432 56 R N 0.997 121.518 120.500 0.034 0.000 2.080 56 R HA -0.171 4.169 4.340 -0.000 0.000 0.236 56 R C 2.234 178.524 176.300 -0.018 0.000 1.137 56 R CA 1.864 57.970 56.100 0.010 0.000 0.943 56 R CB -0.193 30.117 30.300 0.016 0.000 0.846 56 R HN 0.358 nan 8.270 nan 0.000 0.431 57 E N -0.094 120.098 120.200 -0.014 0.000 2.110 57 E HA -0.181 4.169 4.350 -0.000 0.000 0.193 57 E C 2.006 178.574 176.600 -0.053 0.000 0.988 57 E CA 1.079 57.460 56.400 -0.031 0.000 0.804 57 E CB -0.092 29.592 29.700 -0.026 0.000 0.745 57 E HN 0.381 nan 8.360 nan 0.000 0.458 58 A N 1.275 124.070 122.820 -0.042 0.000 1.877 58 A HA -0.185 4.135 4.320 -0.000 0.000 0.216 58 A C 2.175 179.694 177.584 -0.109 0.000 1.186 58 A CA 1.128 53.129 52.037 -0.060 0.000 0.620 58 A CB -0.614 18.399 19.000 0.022 0.000 0.822 58 A HN 0.123 nan 8.150 nan 0.000 0.443 59 I N -0.026 120.466 120.570 -0.129 0.000 2.099 59 I HA -0.291 3.879 4.170 -0.000 0.000 0.239 59 I C 2.037 178.045 176.117 -0.181 0.000 1.066 59 I CA 1.850 62.986 61.300 -0.273 0.000 1.324 59 I CB -0.716 37.080 38.000 -0.340 0.000 1.037 59 I HN 0.237 nan 8.210 nan 0.000 0.401 60 D N 0.913 121.248 120.400 -0.109 0.000 2.172 60 D HA -0.192 4.448 4.640 -0.000 0.000 0.196 60 D C 2.135 178.390 176.300 -0.075 0.000 0.999 60 D CA 1.414 55.372 54.000 -0.070 0.000 0.856 60 D CB -0.213 40.560 40.800 -0.045 0.000 0.934 60 D HN 0.381 nan 8.370 nan 0.000 0.453 61 I N 0.493 121.005 120.570 -0.096 0.000 2.333 61 I HA -0.131 4.039 4.170 -0.000 0.000 0.246 61 I C 2.340 178.380 176.117 -0.129 0.000 1.106 61 I CA 0.627 61.864 61.300 -0.105 0.000 1.411 61 I CB -0.257 37.670 38.000 -0.122 0.000 1.082 61 I HN 0.047 nan 8.210 nan 0.000 0.420 62 I N -0.847 119.620 120.570 -0.172 0.000 2.761 62 I HA -0.116 4.054 4.170 -0.000 0.000 0.261 62 I C 2.003 178.071 176.117 -0.082 0.000 1.198 62 I CA 1.411 62.597 61.300 -0.189 0.000 1.482 62 I CB -0.568 37.257 38.000 -0.291 0.000 1.100 62 I HN 0.156 nan 8.210 nan 0.000 0.445 63 T N -2.152 112.366 114.554 -0.059 0.000 3.122 63 T HA 0.447 4.797 4.350 -0.000 0.000 0.250 63 T C 1.455 176.151 174.700 -0.006 0.000 1.067 63 T CA 0.193 62.290 62.100 -0.004 0.000 0.966 63 T CB 0.059 68.938 68.868 0.019 0.000 1.002 63 T HN 0.712 nan 8.240 nan 0.000 0.542 64 G N 2.014 110.798 108.800 -0.027 0.000 2.147 64 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.244 64 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.244 64 G C 0.762 175.653 174.900 -0.015 0.000 1.005 64 G CA 0.466 45.555 45.100 -0.019 0.000 0.713 64 G HN 0.556 nan 8.290 nan 0.000 0.515 65 K N -0.702 119.686 120.400 -0.020 0.000 2.211 65 K HA 0.066 4.386 4.320 -0.000 0.000 0.201 65 K C 0.594 177.183 176.600 -0.018 0.000 1.052 65 K CA 0.627 56.906 56.287 -0.014 0.000 0.973 65 K CB 0.272 32.764 32.500 -0.013 0.000 0.766 65 K HN 0.412 nan 8.250 nan 0.000 0.466 66 D N 1.062 121.445 120.400 -0.028 0.000 2.252 66 D HA 0.022 4.661 4.640 -0.000 0.000 0.245 66 D C -0.654 175.627 176.300 -0.032 0.000 1.009 66 D CA -0.468 53.515 54.000 -0.029 0.000 0.870 66 D CB 1.734 42.512 40.800 -0.036 0.000 1.251 66 D HN 0.002 nan 8.370 nan 0.000 0.460 67 D N 1.076 121.460 120.400 -0.027 0.000 2.368 67 D HA 0.090 4.730 4.640 -0.000 0.000 0.218 67 D C 0.493 176.776 176.300 -0.030 0.000 1.112 67 D CA -0.227 53.757 54.000 -0.026 0.000 0.834 67 D CB 0.167 40.957 40.800 -0.017 0.000 0.953 67 D HN 0.081 nan 8.370 nan 0.000 0.505 68 R N -0.319 120.159 120.500 -0.036 0.000 2.652 68 R HA 0.570 4.909 4.340 -0.000 0.000 0.272 68 R C -0.437 175.831 176.300 -0.053 0.000 1.162 68 R CA -0.725 55.352 56.100 -0.040 0.000 1.199 68 R CB 0.997 31.273 30.300 -0.041 0.000 1.166 68 R HN -0.069 nan 8.270 nan 0.000 0.597 69 V N 2.018 121.897 119.914 -0.058 0.000 2.459 69 V HA 0.165 4.285 4.120 -0.000 0.000 0.295 69 V C -0.559 175.475 176.094 -0.100 0.000 1.029 69 V CA -0.840 61.415 62.300 -0.076 0.000 0.874 69 V CB 1.647 33.434 31.823 -0.059 0.000 0.985 69 V HN 0.399 nan 8.190 nan 0.000 0.438 70 L N 6.975 128.116 121.223 -0.137 0.000 2.361 70 L HA 0.415 4.755 4.340 -0.000 0.000 0.278 70 L C -0.286 176.476 176.870 -0.179 0.000 1.113 70 L CA 0.649 55.389 54.840 -0.166 0.000 0.849 70 L CB 1.009 42.932 42.059 -0.227 0.000 1.155 70 L HN 0.448 nan 8.230 nan 0.000 0.452 71 V N 7.136 126.954 119.914 -0.161 0.000 2.350 71 V HA 0.384 4.504 4.120 -0.000 0.000 0.285 71 V C -0.133 175.860 176.094 -0.169 0.000 1.014 71 V CA -0.627 61.573 62.300 -0.167 0.000 0.831 71 V CB 1.407 33.157 31.823 -0.122 0.000 1.000 71 V HN 0.483 nan 8.190 nan 0.000 0.433 72 I N 5.998 126.440 120.570 -0.213 0.000 2.306 72 I HA 0.472 4.642 4.170 -0.000 0.000 0.288 72 I C -0.153 175.896 176.117 -0.114 0.000 1.036 72 I CA -0.264 60.925 61.300 -0.185 0.000 1.221 72 I CB 1.198 39.023 38.000 -0.290 0.000 1.385 72 I HN 0.371 nan 8.210 nan 0.000 0.472 73 V N 5.947 125.833 119.914 -0.046 0.000 2.760 73 V HA 1.019 5.138 4.120 -0.000 0.000 0.309 73 V C -0.192 175.939 176.094 0.061 0.000 1.077 73 V CA 0.171 62.469 62.300 -0.003 0.000 0.910 73 V CB 1.773 33.613 31.823 0.029 0.000 1.008 73 V HN 0.996 nan 8.190 nan 0.000 0.424 74 G N 5.480 114.266 108.800 -0.023 0.000 2.324 74 G HA2 0.377 4.336 3.960 -0.000 0.000 0.293 74 G HA3 0.377 4.336 3.960 -0.000 0.000 0.293 74 G C -3.550 171.159 174.900 -0.319 0.000 1.297 74 G CA -0.632 44.340 45.100 -0.213 0.000 0.853 74 G HN 0.652 nan 8.290 nan 0.000 0.535 75 P HA 0.141 nan 4.420 nan 0.000 0.267 75 P C 1.334 178.495 177.300 -0.231 0.000 1.201 75 P CA 0.050 62.960 63.100 -0.317 0.000 0.775 75 P CB 0.816 32.322 31.700 -0.323 0.000 0.854 76 C N 1.853 121.059 119.300 -0.156 0.000 2.413 76 C HA -0.033 4.427 4.460 -0.000 0.000 0.277 76 C C 0.831 175.794 174.990 -0.045 0.000 1.265 76 C CA 1.702 60.654 59.018 -0.111 0.000 1.752 76 C CB -1.531 26.192 27.740 -0.029 0.000 1.998 76 C HN 0.754 nan 8.230 nan 0.000 0.489 77 S N -1.087 114.629 115.700 0.027 0.000 2.567 77 S HA 0.661 5.131 4.470 -0.000 0.000 0.270 77 S C -1.371 173.297 174.600 0.114 0.000 1.152 77 S CA -0.764 57.521 58.200 0.142 0.000 0.835 77 S CB 0.788 64.139 63.200 0.251 0.000 1.115 77 S HN 0.119 nan 8.310 nan 0.000 0.459 78 I N 2.367 123.019 120.570 0.137 0.000 2.412 78 I HA 0.588 4.757 4.170 -0.000 0.000 0.296 78 I C 0.585 176.827 176.117 0.209 0.000 0.987 78 I CA -0.304 61.017 61.300 0.035 0.000 1.180 78 I CB 1.579 39.600 38.000 0.036 0.000 1.340 78 I HN 1.068 nan 8.210 nan 0.000 0.455 79 H N 0.722 119.888 119.070 0.160 0.000 3.899 79 H HA 0.343 4.899 4.556 -0.000 0.000 0.260 79 H C -0.510 174.833 175.328 0.024 0.000 1.122 79 H CA -0.360 55.790 56.048 0.169 0.000 1.165 79 H CB 0.254 30.003 29.762 -0.021 0.000 1.503 79 H HN 0.345 nan 8.280 nan 0.000 0.671 80 D N 1.155 121.383 120.400 -0.288 0.000 2.471 80 D HA 0.147 4.787 4.640 -0.000 0.000 0.245 80 D C 0.447 176.663 176.300 -0.141 0.000 1.116 80 D CA -0.475 53.434 54.000 -0.152 0.000 0.853 80 D CB 1.694 42.334 40.800 -0.266 0.000 1.123 80 D HN 0.120 nan 8.370 nan 0.000 0.540 81 L N 3.701 124.900 121.223 -0.040 0.000 2.093 81 L HA -0.084 4.256 4.340 -0.000 0.000 0.208 81 L C 2.041 178.903 176.870 -0.013 0.000 1.085 81 L CA 1.474 56.306 54.840 -0.013 0.000 0.755 81 L CB -0.313 41.760 42.059 0.024 0.000 0.904 81 L HN 0.418 nan 8.230 nan 0.000 0.435 82 E N -0.285 119.915 120.200 -0.000 0.000 2.028 82 E HA -0.135 4.215 4.350 -0.000 0.000 0.191 82 E C 2.341 178.953 176.600 0.021 0.000 0.988 82 E CA 1.297 57.726 56.400 0.048 0.000 0.799 82 E CB -0.645 29.132 29.700 0.127 0.000 0.755 82 E HN 0.399 nan 8.360 nan 0.000 0.447 83 A N 1.318 124.045 122.820 -0.156 0.000 1.883 83 A HA -0.146 4.174 4.320 -0.000 0.000 0.217 83 A C 2.410 179.902 177.584 -0.153 0.000 1.186 83 A CA 2.141 53.951 52.037 -0.378 0.000 0.624 83 A CB -1.057 17.442 19.000 -0.835 0.000 0.822 83 A HN 0.286 nan 8.150 nan 0.000 0.444 84 A N -1.150 121.582 122.820 -0.146 0.000 1.883 84 A HA -0.227 4.092 4.320 -0.000 0.000 0.217 84 A C 2.159 179.757 177.584 0.023 0.000 1.186 84 A CA 2.222 54.215 52.037 -0.074 0.000 0.624 84 A CB -0.590 18.363 19.000 -0.078 0.000 0.822 84 A HN 0.522 nan 8.150 nan 0.000 0.444 85 Q N -0.092 119.717 119.800 0.015 0.000 2.096 85 Q HA -0.205 4.135 4.340 -0.000 0.000 0.204 85 Q C 1.954 177.967 176.000 0.021 0.000 0.982 85 Q CA 2.294 58.114 55.803 0.028 0.000 0.850 85 Q CB -0.350 28.405 28.738 0.027 0.000 0.901 85 Q HN 0.788 nan 8.270 nan 0.000 0.422 86 E N -1.553 118.664 120.200 0.028 0.000 2.106 86 E HA -0.212 4.138 4.350 -0.000 0.000 0.192 86 E C 1.689 178.239 176.600 -0.084 0.000 0.984 86 E CA 0.882 57.276 56.400 -0.010 0.000 0.806 86 E CB -0.251 29.483 29.700 0.056 0.000 0.750 86 E HN 0.548 nan 8.360 nan 0.000 0.458 87 Y N 0.701 120.909 120.300 -0.153 0.000 2.242 87 Y HA -0.130 4.420 4.550 -0.000 0.000 0.291 87 Y C 2.010 177.803 175.900 -0.178 0.000 1.137 87 Y CA 1.483 59.459 58.100 -0.207 0.000 1.181 87 Y CB -0.426 37.963 38.460 -0.118 0.000 0.989 87 Y HN 0.130 nan 8.280 nan 0.000 0.527 88 A N 0.596 123.474 122.820 0.096 0.000 1.877 88 A HA -0.194 4.126 4.320 -0.000 0.000 0.216 88 A C 2.095 179.638 177.584 -0.068 0.000 1.186 88 A CA 2.140 54.208 52.037 0.051 0.000 0.620 88 A CB -1.321 17.710 19.000 0.051 0.000 0.822 88 A HN 0.596 nan 8.150 nan 0.000 0.443 89 L N -1.577 119.586 121.223 -0.100 0.000 2.083 89 L HA -0.077 4.263 4.340 -0.000 0.000 0.209 89 L C 2.305 179.058 176.870 -0.195 0.000 1.083 89 L CA 1.922 56.692 54.840 -0.117 0.000 0.752 89 L CB -0.800 41.201 42.059 -0.096 0.000 0.899 89 L HN 0.182 nan 8.230 nan 0.000 0.433 90 R N 0.123 120.395 120.500 -0.381 0.000 2.062 90 R HA -0.056 4.284 4.340 -0.000 0.000 0.231 90 R C 2.352 178.447 176.300 -0.343 0.000 1.136 90 R CA 1.512 57.261 56.100 -0.586 0.000 0.948 90 R CB -0.849 28.621 30.300 -1.383 0.000 0.845 90 R HN 0.265 nan 8.270 nan 0.000 0.430 91 L N 1.874 122.894 121.223 -0.339 0.000 2.083 91 L HA -0.180 4.160 4.340 -0.000 0.000 0.209 91 L C 2.269 179.165 176.870 0.044 0.000 1.083 91 L CA 1.824 56.687 54.840 0.039 0.000 0.752 91 L CB -0.475 41.594 42.059 0.018 0.000 0.899 91 L HN -0.059 nan 8.230 nan 0.000 0.433 92 K N 0.605 120.995 120.400 -0.018 0.000 2.032 92 K HA -0.232 4.088 4.320 -0.000 0.000 0.209 92 K C 2.022 178.625 176.600 0.005 0.000 1.048 92 K CA 2.210 58.495 56.287 -0.004 0.000 0.927 92 K CB -0.289 32.200 32.500 -0.019 0.000 0.712 92 K HN 0.481 nan 8.250 nan 0.000 0.441 93 K N 0.728 121.126 120.400 -0.003 0.000 2.097 93 K HA -0.067 4.253 4.320 -0.000 0.000 0.205 93 K C 1.976 178.601 176.600 0.041 0.000 1.050 93 K CA 1.302 57.596 56.287 0.011 0.000 0.938 93 K CB -0.857 31.642 32.500 -0.001 0.000 0.718 93 K HN 0.151 nan 8.250 nan 0.000 0.442 94 L N 1.099 122.375 121.223 0.087 0.000 2.131 94 L HA -0.047 4.293 4.340 -0.000 0.000 0.210 94 L C 2.147 179.047 176.870 0.049 0.000 1.092 94 L CA 2.037 56.938 54.840 0.102 0.000 0.759 94 L CB -0.965 41.214 42.059 0.199 0.000 0.903 94 L HN 0.540 nan 8.230 nan 0.000 0.435 95 S N -0.494 115.233 115.700 0.044 0.000 2.383 95 S HA -0.153 4.317 4.470 -0.000 0.000 0.227 95 S C 1.531 176.137 174.600 0.009 0.000 1.026 95 S CA 1.171 59.384 58.200 0.020 0.000 0.981 95 S CB -0.083 63.128 63.200 0.019 0.000 0.818 95 S HN 0.488 nan 8.310 nan 0.000 0.472 96 D N 1.019 121.425 120.400 0.011 0.000 2.178 96 D HA -0.103 4.537 4.640 -0.000 0.000 0.201 96 D C 1.922 178.225 176.300 0.004 0.000 0.980 96 D CA 0.928 54.931 54.000 0.005 0.000 0.842 96 D CB -0.310 40.492 40.800 0.005 0.000 0.948 96 D HN 0.652 nan 8.370 nan 0.000 0.472 97 E N 0.370 120.575 120.200 0.009 0.000 2.046 97 E HA -0.082 4.268 4.350 -0.000 0.000 0.190 97 E C 1.718 178.318 176.600 -0.001 0.000 0.982 97 E CA 0.520 56.924 56.400 0.006 0.000 0.800 97 E CB 0.084 29.791 29.700 0.012 0.000 0.756 97 E HN 0.216 nan 8.360 nan 0.000 0.449 98 L N 1.258 122.480 121.223 -0.003 0.000 2.611 98 L HA 0.117 4.457 4.340 -0.000 0.000 0.229 98 L C 2.004 178.866 176.870 -0.013 0.000 1.137 98 L CA 0.022 54.856 54.840 -0.011 0.000 0.901 98 L CB -0.099 41.949 42.059 -0.018 0.000 1.098 98 L HN 0.093 nan 8.230 nan 0.000 0.456 99 K N 0.447 120.841 120.400 -0.010 0.000 2.442 99 K HA -0.083 4.237 4.320 -0.000 0.000 0.199 99 K C 1.760 178.351 176.600 -0.014 0.000 1.044 99 K CA 1.293 57.572 56.287 -0.012 0.000 0.941 99 K CB -0.316 32.179 32.500 -0.008 0.000 0.759 99 K HN 0.201 nan 8.250 nan 0.000 0.472 100 G N 0.991 109.783 108.800 -0.013 0.000 2.511 100 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.217 100 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.217 100 G C 0.823 175.713 174.900 -0.016 0.000 1.133 100 G CA 0.623 45.715 45.100 -0.013 0.000 0.792 100 G HN 0.399 nan 8.290 nan 0.000 0.539 101 D N -0.676 119.712 120.400 -0.019 0.000 2.479 101 D HA 0.191 4.831 4.640 -0.000 0.000 0.221 101 D C 0.507 176.790 176.300 -0.029 0.000 1.104 101 D CA 0.120 54.107 54.000 -0.022 0.000 0.849 101 D CB 1.144 41.933 40.800 -0.019 0.000 1.072 101 D HN 0.225 nan 8.370 nan 0.000 0.502 102 L N 0.316 121.521 121.223 -0.031 0.000 2.401 102 L HA 0.390 4.730 4.340 -0.000 0.000 0.266 102 L C -0.395 176.451 176.870 -0.040 0.000 0.991 102 L CA -0.715 54.100 54.840 -0.040 0.000 0.818 102 L CB 2.748 44.782 42.059 -0.042 0.000 1.321 102 L HN -0.270 nan 8.230 nan 0.000 0.413 103 S N 3.158 118.827 115.700 -0.053 0.000 2.520 103 S HA 0.641 5.111 4.470 -0.000 0.000 0.324 103 S C -0.564 174.001 174.600 -0.059 0.000 1.069 103 S CA -0.439 57.730 58.200 -0.050 0.000 1.121 103 S CB 0.101 63.266 63.200 -0.058 0.000 0.971 103 S HN 0.423 nan 8.310 nan 0.000 0.463 104 I N 5.868 126.414 120.570 -0.041 0.000 2.359 104 I HA 0.475 4.645 4.170 -0.000 0.000 0.294 104 I C -0.314 175.786 176.117 -0.029 0.000 0.987 104 I CA -0.571 60.706 61.300 -0.037 0.000 1.225 104 I CB 1.453 39.447 38.000 -0.011 0.000 1.366 104 I HN 0.476 nan 8.210 nan 0.000 0.466 105 I N 6.277 126.822 120.570 -0.043 0.000 2.465 105 I HA 0.369 4.539 4.170 -0.000 0.000 0.291 105 I C -0.203 175.913 176.117 -0.001 0.000 1.014 105 I CA -0.639 60.643 61.300 -0.030 0.000 1.093 105 I CB 2.053 40.023 38.000 -0.050 0.000 1.267 105 I HN 0.555 nan 8.210 nan 0.000 0.431 106 M N 5.868 125.480 119.600 0.019 0.000 2.180 106 M HA 0.336 4.816 4.480 -0.000 0.000 0.358 106 M C -0.132 176.195 176.300 0.045 0.000 1.233 106 M CA -0.333 55.001 55.300 0.057 0.000 1.114 106 M CB 0.567 33.215 32.600 0.080 0.000 1.594 106 M HN 0.493 nan 8.290 nan 0.000 0.467 107 R N 3.799 124.325 120.500 0.042 0.000 2.402 107 R HA 0.218 4.558 4.340 -0.000 0.000 0.331 107 R C -0.449 175.906 176.300 0.091 0.000 1.040 107 R CA 0.032 56.181 56.100 0.081 0.000 0.980 107 R CB 0.123 30.324 30.300 -0.164 0.000 0.967 107 R HN 0.714 nan 8.270 nan 0.000 0.440 108 A N 4.985 127.938 122.820 0.221 0.000 3.218 108 A HA 0.211 4.531 4.320 -0.000 0.000 0.321 108 A C -1.077 176.723 177.584 0.361 0.000 1.012 108 A CA -0.576 51.560 52.037 0.166 0.000 0.948 108 A CB 0.251 19.212 19.000 -0.064 0.000 1.050 108 A HN 0.548 nan 8.150 nan 0.000 0.492 109 Y N 1.223 121.563 120.300 0.067 0.000 2.436 109 Y HA 0.213 4.763 4.550 -0.000 0.000 0.336 109 Y C 1.002 176.938 175.900 0.060 0.000 1.049 109 Y CA -0.631 57.514 58.100 0.074 0.000 1.294 109 Y CB 0.807 39.297 38.460 0.051 0.000 1.179 109 Y HN 0.386 nan 8.280 nan 0.000 0.520 110 L N 2.205 123.497 121.223 0.116 0.000 2.731 110 L HA 0.264 4.604 4.340 -0.000 0.000 0.240 110 L C 0.020 176.820 176.870 -0.117 0.000 1.120 110 L CA 0.395 55.233 54.840 -0.004 0.000 0.913 110 L CB -0.350 41.675 42.059 -0.055 0.000 1.213 110 L HN 0.541 nan 8.230 nan 0.000 0.515 111 E N 1.220 121.368 120.200 -0.086 0.000 2.216 111 E HA 0.369 4.719 4.350 -0.000 0.000 0.260 111 E C -0.590 175.975 176.600 -0.059 0.000 0.880 111 E CA -0.571 55.757 56.400 -0.119 0.000 0.765 111 E CB 2.009 31.644 29.700 -0.108 0.000 1.174 111 E HN -0.153 nan 8.360 nan 0.000 0.417 112 K N 3.322 123.670 120.400 -0.086 0.000 2.358 112 K HA 0.367 4.687 4.320 -0.000 0.000 0.260 112 K C -2.490 174.100 176.600 -0.017 0.000 0.956 112 K CA -2.398 53.884 56.287 -0.009 0.000 0.834 112 K CB 1.695 34.201 32.500 0.009 0.000 1.102 112 K HN 0.354 nan 8.250 nan 0.000 0.431 113 P HA 0.249 nan 4.420 nan 0.000 0.286 113 P C -0.451 176.859 177.300 0.018 0.000 1.321 113 P CA -0.563 62.535 63.100 -0.004 0.000 0.790 113 P CB 0.727 32.415 31.700 -0.021 0.000 0.897 114 R N 1.953 122.465 120.500 0.019 0.000 2.457 114 R HA 0.236 4.576 4.340 -0.000 0.000 0.284 114 R C 1.738 178.054 176.300 0.027 0.000 1.024 114 R CA -0.279 55.843 56.100 0.036 0.000 1.025 114 R CB 0.099 30.426 30.300 0.045 0.000 1.063 114 R HN 0.481 nan 8.270 nan 0.000 0.493 115 T N -2.563 112.011 114.554 0.034 0.000 2.962 115 T HA -0.109 4.241 4.350 -0.000 0.000 0.270 115 T C 1.135 175.848 174.700 0.022 0.000 1.088 115 T CA 1.712 63.828 62.100 0.026 0.000 1.127 115 T CB 0.011 68.899 68.868 0.033 0.000 0.883 115 T HN 0.702 nan 8.240 nan 0.000 0.493 116 T N -0.616 113.954 114.554 0.028 0.000 3.498 116 T HA 0.438 4.788 4.350 -0.000 0.000 0.159 116 T C 0.038 174.756 174.700 0.031 0.000 0.832 116 T CA 0.200 62.315 62.100 0.025 0.000 0.896 116 T CB 0.334 69.218 68.868 0.026 0.000 1.098 116 T HN 0.670 nan 8.240 nan 0.000 0.281 117 V N -0.523 119.417 119.914 0.043 0.000 3.007 117 V HA 0.978 5.098 4.120 -0.000 0.000 0.311 117 V C -0.081 176.061 176.094 0.080 0.000 1.120 117 V CA -0.042 62.292 62.300 0.058 0.000 0.980 117 V CB 0.990 32.846 31.823 0.055 0.000 1.033 117 V HN 1.741 nan 8.190 nan 0.000 0.429 118 G N 0.508 109.373 108.800 0.110 0.000 2.356 118 G HA2 0.271 4.231 3.960 -0.000 0.000 0.300 118 G HA3 0.271 4.231 3.960 -0.000 0.000 0.300 118 G C -1.745 173.279 174.900 0.207 0.000 1.331 118 G CA -0.408 44.782 45.100 0.149 0.000 0.905 118 G HN 1.774 nan 8.290 nan 0.000 0.587 119 W N 1.590 122.908 121.300 0.030 0.000 2.385 119 W HA 0.428 5.088 4.660 -0.000 0.000 0.336 119 W C 1.265 177.809 176.519 0.041 0.000 1.351 119 W CA 0.417 57.772 57.345 0.016 0.000 1.295 119 W CB 0.630 30.075 29.460 -0.026 0.000 1.239 119 W HN 0.532 nan 8.180 nan 0.000 0.565 120 K N 4.347 124.518 120.400 -0.382 0.000 2.379 120 K HA 0.340 4.660 4.320 -0.000 0.000 0.194 120 K C 0.751 176.910 176.600 -0.736 0.000 1.031 120 K CA 0.678 56.728 56.287 -0.396 0.000 1.037 120 K CB 0.171 32.557 32.500 -0.189 0.000 0.824 120 K HN 0.683 nan 8.250 nan 0.000 0.516 121 G N 0.314 108.120 108.800 -1.657 0.000 2.347 121 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.477 121 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.477 121 G C -0.179 174.124 174.900 -0.995 0.000 1.349 121 G CA -0.655 43.513 45.100 -1.552 0.000 1.000 121 G HN -0.020 nan 8.290 nan 0.000 0.605 122 L N 0.588 121.592 121.223 -0.366 0.000 2.021 122 L HA -0.027 4.313 4.340 -0.000 0.000 0.215 122 L C 2.780 179.614 176.870 -0.059 0.000 1.074 122 L CA 2.814 57.674 54.840 0.032 0.000 0.760 122 L CB -0.843 41.261 42.059 0.076 0.000 0.889 122 L HN 0.658 nan 8.230 nan 0.000 0.433 123 I N -0.544 119.937 120.570 -0.148 0.000 2.099 123 I HA -0.348 3.822 4.170 -0.000 0.000 0.239 123 I C 2.501 178.550 176.117 -0.112 0.000 1.066 123 I CA 1.935 63.147 61.300 -0.146 0.000 1.324 123 I CB -0.727 37.163 38.000 -0.183 0.000 1.037 123 I HN 0.508 nan 8.210 nan 0.000 0.401 124 N N 0.290 118.907 118.700 -0.139 0.000 2.036 124 N HA -0.214 4.526 4.740 -0.000 0.000 0.195 124 N C 0.356 175.878 175.510 0.020 0.000 1.037 124 N CA 1.693 54.718 53.050 -0.042 0.000 0.855 124 N CB 0.143 38.589 38.487 -0.068 0.000 1.033 124 N HN 0.221 nan 8.380 nan 0.000 0.423 125 D N -0.831 119.530 120.400 -0.065 0.000 2.364 125 D HA 0.244 4.884 4.640 -0.000 0.000 0.251 125 D C -1.921 174.498 176.300 0.198 0.000 1.282 125 D CA -1.835 52.141 54.000 -0.039 0.000 0.927 125 D CB 1.488 42.129 40.800 -0.265 0.000 1.267 125 D HN 0.085 nan 8.370 nan 0.000 0.531 126 P HA -0.092 nan 4.420 nan 0.000 0.216 126 P C 0.462 177.835 177.300 0.123 0.000 1.153 126 P CA 0.943 64.137 63.100 0.157 0.000 0.848 126 P CB 0.475 32.216 31.700 0.068 0.000 0.787 127 D N -0.112 120.313 120.400 0.041 0.000 2.378 127 D HA -0.002 4.638 4.640 -0.000 0.000 0.227 127 D C 0.794 177.049 176.300 -0.075 0.000 1.012 127 D CA 0.389 54.378 54.000 -0.018 0.000 0.905 127 D CB -0.051 40.730 40.800 -0.033 0.000 0.895 127 D HN -0.060 nan 8.370 nan 0.000 0.532 128 V N 1.689 121.579 119.914 -0.039 0.000 3.078 128 V HA -0.334 3.786 4.120 -0.000 0.000 0.168 128 V C 0.747 176.709 176.094 -0.220 0.000 0.466 128 V CA 1.679 63.847 62.300 -0.220 0.000 1.138 128 V CB -2.491 28.965 31.823 -0.611 0.000 1.308 128 V HN 0.442 nan 8.190 nan 0.000 1.101 129 N N -0.613 117.991 118.700 -0.159 0.000 2.275 129 N HA 0.159 4.899 4.740 -0.000 0.000 0.236 129 N C 0.292 175.715 175.510 -0.146 0.000 1.154 129 N CA 0.131 53.101 53.050 -0.133 0.000 0.866 129 N CB 0.014 38.445 38.487 -0.092 0.000 1.093 129 N HN 0.566 nan 8.380 nan 0.000 0.515 130 N N -0.286 118.245 118.700 -0.281 0.000 2.758 130 N HA -0.152 4.588 4.740 -0.000 0.000 0.248 130 N C -0.248 175.101 175.510 -0.269 0.000 1.076 130 N CA 1.373 54.153 53.050 -0.449 0.000 0.696 130 N CB -1.533 36.925 38.487 -0.047 0.000 0.979 130 N HN 0.730 nan 8.380 nan 0.000 0.550 131 T N -4.219 110.163 114.554 -0.287 0.000 3.044 131 T HA 0.227 4.577 4.350 -0.000 0.000 0.260 131 T C 0.619 175.391 174.700 0.121 0.000 1.019 131 T CA -0.249 61.853 62.100 0.004 0.000 0.921 131 T CB -0.301 68.561 68.868 -0.009 0.000 1.053 131 T HN 0.204 nan 8.240 nan 0.000 0.533 132 F N 2.154 122.125 119.950 0.036 0.000 2.642 132 F HA -0.163 4.364 4.527 -0.000 0.000 0.200 132 F C 0.561 176.362 175.800 0.003 0.000 1.041 132 F CA -0.182 57.828 58.000 0.017 0.000 0.851 132 F CB -2.154 36.846 39.000 -0.001 0.000 0.727 132 F HN 0.287 nan 8.300 nan 0.000 0.848 133 N N 1.990 120.742 118.700 0.087 0.000 2.807 133 N HA 0.213 4.953 4.740 -0.000 0.000 0.259 133 N C 1.230 176.759 175.510 0.032 0.000 1.149 133 N CA 0.021 53.105 53.050 0.057 0.000 1.042 133 N CB 0.068 38.572 38.487 0.029 0.000 1.367 133 N HN 0.542 nan 8.380 nan 0.000 0.516 134 I N 1.225 121.817 120.570 0.035 0.000 2.226 134 I HA -0.274 3.896 4.170 -0.000 0.000 0.245 134 I C 1.938 178.017 176.117 -0.062 0.000 1.100 134 I CA 0.621 61.909 61.300 -0.019 0.000 1.374 134 I CB -0.049 37.939 38.000 -0.021 0.000 1.057 134 I HN 0.419 nan 8.210 nan 0.000 0.413 135 N N 1.007 119.686 118.700 -0.035 0.000 2.104 135 N HA -0.245 4.495 4.740 -0.000 0.000 0.190 135 N C 1.841 177.326 175.510 -0.042 0.000 1.024 135 N CA 1.385 54.411 53.050 -0.040 0.000 0.853 135 N CB -0.208 38.278 38.487 -0.002 0.000 1.008 135 N HN 0.408 nan 8.380 nan 0.000 0.424 136 K N 0.536 120.923 120.400 -0.022 0.000 2.103 136 K HA -0.030 4.290 4.320 -0.000 0.000 0.204 136 K C 2.007 178.587 176.600 -0.033 0.000 1.052 136 K CA 1.117 57.394 56.287 -0.017 0.000 0.945 136 K CB -0.243 32.258 32.500 0.000 0.000 0.722 136 K HN 0.079 nan 8.250 nan 0.000 0.443 137 G N 1.537 110.311 108.800 -0.043 0.000 2.422 137 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.218 137 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.218 137 G C 1.462 176.292 174.900 -0.116 0.000 1.146 137 G CA 0.676 45.740 45.100 -0.060 0.000 0.769 137 G HN 0.208 nan 8.290 nan 0.000 0.547 138 L N -0.314 120.813 121.223 -0.160 0.000 2.056 138 L HA -0.094 4.246 4.340 -0.000 0.000 0.207 138 L C 3.175 179.956 176.870 -0.149 0.000 1.078 138 L CA 1.143 55.841 54.840 -0.237 0.000 0.749 138 L CB -0.397 41.440 42.059 -0.370 0.000 0.901 138 L HN 0.270 nan 8.230 nan 0.000 0.433 139 Q N -0.679 119.071 119.800 -0.084 0.000 2.124 139 Q HA -0.158 4.182 4.340 -0.000 0.000 0.202 139 Q C 2.386 178.361 176.000 -0.041 0.000 0.977 139 Q CA 1.773 57.553 55.803 -0.039 0.000 0.850 139 Q CB -0.095 28.636 28.738 -0.013 0.000 0.901 139 Q HN 0.428 nan 8.270 nan 0.000 0.429 140 S N 0.964 116.637 115.700 -0.045 0.000 2.355 140 S HA -0.162 4.308 4.470 -0.000 0.000 0.222 140 S C 2.129 176.694 174.600 -0.059 0.000 1.031 140 S CA 0.973 59.157 58.200 -0.026 0.000 0.993 140 S CB -0.383 62.814 63.200 -0.006 0.000 0.859 140 S HN 0.506 nan 8.310 nan 0.000 0.453 141 A N 2.502 125.239 122.820 -0.139 0.000 1.883 141 A HA -0.155 4.165 4.320 -0.000 0.000 0.217 141 A C 2.225 179.583 177.584 -0.377 0.000 1.186 141 A CA 1.294 53.151 52.037 -0.299 0.000 0.624 141 A CB -0.496 18.266 19.000 -0.397 0.000 0.822 141 A HN 0.230 nan 8.150 nan 0.000 0.444 142 R N -0.940 119.419 120.500 -0.236 0.000 2.082 142 R HA -0.168 4.172 4.340 -0.000 0.000 0.234 142 R C 2.408 178.714 176.300 0.010 0.000 1.136 142 R CA 1.967 57.998 56.100 -0.115 0.000 0.935 142 R CB -0.900 29.382 30.300 -0.030 0.000 0.842 142 R HN 0.671 nan 8.270 nan 0.000 0.430 143 Q N 0.952 120.760 119.800 0.013 0.000 2.112 143 Q HA -0.161 4.179 4.340 -0.000 0.000 0.206 143 Q C 2.018 178.073 176.000 0.091 0.000 0.987 143 Q CA 1.547 57.380 55.803 0.049 0.000 0.858 143 Q CB -0.579 28.178 28.738 0.032 0.000 0.905 143 Q HN 0.240 nan 8.270 nan 0.000 0.420 144 L N -0.565 120.720 121.223 0.103 0.000 1.989 144 L HA -0.146 4.194 4.340 -0.000 0.000 0.211 144 L C 1.897 178.953 176.870 0.310 0.000 1.071 144 L CA 1.923 56.872 54.840 0.183 0.000 0.749 144 L CB -0.988 41.194 42.059 0.205 0.000 0.890 144 L HN 0.226 nan 8.230 nan 0.000 0.431 145 F N -0.004 119.953 119.950 0.011 0.000 2.134 145 F HA -0.146 4.381 4.527 -0.000 0.000 0.299 145 F C 2.617 178.425 175.800 0.013 0.000 1.097 145 F CA 1.635 59.641 58.000 0.010 0.000 1.264 145 F CB -1.558 37.446 39.000 0.005 0.000 1.001 145 F HN 0.215 nan 8.300 nan 0.000 0.479 146 V N -1.119 118.926 119.914 0.218 0.000 2.427 146 V HA -0.202 3.918 4.120 -0.000 0.000 0.248 146 V C 2.087 178.230 176.094 0.082 0.000 1.051 146 V CA 1.972 64.345 62.300 0.121 0.000 1.048 146 V CB -0.858 31.021 31.823 0.094 0.000 0.666 146 V HN 0.217 nan 8.190 nan 0.000 0.456 147 N N 0.912 119.663 118.700 0.085 0.000 2.106 147 N HA -0.060 4.680 4.740 -0.000 0.000 0.188 147 N C 1.690 177.226 175.510 0.042 0.000 1.029 147 N CA 1.705 54.790 53.050 0.057 0.000 0.848 147 N CB -0.594 37.928 38.487 0.058 0.000 1.007 147 N HN 0.384 nan 8.380 nan 0.000 0.423 148 L N 1.200 122.449 121.223 0.045 0.000 2.017 148 L HA -0.121 4.219 4.340 -0.000 0.000 0.208 148 L C 2.556 179.422 176.870 -0.007 0.000 1.073 148 L CA 1.745 56.592 54.840 0.012 0.000 0.745 148 L CB -1.568 40.480 42.059 -0.018 0.000 0.894 148 L HN 0.359 nan 8.230 nan 0.000 0.432 149 T N -4.156 110.390 114.554 -0.013 0.000 2.951 149 T HA -0.174 4.176 4.350 -0.000 0.000 0.268 149 T C 1.745 176.447 174.700 0.005 0.000 1.073 149 T CA 1.250 63.340 62.100 -0.016 0.000 1.134 149 T CB -0.780 68.078 68.868 -0.017 0.000 0.884 149 T HN 0.386 nan 8.240 nan 0.000 0.479 150 N N 1.447 120.158 118.700 0.018 0.000 2.272 150 N HA -0.066 4.674 4.740 -0.000 0.000 0.185 150 N C 1.758 177.274 175.510 0.012 0.000 1.014 150 N CA 1.237 54.298 53.050 0.019 0.000 0.870 150 N CB -0.284 38.218 38.487 0.026 0.000 0.975 150 N HN 0.751 nan 8.380 nan 0.000 0.433 151 I N -3.395 117.179 120.570 0.008 0.000 3.749 151 I HA 0.335 4.505 4.170 -0.000 0.000 0.314 151 I C 0.813 176.930 176.117 0.000 0.000 1.267 151 I CA 0.287 61.588 61.300 0.003 0.000 1.169 151 I CB -0.007 37.992 38.000 -0.000 0.000 1.009 151 I HN -0.005 nan 8.210 nan 0.000 0.444 152 G N 2.063 110.863 108.800 0.001 0.000 2.149 152 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.235 152 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.235 152 G C -0.468 174.430 174.900 -0.004 0.000 1.018 152 G CA 0.236 45.336 45.100 -0.001 0.000 0.728 152 G HN 0.446 nan 8.290 nan 0.000 0.508 153 L N 1.031 122.250 121.223 -0.008 0.000 2.319 153 L HA 0.740 5.080 4.340 -0.000 0.000 0.281 153 L C -2.311 174.541 176.870 -0.029 0.000 1.005 153 L CA -2.608 52.226 54.840 -0.010 0.000 0.828 153 L CB 1.527 43.585 42.059 -0.001 0.000 1.227 153 L HN -0.117 nan 8.230 nan 0.000 0.415 154 P HA 0.284 nan 4.420 nan 0.000 0.271 154 P C -0.920 176.333 177.300 -0.078 0.000 1.216 154 P CA 0.002 63.071 63.100 -0.051 0.000 0.776 154 P CB 0.601 32.283 31.700 -0.030 0.000 0.881 155 I N -0.701 119.779 120.570 -0.150 0.000 2.603 155 I HA 0.894 5.064 4.170 -0.000 0.000 0.300 155 I C -0.088 175.930 176.117 -0.165 0.000 1.017 155 I CA -0.976 60.197 61.300 -0.212 0.000 1.098 155 I CB 2.509 40.215 38.000 -0.489 0.000 1.279 155 I HN 0.301 nan 8.210 nan 0.000 0.437 156 G N 1.947 110.732 108.800 -0.026 0.000 2.519 156 G HA2 0.638 4.598 3.960 -0.000 0.000 0.307 156 G HA3 0.638 4.598 3.960 -0.000 0.000 0.307 156 G C -1.554 173.411 174.900 0.108 0.000 1.266 156 G CA -0.608 44.596 45.100 0.174 0.000 0.970 156 G HN 0.773 nan 8.290 nan 0.000 0.481 157 S N -0.736 114.884 115.700 -0.134 0.000 2.596 157 S HA 0.482 4.952 4.470 -0.000 0.000 0.270 157 S C -1.405 172.717 174.600 -0.796 0.000 1.155 157 S CA -0.670 57.222 58.200 -0.512 0.000 0.827 157 S CB 1.951 65.042 63.200 -0.181 0.000 1.130 157 S HN 0.673 nan 8.310 nan 0.000 0.467 158 E N 2.547 122.052 120.200 -1.159 0.000 2.167 158 E HA 0.240 4.590 4.350 -0.000 0.000 0.284 158 E C -0.549 175.844 176.600 -0.346 0.000 1.016 158 E CA -0.546 55.464 56.400 -0.650 0.000 0.817 158 E CB 0.491 29.908 29.700 -0.472 0.000 1.080 158 E HN 0.534 nan 8.360 nan 0.000 0.397 159 M N 6.508 125.965 119.600 -0.238 0.000 2.383 159 M HA 0.053 4.532 4.480 -0.000 0.000 0.337 159 M C 0.437 176.727 176.300 -0.017 0.000 1.422 159 M CA 0.058 55.296 55.300 -0.103 0.000 1.333 159 M CB 0.210 32.770 32.600 -0.067 0.000 1.488 159 M HN 0.613 nan 8.290 nan 0.000 0.454 160 L N 1.749 122.961 121.223 -0.018 0.000 2.286 160 L HA 0.322 4.662 4.340 -0.000 0.000 0.203 160 L C 0.688 177.639 176.870 0.136 0.000 1.068 160 L CA 1.371 56.245 54.840 0.058 0.000 0.811 160 L CB 0.034 42.079 42.059 -0.023 0.000 0.989 160 L HN 0.487 nan 8.230 nan 0.000 0.467 161 D N -0.760 119.655 120.400 0.025 0.000 2.304 161 D HA 0.090 4.730 4.640 -0.000 0.000 0.247 161 D C 0.722 176.996 176.300 -0.042 0.000 1.089 161 D CA 0.728 54.726 54.000 -0.004 0.000 0.910 161 D CB 1.955 42.739 40.800 -0.026 0.000 1.199 161 D HN 0.347 nan 8.370 nan 0.000 0.426 162 T N 0.420 114.923 114.554 -0.084 0.000 3.065 162 T HA 0.123 4.473 4.350 -0.000 0.000 0.252 162 T C 1.967 176.653 174.700 -0.024 0.000 1.099 162 T CA 0.164 62.192 62.100 -0.119 0.000 1.063 162 T CB 0.114 68.867 68.868 -0.193 0.000 0.948 162 T HN 0.413 nan 8.240 nan 0.000 0.506 163 I N 2.028 122.608 120.570 0.016 0.000 2.810 163 I HA -0.017 4.153 4.170 -0.000 0.000 0.262 163 I C 2.846 179.061 176.117 0.164 0.000 1.131 163 I CA 0.824 62.173 61.300 0.082 0.000 1.453 163 I CB -0.165 37.893 38.000 0.098 0.000 1.161 163 I HN 0.321 nan 8.210 nan 0.000 0.444 164 S N 1.620 117.387 115.700 0.111 0.000 2.400 164 S HA -0.082 4.388 4.470 -0.000 0.000 0.232 164 S C -0.473 174.241 174.600 0.191 0.000 1.025 164 S CA 0.870 59.151 58.200 0.135 0.000 0.993 164 S CB -1.935 61.241 63.200 -0.040 0.000 0.808 164 S HN 0.211 nan 8.310 nan 0.000 0.478 165 P HA -0.102 nan 4.420 nan 0.000 0.218 165 P C 1.539 178.910 177.300 0.118 0.000 1.146 165 P CA 1.175 64.344 63.100 0.114 0.000 0.813 165 P CB -0.169 31.584 31.700 0.088 0.000 0.778 166 Q N -2.113 117.742 119.800 0.092 0.000 2.291 166 Q HA -0.135 4.205 4.340 -0.000 0.000 0.206 166 Q C 1.532 177.467 176.000 -0.108 0.000 0.976 166 Q CA 1.442 57.216 55.803 -0.048 0.000 0.875 166 Q CB -0.550 28.085 28.738 -0.171 0.000 0.927 166 Q HN 0.488 nan 8.270 nan 0.000 0.450 167 Y N -1.243 119.042 120.300 -0.023 0.000 2.503 167 Y HA 0.003 4.553 4.550 -0.000 0.000 0.278 167 Y C 1.575 177.451 175.900 -0.041 0.000 1.111 167 Y CA 0.385 58.462 58.100 -0.039 0.000 1.270 167 Y CB 0.593 39.012 38.460 -0.068 0.000 1.063 167 Y HN -0.005 nan 8.280 nan 0.000 0.548 168 L N -1.885 119.415 121.223 0.128 0.000 3.039 168 L HA 0.438 4.778 4.340 -0.000 0.000 0.269 168 L C 2.057 179.043 176.870 0.193 0.000 1.169 168 L CA 0.560 55.468 54.840 0.113 0.000 0.986 168 L CB -1.423 40.612 42.059 -0.039 0.000 1.377 168 L HN 0.073 nan 8.230 nan 0.000 0.575 169 A N 1.784 124.713 122.820 0.182 0.000 1.940 169 A HA -0.274 4.046 4.320 -0.000 0.000 0.221 169 A C 1.871 179.595 177.584 0.233 0.000 1.190 169 A CA 2.395 54.590 52.037 0.264 0.000 0.647 169 A CB -0.655 18.492 19.000 0.244 0.000 0.821 169 A HN 0.625 nan 8.150 nan 0.000 0.457 170 D N -0.301 120.194 120.400 0.158 0.000 2.378 170 D HA -0.072 4.568 4.640 -0.000 0.000 0.222 170 D C 1.355 177.724 176.300 0.114 0.000 0.980 170 D CA 0.919 54.995 54.000 0.127 0.000 0.907 170 D CB -0.320 40.531 40.800 0.086 0.000 0.899 170 D HN 0.538 nan 8.370 nan 0.000 0.527 171 L N 0.036 121.338 121.223 0.132 0.000 2.731 171 L HA 0.200 4.540 4.340 -0.000 0.000 0.240 171 L C 0.368 177.226 176.870 -0.020 0.000 1.120 171 L CA -0.203 54.697 54.840 0.100 0.000 0.913 171 L CB 1.058 43.249 42.059 0.220 0.000 1.213 171 L HN -0.196 nan 8.230 nan 0.000 0.515 172 V N -0.396 119.472 119.914 -0.076 0.000 2.509 172 V HA 0.174 4.294 4.120 -0.000 0.000 0.284 172 V C 0.932 176.770 176.094 -0.427 0.000 1.047 172 V CA 0.155 62.240 62.300 -0.359 0.000 0.952 172 V CB 1.684 33.130 31.823 -0.628 0.000 0.988 172 V HN 0.123 nan 8.190 nan 0.000 0.469 173 S N 3.061 118.561 115.700 -0.334 0.000 2.526 173 S HA 0.346 4.816 4.470 -0.000 0.000 0.220 173 S C -0.235 174.355 174.600 -0.016 0.000 1.017 173 S CA 0.012 58.144 58.200 -0.112 0.000 0.930 173 S CB 0.223 63.413 63.200 -0.017 0.000 0.856 173 S HN 0.653 nan 8.310 nan 0.000 0.497 174 F N 0.436 120.156 119.950 -0.384 0.000 2.641 174 F HA 0.658 5.185 4.527 -0.000 0.000 0.308 174 F C -0.806 174.833 175.800 -0.269 0.000 1.105 174 F CA -0.539 57.370 58.000 -0.151 0.000 0.964 174 F CB 0.980 39.977 39.000 -0.004 0.000 1.294 174 F HN -0.040 nan 8.300 nan 0.000 0.442 175 G N 2.561 110.667 108.800 -1.157 0.000 2.591 175 G HA2 0.760 4.720 3.960 -0.000 0.000 0.306 175 G HA3 0.760 4.720 3.960 -0.000 0.000 0.306 175 G C -2.070 172.018 174.900 -1.354 0.000 1.334 175 G CA -0.578 43.966 45.100 -0.926 0.000 0.981 175 G HN 1.014 nan 8.290 nan 0.000 0.491 176 A N 1.652 123.941 122.820 -0.884 0.000 2.374 176 A HA 0.796 5.116 4.320 -0.000 0.000 0.317 176 A C -0.788 176.568 177.584 -0.381 0.000 1.094 176 A CA -0.641 51.077 52.037 -0.532 0.000 0.765 176 A CB 1.255 20.209 19.000 -0.078 0.000 1.268 176 A HN 0.549 nan 8.150 nan 0.000 0.438 177 I N 2.512 122.858 120.570 -0.373 0.000 2.354 177 I HA 0.315 4.485 4.170 -0.000 0.000 0.286 177 I C 1.124 177.163 176.117 -0.130 0.000 1.007 177 I CA -0.189 60.955 61.300 -0.261 0.000 1.167 177 I CB 0.483 38.278 38.000 -0.342 0.000 1.320 177 I HN 0.813 nan 8.210 nan 0.000 0.458 178 G N 4.057 112.783 108.800 -0.122 0.000 2.690 178 G HA2 0.237 4.197 3.960 -0.000 0.000 0.239 178 G HA3 0.237 4.197 3.960 -0.000 0.000 0.239 178 G C 1.025 175.885 174.900 -0.066 0.000 1.233 178 G CA 0.238 45.285 45.100 -0.087 0.000 0.847 178 G HN 0.779 nan 8.290 nan 0.000 0.588 179 A N 0.684 123.472 122.820 -0.055 0.000 2.024 179 A HA -0.079 4.241 4.320 -0.000 0.000 0.220 179 A C 2.338 179.899 177.584 -0.040 0.000 1.164 179 A CA 1.383 53.403 52.037 -0.029 0.000 0.643 179 A CB -0.178 18.807 19.000 -0.025 0.000 0.806 179 A HN 0.659 nan 8.150 nan 0.000 0.451 180 R N -0.797 119.663 120.500 -0.065 0.000 2.310 180 R HA 0.038 4.378 4.340 -0.000 0.000 0.202 180 R C 1.022 177.251 176.300 -0.119 0.000 0.933 180 R CA 1.180 57.236 56.100 -0.072 0.000 1.054 180 R CB 0.041 30.305 30.300 -0.061 0.000 0.985 180 R HN 0.660 nan 8.270 nan 0.000 0.489 181 T N -5.555 108.895 114.554 -0.174 0.000 3.058 181 T HA 0.092 4.442 4.350 -0.000 0.000 0.278 181 T C 1.456 176.066 174.700 -0.150 0.000 0.974 181 T CA -0.205 61.712 62.100 -0.305 0.000 0.893 181 T CB 0.570 68.950 68.868 -0.813 0.000 1.138 181 T HN -0.180 nan 8.240 nan 0.000 0.529 182 T N 2.401 116.941 114.554 -0.023 0.000 2.881 182 T HA -0.026 4.324 4.350 -0.000 0.000 0.270 182 T C 1.593 176.281 174.700 -0.020 0.000 1.068 182 T CA 1.309 63.471 62.100 0.103 0.000 1.131 182 T CB -0.185 68.759 68.868 0.126 0.000 0.871 182 T HN 0.514 nan 8.240 nan 0.000 0.479 183 E N 0.691 120.868 120.200 -0.039 0.000 2.385 183 E HA 0.080 4.430 4.350 -0.000 0.000 0.194 183 E C 0.806 177.383 176.600 -0.038 0.000 1.013 183 E CA -0.202 56.167 56.400 -0.052 0.000 0.866 183 E CB 0.221 29.897 29.700 -0.041 0.000 0.832 183 E HN 0.211 nan 8.360 nan 0.000 0.500 184 S N 0.826 116.517 115.700 -0.014 0.000 2.516 184 S HA -0.058 4.412 4.470 -0.000 0.000 0.282 184 S C 0.895 175.509 174.600 0.024 0.000 1.286 184 S CA -0.139 58.080 58.200 0.033 0.000 1.066 184 S CB 1.215 64.491 63.200 0.127 0.000 0.884 184 S HN 0.245 nan 8.310 nan 0.000 0.491 185 Q N 4.165 123.949 119.800 -0.027 0.000 2.224 185 Q HA -0.050 4.290 4.340 -0.000 0.000 0.203 185 Q C 1.517 177.417 176.000 -0.167 0.000 0.970 185 Q CA 1.436 57.185 55.803 -0.090 0.000 0.865 185 Q CB -0.139 28.554 28.738 -0.075 0.000 0.922 185 Q HN 0.924 nan 8.270 nan 0.000 0.445 186 L N -0.762 120.378 121.223 -0.138 0.000 2.141 186 L HA -0.147 4.193 4.340 -0.000 0.000 0.209 186 L C 1.826 178.464 176.870 -0.387 0.000 1.094 186 L CA 1.102 55.762 54.840 -0.299 0.000 0.763 186 L CB -0.422 41.484 42.059 -0.256 0.000 0.908 186 L HN 0.333 nan 8.230 nan 0.000 0.437 187 H N -0.526 118.450 119.070 -0.156 0.000 2.482 187 H HA 0.024 4.579 4.556 -0.000 0.000 0.286 187 H C 2.357 177.660 175.328 -0.041 0.000 1.017 187 H CA 0.774 56.767 56.048 -0.091 0.000 1.322 187 H CB 0.136 29.890 29.762 -0.012 0.000 1.426 187 H HN 0.133 nan 8.280 nan 0.000 0.546 188 R N 0.551 121.063 120.500 0.020 0.000 2.073 188 R HA -0.080 4.260 4.340 -0.000 0.000 0.229 188 R C 1.915 178.074 176.300 -0.234 0.000 1.120 188 R CA 1.341 57.431 56.100 -0.017 0.000 0.967 188 R CB -0.005 30.212 30.300 -0.138 0.000 0.862 188 R HN 0.485 nan 8.270 nan 0.000 0.436 189 E N 0.838 120.737 120.200 -0.502 0.000 2.038 189 E HA -0.229 4.120 4.350 -0.000 0.000 0.195 189 E C 1.993 178.326 176.600 -0.445 0.000 1.000 189 E CA 1.206 57.167 56.400 -0.732 0.000 0.803 189 E CB -0.226 28.832 29.700 -1.071 0.000 0.750 189 E HN 0.106 nan 8.360 nan 0.000 0.448 190 L N 1.310 122.268 121.223 -0.441 0.000 2.013 190 L HA -0.215 4.125 4.340 -0.000 0.000 0.212 190 L C 2.258 179.067 176.870 -0.103 0.000 1.073 190 L CA 2.325 57.020 54.840 -0.242 0.000 0.753 190 L CB -0.691 41.208 42.059 -0.267 0.000 0.890 190 L HN 0.065 nan 8.230 nan 0.000 0.432 191 A N -0.767 122.013 122.820 -0.066 0.000 1.933 191 A HA -0.201 4.119 4.320 -0.000 0.000 0.218 191 A C 2.428 180.011 177.584 -0.002 0.000 1.175 191 A CA 1.873 53.888 52.037 -0.037 0.000 0.628 191 A CB -1.190 17.861 19.000 0.086 0.000 0.814 191 A HN 0.724 nan 8.150 nan 0.000 0.444 192 S N -1.048 114.690 115.700 0.063 0.000 2.500 192 S HA 0.115 4.585 4.470 -0.000 0.000 0.239 192 S C 1.463 176.108 174.600 0.075 0.000 0.989 192 S CA 1.172 59.450 58.200 0.130 0.000 0.951 192 S CB -0.398 62.997 63.200 0.325 0.000 0.759 192 S HN 0.711 nan 8.310 nan 0.000 0.523 193 G N 0.269 109.091 108.800 0.037 0.000 3.192 193 G HA2 0.428 4.388 3.960 -0.000 0.000 0.239 193 G HA3 0.428 4.388 3.960 -0.000 0.000 0.239 193 G C 0.124 174.953 174.900 -0.117 0.000 1.084 193 G CA -0.510 44.590 45.100 -0.000 0.000 0.784 193 G HN 0.434 nan 8.290 nan 0.000 0.540 194 L N 1.404 122.487 121.223 -0.234 0.000 2.349 194 L HA 0.220 4.560 4.340 -0.000 0.000 0.275 194 L C 1.035 177.552 176.870 -0.588 0.000 1.115 194 L CA -0.435 54.082 54.840 -0.538 0.000 0.820 194 L CB 1.701 43.263 42.059 -0.829 0.000 1.135 194 L HN -0.045 nan 8.230 nan 0.000 0.445 195 S N 2.650 118.001 115.700 -0.582 0.000 2.786 195 S HA 0.164 4.634 4.470 -0.000 0.000 0.223 195 S C -0.309 174.224 174.600 -0.112 0.000 0.956 195 S CA 0.058 58.110 58.200 -0.247 0.000 0.961 195 S CB -0.749 62.427 63.200 -0.040 0.000 0.784 195 S HN 0.459 nan 8.310 nan 0.000 0.519 196 F N -1.840 118.157 119.950 0.077 0.000 2.685 196 F HA 0.700 5.227 4.527 -0.000 0.000 0.315 196 F C -3.425 172.458 175.800 0.138 0.000 1.126 196 F CA -3.627 54.438 58.000 0.109 0.000 0.950 196 F CB -0.200 38.845 39.000 0.076 0.000 1.360 196 F HN -0.343 nan 8.300 nan 0.000 0.469 197 P HA 0.254 nan 4.420 nan 0.000 0.268 197 P C -1.067 176.466 177.300 0.388 0.000 1.208 197 P CA -0.107 63.266 63.100 0.454 0.000 0.777 197 P CB 0.905 32.900 31.700 0.491 0.000 0.875 198 V N 2.261 122.297 119.914 0.205 0.000 2.638 198 V HA 0.637 4.757 4.120 -0.000 0.000 0.306 198 V C 0.431 176.208 176.094 -0.529 0.000 1.052 198 V CA -0.515 61.663 62.300 -0.203 0.000 0.885 198 V CB 2.073 33.692 31.823 -0.339 0.000 0.999 198 V HN 0.698 nan 8.190 nan 0.000 0.424 199 G N 3.049 111.419 108.800 -0.717 0.000 2.372 199 G HA2 0.671 4.631 3.960 -0.000 0.000 0.323 199 G HA3 0.671 4.631 3.960 -0.000 0.000 0.323 199 G C -1.221 173.303 174.900 -0.625 0.000 1.152 199 G CA -0.330 44.151 45.100 -1.032 0.000 0.906 199 G HN 0.423 nan 8.290 nan 0.000 0.460 200 F N 2.641 122.412 119.950 -0.298 0.000 2.385 200 F HA 0.357 4.884 4.527 -0.000 0.000 0.360 200 F C 0.868 176.621 175.800 -0.078 0.000 1.122 200 F CA -0.964 56.952 58.000 -0.140 0.000 1.090 200 F CB 1.735 40.676 39.000 -0.097 0.000 1.150 200 F HN 0.022 nan 8.300 nan 0.000 0.472 201 K N 3.860 124.320 120.400 0.100 0.000 2.382 201 K HA 0.052 4.372 4.320 -0.000 0.000 0.275 201 K C 0.346 177.001 176.600 0.092 0.000 1.009 201 K CA -0.203 56.133 56.287 0.080 0.000 0.970 201 K CB 0.408 32.925 32.500 0.029 0.000 0.934 201 K HN 0.761 nan 8.250 nan 0.000 0.479 202 N N -0.105 118.645 118.700 0.084 0.000 2.288 202 N HA 0.018 4.758 4.740 -0.000 0.000 0.237 202 N C 0.500 176.036 175.510 0.043 0.000 1.311 202 N CA -0.403 52.686 53.050 0.065 0.000 0.909 202 N CB 0.209 38.736 38.487 0.067 0.000 1.167 202 N HN 0.430 nan 8.380 nan 0.000 0.476 203 G N -1.263 107.554 108.800 0.028 0.000 2.614 203 G HA2 0.062 4.022 3.960 -0.000 0.000 0.239 203 G HA3 0.062 4.022 3.960 -0.000 0.000 0.239 203 G C 1.281 176.194 174.900 0.021 0.000 1.240 203 G CA 0.104 45.213 45.100 0.016 0.000 0.842 203 G HN 0.729 nan 8.290 nan 0.000 0.584 204 T N -1.534 113.029 114.554 0.014 0.000 3.007 204 T HA -0.151 4.199 4.350 -0.000 0.000 0.270 204 T C 1.539 176.255 174.700 0.026 0.000 1.107 204 T CA 1.507 63.620 62.100 0.021 0.000 1.118 204 T CB -0.071 68.805 68.868 0.014 0.000 0.889 204 T HN 0.626 nan 8.240 nan 0.000 0.506 205 D N 1.319 121.731 120.400 0.020 0.000 2.349 205 D HA 0.132 4.772 4.640 -0.000 0.000 0.224 205 D C 1.660 177.974 176.300 0.023 0.000 1.029 205 D CA 0.687 54.699 54.000 0.019 0.000 0.879 205 D CB -0.759 40.048 40.800 0.012 0.000 0.906 205 D HN 0.604 nan 8.370 nan 0.000 0.528 206 G N 0.425 109.243 108.800 0.031 0.000 2.176 206 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.253 206 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.253 206 G C 0.431 175.349 174.900 0.030 0.000 0.979 206 G CA 0.604 45.725 45.100 0.035 0.000 0.641 206 G HN 0.796 nan 8.290 nan 0.000 0.530 207 T N -2.184 112.385 114.554 0.024 0.000 2.943 207 T HA 0.722 5.072 4.350 -0.000 0.000 0.284 207 T C 1.166 175.881 174.700 0.025 0.000 1.015 207 T CA -0.389 61.724 62.100 0.021 0.000 1.042 207 T CB 2.045 70.921 68.868 0.012 0.000 1.055 207 T HN 0.261 nan 8.240 nan 0.000 0.500 208 L N 1.762 123.001 121.223 0.026 0.000 2.209 208 L HA 0.181 4.521 4.340 -0.000 0.000 0.207 208 L C 2.107 178.986 176.870 0.015 0.000 1.094 208 L CA 1.222 56.081 54.840 0.031 0.000 0.790 208 L CB -1.482 40.600 42.059 0.039 0.000 0.932 208 L HN 0.757 nan 8.230 nan 0.000 0.447 209 N N -0.154 118.549 118.700 0.006 0.000 2.106 209 N HA -0.279 4.460 4.740 -0.000 0.000 0.200 209 N C 1.834 177.326 175.510 -0.029 0.000 1.014 209 N CA 2.523 55.568 53.050 -0.008 0.000 0.891 209 N CB -1.020 37.462 38.487 -0.009 0.000 1.069 209 N HN 0.394 nan 8.380 nan 0.000 0.490 210 V N -2.361 117.533 119.914 -0.033 0.000 2.490 210 V HA -0.061 4.059 4.120 -0.000 0.000 0.250 210 V C 2.079 178.108 176.094 -0.109 0.000 1.061 210 V CA 1.831 64.093 62.300 -0.064 0.000 1.064 210 V CB -1.238 30.557 31.823 -0.046 0.000 0.670 210 V HN 0.373 nan 8.190 nan 0.000 0.461 211 A N 0.279 123.062 122.820 -0.061 0.000 1.929 211 A HA 0.014 4.334 4.320 -0.000 0.000 0.216 211 A C 2.339 179.860 177.584 -0.105 0.000 1.176 211 A CA 1.779 53.778 52.037 -0.064 0.000 0.628 211 A CB -0.674 18.359 19.000 0.055 0.000 0.816 211 A HN 0.431 nan 8.150 nan 0.000 0.444 212 V N 0.768 120.654 119.914 -0.047 0.000 2.358 212 V HA -0.216 3.903 4.120 -0.000 0.000 0.246 212 V C 2.073 178.121 176.094 -0.078 0.000 1.047 212 V CA 2.200 64.484 62.300 -0.028 0.000 1.035 212 V CB -0.778 31.047 31.823 0.004 0.000 0.658 212 V HN 0.482 nan 8.190 nan 0.000 0.452 213 D N 0.558 120.896 120.400 -0.103 0.000 2.144 213 D HA -0.115 4.525 4.640 -0.000 0.000 0.199 213 D C 2.224 178.398 176.300 -0.210 0.000 0.984 213 D CA 1.594 55.524 54.000 -0.117 0.000 0.834 213 D CB -0.282 40.457 40.800 -0.102 0.000 0.955 213 D HN 0.446 nan 8.370 nan 0.000 0.465 214 A N 0.462 123.049 122.820 -0.388 0.000 1.902 214 A HA -0.183 4.137 4.320 -0.000 0.000 0.217 214 A C 2.556 179.697 177.584 -0.739 0.000 1.181 214 A CA 1.271 52.834 52.037 -0.789 0.000 0.623 214 A CB -0.956 17.146 19.000 -1.496 0.000 0.818 214 A HN 0.339 nan 8.150 nan 0.000 0.443 215 C N -1.523 117.504 119.300 -0.455 0.000 2.429 215 C HA -0.095 4.365 4.460 -0.000 0.000 0.277 215 C C 2.873 177.879 174.990 0.027 0.000 1.262 215 C CA 1.372 60.354 59.018 -0.060 0.000 1.733 215 C CB -1.149 26.638 27.740 0.079 0.000 2.010 215 C HN 0.713 nan 8.230 nan 0.000 0.483 216 Q N 0.966 120.769 119.800 0.004 0.000 2.030 216 Q HA -0.100 4.240 4.340 -0.000 0.000 0.204 216 Q C 2.376 178.483 176.000 0.178 0.000 0.986 216 Q CA 2.335 58.194 55.803 0.093 0.000 0.843 216 Q CB -0.561 28.205 28.738 0.046 0.000 0.904 216 Q HN 0.640 nan 8.270 nan 0.000 0.420 217 A N 0.079 122.929 122.820 0.050 0.000 1.883 217 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 217 A C 2.192 179.965 177.584 0.315 0.000 1.186 217 A CA 1.996 54.094 52.037 0.103 0.000 0.624 217 A CB -1.122 17.873 19.000 -0.008 0.000 0.822 217 A HN 0.457 nan 8.150 nan 0.000 0.444 218 A N -0.683 122.252 122.820 0.192 0.000 2.121 218 A HA 0.329 4.649 4.320 -0.000 0.000 0.218 218 A C 2.186 179.921 177.584 0.251 0.000 1.154 218 A CA 1.458 53.648 52.037 0.255 0.000 0.679 218 A CB -0.647 18.531 19.000 0.297 0.000 0.795 218 A HN 1.031 nan 8.150 nan 0.000 0.458 219 A N -1.057 121.901 122.820 0.230 0.000 2.167 219 A HA 0.099 4.419 4.320 -0.000 0.000 0.214 219 A C 0.974 178.557 177.584 -0.002 0.000 1.151 219 A CA 0.091 52.188 52.037 0.101 0.000 0.735 219 A CB -0.396 18.635 19.000 0.051 0.000 0.802 219 A HN 0.659 nan 8.150 nan 0.000 0.467 220 H N -0.714 118.379 119.070 0.038 0.000 2.508 220 H HA 0.349 4.905 4.556 -0.000 0.000 0.344 220 H C -0.079 175.173 175.328 -0.127 0.000 1.192 220 H CA -0.242 55.760 56.048 -0.078 0.000 1.290 220 H CB 1.310 30.965 29.762 -0.179 0.000 1.571 220 H HN 0.242 nan 8.280 nan 0.000 0.555 221 S N 0.985 116.658 115.700 -0.046 0.000 2.565 221 S HA 0.117 4.587 4.470 -0.000 0.000 0.276 221 S C -0.596 173.888 174.600 -0.193 0.000 1.326 221 S CA -0.399 57.766 58.200 -0.060 0.000 1.045 221 S CB 0.127 63.299 63.200 -0.047 0.000 0.918 221 S HN 0.502 nan 8.310 nan 0.000 0.505 222 H N 2.304 121.428 119.070 0.089 0.000 2.851 222 H HA 0.377 4.933 4.556 -0.000 0.000 0.372 222 H C -0.851 174.513 175.328 0.060 0.000 1.158 222 H CA -0.596 55.580 56.048 0.213 0.000 1.159 222 H CB 1.527 31.492 29.762 0.339 0.000 1.757 222 H HN 0.718 nan 8.280 nan 0.000 0.546 223 H N 2.770 122.006 119.070 0.275 0.000 2.489 223 H HA 0.342 4.898 4.556 -0.000 0.000 0.343 223 H C -0.690 174.760 175.328 0.203 0.000 1.086 223 H CA -0.483 55.603 56.048 0.062 0.000 1.198 223 H CB 1.677 31.457 29.762 0.030 0.000 1.490 223 H HN 0.485 nan 8.280 nan 0.000 0.504 224 F N -0.701 119.316 119.950 0.113 0.000 2.770 224 F HA 0.386 4.913 4.527 -0.000 0.000 0.313 224 F C -1.547 174.270 175.800 0.028 0.000 1.154 224 F CA -1.332 56.705 58.000 0.061 0.000 0.923 224 F CB 0.957 39.975 39.000 0.031 0.000 1.301 224 F HN 0.219 nan 8.300 nan 0.000 0.449 225 M N 1.881 121.639 119.600 0.262 0.000 2.185 225 M HA 0.613 5.093 4.480 -0.000 0.000 0.357 225 M C 0.199 176.642 176.300 0.238 0.000 1.260 225 M CA 0.208 55.595 55.300 0.145 0.000 1.124 225 M CB 0.904 33.566 32.600 0.104 0.000 1.600 225 M HN 0.950 nan 8.290 nan 0.000 0.467 226 G N 1.669 110.539 108.800 0.117 0.000 2.692 226 G HA2 0.594 4.554 3.960 -0.000 0.000 0.291 226 G HA3 0.594 4.554 3.960 -0.000 0.000 0.291 226 G C -1.544 173.385 174.900 0.049 0.000 1.423 226 G CA -0.650 44.532 45.100 0.137 0.000 0.843 226 G HN 0.503 nan 8.290 nan 0.000 0.486 227 V N 1.116 121.057 119.914 0.045 0.000 2.546 227 V HA 0.547 4.667 4.120 -0.000 0.000 0.284 227 V C 1.157 177.233 176.094 -0.030 0.000 1.050 227 V CA -0.018 62.290 62.300 0.014 0.000 0.981 227 V CB 1.050 32.892 31.823 0.031 0.000 0.990 227 V HN 1.084 nan 8.190 nan 0.000 0.474 228 T N 1.502 116.023 114.554 -0.056 0.000 2.884 228 T HA 0.343 4.693 4.350 -0.000 0.000 0.277 228 T C 0.861 175.438 174.700 -0.206 0.000 0.976 228 T CA -0.677 61.347 62.100 -0.126 0.000 0.956 228 T CB 0.921 69.719 68.868 -0.117 0.000 1.113 228 T HN 0.508 nan 8.240 nan 0.000 0.554 229 K N -0.458 119.740 120.400 -0.336 0.000 2.442 229 K HA -0.070 4.250 4.320 -0.000 0.000 0.198 229 K C 1.403 177.804 176.600 -0.331 0.000 1.044 229 K CA 0.796 56.852 56.287 -0.384 0.000 0.948 229 K CB -0.172 32.086 32.500 -0.404 0.000 0.762 229 K HN 0.539 nan 8.250 nan 0.000 0.472 230 H N -1.062 117.957 119.070 -0.086 0.000 2.539 230 H HA 0.140 4.696 4.556 -0.000 0.000 0.269 230 H C 1.196 176.495 175.328 -0.050 0.000 0.980 230 H CA 0.688 56.700 56.048 -0.061 0.000 1.152 230 H CB 0.662 30.398 29.762 -0.043 0.000 1.407 230 H HN 0.358 nan 8.280 nan 0.000 0.564 231 G N 1.154 109.961 108.800 0.012 0.000 2.147 231 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.244 231 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.244 231 G C 0.376 175.299 174.900 0.038 0.000 1.005 231 G CA 0.539 45.652 45.100 0.022 0.000 0.713 231 G HN 0.483 nan 8.290 nan 0.000 0.515 232 V N -3.135 116.803 119.914 0.040 0.000 2.864 232 V HA 0.973 5.093 4.120 -0.000 0.000 0.314 232 V C 0.440 176.547 176.094 0.021 0.000 1.073 232 V CA -0.759 61.561 62.300 0.033 0.000 0.956 232 V CB 1.790 33.637 31.823 0.039 0.000 1.023 232 V HN 1.727 nan 8.190 nan 0.000 0.435 233 A N 2.171 125.002 122.820 0.017 0.000 2.363 233 A HA 0.921 5.241 4.320 -0.000 0.000 0.270 233 A C 0.343 177.931 177.584 0.007 0.000 1.121 233 A CA 0.322 52.369 52.037 0.016 0.000 0.800 233 A CB 0.250 19.262 19.000 0.020 0.000 1.052 233 A HN 2.335 nan 8.150 nan 0.000 0.493 234 A N 1.903 124.720 122.820 -0.005 0.000 2.552 234 A HA 0.750 5.070 4.320 -0.000 0.000 0.288 234 A C -0.794 176.764 177.584 -0.044 0.000 1.193 234 A CA -0.621 51.404 52.037 -0.021 0.000 0.713 234 A CB 0.693 19.676 19.000 -0.028 0.000 1.305 234 A HN 0.735 nan 8.150 nan 0.000 0.424 235 I N 1.726 122.261 120.570 -0.058 0.000 2.304 235 I HA 0.292 4.462 4.170 -0.000 0.000 0.291 235 I C -0.083 175.924 176.117 -0.184 0.000 1.018 235 I CA -0.011 61.236 61.300 -0.089 0.000 1.260 235 I CB 1.436 39.415 38.000 -0.035 0.000 1.390 235 I HN 0.538 nan 8.210 nan 0.000 0.475 236 T N 4.254 118.582 114.554 -0.376 0.000 2.882 236 T HA 0.335 4.685 4.350 -0.000 0.000 0.287 236 T C 0.080 174.414 174.700 -0.610 0.000 0.992 236 T CA -0.286 61.489 62.100 -0.541 0.000 1.076 236 T CB 1.193 69.552 68.868 -0.849 0.000 0.961 236 T HN 0.472 nan 8.240 nan 0.000 0.490 237 T N 2.886 117.171 114.554 -0.449 0.000 2.847 237 T HA 0.526 4.875 4.350 -0.000 0.000 0.291 237 T C 0.285 174.793 174.700 -0.319 0.000 0.998 237 T CA -0.817 60.992 62.100 -0.484 0.000 0.967 237 T CB 1.049 69.669 68.868 -0.413 0.000 0.954 237 T HN 0.788 nan 8.240 nan 0.000 0.441 238 T N -0.169 114.245 114.554 -0.233 0.000 2.944 238 T HA 0.472 4.821 4.350 -0.000 0.000 0.284 238 T C 1.112 175.772 174.700 -0.066 0.000 1.010 238 T CA -0.941 61.115 62.100 -0.074 0.000 1.025 238 T CB 1.565 70.496 68.868 0.105 0.000 1.079 238 T HN 0.603 nan 8.240 nan 0.000 0.516 239 K N 0.184 120.559 120.400 -0.041 0.000 2.352 239 K HA 0.503 4.822 4.320 -0.000 0.000 0.194 239 K C 0.886 177.470 176.600 -0.027 0.000 1.038 239 K CA 0.017 56.276 56.287 -0.045 0.000 1.023 239 K CB -0.114 32.354 32.500 -0.053 0.000 0.840 239 K HN 1.235 nan 8.250 nan 0.000 0.519 240 G N 1.247 110.054 108.800 0.013 0.000 2.770 240 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.686 240 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.686 240 G C -1.914 172.981 174.900 -0.008 0.000 1.180 240 G CA -0.749 44.371 45.100 0.033 0.000 0.767 240 G HN 0.247 nan 8.290 nan 0.000 0.646 241 N N 1.072 119.786 118.700 0.023 0.000 2.476 241 N HA 0.306 5.046 4.740 -0.000 0.000 0.257 241 N C 1.280 176.787 175.510 -0.004 0.000 0.970 241 N CA -0.250 52.792 53.050 -0.013 0.000 0.938 241 N CB 1.305 39.808 38.487 0.027 0.000 1.144 241 N HN 0.728 nan 8.380 nan 0.000 0.500 242 E N 2.709 122.833 120.200 -0.127 0.000 2.489 242 E HA -0.062 4.288 4.350 -0.000 0.000 0.193 242 E C -0.420 176.211 176.600 0.052 0.000 1.057 242 E CA 0.550 56.900 56.400 -0.084 0.000 0.866 242 E CB -0.373 29.225 29.700 -0.169 0.000 0.916 242 E HN 0.646 nan 8.360 nan 0.000 0.500 243 H N -0.004 119.144 119.070 0.129 0.000 2.539 243 H HA 0.320 4.875 4.556 -0.000 0.000 0.293 243 H C -0.600 174.896 175.328 0.280 0.000 1.156 243 H CA -0.845 55.315 56.048 0.186 0.000 1.012 243 H CB 0.159 30.017 29.762 0.161 0.000 1.600 243 H HN 0.084 nan 8.280 nan 0.000 0.538 244 C N 1.674 121.201 119.300 0.379 0.000 2.376 244 C HA 0.531 4.991 4.460 -0.000 0.000 0.335 244 C C -0.175 175.080 174.990 0.442 0.000 1.229 244 C CA -0.733 58.498 59.018 0.355 0.000 1.867 244 C CB -0.531 27.436 27.740 0.379 0.000 2.319 244 C HN 0.586 nan 8.230 nan 0.000 0.515 245 F N 0.213 120.324 119.950 0.268 0.000 2.664 245 F HA 0.836 5.363 4.527 -0.000 0.000 0.317 245 F C -0.893 175.060 175.800 0.255 0.000 1.108 245 F CA -1.382 56.753 58.000 0.225 0.000 0.957 245 F CB 0.223 39.325 39.000 0.170 0.000 1.365 245 F HN 0.232 nan 8.300 nan 0.000 0.475 246 V N 2.568 122.688 119.914 0.343 0.000 2.567 246 V HA 0.408 4.528 4.120 -0.000 0.000 0.289 246 V C 0.046 176.309 176.094 0.281 0.000 1.049 246 V CA -0.574 61.864 62.300 0.231 0.000 0.969 246 V CB 1.386 33.327 31.823 0.197 0.000 0.995 246 V HN 0.607 nan 8.190 nan 0.000 0.471 247 I N 5.220 125.900 120.570 0.184 0.000 2.418 247 I HA 0.381 4.551 4.170 -0.000 0.000 0.287 247 I C -0.550 175.669 176.117 0.169 0.000 1.008 247 I CA -0.487 60.937 61.300 0.206 0.000 1.104 247 I CB 1.696 39.796 38.000 0.166 0.000 1.264 247 I HN 0.345 nan 8.210 nan 0.000 0.438 248 L N 7.180 128.511 121.223 0.179 0.000 2.278 248 L HA 0.349 4.689 4.340 -0.000 0.000 0.287 248 L C 0.547 177.528 176.870 0.185 0.000 1.072 248 L CA -0.324 54.615 54.840 0.165 0.000 0.819 248 L CB 0.350 42.511 42.059 0.170 0.000 1.176 248 L HN 0.702 nan 8.230 nan 0.000 0.435 249 R N 1.468 122.066 120.500 0.164 0.000 2.616 249 R HA 0.463 4.803 4.340 -0.000 0.000 0.427 249 R C 0.393 176.798 176.300 0.174 0.000 1.030 249 R CA -0.048 56.163 56.100 0.185 0.000 1.133 249 R CB 0.162 30.552 30.300 0.150 0.000 1.444 249 R HN 0.644 nan 8.270 nan 0.000 0.578 250 G N -0.303 108.589 108.800 0.153 0.000 2.601 250 G HA2 0.198 4.158 3.960 -0.000 0.000 0.252 250 G HA3 0.198 4.158 3.960 -0.000 0.000 0.252 250 G C 0.266 175.222 174.900 0.093 0.000 1.294 250 G CA 0.032 45.206 45.100 0.124 0.000 0.912 250 G HN 1.306 nan 8.290 nan 0.000 0.574 251 G N -2.618 106.230 108.800 0.080 0.000 2.369 251 G HA2 0.471 4.431 3.960 -0.000 0.000 0.295 251 G HA3 0.471 4.431 3.960 -0.000 0.000 0.295 251 G C 0.414 175.342 174.900 0.046 0.000 1.298 251 G CA 0.325 45.462 45.100 0.062 0.000 0.940 251 G HN 1.189 nan 8.290 nan 0.000 0.536 252 K N 0.031 120.453 120.400 0.037 0.000 2.207 252 K HA -0.278 4.042 4.320 -0.000 0.000 0.208 252 K C 2.369 178.982 176.600 0.022 0.000 1.046 252 K CA 2.387 58.691 56.287 0.028 0.000 0.929 252 K CB -0.189 32.324 32.500 0.022 0.000 0.720 252 K HN 0.556 nan 8.250 nan 0.000 0.463 253 K N -0.832 119.580 120.400 0.020 0.000 2.400 253 K HA 0.152 4.472 4.320 -0.000 0.000 0.194 253 K C 0.554 177.159 176.600 0.008 0.000 1.033 253 K CA 0.521 56.816 56.287 0.012 0.000 1.021 253 K CB 0.768 33.274 32.500 0.009 0.000 0.808 253 K HN 0.142 nan 8.250 nan 0.000 0.505 254 G N 0.402 109.212 108.800 0.016 0.000 2.357 254 G HA2 -0.038 3.922 3.960 -0.000 0.000 0.643 254 G HA3 -0.038 3.922 3.960 -0.000 0.000 0.643 254 G C -0.661 174.246 174.900 0.011 0.000 1.358 254 G CA -0.620 44.485 45.100 0.009 0.000 0.986 254 G HN 0.367 nan 8.290 nan 0.000 0.620 255 T N -1.503 113.051 114.554 -0.001 0.000 2.903 255 T HA 0.433 4.783 4.350 -0.000 0.000 0.314 255 T C 0.739 175.374 174.700 -0.109 0.000 1.078 255 T CA 0.630 62.729 62.100 -0.001 0.000 1.114 255 T CB 1.067 69.936 68.868 0.001 0.000 0.987 255 T HN 1.765 nan 8.240 nan 0.000 0.548 256 N N -0.183 118.489 118.700 -0.047 0.000 2.588 256 N HA 0.116 4.856 4.740 -0.000 0.000 0.298 256 N C -0.205 175.309 175.510 0.006 0.000 1.718 256 N CA -0.866 52.150 53.050 -0.057 0.000 0.888 256 N CB -0.403 38.100 38.487 0.026 0.000 1.389 256 N HN 0.843 nan 8.380 nan 0.000 0.491 257 Y N -1.397 118.938 120.300 0.058 0.000 2.458 257 Y HA 0.385 4.935 4.550 -0.000 0.000 0.256 257 Y C 0.032 175.956 175.900 0.041 0.000 1.159 257 Y CA -1.331 56.808 58.100 0.066 0.000 1.261 257 Y CB -0.261 38.240 38.460 0.069 0.000 1.119 257 Y HN 0.040 nan 8.280 nan 0.000 0.524 258 D N 0.980 121.241 120.400 -0.231 0.000 2.414 258 D HA 0.167 4.807 4.640 -0.000 0.000 0.251 258 D C 1.140 177.434 176.300 -0.011 0.000 1.252 258 D CA 0.292 54.227 54.000 -0.110 0.000 0.999 258 D CB 1.517 42.187 40.800 -0.216 0.000 1.093 258 D HN 0.214 nan 8.370 nan 0.000 0.515 259 A N -0.325 122.495 122.820 0.001 0.000 2.016 259 A HA -0.134 4.186 4.320 -0.000 0.000 0.217 259 A C 2.074 179.659 177.584 0.001 0.000 1.162 259 A CA 0.863 52.908 52.037 0.014 0.000 0.662 259 A CB -0.406 18.603 19.000 0.015 0.000 0.812 259 A HN 0.441 nan 8.150 nan 0.000 0.450 260 K N 0.471 120.859 120.400 -0.018 0.000 2.031 260 K HA -0.011 4.309 4.320 -0.000 0.000 0.205 260 K C 2.168 178.758 176.600 -0.016 0.000 1.049 260 K CA 1.619 57.895 56.287 -0.018 0.000 0.939 260 K CB -0.489 31.993 32.500 -0.030 0.000 0.717 260 K HN 0.398 nan 8.250 nan 0.000 0.438 261 S N 0.757 116.437 115.700 -0.032 0.000 2.359 261 S HA -0.112 4.358 4.470 -0.000 0.000 0.224 261 S C 2.039 176.646 174.600 0.012 0.000 1.035 261 S CA 1.400 59.587 58.200 -0.021 0.000 1.018 261 S CB -0.267 62.902 63.200 -0.051 0.000 0.876 261 S HN 0.090 nan 8.310 nan 0.000 0.448 262 V N 1.874 121.802 119.914 0.023 0.000 2.594 262 V HA -0.182 3.938 4.120 -0.000 0.000 0.253 262 V C 2.512 178.627 176.094 0.036 0.000 1.069 262 V CA 1.535 63.862 62.300 0.045 0.000 1.082 262 V CB -1.162 30.695 31.823 0.056 0.000 0.680 262 V HN 0.536 nan 8.190 nan 0.000 0.469 263 A N -0.029 122.805 122.820 0.023 0.000 1.897 263 A HA -0.191 4.129 4.320 -0.000 0.000 0.215 263 A C 2.176 179.772 177.584 0.021 0.000 1.181 263 A CA 1.604 53.654 52.037 0.020 0.000 0.620 263 A CB -0.355 18.652 19.000 0.012 0.000 0.821 263 A HN 0.616 nan 8.150 nan 0.000 0.443 264 E N 0.074 120.284 120.200 0.017 0.000 2.106 264 E HA -0.060 4.290 4.350 -0.000 0.000 0.192 264 E C 2.308 178.924 176.600 0.027 0.000 0.984 264 E CA 0.800 57.211 56.400 0.017 0.000 0.806 264 E CB -0.323 29.384 29.700 0.012 0.000 0.750 264 E HN 0.595 nan 8.360 nan 0.000 0.458 265 A N 2.387 125.227 122.820 0.035 0.000 1.851 265 A HA -0.256 4.064 4.320 -0.000 0.000 0.216 265 A C 2.023 179.637 177.584 0.050 0.000 1.195 265 A CA 1.712 53.778 52.037 0.048 0.000 0.622 265 A CB -0.438 18.600 19.000 0.063 0.000 0.831 265 A HN 0.056 nan 8.150 nan 0.000 0.444 266 K N -0.264 120.164 120.400 0.048 0.000 2.160 266 K HA -0.132 4.188 4.320 -0.000 0.000 0.206 266 K C 2.230 178.853 176.600 0.039 0.000 1.047 266 K CA 1.093 57.407 56.287 0.046 0.000 0.930 266 K CB -0.391 32.133 32.500 0.040 0.000 0.720 266 K HN 0.479 nan 8.250 nan 0.000 0.450 267 A N 2.214 125.053 122.820 0.032 0.000 1.908 267 A HA -0.227 4.093 4.320 -0.000 0.000 0.218 267 A C 1.958 179.558 177.584 0.028 0.000 1.181 267 A CA 1.555 53.607 52.037 0.026 0.000 0.627 267 A CB -0.442 18.570 19.000 0.021 0.000 0.818 267 A HN 0.512 nan 8.150 nan 0.000 0.445 268 Q N -0.348 119.470 119.800 0.031 0.000 2.365 268 Q HA 0.335 4.675 4.340 -0.000 0.000 0.203 268 Q C -0.271 175.751 176.000 0.038 0.000 0.929 268 Q CA -0.199 55.622 55.803 0.030 0.000 0.948 268 Q CB -0.294 28.460 28.738 0.027 0.000 1.043 268 Q HN 0.541 nan 8.270 nan 0.000 0.505 269 L N 4.349 125.599 121.223 0.045 0.000 2.315 269 L HA 0.316 4.656 4.340 -0.000 0.000 0.283 269 L C -1.800 175.099 176.870 0.049 0.000 1.089 269 L CA -1.913 52.960 54.840 0.055 0.000 0.833 269 L CB 0.174 42.273 42.059 0.067 0.000 1.170 269 L HN 0.046 nan 8.230 nan 0.000 0.442 270 P HA 0.092 nan 4.420 nan 0.000 0.272 270 P C -0.471 176.857 177.300 0.046 0.000 1.240 270 P CA -0.539 62.587 63.100 0.044 0.000 0.791 270 P CB 0.805 32.532 31.700 0.045 0.000 0.978 271 A N 0.771 123.614 122.820 0.039 0.000 2.565 271 A HA 0.376 4.696 4.320 -0.000 0.000 0.237 271 A C 1.502 179.112 177.584 0.043 0.000 1.053 271 A CA 0.885 52.944 52.037 0.037 0.000 0.755 271 A CB -1.447 17.571 19.000 0.029 0.000 0.980 271 A HN 0.956 nan 8.150 nan 0.000 0.506 272 G N 1.499 110.327 108.800 0.046 0.000 2.217 272 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.246 272 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.246 272 G C 0.659 175.603 174.900 0.073 0.000 0.990 272 G CA 0.407 45.539 45.100 0.053 0.000 0.627 272 G HN 1.333 nan 8.290 nan 0.000 0.522 273 S N 1.497 117.244 115.700 0.078 0.000 2.554 273 S HA 0.260 4.730 4.470 -0.000 0.000 0.290 273 S C 0.817 175.483 174.600 0.111 0.000 1.309 273 S CA 0.049 58.311 58.200 0.104 0.000 1.047 273 S CB 0.448 63.706 63.200 0.097 0.000 0.828 273 S HN 0.531 nan 8.310 nan 0.000 0.509 274 N N 0.709 119.500 118.700 0.152 0.000 2.413 274 N HA 0.319 5.059 4.740 -0.000 0.000 0.266 274 N C 0.565 176.135 175.510 0.100 0.000 1.238 274 N CA -0.221 52.907 53.050 0.130 0.000 0.972 274 N CB 0.261 38.863 38.487 0.193 0.000 1.210 274 N HN 0.682 nan 8.380 nan 0.000 0.547 275 G N 0.302 109.113 108.800 0.017 0.000 2.491 275 G HA2 0.313 4.273 3.960 -0.000 0.000 0.242 275 G HA3 0.313 4.273 3.960 -0.000 0.000 0.242 275 G C 0.448 175.361 174.900 0.022 0.000 1.266 275 G CA -0.361 44.737 45.100 -0.003 0.000 0.844 275 G HN 0.416 nan 8.290 nan 0.000 0.571 276 L N 0.862 122.133 121.223 0.080 0.000 2.421 276 L HA 0.755 5.095 4.340 -0.000 0.000 0.263 276 L C -0.019 176.925 176.870 0.122 0.000 1.122 276 L CA -0.830 54.113 54.840 0.171 0.000 0.804 276 L CB 1.104 43.265 42.059 0.169 0.000 1.150 276 L HN 0.595 nan 8.230 nan 0.000 0.457 277 M N 2.236 121.981 119.600 0.241 0.000 2.528 277 M HA 0.585 5.064 4.480 -0.000 0.000 0.321 277 M C -1.458 174.949 176.300 0.177 0.000 1.153 277 M CA -0.549 54.855 55.300 0.175 0.000 0.951 277 M CB 2.173 34.963 32.600 0.316 0.000 1.705 277 M HN 0.641 nan 8.290 nan 0.000 0.451 278 I N 3.138 123.781 120.570 0.121 0.000 2.362 278 I HA 0.251 4.421 4.170 -0.000 0.000 0.289 278 I C -0.822 175.369 176.117 0.125 0.000 0.994 278 I CA -0.725 60.680 61.300 0.175 0.000 1.158 278 I CB 1.579 39.732 38.000 0.256 0.000 1.315 278 I HN 0.600 nan 8.210 nan 0.000 0.451 279 D N 5.616 126.126 120.400 0.184 0.000 2.295 279 D HA 0.091 4.731 4.640 -0.000 0.000 0.248 279 D C 0.489 176.962 176.300 0.288 0.000 1.154 279 D CA 0.033 54.136 54.000 0.171 0.000 0.857 279 D CB 0.809 41.745 40.800 0.226 0.000 1.117 279 D HN 0.273 nan 8.370 nan 0.000 0.468 280 Y N 1.636 121.950 120.300 0.024 0.000 2.439 280 Y HA 0.004 4.554 4.550 -0.000 0.000 0.292 280 Y C 1.793 177.665 175.900 -0.046 0.000 1.130 280 Y CA 0.084 58.152 58.100 -0.053 0.000 1.254 280 Y CB -0.552 37.861 38.460 -0.079 0.000 1.000 280 Y HN 0.266 nan 8.280 nan 0.000 0.554 281 S N -2.122 113.658 115.700 0.134 0.000 2.521 281 S HA 0.367 4.836 4.470 -0.000 0.000 0.278 281 S C -0.004 174.611 174.600 0.026 0.000 1.140 281 S CA 0.324 58.502 58.200 -0.037 0.000 1.028 281 S CB 0.190 63.211 63.200 -0.298 0.000 1.203 281 S HN 0.523 nan 8.310 nan 0.000 0.491 282 H N -0.703 118.421 119.070 0.090 0.000 1.452 282 H HA -0.240 4.316 4.556 -0.000 0.000 0.090 282 H C 1.505 176.888 175.328 0.092 0.000 0.985 282 H CA 1.455 57.555 56.048 0.086 0.000 1.901 282 H CB -1.624 28.188 29.762 0.083 0.000 2.257 282 H HN 0.695 nan 8.280 nan 0.000 0.961 283 G N -0.341 108.615 108.800 0.261 0.000 2.450 283 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.220 283 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.220 283 G C 1.232 176.235 174.900 0.172 0.000 1.130 283 G CA 1.342 46.546 45.100 0.173 0.000 0.760 283 G HN 0.527 nan 8.290 nan 0.000 0.557 284 N N 0.052 118.877 118.700 0.208 0.000 2.422 284 N HA 0.039 4.779 4.740 -0.000 0.000 0.181 284 N C 1.961 177.559 175.510 0.147 0.000 1.080 284 N CA 0.434 53.638 53.050 0.256 0.000 0.893 284 N CB 0.370 39.060 38.487 0.338 0.000 0.973 284 N HN 0.191 nan 8.380 nan 0.000 0.456 285 S N 0.470 116.227 115.700 0.095 0.000 2.496 285 S HA 0.038 4.508 4.470 -0.000 0.000 0.224 285 S C 0.457 175.081 174.600 0.040 0.000 0.996 285 S CA -0.100 58.122 58.200 0.036 0.000 0.927 285 S CB -0.395 62.818 63.200 0.021 0.000 0.774 285 S HN 0.449 nan 8.310 nan 0.000 0.524 286 N N 0.859 119.603 118.700 0.073 0.000 2.714 286 N HA -0.210 4.530 4.740 -0.000 0.000 0.253 286 N C -0.179 175.352 175.510 0.035 0.000 1.024 286 N CA 0.702 53.789 53.050 0.060 0.000 0.726 286 N CB -0.792 37.731 38.487 0.060 0.000 0.908 286 N HN 0.429 nan 8.380 nan 0.000 0.542 287 K N -2.304 118.122 120.400 0.044 0.000 3.529 287 K HA -0.258 4.061 4.320 -0.000 0.000 0.313 287 K C -0.732 175.878 176.600 0.015 0.000 1.316 287 K CA 1.588 57.897 56.287 0.037 0.000 0.988 287 K CB -0.842 31.675 32.500 0.029 0.000 1.252 287 K HN 0.572 nan 8.250 nan 0.000 0.438 288 D N -0.253 120.138 120.400 -0.014 0.000 2.476 288 D HA 0.238 4.877 4.640 -0.000 0.000 0.251 288 D C 0.776 177.003 176.300 -0.122 0.000 1.291 288 D CA -0.809 53.128 54.000 -0.105 0.000 0.939 288 D CB 0.640 41.351 40.800 -0.148 0.000 1.221 288 D HN 0.026 nan 8.370 nan 0.000 0.567 289 F N 2.935 122.868 119.950 -0.027 0.000 2.250 289 F HA -0.005 4.521 4.527 -0.000 0.000 0.301 289 F C 1.432 177.209 175.800 -0.039 0.000 1.077 289 F CA 0.677 58.653 58.000 -0.039 0.000 1.348 289 F CB -0.405 38.573 39.000 -0.036 0.000 1.040 289 F HN 0.180 nan 8.300 nan 0.000 0.509 290 R N 0.893 121.004 120.500 -0.648 0.000 2.328 290 R HA -0.040 4.300 4.340 -0.000 0.000 0.207 290 R C 1.303 177.508 176.300 -0.157 0.000 1.056 290 R CA 0.801 56.691 56.100 -0.351 0.000 1.016 290 R CB -0.843 29.179 30.300 -0.463 0.000 0.872 290 R HN 0.367 nan 8.270 nan 0.000 0.471 291 N N 0.444 119.062 118.700 -0.137 0.000 2.463 291 N HA -0.062 4.678 4.740 -0.000 0.000 0.181 291 N C 1.105 176.528 175.510 -0.145 0.000 1.078 291 N CA 0.467 53.444 53.050 -0.120 0.000 0.902 291 N CB 0.189 38.620 38.487 -0.095 0.000 0.970 291 N HN 0.407 nan 8.380 nan 0.000 0.451 292 Q N 0.836 120.589 119.800 -0.079 0.000 2.045 292 Q HA -0.116 4.224 4.340 -0.000 0.000 0.206 292 Q C -0.738 175.124 176.000 -0.229 0.000 0.991 292 Q CA 1.433 57.179 55.803 -0.096 0.000 0.851 292 Q CB -1.212 27.562 28.738 0.060 0.000 0.911 292 Q HN 0.378 nan 8.270 nan 0.000 0.418 293 P HA -0.159 nan 4.420 nan 0.000 0.219 293 P C 0.627 177.786 177.300 -0.234 0.000 1.146 293 P CA 1.407 64.408 63.100 -0.164 0.000 0.808 293 P CB -0.062 31.587 31.700 -0.085 0.000 0.779 294 K N -0.339 119.923 120.400 -0.230 0.000 2.097 294 K HA -0.025 4.295 4.320 -0.000 0.000 0.205 294 K C 2.122 178.506 176.600 -0.360 0.000 1.050 294 K CA 0.918 57.073 56.287 -0.219 0.000 0.938 294 K CB -0.602 31.805 32.500 -0.155 0.000 0.718 294 K HN -0.006 nan 8.250 nan 0.000 0.442 295 V N 2.050 121.608 119.914 -0.594 0.000 2.515 295 V HA -0.237 3.883 4.120 -0.000 0.000 0.250 295 V C 2.053 177.596 176.094 -0.918 0.000 1.058 295 V CA 1.782 63.474 62.300 -1.014 0.000 1.064 295 V CB -0.642 30.496 31.823 -1.141 0.000 0.675 295 V HN 0.383 nan 8.190 nan 0.000 0.461 296 N N 0.735 118.875 118.700 -0.933 0.000 2.058 296 N HA -0.188 4.552 4.740 -0.000 0.000 0.191 296 N C 1.511 176.855 175.510 -0.277 0.000 1.037 296 N CA 1.968 54.606 53.050 -0.685 0.000 0.848 296 N CB -0.302 37.965 38.487 -0.367 0.000 1.021 296 N HN 0.438 nan 8.380 nan 0.000 0.422 297 D N -0.026 120.247 120.400 -0.211 0.000 2.137 297 D HA -0.166 4.474 4.640 -0.000 0.000 0.189 297 D C 2.102 178.360 176.300 -0.070 0.000 0.998 297 D CA 1.522 55.458 54.000 -0.107 0.000 0.839 297 D CB -0.807 39.940 40.800 -0.087 0.000 0.962 297 D HN 0.141 nan 8.370 nan 0.000 0.446 298 V N 0.925 120.798 119.914 -0.068 0.000 2.380 298 V HA -0.229 3.891 4.120 -0.000 0.000 0.251 298 V C 2.675 178.796 176.094 0.046 0.000 1.063 298 V CA 1.204 63.519 62.300 0.026 0.000 1.055 298 V CB -0.516 31.398 31.823 0.151 0.000 0.657 298 V HN 0.058 nan 8.190 nan 0.000 0.455 299 V N -1.311 118.606 119.914 0.006 0.000 2.323 299 V HA -0.246 3.874 4.120 -0.000 0.000 0.244 299 V C 2.538 178.670 176.094 0.062 0.000 1.041 299 V CA 2.054 64.400 62.300 0.078 0.000 1.025 299 V CB -0.671 31.242 31.823 0.150 0.000 0.656 299 V HN 0.632 nan 8.190 nan 0.000 0.451 300 C N 1.050 120.370 119.300 0.033 0.000 2.398 300 C HA -0.214 4.246 4.460 -0.000 0.000 0.276 300 C C 2.825 177.827 174.990 0.020 0.000 1.222 300 C CA 1.561 60.595 59.018 0.026 0.000 1.746 300 C CB -1.215 26.528 27.740 0.006 0.000 2.039 300 C HN 0.859 nan 8.230 nan 0.000 0.470 301 E N 1.133 121.341 120.200 0.014 0.000 2.097 301 E HA -0.292 4.058 4.350 -0.000 0.000 0.196 301 E C 1.859 178.472 176.600 0.022 0.000 1.000 301 E CA 1.659 58.067 56.400 0.014 0.000 0.804 301 E CB -0.597 29.111 29.700 0.013 0.000 0.740 301 E HN 0.693 nan 8.360 nan 0.000 0.454 302 Q N 0.533 120.354 119.800 0.034 0.000 2.050 302 Q HA -0.112 4.227 4.340 -0.000 0.000 0.202 302 Q C 2.474 178.493 176.000 0.031 0.000 0.980 302 Q CA 1.733 57.559 55.803 0.037 0.000 0.840 302 Q CB -0.216 28.555 28.738 0.055 0.000 0.898 302 Q HN 0.425 nan 8.270 nan 0.000 0.424 303 I N 0.856 121.446 120.570 0.034 0.000 2.113 303 I HA -0.272 3.898 4.170 -0.000 0.000 0.238 303 I C 2.482 178.609 176.117 0.016 0.000 1.070 303 I CA 1.035 62.350 61.300 0.026 0.000 1.332 303 I CB -0.581 37.435 38.000 0.027 0.000 1.044 303 I HN 0.143 nan 8.210 nan 0.000 0.402 304 A N 0.855 123.683 122.820 0.014 0.000 2.093 304 A HA -0.212 4.108 4.320 -0.000 0.000 0.222 304 A C 1.741 179.329 177.584 0.008 0.000 1.162 304 A CA 1.931 53.972 52.037 0.008 0.000 0.655 304 A CB -0.683 18.320 19.000 0.006 0.000 0.805 304 A HN 0.505 nan 8.150 nan 0.000 0.461 305 N N -1.056 117.650 118.700 0.011 0.000 2.322 305 N HA 0.231 4.971 4.740 -0.000 0.000 0.194 305 N C 0.896 176.412 175.510 0.010 0.000 1.126 305 N CA 0.967 54.023 53.050 0.009 0.000 0.845 305 N CB 0.567 39.060 38.487 0.011 0.000 0.976 305 N HN 0.658 nan 8.380 nan 0.000 0.475 306 G N 1.097 109.903 108.800 0.010 0.000 2.145 306 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.176 306 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.176 306 G C -0.315 174.592 174.900 0.012 0.000 1.013 306 G CA -0.366 44.740 45.100 0.010 0.000 0.689 306 G HN 0.284 nan 8.290 nan 0.000 0.506 307 E N 0.539 120.749 120.200 0.016 0.000 2.052 307 E HA 0.510 4.860 4.350 -0.000 0.000 0.283 307 E C 1.068 177.678 176.600 0.017 0.000 1.071 307 E CA -0.362 56.050 56.400 0.021 0.000 0.851 307 E CB -0.118 29.599 29.700 0.030 0.000 1.066 307 E HN 0.370 nan 8.360 nan 0.000 0.396 308 N N 3.053 121.761 118.700 0.013 0.000 2.373 308 N HA 0.074 4.814 4.740 -0.000 0.000 0.181 308 N C 1.137 176.652 175.510 0.008 0.000 1.082 308 N CA 0.637 53.691 53.050 0.007 0.000 0.885 308 N CB 0.429 38.919 38.487 0.005 0.000 0.977 308 N HN 0.509 nan 8.380 nan 0.000 0.462 309 A N 0.739 123.570 122.820 0.018 0.000 2.015 309 A HA 0.030 4.350 4.320 -0.000 0.000 0.219 309 A C 0.859 178.458 177.584 0.025 0.000 1.163 309 A CA 0.589 52.641 52.037 0.025 0.000 0.646 309 A CB -0.373 18.649 19.000 0.036 0.000 0.806 309 A HN 0.210 nan 8.150 nan 0.000 0.448 310 I N 1.654 122.240 120.570 0.026 0.000 2.278 310 I HA 0.053 4.223 4.170 -0.000 0.000 0.296 310 I C 1.312 177.424 176.117 -0.009 0.000 1.121 310 I CA 0.278 61.594 61.300 0.027 0.000 1.267 310 I CB 0.862 38.893 38.000 0.051 0.000 1.447 310 I HN 0.325 nan 8.210 nan 0.000 0.509 311 T N 0.701 115.227 114.554 -0.047 0.000 3.040 311 T HA 0.335 4.685 4.350 -0.000 0.000 0.250 311 T C 0.623 175.239 174.700 -0.140 0.000 1.058 311 T CA -0.156 61.887 62.100 -0.095 0.000 0.988 311 T CB 0.515 69.305 68.868 -0.129 0.000 0.993 311 T HN 0.588 nan 8.240 nan 0.000 0.519 312 G N 0.663 109.387 108.800 -0.127 0.000 2.692 312 G HA2 0.620 4.580 3.960 -0.000 0.000 0.291 312 G HA3 0.620 4.580 3.960 -0.000 0.000 0.291 312 G C -1.474 173.358 174.900 -0.112 0.000 1.423 312 G CA -0.287 44.720 45.100 -0.156 0.000 0.843 312 G HN 0.932 nan 8.290 nan 0.000 0.486 313 V N -1.961 117.843 119.914 -0.184 0.000 3.147 313 V HA 0.906 5.026 4.120 -0.000 0.000 0.306 313 V C -0.781 175.115 176.094 -0.331 0.000 1.209 313 V CA -1.132 60.987 62.300 -0.301 0.000 1.023 313 V CB 1.917 33.413 31.823 -0.545 0.000 1.059 313 V HN 1.065 nan 8.190 nan 0.000 0.435 314 M N 3.232 122.615 119.600 -0.362 0.000 2.395 314 M HA 0.787 5.267 4.480 -0.000 0.000 0.307 314 M C -2.007 174.132 176.300 -0.269 0.000 1.091 314 M CA -0.639 54.523 55.300 -0.230 0.000 0.919 314 M CB 1.924 34.492 32.600 -0.053 0.000 1.662 314 M HN 0.808 nan 8.290 nan 0.000 0.440 315 I N 3.087 123.550 120.570 -0.179 0.000 2.569 315 I HA 0.289 4.459 4.170 -0.000 0.000 0.290 315 I C -0.739 175.334 176.117 -0.073 0.000 1.088 315 I CA -0.566 60.674 61.300 -0.100 0.000 1.047 315 I CB 2.406 40.356 38.000 -0.083 0.000 1.237 315 I HN 0.659 nan 8.210 nan 0.000 0.421 316 E N 4.410 124.571 120.200 -0.065 0.000 1.998 316 E HA 0.228 4.578 4.350 -0.000 0.000 0.257 316 E C -0.601 175.957 176.600 -0.069 0.000 1.038 316 E CA -0.196 56.139 56.400 -0.108 0.000 0.869 316 E CB 1.237 30.848 29.700 -0.150 0.000 1.135 316 E HN 0.477 nan 8.360 nan 0.000 0.430 317 S N 3.244 118.925 115.700 -0.033 0.000 2.638 317 S HA 0.505 4.975 4.470 -0.000 0.000 0.298 317 S C -0.514 174.102 174.600 0.027 0.000 1.111 317 S CA -0.639 57.605 58.200 0.073 0.000 1.027 317 S CB 1.248 64.592 63.200 0.240 0.000 1.064 317 S HN 0.410 nan 8.310 nan 0.000 0.525 318 N N 1.614 120.419 118.700 0.174 0.000 2.710 318 N HA 0.354 5.094 4.740 -0.000 0.000 0.257 318 N C 1.038 176.759 175.510 0.351 0.000 1.327 318 N CA -0.589 52.532 53.050 0.120 0.000 0.861 318 N CB 1.114 39.564 38.487 -0.061 0.000 1.532 318 N HN 0.650 nan 8.380 nan 0.000 0.499 319 I N 0.594 121.382 120.570 0.363 0.000 2.113 319 I HA -0.310 3.859 4.170 -0.000 0.000 0.242 319 I C 0.172 176.424 176.117 0.226 0.000 1.057 319 I CA 1.365 62.837 61.300 0.288 0.000 1.314 319 I CB -0.149 37.958 38.000 0.177 0.000 1.022 319 I HN 0.367 nan 8.210 nan 0.000 0.408 320 N N 0.944 119.725 118.700 0.134 0.000 2.284 320 N HA 0.204 4.944 4.740 -0.000 0.000 0.300 320 N C -0.695 174.816 175.510 0.002 0.000 1.047 320 N CA -0.483 52.619 53.050 0.086 0.000 0.821 320 N CB 1.456 39.989 38.487 0.078 0.000 1.337 320 N HN 0.252 nan 8.380 nan 0.000 0.482 321 E N 0.659 120.842 120.200 -0.028 0.000 2.455 321 E HA 0.363 4.713 4.350 -0.000 0.000 0.259 321 E C 0.775 177.193 176.600 -0.304 0.000 1.245 321 E CA -0.368 55.907 56.400 -0.208 0.000 1.013 321 E CB 0.227 29.869 29.700 -0.097 0.000 0.978 321 E HN 0.647 nan 8.360 nan 0.000 0.479 322 G N 0.831 109.191 108.800 -0.733 0.000 2.642 322 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.231 322 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.231 322 G C -0.692 174.053 174.900 -0.258 0.000 1.338 322 G CA 0.039 44.867 45.100 -0.454 0.000 0.883 322 G HN 1.231 nan 8.290 nan 0.000 0.570 336 Y N 2.312 122.619 120.300 0.011 0.000 2.620 336 Y HA 0.332 4.882 4.550 -0.000 0.000 0.330 336 Y C 1.434 177.347 175.900 0.022 0.000 1.186 336 Y CA 2.121 60.234 58.100 0.023 0.000 1.467 336 Y CB 0.676 39.142 38.460 0.010 0.000 1.262 336 Y HN 0.851 nan 8.280 nan 0.000 0.550 337 G N 3.228 111.903 108.800 -0.208 0.000 2.176 337 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.253 337 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.253 337 G C -0.680 174.209 174.900 -0.018 0.000 0.979 337 G CA 0.068 45.123 45.100 -0.076 0.000 0.641 337 G HN 1.070 nan 8.290 nan 0.000 0.530 338 V N 0.610 120.520 119.914 -0.007 0.000 2.604 338 V HA 0.801 4.921 4.120 -0.000 0.000 0.305 338 V C 0.753 176.861 176.094 0.023 0.000 1.043 338 V CA 0.202 62.499 62.300 -0.006 0.000 0.888 338 V CB 1.785 33.608 31.823 0.001 0.000 0.995 338 V HN 0.901 nan 8.190 nan 0.000 0.429 339 S N 4.829 120.522 115.700 -0.011 0.000 2.549 339 S HA 0.181 4.651 4.470 -0.000 0.000 0.286 339 S C 0.983 175.596 174.600 0.023 0.000 1.314 339 S CA 0.231 58.449 58.200 0.030 0.000 1.062 339 S CB 0.307 63.487 63.200 -0.034 0.000 0.865 339 S HN 0.814 nan 8.310 nan 0.000 0.498 340 I N 2.294 122.886 120.570 0.037 0.000 3.956 340 I HA 0.211 4.381 4.170 -0.000 0.000 0.333 340 I C 0.935 177.051 176.117 -0.001 0.000 1.302 340 I CA -0.109 61.127 61.300 -0.107 0.000 1.122 340 I CB -0.356 37.385 38.000 -0.432 0.000 1.013 340 I HN 0.646 nan 8.210 nan 0.000 0.405 341 T N -1.995 112.615 114.554 0.094 0.000 1.878 341 T HA 0.308 4.657 4.350 -0.000 0.000 0.182 341 T C 0.210 174.957 174.700 0.078 0.000 0.686 341 T CA -0.253 61.929 62.100 0.137 0.000 1.483 341 T CB -0.261 68.740 68.868 0.221 0.000 3.294 341 T HN 0.001 nan 8.240 nan 0.000 0.405 342 D N 1.707 122.150 120.400 0.072 0.000 2.360 342 D HA 0.567 5.207 4.640 -0.000 0.000 0.242 342 D C -0.143 176.142 176.300 -0.025 0.000 1.184 342 D CA -0.113 53.909 54.000 0.036 0.000 0.930 342 D CB 0.625 41.444 40.800 0.032 0.000 1.161 342 D HN 0.795 nan 8.370 nan 0.000 0.447 343 A N 0.685 123.481 122.820 -0.040 0.000 2.328 343 A HA 0.457 4.776 4.320 -0.000 0.000 0.284 343 A C -0.143 177.241 177.584 -0.334 0.000 1.160 343 A CA -0.502 51.416 52.037 -0.199 0.000 0.818 343 A CB 0.079 19.016 19.000 -0.105 0.000 1.087 343 A HN 0.592 nan 8.150 nan 0.000 0.504 344 C N 2.055 121.091 119.300 -0.439 0.000 2.505 344 C HA 0.705 5.165 4.460 -0.000 0.000 0.358 344 C C 0.704 175.400 174.990 -0.491 0.000 1.226 344 C CA -0.743 58.072 59.018 -0.338 0.000 1.900 344 C CB 0.717 28.341 27.740 -0.193 0.000 2.306 344 C HN 0.851 nan 8.230 nan 0.000 0.512 345 I N 0.737 121.193 120.570 -0.191 0.000 2.886 345 I HA 0.670 4.840 4.170 -0.000 0.000 0.299 345 I C 0.603 176.713 176.117 -0.012 0.000 1.044 345 I CA 0.035 61.301 61.300 -0.058 0.000 1.310 345 I CB 0.221 38.275 38.000 0.090 0.000 1.441 345 I HN 0.713 nan 8.210 nan 0.000 0.578 346 G N 1.979 110.805 108.800 0.045 0.000 2.599 346 G HA2 0.015 3.975 3.960 -0.000 0.000 0.264 346 G HA3 0.015 3.975 3.960 -0.000 0.000 0.264 346 G C 0.210 175.198 174.900 0.148 0.000 1.200 346 G CA -0.595 44.569 45.100 0.105 0.000 0.896 346 G HN 1.057 nan 8.290 nan 0.000 0.536 347 W N 0.568 121.896 121.300 0.046 0.000 2.333 347 W HA -0.174 4.486 4.660 -0.000 0.000 0.316 347 W C 2.003 178.523 176.519 0.001 0.000 1.215 347 W CA 1.914 59.269 57.345 0.017 0.000 1.278 347 W CB 0.041 29.492 29.460 -0.015 0.000 1.154 347 W HN 0.704 nan 8.180 nan 0.000 0.486 348 E N 0.292 120.471 120.200 -0.034 0.000 2.033 348 E HA -0.246 4.104 4.350 -0.000 0.000 0.199 348 E C 2.022 178.500 176.600 -0.204 0.000 1.011 348 E CA 2.995 59.317 56.400 -0.130 0.000 0.815 348 E CB -1.352 28.360 29.700 0.020 0.000 0.755 348 E HN 0.137 nan 8.360 nan 0.000 0.451 349 T N 0.596 115.091 114.554 -0.098 0.000 2.653 349 T HA -0.224 4.126 4.350 -0.000 0.000 0.268 349 T C 1.983 176.592 174.700 -0.152 0.000 1.035 349 T CA 2.094 64.148 62.100 -0.077 0.000 1.154 349 T CB -0.865 68.005 68.868 0.004 0.000 0.862 349 T HN 0.233 nan 8.240 nan 0.000 0.441 350 T N 1.397 115.816 114.554 -0.225 0.000 2.684 350 T HA -0.136 4.214 4.350 -0.000 0.000 0.267 350 T C 1.932 176.363 174.700 -0.449 0.000 1.036 350 T CA 1.608 63.528 62.100 -0.301 0.000 1.148 350 T CB -0.325 68.338 68.868 -0.342 0.000 0.863 350 T HN 0.559 nan 8.240 nan 0.000 0.436 351 E N 0.691 120.463 120.200 -0.713 0.000 2.038 351 E HA -0.206 4.144 4.350 -0.000 0.000 0.195 351 E C 1.833 178.257 176.600 -0.293 0.000 1.000 351 E CA 1.516 57.557 56.400 -0.598 0.000 0.803 351 E CB -0.060 29.253 29.700 -0.645 0.000 0.750 351 E HN 0.376 nan 8.360 nan 0.000 0.448 352 D N -0.059 120.207 120.400 -0.224 0.000 2.158 352 D HA -0.170 4.470 4.640 -0.000 0.000 0.197 352 D C 1.996 178.234 176.300 -0.103 0.000 0.995 352 D CA 1.023 54.945 54.000 -0.129 0.000 0.846 352 D CB -0.302 40.440 40.800 -0.097 0.000 0.941 352 D HN 0.136 nan 8.370 nan 0.000 0.456 353 V N 0.735 120.584 119.914 -0.108 0.000 2.283 353 V HA -0.175 3.945 4.120 -0.000 0.000 0.243 353 V C 2.601 178.669 176.094 -0.043 0.000 1.039 353 V CA 1.049 63.316 62.300 -0.055 0.000 1.016 353 V CB -0.534 31.280 31.823 -0.015 0.000 0.650 353 V HN 0.174 nan 8.190 nan 0.000 0.449 354 L N -0.552 120.620 121.223 -0.085 0.000 2.187 354 L HA -0.196 4.144 4.340 -0.000 0.000 0.213 354 L C 2.691 179.525 176.870 -0.060 0.000 1.100 354 L CA 1.531 56.327 54.840 -0.073 0.000 0.765 354 L CB -0.549 41.442 42.059 -0.114 0.000 0.904 354 L HN 0.231 nan 8.230 nan 0.000 0.437 355 R N 0.062 120.519 120.500 -0.072 0.000 2.073 355 R HA -0.101 4.238 4.340 -0.000 0.000 0.229 355 R C 2.350 178.628 176.300 -0.036 0.000 1.120 355 R CA 1.137 57.205 56.100 -0.053 0.000 0.967 355 R CB 0.022 30.286 30.300 -0.061 0.000 0.862 355 R HN 0.255 nan 8.270 nan 0.000 0.436 356 K N 0.378 120.757 120.400 -0.034 0.000 2.057 356 K HA -0.133 4.187 4.320 -0.000 0.000 0.207 356 K C 2.061 178.655 176.600 -0.010 0.000 1.049 356 K CA 1.013 57.286 56.287 -0.023 0.000 0.931 356 K CB -0.152 32.333 32.500 -0.025 0.000 0.714 356 K HN 0.191 nan 8.250 nan 0.000 0.440 357 L N 0.718 121.940 121.223 -0.001 0.000 1.976 357 L HA -0.212 4.128 4.340 -0.000 0.000 0.209 357 L C 2.485 179.353 176.870 -0.004 0.000 1.071 357 L CA 1.509 56.357 54.840 0.013 0.000 0.746 357 L CB -0.576 41.496 42.059 0.023 0.000 0.890 357 L HN 0.208 nan 8.230 nan 0.000 0.432 358 A N -0.256 122.554 122.820 -0.016 0.000 1.917 358 A HA -0.275 4.045 4.320 -0.000 0.000 0.219 358 A C 2.372 179.947 177.584 -0.014 0.000 1.182 358 A CA 2.063 54.088 52.037 -0.019 0.000 0.633 358 A CB -0.815 18.170 19.000 -0.024 0.000 0.819 358 A HN 0.591 nan 8.150 nan 0.000 0.448 359 A N -0.549 122.263 122.820 -0.014 0.000 1.930 359 A HA 0.247 4.567 4.320 -0.000 0.000 0.217 359 A C 2.436 180.016 177.584 -0.007 0.000 1.175 359 A CA 1.802 53.832 52.037 -0.011 0.000 0.627 359 A CB -0.829 18.163 19.000 -0.013 0.000 0.815 359 A HN 1.080 nan 8.150 nan 0.000 0.443 360 A N -0.523 122.295 122.820 -0.004 0.000 2.015 360 A HA 0.093 4.413 4.320 -0.000 0.000 0.219 360 A C 2.133 179.717 177.584 0.000 0.000 1.163 360 A CA 1.504 53.542 52.037 0.001 0.000 0.646 360 A CB -0.666 18.340 19.000 0.009 0.000 0.806 360 A HN 0.341 nan 8.150 nan 0.000 0.448 361 V N 0.354 120.266 119.914 -0.003 0.000 2.358 361 V HA -0.270 3.850 4.120 -0.000 0.000 0.246 361 V C 2.610 178.699 176.094 -0.007 0.000 1.047 361 V CA 2.176 64.471 62.300 -0.007 0.000 1.035 361 V CB -0.851 30.964 31.823 -0.013 0.000 0.658 361 V HN 0.558 nan 8.190 nan 0.000 0.452 362 R N -0.473 120.022 120.500 -0.008 0.000 2.066 362 R HA -0.166 4.173 4.340 -0.000 0.000 0.232 362 R C 2.432 178.729 176.300 -0.005 0.000 1.131 362 R CA 1.260 57.356 56.100 -0.007 0.000 0.955 362 R CB -0.502 29.793 30.300 -0.007 0.000 0.851 362 R HN 0.389 nan 8.270 nan 0.000 0.432 363 Q N 1.233 121.031 119.800 -0.004 0.000 2.030 363 Q HA -0.178 4.162 4.340 -0.000 0.000 0.204 363 Q C 2.131 178.131 176.000 -0.001 0.000 0.986 363 Q CA 1.503 57.304 55.803 -0.002 0.000 0.843 363 Q CB -0.357 28.380 28.738 -0.001 0.000 0.904 363 Q HN 0.172 nan 8.270 nan 0.000 0.420 364 R N 0.613 121.113 120.500 0.000 0.000 2.170 364 R HA -0.137 4.203 4.340 -0.000 0.000 0.242 364 R C 2.011 178.310 176.300 -0.000 0.000 1.145 364 R CA 1.326 57.427 56.100 0.001 0.000 0.984 364 R CB -0.136 30.165 30.300 0.002 0.000 0.869 364 R HN 0.226 nan 8.270 nan 0.000 0.455 365 R N -0.087 120.412 120.500 -0.003 0.000 2.115 365 R HA -0.098 4.242 4.340 -0.000 0.000 0.226 365 R C 2.042 178.341 176.300 -0.002 0.000 1.100 365 R CA 1.210 57.308 56.100 -0.003 0.000 0.980 365 R CB -0.073 30.224 30.300 -0.005 0.000 0.875 365 R HN 0.140 nan 8.270 nan 0.000 0.445 366 E N 0.241 120.440 120.200 -0.002 0.000 2.031 366 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 366 E C 1.976 178.576 176.600 0.000 0.000 0.994 366 E CA 1.440 57.839 56.400 -0.001 0.000 0.800 366 E CB -0.278 29.421 29.700 -0.001 0.000 0.752 366 E HN 0.226 nan 8.360 nan 0.000 0.447 367 V N -0.718 119.196 119.914 0.001 0.000 2.660 367 V HA -0.201 3.919 4.120 -0.000 0.000 0.257 367 V C 0.651 176.746 176.094 0.002 0.000 1.088 367 V CA 1.418 63.719 62.300 0.002 0.000 1.106 367 V CB -0.888 30.937 31.823 0.003 0.000 0.686 367 V HN 0.083 nan 8.190 nan 0.000 0.481 368 N N 0.000 118.701 118.700 0.001 0.000 1.763 368 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 368 N CA 0.000 53.051 53.050 0.001 0.000 0.885 368 N CB 0.000 38.487 38.487 0.000 0.000 1.341 368 N HN 0.000 nan 8.380 nan 0.000 0.667