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 3pfv_1_A DATA FIRST_RESID 44 DATA SEQUENCE RTVEKTWKLM DKVVRLCQNP KLQLKNSPPY ILDILPDTYQ HLRLILSKYD DATA SEQUENCE DNQKLAQLSE NEYFKIYIDS LMKKSKRAIR LFKEGKERMY EEQSQDRRNL DATA SEQUENCE TKLSLIFSHM LAEIKAIFPN GQFQGDNFRI TKADAAEFWR KFFGDKTIVP DATA SEQUENCE WKVFRQCLHE VHQISSGLEA MALKSTIDLT CNDYISVFEF DIFTRLFQPW DATA SEQUENCE GSILRNWNFL AVTHPGYMAF LTYDEVKARL QKYSTKPGSY IFRLSCTRLG DATA SEQUENCE QWAIGYVTGD GNILQTIPHN KPLFQALIDG SREGFYLYPD GRSYNPDLTG DATA SEQUENCE LA 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 44 R HA 0.000 nan 4.340 nan 0.000 0.208 44 R C 0.000 176.214 176.300 -0.143 0.000 0.893 44 R CA 0.000 56.038 56.100 -0.104 0.000 0.921 44 R CB 0.000 30.248 30.300 -0.086 0.000 0.687 45 T N -1.965 112.522 114.554 -0.111 0.000 2.869 45 T HA -0.030 4.339 4.350 0.032 0.000 0.270 45 T C 2.255 176.837 174.700 -0.196 0.000 1.082 45 T CA 2.108 64.133 62.100 -0.126 0.000 1.123 45 T CB -0.882 67.929 68.868 -0.095 0.000 0.856 45 T HN 1.225 nan 8.240 nan 0.000 0.499 46 V N 1.254 121.017 119.914 -0.252 0.000 2.688 46 V HA 0.061 4.200 4.120 0.032 0.000 0.256 46 V C 2.722 178.322 176.094 -0.823 0.000 1.084 46 V CA 2.853 64.890 62.300 -0.438 0.000 1.103 46 V CB -1.626 29.968 31.823 -0.381 0.000 0.688 46 V HN 0.747 nan 8.190 nan 0.000 0.480 47 E N 0.468 120.308 120.200 -0.601 0.000 2.076 47 E HA -0.049 4.320 4.350 0.032 0.000 0.190 47 E C 2.386 178.863 176.600 -0.206 0.000 0.979 47 E CA 1.873 57.970 56.400 -0.504 0.000 0.807 47 E CB -0.796 28.736 29.700 -0.280 0.000 0.761 47 E HN 0.855 nan 8.360 nan 0.000 0.454 48 K N 0.534 120.842 120.400 -0.153 0.000 2.148 48 K HA -0.065 4.274 4.320 0.032 0.000 0.204 48 K C 2.494 179.071 176.600 -0.039 0.000 1.050 48 K CA 1.839 58.085 56.287 -0.069 0.000 0.942 48 K CB -1.373 31.088 32.500 -0.065 0.000 0.724 48 K HN 0.427 nan 8.250 nan 0.000 0.446 49 T N -0.357 114.149 114.554 -0.080 0.000 2.746 49 T HA -0.130 4.239 4.350 0.032 0.000 0.267 49 T C 1.679 176.474 174.700 0.157 0.000 1.039 49 T CA 1.137 63.236 62.100 -0.001 0.000 1.142 49 T CB -0.279 68.568 68.868 -0.034 0.000 0.866 49 T HN 0.685 nan 8.240 nan 0.000 0.444 50 W N 1.992 123.304 121.300 0.021 0.000 2.363 50 W HA 0.106 4.784 4.660 0.031 0.000 0.296 50 W C 2.219 178.706 176.519 -0.053 0.000 1.212 50 W CA 0.102 57.459 57.345 0.020 0.000 1.260 50 W CB -0.841 28.675 29.460 0.093 0.000 1.131 50 W HN 0.314 nan 8.180 nan 0.000 0.530 51 K N 0.016 120.525 120.400 0.181 0.000 2.025 51 K HA -0.127 4.212 4.320 0.032 0.000 0.207 51 K C 2.076 178.689 176.600 0.020 0.000 1.049 51 K CA 1.339 57.666 56.287 0.068 0.000 0.933 51 K CB -0.680 31.844 32.500 0.040 0.000 0.714 51 K HN 0.094 nan 8.250 nan 0.000 0.438 52 L N 0.375 121.614 121.223 0.025 0.000 2.046 52 L HA -0.187 4.172 4.340 0.032 0.000 0.208 52 L C 2.525 179.381 176.870 -0.023 0.000 1.077 52 L CA 1.247 56.088 54.840 0.002 0.000 0.747 52 L CB -0.327 41.739 42.059 0.013 0.000 0.896 52 L HN 0.216 nan 8.230 nan 0.000 0.432 53 M N -0.369 119.223 119.600 -0.014 0.000 2.086 53 M HA -0.254 4.245 4.480 0.032 0.000 0.261 53 M C 1.986 178.208 176.300 -0.130 0.000 1.067 53 M CA 2.157 57.403 55.300 -0.090 0.000 1.116 53 M CB -0.453 32.118 32.600 -0.049 0.000 1.348 53 M HN 0.240 nan 8.290 nan 0.000 0.407 54 D N 0.222 120.558 120.400 -0.107 0.000 2.123 54 D HA -0.220 4.439 4.640 0.032 0.000 0.196 54 D C 1.931 178.149 176.300 -0.136 0.000 0.992 54 D CA 1.508 55.419 54.000 -0.149 0.000 0.833 54 D CB 0.046 40.763 40.800 -0.139 0.000 0.954 54 D HN 0.199 nan 8.370 nan 0.000 0.455 55 K N -0.153 120.182 120.400 -0.108 0.000 2.026 55 K HA -0.144 4.195 4.320 0.032 0.000 0.208 55 K C 2.043 178.543 176.600 -0.168 0.000 1.048 55 K CA 1.402 57.617 56.287 -0.120 0.000 0.929 55 K CB -0.167 32.281 32.500 -0.086 0.000 0.713 55 K HN 0.058 nan 8.250 nan 0.000 0.439 56 V N 0.886 120.708 119.914 -0.153 0.000 2.282 56 V HA -0.278 3.861 4.120 0.032 0.000 0.249 56 V C 2.387 178.357 176.094 -0.206 0.000 1.057 56 V CA 1.809 64.004 62.300 -0.173 0.000 1.032 56 V CB -0.376 31.370 31.823 -0.128 0.000 0.645 56 V HN 0.190 nan 8.190 nan 0.000 0.447 57 V N -0.124 119.674 119.914 -0.194 0.000 2.233 57 V HA -0.319 3.821 4.120 0.032 0.000 0.247 57 V C 2.573 178.564 176.094 -0.173 0.000 1.050 57 V CA 2.565 64.752 62.300 -0.187 0.000 1.010 57 V CB -0.782 30.924 31.823 -0.195 0.000 0.637 57 V HN 0.506 nan 8.190 nan 0.000 0.444 58 R N -0.557 119.842 120.500 -0.168 0.000 2.154 58 R HA -0.223 4.136 4.340 0.032 0.000 0.248 58 R C 2.082 178.278 176.300 -0.173 0.000 1.155 58 R CA 1.877 57.889 56.100 -0.147 0.000 0.979 58 R CB -0.274 29.946 30.300 -0.133 0.000 0.869 58 R HN 0.432 nan 8.270 nan 0.000 0.452 59 L N -0.640 120.425 121.223 -0.262 0.000 2.249 59 L HA 0.040 4.399 4.340 0.032 0.000 0.207 59 L C 1.463 178.071 176.870 -0.437 0.000 1.090 59 L CA 1.280 55.858 54.840 -0.436 0.000 0.802 59 L CB -0.124 41.534 42.059 -0.668 0.000 0.947 59 L HN 0.233 nan 8.230 nan 0.000 0.453 60 C N -0.614 118.532 119.300 -0.256 0.000 2.576 60 C HA 0.052 4.531 4.460 0.032 0.000 0.267 60 C C 2.368 177.361 174.990 0.005 0.000 1.364 60 C CA -0.012 58.988 59.018 -0.030 0.000 1.723 60 C CB -0.909 26.840 27.740 0.015 0.000 1.778 60 C HN 0.547 nan 8.230 nan 0.000 0.572 61 Q N 0.781 120.553 119.800 -0.048 0.000 2.432 61 Q HA -0.004 4.355 4.340 0.032 0.000 0.205 61 Q C 0.739 176.750 176.000 0.019 0.000 0.945 61 Q CA 0.107 55.900 55.803 -0.018 0.000 0.924 61 Q CB -0.149 28.558 28.738 -0.051 0.000 1.016 61 Q HN 0.529 nan 8.270 nan 0.000 0.503 62 N N 2.115 120.836 118.700 0.035 0.000 2.394 62 N HA -0.050 4.709 4.740 0.032 0.000 0.282 62 N C -2.089 173.472 175.510 0.085 0.000 1.351 62 N CA -0.945 52.150 53.050 0.074 0.000 0.936 62 N CB 0.887 39.472 38.487 0.164 0.000 1.274 62 N HN -0.024 nan 8.380 nan 0.000 0.489 63 P HA -0.053 nan 4.420 nan 0.000 0.231 63 P C 0.776 178.075 177.300 -0.002 0.000 1.158 63 P CA 0.753 63.868 63.100 0.026 0.000 0.763 63 P CB 0.363 32.066 31.700 0.004 0.000 0.805 64 K N -0.320 120.043 120.400 -0.062 0.000 2.211 64 K HA -0.068 4.271 4.320 0.032 0.000 0.204 64 K C 1.760 178.365 176.600 0.008 0.000 1.047 64 K CA 1.027 57.206 56.287 -0.181 0.000 0.935 64 K CB -1.169 30.918 32.500 -0.689 0.000 0.728 64 K HN 0.188 nan 8.250 nan 0.000 0.452 65 L N 0.639 121.961 121.223 0.165 0.000 2.201 65 L HA -0.147 4.212 4.340 0.032 0.000 0.212 65 L C 0.381 177.328 176.870 0.128 0.000 1.105 65 L CA 0.655 55.625 54.840 0.217 0.000 0.775 65 L CB -0.434 41.776 42.059 0.252 0.000 0.913 65 L HN 0.331 nan 8.230 nan 0.000 0.440 66 Q N 0.235 120.087 119.800 0.087 0.000 2.453 66 Q HA -0.215 4.144 4.340 0.032 0.000 0.294 66 Q C -0.253 175.791 176.000 0.073 0.000 1.295 66 Q CA 0.225 56.066 55.803 0.062 0.000 0.853 66 Q CB -1.963 26.799 28.738 0.040 0.000 1.193 66 Q HN 0.464 nan 8.270 nan 0.000 0.461 67 L N 0.666 121.958 121.223 0.114 0.000 2.490 67 L HA 0.070 4.429 4.340 0.032 0.000 0.274 67 L C 0.800 177.700 176.870 0.050 0.000 1.201 67 L CA 0.553 55.477 54.840 0.139 0.000 0.869 67 L CB 0.316 42.533 42.059 0.264 0.000 1.123 67 L HN 0.079 nan 8.230 nan 0.000 0.484 68 K N 2.783 123.170 120.400 -0.022 0.000 2.227 68 K HA 0.081 4.420 4.320 0.032 0.000 0.280 68 K C 0.108 176.420 176.600 -0.480 0.000 1.041 68 K CA -0.581 55.609 56.287 -0.161 0.000 0.905 68 K CB 0.534 32.985 32.500 -0.080 0.000 1.068 68 K HN 0.343 nan 8.250 nan 0.000 0.470 69 N N 2.581 120.851 118.700 -0.716 0.000 2.454 69 N HA -0.030 4.729 4.740 0.032 0.000 0.285 69 N C -1.704 173.504 175.510 -0.502 0.000 1.233 69 N CA 0.448 52.831 53.050 -1.111 0.000 1.036 69 N CB 0.042 38.135 38.487 -0.657 0.000 1.423 69 N HN 0.445 nan 8.380 nan 0.000 0.495 70 S N 3.331 118.804 115.700 -0.378 0.000 2.562 70 S HA 0.454 4.943 4.470 0.032 0.000 0.274 70 S C -2.991 171.601 174.600 -0.014 0.000 1.160 70 S CA -1.139 56.972 58.200 -0.148 0.000 0.933 70 S CB 0.975 64.112 63.200 -0.105 0.000 1.100 70 S HN 0.215 nan 8.310 nan 0.000 0.468 71 P HA 0.260 nan 4.420 nan 0.000 0.267 71 P C -2.643 174.719 177.300 0.104 0.000 1.205 71 P CA -0.883 62.269 63.100 0.087 0.000 0.765 71 P CB -0.160 31.579 31.700 0.066 0.000 0.828 72 P HA 0.186 nan 4.420 nan 0.000 0.293 72 P C -1.479 175.950 177.300 0.215 0.000 1.313 72 P CA -0.256 62.931 63.100 0.145 0.000 0.787 72 P CB 0.551 32.313 31.700 0.104 0.000 0.910 73 Y N 3.923 124.253 120.300 0.050 0.000 2.356 73 Y HA 0.297 4.865 4.550 0.031 0.000 0.334 73 Y C 1.391 177.315 175.900 0.040 0.000 0.958 73 Y CA -0.846 57.280 58.100 0.043 0.000 1.196 73 Y CB 1.177 39.654 38.460 0.029 0.000 1.137 73 Y HN 0.260 nan 8.280 nan 0.000 0.485 74 I N 4.942 125.514 120.570 0.004 0.000 2.361 74 I HA -0.285 3.905 4.170 0.032 0.000 0.251 74 I C 1.327 177.260 176.117 -0.307 0.000 1.133 74 I CA 1.512 62.752 61.300 -0.100 0.000 1.413 74 I CB 0.210 38.208 38.000 -0.003 0.000 1.073 74 I HN 0.761 nan 8.210 nan 0.000 0.424 75 L N -0.098 120.740 121.223 -0.640 0.000 2.376 75 L HA -0.124 4.235 4.340 0.032 0.000 0.219 75 L C 1.643 178.223 176.870 -0.484 0.000 1.133 75 L CA 0.547 55.024 54.840 -0.606 0.000 0.816 75 L CB -0.524 41.099 42.059 -0.728 0.000 0.933 75 L HN 0.230 nan 8.230 nan 0.000 0.449 76 D N -0.046 120.073 120.400 -0.468 0.000 2.259 76 D HA 0.025 4.684 4.640 0.032 0.000 0.216 76 D C 2.338 178.582 176.300 -0.094 0.000 0.961 76 D CA 0.792 54.692 54.000 -0.167 0.000 0.878 76 D CB 0.300 41.098 40.800 -0.003 0.000 1.009 76 D HN 0.203 nan 8.370 nan 0.000 0.490 77 I N 0.817 121.336 120.570 -0.085 0.000 2.202 77 I HA -0.207 3.982 4.170 0.032 0.000 0.242 77 I C 2.361 178.443 176.117 -0.059 0.000 1.091 77 I CA 0.767 62.053 61.300 -0.023 0.000 1.368 77 I CB -0.071 37.944 38.000 0.024 0.000 1.058 77 I HN -0.040 nan 8.210 nan 0.000 0.410 78 L N 0.670 121.799 121.223 -0.157 0.000 2.056 78 L HA -0.103 4.256 4.340 0.032 0.000 0.207 78 L C -0.259 176.552 176.870 -0.098 0.000 1.078 78 L CA 1.301 56.021 54.840 -0.200 0.000 0.749 78 L CB -1.936 39.931 42.059 -0.321 0.000 0.901 78 L HN 0.215 nan 8.230 nan 0.000 0.433 79 P HA -0.120 nan 4.420 nan 0.000 0.217 79 P C 0.692 178.025 177.300 0.054 0.000 1.151 79 P CA 1.268 64.351 63.100 -0.028 0.000 0.828 79 P CB -0.013 31.643 31.700 -0.074 0.000 0.788 80 D N -0.820 119.593 120.400 0.021 0.000 2.218 80 D HA -0.086 4.573 4.640 0.032 0.000 0.204 80 D C 1.809 178.151 176.300 0.070 0.000 0.976 80 D CA 1.271 55.297 54.000 0.043 0.000 0.853 80 D CB -0.671 40.150 40.800 0.036 0.000 0.939 80 D HN 0.162 nan 8.370 nan 0.000 0.481 81 T N -0.519 114.083 114.554 0.081 0.000 2.809 81 T HA -0.133 4.236 4.350 0.032 0.000 0.260 81 T C 1.769 176.557 174.700 0.147 0.000 1.039 81 T CA 0.633 62.817 62.100 0.141 0.000 1.141 81 T CB -0.499 68.462 68.868 0.154 0.000 0.869 81 T HN 0.230 nan 8.240 nan 0.000 0.437 82 Y N 2.077 122.337 120.300 -0.066 0.000 2.193 82 Y HA -0.252 4.317 4.550 0.031 0.000 0.285 82 Y C 2.536 178.280 175.900 -0.260 0.000 1.166 82 Y CA 1.620 59.547 58.100 -0.289 0.000 1.181 82 Y CB -0.364 37.789 38.460 -0.510 0.000 0.976 82 Y HN 0.072 nan 8.280 nan 0.000 0.520 83 Q N -0.581 119.034 119.800 -0.309 0.000 2.046 83 Q HA -0.175 4.184 4.340 0.032 0.000 0.200 83 Q C 2.161 178.058 176.000 -0.171 0.000 0.975 83 Q CA 2.185 57.788 55.803 -0.335 0.000 0.836 83 Q CB -0.556 28.131 28.738 -0.084 0.000 0.896 83 Q HN 0.732 nan 8.270 nan 0.000 0.428 84 H N -0.897 118.111 119.070 -0.105 0.000 2.462 84 H HA 0.061 4.636 4.556 0.032 0.000 0.292 84 H C 1.541 176.853 175.328 -0.027 0.000 1.049 84 H CA 1.133 57.158 56.048 -0.038 0.000 1.334 84 H CB 0.100 29.867 29.762 0.009 0.000 1.404 84 H HN 0.210 nan 8.280 nan 0.000 0.544 85 L N -0.426 120.841 121.223 0.073 0.000 2.056 85 L HA -0.148 4.211 4.340 0.032 0.000 0.207 85 L C 2.608 179.537 176.870 0.099 0.000 1.078 85 L CA 0.929 55.864 54.840 0.158 0.000 0.749 85 L CB -0.250 42.080 42.059 0.452 0.000 0.901 85 L HN 0.270 nan 8.230 nan 0.000 0.433 86 R N -0.181 120.231 120.500 -0.148 0.000 2.094 86 R HA -0.224 4.135 4.340 0.032 0.000 0.239 86 R C 2.173 178.417 176.300 -0.094 0.000 1.137 86 R CA 1.475 57.469 56.100 -0.177 0.000 0.943 86 R CB -0.978 29.038 30.300 -0.473 0.000 0.850 86 R HN 0.227 nan 8.270 nan 0.000 0.433 87 L N 1.309 122.438 121.223 -0.157 0.000 2.127 87 L HA -0.129 4.230 4.340 0.032 0.000 0.211 87 L C 2.082 178.887 176.870 -0.108 0.000 1.089 87 L CA 1.503 56.249 54.840 -0.156 0.000 0.757 87 L CB -0.351 41.547 42.059 -0.269 0.000 0.899 87 L HN 0.120 nan 8.230 nan 0.000 0.434 88 I N -1.482 119.014 120.570 -0.124 0.000 2.193 88 I HA -0.297 3.893 4.170 0.032 0.000 0.240 88 I C 2.319 178.462 176.117 0.044 0.000 1.084 88 I CA 1.104 62.371 61.300 -0.055 0.000 1.365 88 I CB -0.309 37.540 38.000 -0.251 0.000 1.064 88 I HN 0.181 nan 8.210 nan 0.000 0.410 89 L N 0.513 121.748 121.223 0.021 0.000 2.079 89 L HA -0.211 4.148 4.340 0.032 0.000 0.210 89 L C 2.775 179.702 176.870 0.094 0.000 1.081 89 L CA 1.750 56.625 54.840 0.059 0.000 0.752 89 L CB -0.710 41.410 42.059 0.102 0.000 0.896 89 L HN 0.400 nan 8.230 nan 0.000 0.433 90 S N -0.151 115.590 115.700 0.069 0.000 2.428 90 S HA -0.139 4.350 4.470 0.032 0.000 0.230 90 S C 2.223 176.852 174.600 0.048 0.000 1.014 90 S CA 1.073 59.302 58.200 0.048 0.000 0.957 90 S CB -0.246 62.963 63.200 0.016 0.000 0.784 90 S HN 0.384 nan 8.310 nan 0.000 0.499 91 K N 0.343 120.793 120.400 0.084 0.000 2.296 91 K HA 0.221 4.560 4.320 0.032 0.000 0.200 91 K C 0.488 177.059 176.600 -0.049 0.000 1.048 91 K CA 0.560 56.869 56.287 0.037 0.000 0.966 91 K CB -0.953 31.596 32.500 0.082 0.000 0.754 91 K HN 0.749 nan 8.250 nan 0.000 0.466 92 Y N 1.993 122.279 120.300 -0.024 0.000 2.907 92 Y HA 0.180 4.749 4.550 0.032 0.000 0.332 92 Y C 0.440 176.323 175.900 -0.027 0.000 1.211 92 Y CA -1.107 56.974 58.100 -0.032 0.000 1.387 92 Y CB 0.803 39.223 38.460 -0.066 0.000 1.396 92 Y HN 0.450 nan 8.280 nan 0.000 0.519 93 D N -1.897 118.525 120.400 0.036 0.000 2.350 93 D HA -0.010 4.649 4.640 0.032 0.000 0.213 93 D C 0.030 176.343 176.300 0.022 0.000 1.031 93 D CA 0.335 54.351 54.000 0.026 0.000 0.861 93 D CB 0.112 40.913 40.800 0.001 0.000 0.926 93 D HN 0.540 nan 8.370 nan 0.000 0.520 94 D N -1.614 118.799 120.400 0.021 0.000 2.727 94 D HA 0.234 4.893 4.640 0.032 0.000 0.264 94 D C 0.698 177.013 176.300 0.025 0.000 1.101 94 D CA -0.800 53.210 54.000 0.016 0.000 1.122 94 D CB 0.349 41.151 40.800 0.004 0.000 1.390 94 D HN -0.359 nan 8.370 nan 0.000 0.606 95 N N -0.864 117.846 118.700 0.017 0.000 2.171 95 N HA -0.100 4.659 4.740 0.032 0.000 0.184 95 N C 1.989 177.511 175.510 0.021 0.000 1.021 95 N CA 2.092 55.152 53.050 0.016 0.000 0.854 95 N CB -0.865 37.628 38.487 0.010 0.000 0.994 95 N HN 0.685 nan 8.380 nan 0.000 0.426 96 Q N 1.877 121.688 119.800 0.018 0.000 2.050 96 Q HA -0.109 4.250 4.340 0.032 0.000 0.202 96 Q C 2.031 178.056 176.000 0.043 0.000 0.980 96 Q CA 1.821 57.637 55.803 0.022 0.000 0.840 96 Q CB -0.851 27.895 28.738 0.012 0.000 0.898 96 Q HN 0.473 nan 8.270 nan 0.000 0.424 97 K N -0.028 120.403 120.400 0.053 0.000 2.063 97 K HA -0.014 4.325 4.320 0.032 0.000 0.208 97 K C 2.280 179.000 176.600 0.200 0.000 1.048 97 K CA 1.394 57.756 56.287 0.124 0.000 0.928 97 K CB -0.315 32.217 32.500 0.054 0.000 0.713 97 K HN 0.415 nan 8.250 nan 0.000 0.442 98 L N 0.495 121.784 121.223 0.109 0.000 2.131 98 L HA -0.202 4.157 4.340 0.032 0.000 0.210 98 L C 2.533 179.406 176.870 0.005 0.000 1.092 98 L CA 0.953 55.818 54.840 0.040 0.000 0.759 98 L CB -0.460 41.612 42.059 0.021 0.000 0.903 98 L HN 0.241 nan 8.230 nan 0.000 0.435 99 A N -0.658 122.174 122.820 0.020 0.000 1.873 99 A HA -0.265 4.074 4.320 0.032 0.000 0.215 99 A C 2.217 179.804 177.584 0.005 0.000 1.186 99 A CA 1.623 53.665 52.037 0.009 0.000 0.616 99 A CB -0.491 18.516 19.000 0.012 0.000 0.823 99 A HN 0.437 nan 8.150 nan 0.000 0.442 100 Q N -0.941 118.875 119.800 0.026 0.000 2.084 100 Q HA -0.176 4.183 4.340 0.032 0.000 0.202 100 Q C 1.961 177.940 176.000 -0.035 0.000 0.978 100 Q CA 1.687 57.501 55.803 0.020 0.000 0.844 100 Q CB -0.267 28.510 28.738 0.066 0.000 0.898 100 Q HN 0.527 nan 8.270 nan 0.000 0.426 101 L N 0.446 121.620 121.223 -0.082 0.000 2.042 101 L HA -0.192 4.167 4.340 0.032 0.000 0.210 101 L C 2.353 179.126 176.870 -0.162 0.000 1.076 101 L CA 2.405 57.061 54.840 -0.307 0.000 0.749 101 L CB -0.807 40.890 42.059 -0.603 0.000 0.893 101 L HN 0.395 nan 8.230 nan 0.000 0.432 102 S N -1.516 114.142 115.700 -0.070 0.000 2.442 102 S HA -0.175 4.314 4.470 0.032 0.000 0.236 102 S C 1.581 176.191 174.600 0.017 0.000 1.007 102 S CA 1.332 59.537 58.200 0.008 0.000 0.965 102 S CB -0.595 62.606 63.200 0.001 0.000 0.773 102 S HN 0.698 nan 8.310 nan 0.000 0.504 103 E N 1.131 121.326 120.200 -0.007 0.000 2.474 103 E HA 0.158 4.527 4.350 0.032 0.000 0.195 103 E C 0.200 176.791 176.600 -0.015 0.000 1.039 103 E CA -0.354 56.044 56.400 -0.003 0.000 0.881 103 E CB 0.025 29.722 29.700 -0.005 0.000 0.970 103 E HN 0.561 nan 8.360 nan 0.000 0.486 104 N N 2.069 120.745 118.700 -0.040 0.000 2.431 104 N HA -0.059 4.700 4.740 0.032 0.000 0.265 104 N C 0.460 175.991 175.510 0.035 0.000 1.184 104 N CA 0.202 53.201 53.050 -0.085 0.000 0.943 104 N CB 0.744 39.098 38.487 -0.221 0.000 1.080 104 N HN 0.164 nan 8.380 nan 0.000 0.477 105 E N 2.965 123.187 120.200 0.037 0.000 2.031 105 E HA -0.262 4.107 4.350 0.032 0.000 0.193 105 E C 1.170 177.829 176.600 0.097 0.000 0.994 105 E CA 1.353 57.790 56.400 0.062 0.000 0.800 105 E CB -0.194 29.549 29.700 0.071 0.000 0.752 105 E HN 0.726 nan 8.360 nan 0.000 0.447 106 Y N 0.635 120.997 120.300 0.104 0.000 2.114 106 Y HA -0.304 4.265 4.550 0.031 0.000 0.282 106 Y C 2.042 178.076 175.900 0.223 0.000 1.165 106 Y CA 1.673 59.880 58.100 0.179 0.000 1.148 106 Y CB -0.417 38.254 38.460 0.352 0.000 0.972 106 Y HN 0.028 nan 8.280 nan 0.000 0.504 107 F N 0.857 120.832 119.950 0.040 0.000 2.186 107 F HA -0.102 4.444 4.527 0.032 0.000 0.299 107 F C 2.121 177.849 175.800 -0.120 0.000 1.090 107 F CA 1.729 59.679 58.000 -0.083 0.000 1.307 107 F CB -0.302 38.684 39.000 -0.023 0.000 1.019 107 F HN -0.039 nan 8.300 nan 0.000 0.489 108 K N 0.261 120.651 120.400 -0.017 0.000 2.026 108 K HA -0.160 4.179 4.320 0.032 0.000 0.208 108 K C 1.994 178.478 176.600 -0.195 0.000 1.048 108 K CA 2.125 58.355 56.287 -0.095 0.000 0.929 108 K CB -0.385 32.096 32.500 -0.032 0.000 0.713 108 K HN 0.266 nan 8.250 nan 0.000 0.439 109 I N -0.114 120.314 120.570 -0.237 0.000 2.179 109 I HA -0.311 3.878 4.170 0.032 0.000 0.242 109 I C 2.280 178.212 176.117 -0.308 0.000 1.088 109 I CA 1.286 62.404 61.300 -0.304 0.000 1.357 109 I CB -0.312 37.401 38.000 -0.478 0.000 1.051 109 I HN 0.152 nan 8.210 nan 0.000 0.409 110 Y N 1.369 121.328 120.300 -0.568 0.000 2.097 110 Y HA -0.288 4.281 4.550 0.031 0.000 0.282 110 Y C 2.470 178.121 175.900 -0.416 0.000 1.152 110 Y CA 1.757 59.529 58.100 -0.547 0.000 1.136 110 Y CB -0.030 37.968 38.460 -0.770 0.000 0.975 110 Y HN -0.018 nan 8.280 nan 0.000 0.498 111 I N 0.334 120.679 120.570 -0.375 0.000 2.226 111 I HA -0.276 3.913 4.170 0.032 0.000 0.245 111 I C 2.102 178.059 176.117 -0.266 0.000 1.100 111 I CA 1.926 63.014 61.300 -0.353 0.000 1.374 111 I CB -1.352 36.397 38.000 -0.418 0.000 1.057 111 I HN 0.332 nan 8.210 nan 0.000 0.413 112 D N 0.922 121.186 120.400 -0.226 0.000 2.092 112 D HA -0.166 4.493 4.640 0.032 0.000 0.193 112 D C 2.296 178.503 176.300 -0.154 0.000 0.994 112 D CA 1.785 55.694 54.000 -0.152 0.000 0.828 112 D CB 0.176 40.911 40.800 -0.109 0.000 0.963 112 D HN 0.099 nan 8.370 nan 0.000 0.450 113 S N -0.556 115.022 115.700 -0.203 0.000 2.374 113 S HA -0.170 4.319 4.470 0.032 0.000 0.227 113 S C 1.731 176.218 174.600 -0.188 0.000 1.037 113 S CA 0.882 58.970 58.200 -0.187 0.000 1.024 113 S CB -0.365 62.697 63.200 -0.231 0.000 0.861 113 S HN 0.307 nan 8.310 nan 0.000 0.456 114 L N 0.969 122.034 121.223 -0.263 0.000 2.179 114 L HA 0.191 4.550 4.340 0.032 0.000 0.208 114 L C 2.123 178.978 176.870 -0.025 0.000 1.096 114 L CA 1.426 56.174 54.840 -0.154 0.000 0.779 114 L CB -0.537 41.324 42.059 -0.330 0.000 0.922 114 L HN 0.310 nan 8.230 nan 0.000 0.443 115 M N -0.756 118.801 119.600 -0.072 0.000 2.059 115 M HA -0.243 4.256 4.480 0.032 0.000 0.259 115 M C 2.376 178.668 176.300 -0.013 0.000 1.072 115 M CA 1.948 57.227 55.300 -0.034 0.000 1.117 115 M CB -0.272 32.293 32.600 -0.058 0.000 1.320 115 M HN 0.209 nan 8.290 nan 0.000 0.408 116 K N 0.249 120.625 120.400 -0.039 0.000 2.015 116 K HA -0.276 4.063 4.320 0.032 0.000 0.216 116 K C 1.864 178.456 176.600 -0.013 0.000 1.052 116 K CA 2.184 58.452 56.287 -0.031 0.000 0.937 116 K CB -0.088 32.383 32.500 -0.049 0.000 0.719 116 K HN 0.165 nan 8.250 nan 0.000 0.446 117 K N 0.351 120.738 120.400 -0.022 0.000 2.148 117 K HA -0.012 4.327 4.320 0.032 0.000 0.204 117 K C 2.101 178.812 176.600 0.185 0.000 1.050 117 K CA 1.440 57.714 56.287 -0.021 0.000 0.942 117 K CB -0.127 32.234 32.500 -0.232 0.000 0.724 117 K HN 0.096 nan 8.250 nan 0.000 0.446 118 S N 0.536 116.376 115.700 0.233 0.000 2.368 118 S HA -0.076 4.413 4.470 0.032 0.000 0.224 118 S C 1.657 176.324 174.600 0.111 0.000 1.029 118 S CA 1.073 59.395 58.200 0.205 0.000 0.988 118 S CB -0.098 63.164 63.200 0.103 0.000 0.838 118 S HN 0.253 nan 8.310 nan 0.000 0.462 119 K N 0.931 121.369 120.400 0.064 0.000 2.063 119 K HA -0.123 4.216 4.320 0.032 0.000 0.208 119 K C 2.403 179.031 176.600 0.047 0.000 1.048 119 K CA 1.254 57.564 56.287 0.039 0.000 0.928 119 K CB -0.164 32.345 32.500 0.015 0.000 0.713 119 K HN 0.150 nan 8.250 nan 0.000 0.442 120 R N 0.741 121.268 120.500 0.045 0.000 2.073 120 R HA -0.138 4.221 4.340 0.032 0.000 0.234 120 R C 2.164 178.503 176.300 0.064 0.000 1.134 120 R CA 1.551 57.669 56.100 0.029 0.000 0.952 120 R CB -0.271 30.023 30.300 -0.009 0.000 0.850 120 R HN 0.208 nan 8.270 nan 0.000 0.433 121 A N 0.629 123.524 122.820 0.125 0.000 1.933 121 A HA -0.116 4.223 4.320 0.032 0.000 0.218 121 A C 2.165 179.894 177.584 0.242 0.000 1.175 121 A CA 1.452 53.606 52.037 0.194 0.000 0.628 121 A CB -0.528 18.639 19.000 0.278 0.000 0.814 121 A HN 0.382 nan 8.150 nan 0.000 0.444 122 I N -0.891 119.775 120.570 0.160 0.000 2.163 122 I HA -0.290 3.899 4.170 0.032 0.000 0.243 122 I C 2.765 178.961 176.117 0.131 0.000 1.085 122 I CA 1.477 62.855 61.300 0.130 0.000 1.347 122 I CB -0.337 37.695 38.000 0.053 0.000 1.044 122 I HN 0.285 nan 8.210 nan 0.000 0.408 123 R N 0.050 120.599 120.500 0.081 0.000 2.096 123 R HA -0.179 4.180 4.340 0.032 0.000 0.235 123 R C 2.253 178.576 176.300 0.039 0.000 1.127 123 R CA 1.117 57.245 56.100 0.046 0.000 0.968 123 R CB -0.416 29.895 30.300 0.019 0.000 0.861 123 R HN 0.231 nan 8.270 nan 0.000 0.440 124 L N 0.111 121.359 121.223 0.041 0.000 1.989 124 L HA -0.143 4.216 4.340 0.032 0.000 0.211 124 L C 1.794 178.621 176.870 -0.071 0.000 1.071 124 L CA 1.771 56.587 54.840 -0.040 0.000 0.749 124 L CB -0.592 41.419 42.059 -0.081 0.000 0.890 124 L HN 0.009 nan 8.230 nan 0.000 0.431 125 F N -0.083 119.840 119.950 -0.045 0.000 2.216 125 F HA -0.194 4.352 4.527 0.032 0.000 0.300 125 F C 2.322 178.081 175.800 -0.067 0.000 1.085 125 F CA 1.515 59.475 58.000 -0.068 0.000 1.326 125 F CB -0.300 38.668 39.000 -0.054 0.000 1.027 125 F HN 0.082 nan 8.300 nan 0.000 0.497 126 K N -0.032 120.442 120.400 0.123 0.000 2.103 126 K HA -0.130 4.209 4.320 0.032 0.000 0.204 126 K C 1.798 178.406 176.600 0.013 0.000 1.052 126 K CA 1.557 57.878 56.287 0.056 0.000 0.945 126 K CB -0.179 32.347 32.500 0.043 0.000 0.722 126 K HN 0.267 nan 8.250 nan 0.000 0.443 127 E N -0.301 119.895 120.200 -0.007 0.000 2.170 127 E HA -0.039 4.330 4.350 0.032 0.000 0.191 127 E C 2.090 178.658 176.600 -0.054 0.000 0.981 127 E CA 0.863 57.247 56.400 -0.028 0.000 0.830 127 E CB 0.083 29.764 29.700 -0.032 0.000 0.775 127 E HN 0.412 nan 8.360 nan 0.000 0.470 128 G N 0.835 109.582 108.800 -0.089 0.000 2.411 128 G HA2 -0.082 3.897 3.960 0.032 0.000 0.213 128 G HA3 -0.082 3.897 3.960 0.032 0.000 0.213 128 G C 1.236 176.056 174.900 -0.134 0.000 1.166 128 G CA 1.191 46.210 45.100 -0.134 0.000 0.802 128 G HN 0.388 nan 8.290 nan 0.000 0.533 129 K N -0.655 119.673 120.400 -0.120 0.000 1.804 129 K HA -0.387 3.952 4.320 0.032 0.000 0.138 129 K C 2.041 178.499 176.600 -0.236 0.000 0.925 129 K CA 3.655 59.874 56.287 -0.114 0.000 0.308 129 K CB -1.987 30.487 32.500 -0.045 0.000 0.710 129 K HN 1.382 nan 8.250 nan 0.000 0.806 130 E N 1.029 121.150 120.200 -0.132 0.000 2.085 130 E HA -0.192 4.177 4.350 0.032 0.000 0.194 130 E C 2.343 178.859 176.600 -0.141 0.000 0.994 130 E CA 2.186 58.533 56.400 -0.089 0.000 0.801 130 E CB -0.507 29.206 29.700 0.023 0.000 0.743 130 E HN 0.691 nan 8.360 nan 0.000 0.453 131 R N -0.667 119.753 120.500 -0.133 0.000 2.159 131 R HA -0.024 4.335 4.340 0.032 0.000 0.237 131 R C 2.417 178.613 176.300 -0.174 0.000 1.131 131 R CA 1.537 57.567 56.100 -0.116 0.000 0.982 131 R CB -0.241 29.996 30.300 -0.105 0.000 0.868 131 R HN 0.345 nan 8.270 nan 0.000 0.453 132 M N -0.461 118.946 119.600 -0.321 0.000 2.549 132 M HA -0.106 4.393 4.480 0.032 0.000 0.260 132 M C 0.894 177.059 176.300 -0.225 0.000 1.076 132 M CA 1.373 56.439 55.300 -0.389 0.000 1.090 132 M CB -0.316 31.898 32.600 -0.643 0.000 1.418 132 M HN 0.121 nan 8.290 nan 0.000 0.486 133 Y N 0.307 120.598 120.300 -0.014 0.000 2.511 133 Y HA 0.186 4.755 4.550 0.032 0.000 0.279 133 Y C 0.656 176.555 175.900 -0.000 0.000 1.157 133 Y CA -0.628 57.479 58.100 0.012 0.000 1.300 133 Y CB -0.416 38.059 38.460 0.026 0.000 1.052 133 Y HN 0.237 nan 8.280 nan 0.000 0.529 134 E N 1.348 121.603 120.200 0.092 0.000 2.105 134 E HA -0.000 4.369 4.350 0.032 0.000 0.285 134 E C 0.713 177.328 176.600 0.027 0.000 1.055 134 E CA -0.117 56.313 56.400 0.050 0.000 0.843 134 E CB 1.083 30.793 29.700 0.017 0.000 1.067 134 E HN 0.234 nan 8.360 nan 0.000 0.398 135 E N 3.414 123.636 120.200 0.036 0.000 2.136 135 E HA -0.279 4.090 4.350 0.032 0.000 0.202 135 E C 0.810 177.414 176.600 0.006 0.000 1.019 135 E CA 1.915 58.330 56.400 0.024 0.000 0.819 135 E CB 0.195 29.908 29.700 0.023 0.000 0.739 135 E HN 0.498 nan 8.360 nan 0.000 0.458 136 Q N 0.024 119.823 119.800 -0.001 0.000 2.198 136 Q HA 0.165 4.524 4.340 0.032 0.000 0.209 136 Q C -0.093 175.896 176.000 -0.019 0.000 0.848 136 Q CA 0.202 55.999 55.803 -0.010 0.000 0.974 136 Q CB 0.995 29.727 28.738 -0.009 0.000 1.115 136 Q HN 0.191 nan 8.270 nan 0.000 0.494 137 S N -0.166 115.518 115.700 -0.026 0.000 2.593 137 S HA 0.026 4.515 4.470 0.032 0.000 0.269 137 S C 0.929 175.499 174.600 -0.049 0.000 1.334 137 S CA -0.464 57.712 58.200 -0.040 0.000 1.015 137 S CB 1.481 64.648 63.200 -0.055 0.000 0.912 137 S HN 0.113 nan 8.310 nan 0.000 0.541 138 Q N 0.861 120.630 119.800 -0.051 0.000 2.230 138 Q HA -0.070 4.289 4.340 0.032 0.000 0.202 138 Q C 0.989 176.944 176.000 -0.076 0.000 0.963 138 Q CA 2.055 57.825 55.803 -0.054 0.000 0.866 138 Q CB -0.672 28.038 28.738 -0.047 0.000 0.931 138 Q HN 0.903 nan 8.270 nan 0.000 0.452 139 D N -0.927 119.414 120.400 -0.097 0.000 2.144 139 D HA -0.123 4.536 4.640 0.032 0.000 0.200 139 D C 1.707 177.909 176.300 -0.162 0.000 0.978 139 D CA 1.044 54.960 54.000 -0.139 0.000 0.833 139 D CB 0.022 40.718 40.800 -0.173 0.000 0.961 139 D HN 0.057 nan 8.370 nan 0.000 0.470 140 R N 0.702 121.120 120.500 -0.137 0.000 2.062 140 R HA 0.006 4.365 4.340 0.032 0.000 0.229 140 R C 1.981 178.240 176.300 -0.068 0.000 1.128 140 R CA 1.098 57.127 56.100 -0.117 0.000 0.960 140 R CB -0.203 30.051 30.300 -0.077 0.000 0.855 140 R HN -0.064 nan 8.270 nan 0.000 0.432 141 R N 0.911 121.380 120.500 -0.053 0.000 2.103 141 R HA -0.079 4.280 4.340 0.032 0.000 0.242 141 R C 1.508 177.779 176.300 -0.048 0.000 1.142 141 R CA 2.098 58.177 56.100 -0.035 0.000 0.960 141 R CB -0.955 29.326 30.300 -0.031 0.000 0.858 141 R HN 0.289 nan 8.270 nan 0.000 0.439 142 N N 0.271 118.928 118.700 -0.071 0.000 2.149 142 N HA -0.167 4.592 4.740 0.032 0.000 0.188 142 N C 1.530 176.997 175.510 -0.072 0.000 1.019 142 N CA 1.425 54.424 53.050 -0.084 0.000 0.857 142 N CB -0.315 38.115 38.487 -0.095 0.000 0.997 142 N HN 0.259 nan 8.380 nan 0.000 0.426 143 L N 0.777 121.961 121.223 -0.065 0.000 2.072 143 L HA -0.042 4.317 4.340 0.032 0.000 0.205 143 L C 1.998 178.887 176.870 0.031 0.000 1.079 143 L CA 1.399 56.229 54.840 -0.016 0.000 0.752 143 L CB -0.858 41.174 42.059 -0.045 0.000 0.906 143 L HN 0.053 nan 8.230 nan 0.000 0.436 144 T N -0.491 114.075 114.554 0.021 0.000 2.720 144 T HA -0.268 4.101 4.350 0.032 0.000 0.268 144 T C 1.845 176.563 174.700 0.030 0.000 1.037 144 T CA 1.836 63.963 62.100 0.046 0.000 1.144 144 T CB -0.207 68.686 68.868 0.042 0.000 0.864 144 T HN 0.205 nan 8.240 nan 0.000 0.444 145 K N 1.236 121.625 120.400 -0.019 0.000 2.009 145 K HA 0.002 4.341 4.320 0.032 0.000 0.210 145 K C 2.107 178.635 176.600 -0.120 0.000 1.049 145 K CA 1.405 57.641 56.287 -0.085 0.000 0.929 145 K CB -0.784 31.613 32.500 -0.172 0.000 0.714 145 K HN 0.298 nan 8.250 nan 0.000 0.440 146 L N 0.448 121.607 121.223 -0.107 0.000 2.042 146 L HA -0.213 4.146 4.340 0.032 0.000 0.210 146 L C 2.395 179.251 176.870 -0.024 0.000 1.076 146 L CA 1.600 56.352 54.840 -0.146 0.000 0.749 146 L CB -0.542 41.502 42.059 -0.024 0.000 0.893 146 L HN 0.241 nan 8.230 nan 0.000 0.432 147 S N 0.075 115.858 115.700 0.137 0.000 2.359 147 S HA -0.198 4.291 4.470 0.032 0.000 0.224 147 S C 1.969 176.626 174.600 0.096 0.000 1.035 147 S CA 1.304 59.633 58.200 0.214 0.000 1.018 147 S CB -0.357 62.941 63.200 0.165 0.000 0.876 147 S HN 0.281 nan 8.310 nan 0.000 0.448 148 L N 1.068 122.297 121.223 0.010 0.000 2.012 148 L HA -0.138 4.221 4.340 0.032 0.000 0.210 148 L C 2.237 178.938 176.870 -0.281 0.000 1.073 148 L CA 1.290 56.064 54.840 -0.110 0.000 0.748 148 L CB -0.517 41.586 42.059 0.073 0.000 0.891 148 L HN 0.326 nan 8.230 nan 0.000 0.431 149 I N -1.081 119.400 120.570 -0.148 0.000 2.194 149 I HA -0.356 3.833 4.170 0.032 0.000 0.246 149 I C 2.360 178.386 176.117 -0.151 0.000 1.093 149 I CA 1.582 62.792 61.300 -0.150 0.000 1.355 149 I CB -0.399 37.415 38.000 -0.311 0.000 1.046 149 I HN 0.135 nan 8.210 nan 0.000 0.413 150 F N 0.422 120.362 119.950 -0.016 0.000 2.186 150 F HA -0.193 4.354 4.527 0.033 0.000 0.299 150 F C 2.950 178.772 175.800 0.036 0.000 1.090 150 F CA 1.563 59.570 58.000 0.012 0.000 1.307 150 F CB -0.929 38.074 39.000 0.005 0.000 1.019 150 F HN -0.003 nan 8.300 nan 0.000 0.489 151 S N -0.918 114.875 115.700 0.156 0.000 2.368 151 S HA -0.203 4.286 4.470 0.032 0.000 0.225 151 S C 2.142 176.853 174.600 0.184 0.000 1.030 151 S CA 1.412 59.679 58.200 0.111 0.000 0.999 151 S CB -0.379 62.837 63.200 0.026 0.000 0.844 151 S HN 0.370 nan 8.310 nan 0.000 0.459 152 H N 0.755 119.955 119.070 0.216 0.000 2.389 152 H HA 0.102 4.677 4.556 0.032 0.000 0.299 152 H C 2.181 177.672 175.328 0.271 0.000 1.081 152 H CA 1.448 57.648 56.048 0.254 0.000 1.345 152 H CB -0.653 29.254 29.762 0.242 0.000 1.393 152 H HN 0.454 nan 8.280 nan 0.000 0.520 153 M N -0.089 119.720 119.600 0.348 0.000 2.159 153 M HA -0.125 4.374 4.480 0.032 0.000 0.263 153 M C 2.396 178.911 176.300 0.358 0.000 1.063 153 M CA 0.904 56.410 55.300 0.343 0.000 1.110 153 M CB -0.045 32.700 32.600 0.240 0.000 1.374 153 M HN 0.158 nan 8.290 nan 0.000 0.411 154 L N 0.549 121.940 121.223 0.281 0.000 1.994 154 L HA -0.163 4.196 4.340 0.032 0.000 0.208 154 L C 2.423 179.335 176.870 0.069 0.000 1.071 154 L CA 2.398 57.349 54.840 0.186 0.000 0.745 154 L CB -1.091 41.059 42.059 0.150 0.000 0.892 154 L HN 0.274 nan 8.230 nan 0.000 0.431 155 A N -0.487 122.395 122.820 0.103 0.000 1.969 155 A HA -0.242 4.097 4.320 0.032 0.000 0.218 155 A C 2.218 179.619 177.584 -0.306 0.000 1.169 155 A CA 1.479 53.532 52.037 0.027 0.000 0.635 155 A CB -0.565 18.577 19.000 0.236 0.000 0.810 155 A HN 0.645 nan 8.150 nan 0.000 0.445 156 E N -0.510 119.478 120.200 -0.354 0.000 2.077 156 E HA -0.211 4.158 4.350 0.032 0.000 0.193 156 E C 1.767 178.154 176.600 -0.356 0.000 0.989 156 E CA 1.465 57.381 56.400 -0.805 0.000 0.800 156 E CB -0.197 29.429 29.700 -0.122 0.000 0.746 156 E HN 0.507 nan 8.360 nan 0.000 0.452 157 I N 1.162 121.695 120.570 -0.061 0.000 2.493 157 I HA -0.188 4.001 4.170 0.032 0.000 0.254 157 I C 1.729 177.826 176.117 -0.033 0.000 1.160 157 I CA 1.358 62.658 61.300 -0.001 0.000 1.445 157 I CB 0.043 37.946 38.000 -0.162 0.000 1.086 157 I HN -0.024 nan 8.210 nan 0.000 0.433 158 K N 0.099 120.355 120.400 -0.240 0.000 2.366 158 K HA 0.089 4.428 4.320 0.032 0.000 0.198 158 K C 1.921 178.477 176.600 -0.074 0.000 1.044 158 K CA 0.915 57.052 56.287 -0.251 0.000 0.973 158 K CB -0.082 32.236 32.500 -0.304 0.000 0.767 158 K HN 0.392 nan 8.250 nan 0.000 0.475 159 A N 0.698 123.425 122.820 -0.154 0.000 1.997 159 A HA 0.040 4.379 4.320 0.032 0.000 0.212 159 A C 1.814 179.388 177.584 -0.016 0.000 1.178 159 A CA 0.567 52.566 52.037 -0.064 0.000 0.698 159 A CB 0.101 19.037 19.000 -0.107 0.000 0.842 159 A HN 0.045 nan 8.150 nan 0.000 0.458 160 I N -2.111 118.400 120.570 -0.099 0.000 3.035 160 I HA 0.154 4.343 4.170 0.032 0.000 0.271 160 I C -0.058 175.948 176.117 -0.186 0.000 1.190 160 I CA 0.935 62.112 61.300 -0.205 0.000 1.472 160 I CB -0.476 37.275 38.000 -0.415 0.000 1.116 160 I HN 0.214 nan 8.210 nan 0.000 0.443 161 F N 3.257 123.231 119.950 0.039 0.000 2.530 161 F HA 0.354 4.900 4.527 0.031 0.000 0.318 161 F C -2.195 173.737 175.800 0.219 0.000 1.356 161 F CA -2.440 55.658 58.000 0.164 0.000 1.135 161 F CB 0.305 39.459 39.000 0.256 0.000 1.315 161 F HN -0.134 nan 8.300 nan 0.000 0.549 162 P HA 0.004 nan 4.420 nan 0.000 0.267 162 P C 0.055 177.465 177.300 0.184 0.000 1.205 162 P CA 0.512 63.723 63.100 0.185 0.000 0.765 162 P CB 0.595 32.334 31.700 0.065 0.000 0.828 163 N N 2.280 121.104 118.700 0.206 0.000 2.732 163 N HA -0.246 4.513 4.740 0.032 0.000 0.250 163 N C 1.059 176.590 175.510 0.035 0.000 1.097 163 N CA 1.783 54.895 53.050 0.104 0.000 0.812 163 N CB -1.906 36.620 38.487 0.065 0.000 1.148 163 N HN 0.852 nan 8.380 nan 0.000 0.572 164 G N -0.656 108.166 108.800 0.038 0.000 2.195 164 G HA2 -0.323 3.656 3.960 0.032 0.000 0.246 164 G HA3 -0.323 3.656 3.960 0.032 0.000 0.246 164 G C -0.183 174.972 174.900 0.425 0.000 0.984 164 G CA 0.533 45.677 45.100 0.073 0.000 0.633 164 G HN 0.515 nan 8.290 nan 0.000 0.525 165 Q N -0.341 119.658 119.800 0.332 0.000 2.257 165 Q HA 0.599 4.958 4.340 0.032 0.000 0.255 165 Q C -0.405 175.669 176.000 0.122 0.000 0.920 165 Q CA -1.029 54.957 55.803 0.306 0.000 0.927 165 Q CB 1.605 30.400 28.738 0.096 0.000 1.229 165 Q HN 0.272 nan 8.270 nan 0.000 0.433 166 F N 2.865 122.693 119.950 -0.205 0.000 2.541 166 F HA -0.025 4.520 4.527 0.031 0.000 0.378 166 F C 0.435 176.029 175.800 -0.344 0.000 1.068 166 F CA 0.862 58.391 58.000 -0.785 0.000 1.199 166 F CB 0.425 39.023 39.000 -0.669 0.000 1.091 166 F HN 0.490 nan 8.300 nan 0.000 0.555 167 Q N 4.590 123.829 119.800 -0.936 0.000 2.023 167 Q HA 0.148 4.507 4.340 0.032 0.000 0.221 167 Q C 1.576 177.142 176.000 -0.723 0.000 0.806 167 Q CA 0.407 55.827 55.803 -0.638 0.000 1.052 167 Q CB 1.069 29.630 28.738 -0.296 0.000 1.229 167 Q HN 0.992 nan 8.270 nan 0.000 0.440 168 G N 2.252 110.241 108.800 -1.352 0.000 2.440 168 G HA2 -0.268 3.711 3.960 0.032 0.000 0.218 168 G HA3 -0.268 3.711 3.960 0.032 0.000 0.218 168 G C 1.087 175.774 174.900 -0.355 0.000 1.154 168 G CA 1.359 45.994 45.100 -0.775 0.000 0.767 168 G HN 0.433 nan 8.290 nan 0.000 0.552 169 D N 0.518 120.711 120.400 -0.344 0.000 2.384 169 D HA -0.063 4.596 4.640 0.032 0.000 0.222 169 D C 1.186 177.475 176.300 -0.018 0.000 0.976 169 D CA 0.538 54.521 54.000 -0.028 0.000 0.915 169 D CB -0.376 40.484 40.800 0.100 0.000 0.896 169 D HN 0.266 nan 8.370 nan 0.000 0.523 170 N N -0.560 118.087 118.700 -0.088 0.000 2.200 170 N HA 0.053 4.812 4.740 0.032 0.000 0.224 170 N C -0.426 175.072 175.510 -0.020 0.000 1.179 170 N CA -0.462 52.563 53.050 -0.041 0.000 0.877 170 N CB 0.171 38.614 38.487 -0.074 0.000 1.072 170 N HN 0.128 nan 8.380 nan 0.000 0.519 171 F N 3.166 123.024 119.950 -0.153 0.000 2.608 171 F HA 0.044 4.590 4.527 0.032 0.000 0.380 171 F C 0.379 176.131 175.800 -0.080 0.000 1.083 171 F CA -0.188 57.736 58.000 -0.127 0.000 1.266 171 F CB 0.542 39.446 39.000 -0.160 0.000 1.076 171 F HN -0.217 nan 8.300 nan 0.000 0.574 172 R N 7.877 128.136 120.500 -0.401 0.000 2.229 172 R HA 0.350 4.709 4.340 0.032 0.000 0.332 172 R C -0.496 175.682 176.300 -0.204 0.000 0.989 172 R CA -0.748 55.233 56.100 -0.199 0.000 0.842 172 R CB 0.462 30.644 30.300 -0.197 0.000 1.119 172 R HN 0.707 nan 8.270 nan 0.000 0.456 173 I N 1.780 122.434 120.570 0.140 0.000 2.588 173 I HA -0.074 4.115 4.170 0.032 0.000 0.283 173 I C 1.494 177.672 176.117 0.102 0.000 1.119 173 I CA 0.399 61.850 61.300 0.253 0.000 1.419 173 I CB 0.815 38.986 38.000 0.285 0.000 1.394 173 I HN 0.554 nan 8.210 nan 0.000 0.562 174 T N 4.053 118.660 114.554 0.089 0.000 2.737 174 T HA -0.052 4.317 4.350 0.032 0.000 0.265 174 T C 0.829 175.556 174.700 0.046 0.000 1.038 174 T CA 1.050 63.171 62.100 0.035 0.000 1.144 174 T CB 0.001 68.882 68.868 0.021 0.000 0.866 174 T HN 0.332 nan 8.240 nan 0.000 0.434 175 K N 1.166 121.605 120.400 0.065 0.000 2.201 175 K HA 0.598 4.937 4.320 0.032 0.000 0.278 175 K C 1.043 177.684 176.600 0.069 0.000 1.027 175 K CA -0.273 56.055 56.287 0.068 0.000 0.909 175 K CB 1.460 34.009 32.500 0.082 0.000 1.062 175 K HN 0.115 nan 8.250 nan 0.000 0.465 176 A N 3.202 126.060 122.820 0.063 0.000 1.873 176 A HA -0.165 4.174 4.320 0.032 0.000 0.215 176 A C 1.325 178.930 177.584 0.034 0.000 1.186 176 A CA 1.586 53.657 52.037 0.056 0.000 0.616 176 A CB -0.214 18.820 19.000 0.056 0.000 0.823 176 A HN 0.692 nan 8.150 nan 0.000 0.442 177 D N 0.255 120.671 120.400 0.027 0.000 2.123 177 D HA -0.080 4.579 4.640 0.032 0.000 0.196 177 D C 2.191 178.239 176.300 -0.421 0.000 0.992 177 D CA 1.686 55.644 54.000 -0.070 0.000 0.833 177 D CB -0.434 40.434 40.800 0.112 0.000 0.954 177 D HN 0.430 nan 8.370 nan 0.000 0.455 178 A N 0.957 123.542 122.820 -0.392 0.000 1.873 178 A HA 0.045 4.384 4.320 0.032 0.000 0.215 178 A C 2.311 179.995 177.584 0.166 0.000 1.186 178 A CA 2.112 53.871 52.037 -0.464 0.000 0.616 178 A CB -0.916 18.008 19.000 -0.126 0.000 0.823 178 A HN 0.212 nan 8.150 nan 0.000 0.442 179 A N 0.191 123.125 122.820 0.190 0.000 1.881 179 A HA -0.327 4.012 4.320 0.032 0.000 0.219 179 A C 2.007 179.711 177.584 0.199 0.000 1.215 179 A CA 2.460 54.634 52.037 0.229 0.000 0.648 179 A CB -0.901 18.185 19.000 0.142 0.000 0.832 179 A HN 0.705 nan 8.150 nan 0.000 0.455 180 E N -1.283 118.980 120.200 0.105 0.000 2.070 180 E HA -0.253 4.116 4.350 0.032 0.000 0.197 180 E C 1.759 178.427 176.600 0.112 0.000 1.004 180 E CA 1.830 58.281 56.400 0.083 0.000 0.805 180 E CB -0.390 29.343 29.700 0.056 0.000 0.744 180 E HN 0.651 nan 8.360 nan 0.000 0.451 181 F N 0.268 120.208 119.950 -0.016 0.000 2.134 181 F HA -0.163 4.384 4.527 0.034 0.000 0.299 181 F C 2.101 177.990 175.800 0.147 0.000 1.097 181 F CA 1.771 59.823 58.000 0.087 0.000 1.264 181 F CB -0.397 38.620 39.000 0.029 0.000 1.001 181 F HN 0.221 nan 8.300 nan 0.000 0.479 182 W N 2.577 123.850 121.300 -0.044 0.000 2.358 182 W HA -0.201 4.477 4.660 0.030 0.000 0.303 182 W C 2.528 178.992 176.519 -0.092 0.000 1.208 182 W CA 2.019 59.299 57.345 -0.109 0.000 1.274 182 W CB -0.598 28.836 29.460 -0.043 0.000 1.138 182 W HN 0.138 nan 8.180 nan 0.000 0.515 183 R N 1.289 121.884 120.500 0.158 0.000 2.082 183 R HA -0.248 4.111 4.340 0.032 0.000 0.234 183 R C 2.466 178.657 176.300 -0.183 0.000 1.136 183 R CA 2.337 58.467 56.100 0.049 0.000 0.935 183 R CB -0.946 29.396 30.300 0.070 0.000 0.842 183 R HN 0.018 nan 8.270 nan 0.000 0.430 184 K N -0.754 119.475 120.400 -0.285 0.000 2.074 184 K HA -0.182 4.157 4.320 0.032 0.000 0.209 184 K C 1.711 177.847 176.600 -0.773 0.000 1.048 184 K CA 2.002 57.989 56.287 -0.500 0.000 0.926 184 K CB -0.098 32.063 32.500 -0.564 0.000 0.713 184 K HN 0.234 nan 8.250 nan 0.000 0.444 185 F N -1.646 117.816 119.950 -0.813 0.000 2.582 185 F HA 0.127 4.674 4.527 0.034 0.000 0.290 185 F C 0.986 176.094 175.800 -1.153 0.000 1.115 185 F CA 0.061 57.380 58.000 -1.135 0.000 1.445 185 F CB 0.503 38.418 39.000 -1.809 0.000 1.126 185 F HN -0.066 nan 8.300 nan 0.000 0.574 186 F N -0.921 118.767 119.950 -0.437 0.000 2.798 186 F HA 0.469 5.014 4.527 0.030 0.000 0.328 186 F C 1.715 177.368 175.800 -0.245 0.000 1.098 186 F CA -0.208 57.507 58.000 -0.476 0.000 1.172 186 F CB -0.507 37.863 39.000 -1.051 0.000 1.072 186 F HN 0.021 nan 8.300 nan 0.000 0.555 187 G N 2.169 110.940 108.800 -0.048 0.000 2.692 187 G HA2 -0.450 3.529 3.960 0.032 0.000 0.339 187 G HA3 -0.450 3.529 3.960 0.032 0.000 0.339 187 G C 0.910 175.946 174.900 0.225 0.000 1.226 187 G CA 1.233 46.373 45.100 0.066 0.000 0.979 187 G HN 0.419 nan 8.290 nan 0.000 0.549 188 D N 1.410 121.935 120.400 0.208 0.000 2.402 188 D HA 0.146 4.805 4.640 0.032 0.000 0.216 188 D C 0.567 177.044 176.300 0.295 0.000 1.128 188 D CA 0.066 54.212 54.000 0.243 0.000 0.833 188 D CB -0.047 40.848 40.800 0.158 0.000 0.971 188 D HN 0.489 nan 8.370 nan 0.000 0.503 189 K N 0.354 120.959 120.400 0.341 0.000 2.436 189 K HA 0.089 4.428 4.320 0.032 0.000 0.275 189 K C 0.721 177.593 176.600 0.454 0.000 0.999 189 K CA 0.190 56.680 56.287 0.338 0.000 0.980 189 K CB 0.899 33.541 32.500 0.237 0.000 0.919 189 K HN -0.055 nan 8.250 nan 0.000 0.484 190 T N 1.364 116.115 114.554 0.327 0.000 3.054 190 T HA 0.135 4.504 4.350 0.032 0.000 0.259 190 T C 0.662 175.506 174.700 0.240 0.000 1.092 190 T CA 0.338 62.555 62.100 0.194 0.000 1.121 190 T CB 0.015 68.974 68.868 0.152 0.000 0.912 190 T HN 0.566 nan 8.240 nan 0.000 0.489 191 I N 0.605 121.375 120.570 0.333 0.000 2.785 191 I HA 0.478 4.667 4.170 0.032 0.000 0.293 191 I C -2.146 174.103 176.117 0.221 0.000 1.446 191 I CA -0.847 60.637 61.300 0.306 0.000 1.028 191 I CB 1.887 40.073 38.000 0.309 0.000 1.349 191 I HN -0.272 nan 8.210 nan 0.000 0.438 192 V N 7.192 127.230 119.914 0.206 0.000 2.971 192 V HA 0.548 4.687 4.120 0.032 0.000 0.309 192 V C -2.446 173.801 176.094 0.255 0.000 1.130 192 V CA -1.580 60.754 62.300 0.056 0.000 0.964 192 V CB 2.442 33.978 31.823 -0.479 0.000 1.029 192 V HN 0.573 nan 8.190 nan 0.000 0.427 193 P HA 0.031 nan 4.420 nan 0.000 0.275 193 P C 0.560 177.905 177.300 0.076 0.000 1.228 193 P CA -0.101 63.016 63.100 0.028 0.000 0.786 193 P CB 0.691 32.368 31.700 -0.039 0.000 0.927 194 W N 4.990 126.225 121.300 -0.110 0.000 2.302 194 W HA -0.298 4.378 4.660 0.026 0.000 0.320 194 W C 1.743 178.305 176.519 0.073 0.000 1.241 194 W CA 1.964 59.311 57.345 0.002 0.000 1.264 194 W CB -0.460 28.969 29.460 -0.052 0.000 1.154 194 W HN 0.384 nan 8.180 nan 0.000 0.483 195 K N 0.406 120.619 120.400 -0.312 0.000 2.044 195 K HA -0.241 4.098 4.320 0.032 0.000 0.210 195 K C 1.781 178.186 176.600 -0.325 0.000 1.049 195 K CA 2.630 58.674 56.287 -0.406 0.000 0.927 195 K CB -0.595 31.814 32.500 -0.151 0.000 0.713 195 K HN 0.123 nan 8.250 nan 0.000 0.443 196 V N 0.789 120.613 119.914 -0.149 0.000 2.427 196 V HA -0.174 3.965 4.120 0.032 0.000 0.248 196 V C 2.052 178.138 176.094 -0.013 0.000 1.051 196 V CA 1.719 63.988 62.300 -0.051 0.000 1.048 196 V CB -0.674 31.174 31.823 0.040 0.000 0.666 196 V HN 0.349 nan 8.190 nan 0.000 0.456 197 F N 1.383 121.228 119.950 -0.174 0.000 2.102 197 F HA -0.179 4.368 4.527 0.034 0.000 0.298 197 F C 2.645 178.328 175.800 -0.195 0.000 1.105 197 F CA 2.239 60.198 58.000 -0.069 0.000 1.239 197 F CB -0.293 38.681 39.000 -0.043 0.000 0.991 197 F HN -0.066 nan 8.300 nan 0.000 0.474 198 R N 0.166 120.319 120.500 -0.579 0.000 2.073 198 R HA -0.202 4.157 4.340 0.032 0.000 0.234 198 R C 2.286 178.346 176.300 -0.399 0.000 1.134 198 R CA 2.076 57.746 56.100 -0.716 0.000 0.952 198 R CB -0.457 29.134 30.300 -1.181 0.000 0.850 198 R HN 0.426 nan 8.270 nan 0.000 0.433 199 Q N -0.412 119.189 119.800 -0.331 0.000 2.096 199 Q HA -0.210 4.149 4.340 0.032 0.000 0.204 199 Q C 2.399 178.278 176.000 -0.203 0.000 0.982 199 Q CA 1.938 57.617 55.803 -0.206 0.000 0.850 199 Q CB -0.119 28.524 28.738 -0.159 0.000 0.901 199 Q HN 0.474 nan 8.270 nan 0.000 0.422 200 C N 0.065 119.166 119.300 -0.332 0.000 2.446 200 C HA -0.098 4.381 4.460 0.032 0.000 0.277 200 C C 2.551 177.240 174.990 -0.501 0.000 1.275 200 C CA 0.250 58.866 59.018 -0.670 0.000 1.727 200 C CB -0.976 26.153 27.740 -1.019 0.000 2.010 200 C HN 0.515 nan 8.230 nan 0.000 0.486 201 L N 0.975 122.012 121.223 -0.310 0.000 2.046 201 L HA -0.151 4.208 4.340 0.032 0.000 0.208 201 L C 2.499 179.289 176.870 -0.132 0.000 1.077 201 L CA 2.382 57.093 54.840 -0.214 0.000 0.747 201 L CB -1.204 40.630 42.059 -0.375 0.000 0.896 201 L HN 0.529 nan 8.230 nan 0.000 0.432 202 H N -0.735 118.212 119.070 -0.204 0.000 2.456 202 H HA -0.091 4.477 4.556 0.020 0.000 0.296 202 H C 1.884 177.155 175.328 -0.095 0.000 1.079 202 H CA 1.611 57.583 56.048 -0.126 0.000 1.322 202 H CB 0.131 29.818 29.762 -0.125 0.000 1.388 202 H HN 0.415 nan 8.280 nan 0.000 0.538 203 E N -0.170 119.936 120.200 -0.156 0.000 2.268 203 E HA -0.070 4.299 4.350 0.032 0.000 0.195 203 E C 1.971 178.511 176.600 -0.100 0.000 0.995 203 E CA 0.863 57.185 56.400 -0.130 0.000 0.836 203 E CB 0.317 30.007 29.700 -0.017 0.000 0.763 203 E HN 0.456 nan 8.360 nan 0.000 0.491 204 V N -0.314 119.530 119.914 -0.116 0.000 2.627 204 V HA 0.010 4.149 4.120 0.032 0.000 0.239 204 V C 0.627 176.472 176.094 -0.416 0.000 1.077 204 V CA 0.586 62.773 62.300 -0.188 0.000 1.103 204 V CB 0.080 31.842 31.823 -0.102 0.000 0.802 204 V HN 0.147 nan 8.190 nan 0.000 0.482 205 H N 1.423 120.386 119.070 -0.177 0.000 2.762 205 H HA 0.459 5.029 4.556 0.023 0.000 0.310 205 H C -0.454 174.777 175.328 -0.161 0.000 1.004 205 H CA -0.369 55.561 56.048 -0.198 0.000 1.267 205 H CB 0.812 30.391 29.762 -0.305 0.000 1.437 205 H HN 0.428 nan 8.280 nan 0.000 0.498 206 Q N 2.858 122.623 119.800 -0.057 0.000 2.311 206 Q HA 0.203 4.562 4.340 0.032 0.000 0.272 206 Q C 0.229 176.299 176.000 0.116 0.000 1.012 206 Q CA 0.040 55.793 55.803 -0.084 0.000 0.891 206 Q CB 1.305 29.973 28.738 -0.117 0.000 1.201 206 Q HN 0.520 nan 8.270 nan 0.000 0.391 207 I N 1.690 122.437 120.570 0.294 0.000 2.371 207 I HA 0.005 4.194 4.170 0.032 0.000 0.290 207 I C 1.001 177.230 176.117 0.187 0.000 1.028 207 I CA 0.005 61.437 61.300 0.221 0.000 1.345 207 I CB 1.472 39.583 38.000 0.184 0.000 1.407 207 I HN 0.664 nan 8.210 nan 0.000 0.501 208 S N 3.113 118.898 115.700 0.141 0.000 2.406 208 S HA -0.024 4.465 4.470 0.032 0.000 0.228 208 S C 0.612 175.261 174.600 0.081 0.000 1.020 208 S CA 0.683 58.944 58.200 0.102 0.000 0.965 208 S CB -0.074 63.171 63.200 0.076 0.000 0.798 208 S HN 0.875 nan 8.310 nan 0.000 0.488 209 S N -1.482 114.268 115.700 0.084 0.000 2.636 209 S HA 0.605 5.094 4.470 0.032 0.000 0.268 209 S C 0.895 175.537 174.600 0.071 0.000 1.159 209 S CA -0.315 57.922 58.200 0.061 0.000 0.815 209 S CB 0.817 64.049 63.200 0.052 0.000 1.130 209 S HN 0.110 nan 8.310 nan 0.000 0.471 210 G N 0.439 109.273 108.800 0.056 0.000 2.421 210 G HA2 -0.031 3.948 3.960 0.032 0.000 0.216 210 G HA3 -0.031 3.948 3.960 0.032 0.000 0.216 210 G C 1.122 176.077 174.900 0.091 0.000 1.171 210 G CA 0.924 46.065 45.100 0.069 0.000 0.775 210 G HN 0.647 nan 8.290 nan 0.000 0.543 211 L N 0.031 121.300 121.223 0.077 0.000 2.217 211 L HA 0.033 4.392 4.340 0.032 0.000 0.211 211 L C 2.693 179.636 176.870 0.122 0.000 1.107 211 L CA 0.984 55.873 54.840 0.080 0.000 0.783 211 L CB -0.274 41.816 42.059 0.052 0.000 0.919 211 L HN 0.348 nan 8.230 nan 0.000 0.442 212 E N 0.592 120.878 120.200 0.143 0.000 2.106 212 E HA -0.229 4.140 4.350 0.032 0.000 0.192 212 E C 2.247 179.027 176.600 0.300 0.000 0.984 212 E CA 1.111 57.659 56.400 0.246 0.000 0.806 212 E CB 0.067 29.906 29.700 0.231 0.000 0.750 212 E HN 0.457 nan 8.360 nan 0.000 0.458 213 A N 1.315 124.271 122.820 0.226 0.000 1.902 213 A HA -0.212 4.127 4.320 0.032 0.000 0.217 213 A C 2.202 179.935 177.584 0.248 0.000 1.181 213 A CA 1.725 53.934 52.037 0.286 0.000 0.623 213 A CB -0.614 18.553 19.000 0.277 0.000 0.818 213 A HN 0.482 nan 8.150 nan 0.000 0.443 214 M N -0.355 119.339 119.600 0.158 0.000 2.132 214 M HA -0.072 4.427 4.480 0.032 0.000 0.263 214 M C 2.192 178.523 176.300 0.052 0.000 1.065 214 M CA 1.750 57.081 55.300 0.052 0.000 1.122 214 M CB -0.231 32.402 32.600 0.055 0.000 1.365 214 M HN 0.367 nan 8.290 nan 0.000 0.411 215 A N 0.505 123.428 122.820 0.171 0.000 1.933 215 A HA -0.137 4.202 4.320 0.032 0.000 0.218 215 A C 1.994 179.808 177.584 0.383 0.000 1.175 215 A CA 1.461 53.665 52.037 0.279 0.000 0.628 215 A CB -0.916 18.272 19.000 0.314 0.000 0.814 215 A HN 0.584 nan 8.150 nan 0.000 0.444 216 L N 0.029 121.399 121.223 0.245 0.000 2.027 216 L HA -0.104 4.255 4.340 0.032 0.000 0.206 216 L C 2.313 178.976 176.870 -0.346 0.000 1.074 216 L CA 2.572 57.253 54.840 -0.264 0.000 0.745 216 L CB -0.656 41.182 42.059 -0.369 0.000 0.898 216 L HN 0.468 nan 8.230 nan 0.000 0.433 217 K N -1.225 118.857 120.400 -0.530 0.000 2.044 217 K HA -0.237 4.102 4.320 0.032 0.000 0.210 217 K C 2.334 178.645 176.600 -0.480 0.000 1.049 217 K CA 1.871 57.523 56.287 -1.058 0.000 0.927 217 K CB -0.412 31.221 32.500 -1.444 0.000 0.713 217 K HN 0.365 nan 8.250 nan 0.000 0.443 218 S N -0.469 115.101 115.700 -0.217 0.000 2.400 218 S HA -0.117 4.372 4.470 0.032 0.000 0.232 218 S C 1.627 176.294 174.600 0.111 0.000 1.025 218 S CA 1.915 60.116 58.200 0.001 0.000 0.993 218 S CB -0.313 62.946 63.200 0.098 0.000 0.808 218 S HN 0.511 nan 8.310 nan 0.000 0.478 219 T N 1.926 116.535 114.554 0.092 0.000 2.812 219 T HA 0.133 4.502 4.350 0.032 0.000 0.264 219 T C 1.708 176.429 174.700 0.036 0.000 1.042 219 T CA 1.315 63.518 62.100 0.172 0.000 1.140 219 T CB -0.219 68.852 68.868 0.338 0.000 0.870 219 T HN 0.438 nan 8.240 nan 0.000 0.445 220 I N 0.807 121.266 120.570 -0.185 0.000 2.584 220 I HA 0.032 4.221 4.170 0.032 0.000 0.255 220 I C 1.170 177.212 176.117 -0.125 0.000 1.145 220 I CA 0.606 61.763 61.300 -0.239 0.000 1.462 220 I CB -0.151 37.566 38.000 -0.473 0.000 1.102 220 I HN 0.063 nan 8.210 nan 0.000 0.433 221 D N 2.065 122.393 120.400 -0.120 0.000 2.688 221 D HA 0.093 4.752 4.640 0.032 0.000 0.228 221 D C 1.420 177.782 176.300 0.104 0.000 1.116 221 D CA 0.140 54.117 54.000 -0.037 0.000 1.023 221 D CB 0.048 40.775 40.800 -0.122 0.000 1.100 221 D HN 0.211 nan 8.370 nan 0.000 0.487 222 L N 0.604 121.895 121.223 0.113 0.000 2.079 222 L HA -0.170 4.189 4.340 0.032 0.000 0.210 222 L C 2.345 179.435 176.870 0.366 0.000 1.081 222 L CA 1.577 56.554 54.840 0.228 0.000 0.752 222 L CB -0.570 41.470 42.059 -0.032 0.000 0.896 222 L HN 0.352 nan 8.230 nan 0.000 0.433 223 T N -4.785 109.912 114.554 0.238 0.000 3.148 223 T HA -0.037 4.332 4.350 0.032 0.000 0.253 223 T C 1.000 175.744 174.700 0.074 0.000 1.134 223 T CA 0.174 62.382 62.100 0.181 0.000 1.051 223 T CB -0.835 68.141 68.868 0.181 0.000 0.959 223 T HN 0.401 nan 8.240 nan 0.000 0.525 224 C N 3.257 122.603 119.300 0.077 0.000 4.167 224 C HA -0.114 4.365 4.460 0.032 0.000 0.302 224 C C 1.081 176.064 174.990 -0.013 0.000 1.384 224 C CA 0.573 59.587 59.018 -0.006 0.000 2.041 224 C CB -3.006 24.678 27.740 -0.093 0.000 1.303 224 C HN 0.957 nan 8.230 nan 0.000 0.718 225 N N -1.135 117.593 118.700 0.048 0.000 2.197 225 N HA 0.140 4.899 4.740 0.032 0.000 0.228 225 N C 0.060 175.661 175.510 0.153 0.000 1.212 225 N CA 0.503 53.613 53.050 0.099 0.000 0.883 225 N CB 0.038 38.608 38.487 0.139 0.000 1.107 225 N HN 0.558 nan 8.380 nan 0.000 0.519 226 D N -0.673 119.750 120.400 0.038 0.000 3.012 226 D HA -0.229 4.430 4.640 0.032 0.000 0.222 226 D C -1.057 175.167 176.300 -0.128 0.000 1.167 226 D CA 1.056 55.021 54.000 -0.058 0.000 0.854 226 D CB -1.723 39.013 40.800 -0.107 0.000 1.107 226 D HN 0.478 nan 8.370 nan 0.000 0.421 227 Y N -0.920 119.440 120.300 0.101 0.000 2.576 227 Y HA 0.559 5.129 4.550 0.033 0.000 0.346 227 Y C 0.389 176.354 175.900 0.108 0.000 1.018 227 Y CA -1.208 56.972 58.100 0.132 0.000 1.050 227 Y CB 1.400 39.932 38.460 0.121 0.000 1.280 227 Y HN -0.220 nan 8.280 nan 0.000 0.474 228 I N 1.986 122.710 120.570 0.257 0.000 2.389 228 I HA 0.298 4.487 4.170 0.032 0.000 0.288 228 I C -0.022 176.216 176.117 0.202 0.000 0.999 228 I CA -0.884 60.476 61.300 0.100 0.000 1.129 228 I CB 1.116 38.974 38.000 -0.237 0.000 1.288 228 I HN 0.644 nan 8.210 nan 0.000 0.444 229 S N 4.702 120.506 115.700 0.173 0.000 2.672 229 S HA 0.322 4.811 4.470 0.032 0.000 0.276 229 S C 1.147 175.657 174.600 -0.150 0.000 1.207 229 S CA -0.583 57.690 58.200 0.121 0.000 1.002 229 S CB 2.100 65.394 63.200 0.157 0.000 0.998 229 S HN 0.454 nan 8.310 nan 0.000 0.542 230 V N 1.468 121.075 119.914 -0.511 0.000 2.546 230 V HA -0.106 4.033 4.120 0.032 0.000 0.254 230 V C 1.620 177.218 176.094 -0.827 0.000 1.076 230 V CA 2.294 63.906 62.300 -1.147 0.000 1.087 230 V CB -1.109 30.021 31.823 -1.156 0.000 0.674 230 V HN 0.874 nan 8.190 nan 0.000 0.470 231 F N 1.309 120.757 119.950 -0.836 0.000 2.074 231 F HA -0.050 4.496 4.527 0.033 0.000 0.293 231 F C 2.309 177.979 175.800 -0.216 0.000 1.116 231 F CA 2.229 59.855 58.000 -0.624 0.000 1.212 231 F CB -0.485 38.276 39.000 -0.399 0.000 0.998 231 F HN 0.223 nan 8.300 nan 0.000 0.471 232 E N -0.371 119.776 120.200 -0.089 0.000 2.097 232 E HA -0.309 4.060 4.350 0.032 0.000 0.196 232 E C 2.155 178.714 176.600 -0.069 0.000 1.000 232 E CA 1.877 58.207 56.400 -0.117 0.000 0.804 232 E CB -0.595 29.115 29.700 0.017 0.000 0.740 232 E HN 0.542 nan 8.360 nan 0.000 0.454 233 F N 1.653 121.503 119.950 -0.168 0.000 2.216 233 F HA -0.201 4.343 4.527 0.029 0.000 0.300 233 F C 1.943 177.778 175.800 0.058 0.000 1.085 233 F CA 1.596 59.603 58.000 0.012 0.000 1.326 233 F CB 0.067 39.088 39.000 0.035 0.000 1.027 233 F HN -0.072 nan 8.300 nan 0.000 0.497 234 D N 0.478 120.854 120.400 -0.040 0.000 2.117 234 D HA -0.184 4.475 4.640 0.032 0.000 0.198 234 D C 2.177 178.387 176.300 -0.151 0.000 0.982 234 D CA 1.662 55.639 54.000 -0.039 0.000 0.828 234 D CB -0.244 40.647 40.800 0.150 0.000 0.967 234 D HN 0.413 nan 8.370 nan 0.000 0.464 235 I N -0.377 120.040 120.570 -0.255 0.000 2.142 235 I HA -0.207 3.982 4.170 0.032 0.000 0.240 235 I C 2.183 178.203 176.117 -0.163 0.000 1.078 235 I CA 0.819 61.952 61.300 -0.279 0.000 1.343 235 I CB -0.369 37.389 38.000 -0.404 0.000 1.046 235 I HN 0.013 nan 8.210 nan 0.000 0.405 236 F N 1.814 121.648 119.950 -0.194 0.000 2.091 236 F HA -0.346 4.197 4.527 0.026 0.000 0.299 236 F C 2.791 178.604 175.800 0.021 0.000 1.103 236 F CA 2.335 60.317 58.000 -0.029 0.000 1.228 236 F CB -0.407 38.580 39.000 -0.022 0.000 0.984 236 F HN 0.162 nan 8.300 nan 0.000 0.477 237 T N -1.885 112.602 114.554 -0.110 0.000 2.995 237 T HA -0.073 4.296 4.350 0.032 0.000 0.269 237 T C 1.966 176.616 174.700 -0.083 0.000 1.091 237 T CA 0.944 62.978 62.100 -0.109 0.000 1.128 237 T CB -0.467 68.297 68.868 -0.173 0.000 0.891 237 T HN 0.332 nan 8.240 nan 0.000 0.492 238 R N 0.585 121.010 120.500 -0.125 0.000 2.073 238 R HA 0.227 4.586 4.340 0.032 0.000 0.229 238 R C 2.502 178.698 176.300 -0.173 0.000 1.120 238 R CA 1.037 57.066 56.100 -0.118 0.000 0.967 238 R CB -0.554 29.665 30.300 -0.136 0.000 0.862 238 R HN 0.367 nan 8.270 nan 0.000 0.436 239 L N -0.636 120.386 121.223 -0.335 0.000 2.083 239 L HA -0.110 4.249 4.340 0.032 0.000 0.209 239 L C 1.030 177.679 176.870 -0.368 0.000 1.083 239 L CA 1.269 55.776 54.840 -0.554 0.000 0.752 239 L CB -0.048 41.349 42.059 -1.104 0.000 0.899 239 L HN 0.123 nan 8.230 nan 0.000 0.433 240 F N -0.679 119.214 119.950 -0.094 0.000 2.735 240 F HA 0.164 4.714 4.527 0.038 0.000 0.304 240 F C 0.993 176.752 175.800 -0.068 0.000 1.119 240 F CA -0.999 56.961 58.000 -0.066 0.000 1.280 240 F CB -0.227 38.598 39.000 -0.291 0.000 0.994 240 F HN 0.074 nan 8.300 nan 0.000 0.520 241 Q N 2.286 122.139 119.800 0.088 0.000 2.414 241 Q HA 0.127 4.486 4.340 0.032 0.000 0.288 241 Q C -2.506 173.581 176.000 0.144 0.000 1.086 241 Q CA -1.419 54.455 55.803 0.118 0.000 0.943 241 Q CB -0.215 28.583 28.738 0.100 0.000 1.282 241 Q HN 0.059 nan 8.270 nan 0.000 0.438 242 P HA -0.090 nan 4.420 nan 0.000 0.277 242 P C -0.114 177.288 177.300 0.171 0.000 1.240 242 P CA -0.532 62.667 63.100 0.164 0.000 0.798 242 P CB 0.493 32.284 31.700 0.151 0.000 0.979 243 W N 3.255 124.598 121.300 0.072 0.000 2.325 243 W HA -0.168 4.520 4.660 0.046 0.000 0.299 243 W C 1.636 178.237 176.519 0.137 0.000 1.215 243 W CA 2.271 59.676 57.345 0.099 0.000 1.244 243 W CB -0.845 28.719 29.460 0.174 0.000 1.140 243 W HN 0.523 nan 8.180 nan 0.000 0.523 244 G N -0.049 108.862 108.800 0.185 0.000 2.422 244 G HA2 -0.258 3.721 3.960 0.032 0.000 0.218 244 G HA3 -0.258 3.721 3.960 0.032 0.000 0.218 244 G C 1.144 176.075 174.900 0.051 0.000 1.146 244 G CA 1.374 46.572 45.100 0.163 0.000 0.769 244 G HN 0.320 nan 8.290 nan 0.000 0.547 245 S N -0.722 114.941 115.700 -0.062 0.000 2.711 245 S HA 0.325 4.814 4.470 0.032 0.000 0.247 245 S C 1.445 175.924 174.600 -0.201 0.000 1.079 245 S CA -0.398 57.742 58.200 -0.100 0.000 1.050 245 S CB 0.365 63.546 63.200 -0.032 0.000 0.885 245 S HN 0.259 nan 8.310 nan 0.000 0.498 246 I N 1.328 121.612 120.570 -0.477 0.000 2.163 246 I HA -0.151 4.038 4.170 0.032 0.000 0.243 246 I C 1.904 177.885 176.117 -0.227 0.000 1.085 246 I CA 1.601 62.667 61.300 -0.390 0.000 1.347 246 I CB -0.004 37.627 38.000 -0.614 0.000 1.044 246 I HN 0.404 nan 8.210 nan 0.000 0.408 247 L N 0.237 121.281 121.223 -0.298 0.000 2.201 247 L HA -0.156 4.203 4.340 0.032 0.000 0.212 247 L C 2.668 179.637 176.870 0.165 0.000 1.105 247 L CA 1.112 55.964 54.840 0.020 0.000 0.775 247 L CB -0.620 41.443 42.059 0.006 0.000 0.913 247 L HN 0.316 nan 8.230 nan 0.000 0.440 248 R N 0.323 120.871 120.500 0.079 0.000 2.090 248 R HA -0.104 4.255 4.340 0.032 0.000 0.228 248 R C 2.027 178.481 176.300 0.256 0.000 1.110 248 R CA 1.134 57.340 56.100 0.177 0.000 0.973 248 R CB 0.013 30.408 30.300 0.157 0.000 0.869 248 R HN 0.332 nan 8.270 nan 0.000 0.440 249 N N 0.251 119.055 118.700 0.174 0.000 2.084 249 N HA -0.215 4.544 4.740 0.032 0.000 0.190 249 N C 1.278 176.979 175.510 0.317 0.000 1.030 249 N CA 1.484 54.674 53.050 0.233 0.000 0.849 249 N CB -0.606 38.012 38.487 0.218 0.000 1.012 249 N HN 0.400 nan 8.380 nan 0.000 0.423 250 W N 2.652 123.929 121.300 -0.037 0.000 2.363 250 W HA 0.010 4.679 4.660 0.015 0.000 0.296 250 W C 1.964 178.382 176.519 -0.168 0.000 1.212 250 W CA 0.996 58.128 57.345 -0.355 0.000 1.260 250 W CB -0.605 28.412 29.460 -0.739 0.000 1.131 250 W HN 0.046 nan 8.180 nan 0.000 0.530 251 N N -0.483 118.096 118.700 -0.202 0.000 2.104 251 N HA -0.216 4.543 4.740 0.032 0.000 0.190 251 N C 1.596 176.819 175.510 -0.479 0.000 1.024 251 N CA 1.779 54.509 53.050 -0.533 0.000 0.853 251 N CB -0.595 37.632 38.487 -0.432 0.000 1.008 251 N HN 0.222 nan 8.380 nan 0.000 0.424 252 F N 0.345 120.244 119.950 -0.086 0.000 2.619 252 F HA 0.193 4.735 4.527 0.026 0.000 0.293 252 F C 1.934 177.796 175.800 0.103 0.000 1.119 252 F CA 0.138 58.137 58.000 -0.001 0.000 1.445 252 F CB 0.253 39.255 39.000 0.003 0.000 1.119 252 F HN -0.034 nan 8.300 nan 0.000 0.573 253 L N -1.483 119.878 121.223 0.230 0.000 2.513 253 L HA 0.227 4.586 4.340 0.032 0.000 0.222 253 L C 1.820 178.786 176.870 0.159 0.000 1.096 253 L CA 0.692 55.647 54.840 0.192 0.000 0.857 253 L CB -0.085 42.071 42.059 0.162 0.000 1.026 253 L HN 0.128 nan 8.230 nan 0.000 0.469 254 A N -1.243 121.501 122.820 -0.126 0.000 1.865 254 A HA 0.125 4.464 4.320 0.032 0.000 0.204 254 A C 1.793 179.089 177.584 -0.479 0.000 1.791 254 A CA 0.215 51.918 52.037 -0.557 0.000 1.067 254 A CB -0.229 18.219 19.000 -0.921 0.000 1.069 254 A HN -0.090 nan 8.150 nan 0.000 0.556 255 V N 1.659 121.140 119.914 -0.722 0.000 2.407 255 V HA -0.162 3.977 4.120 0.032 0.000 0.248 255 V C 2.489 178.401 176.094 -0.303 0.000 1.055 255 V CA 2.502 64.432 62.300 -0.617 0.000 1.049 255 V CB -0.977 30.306 31.823 -0.900 0.000 0.662 255 V HN 0.804 nan 8.190 nan 0.000 0.455 256 T N -4.126 110.280 114.554 -0.246 0.000 3.044 256 T HA 0.118 4.487 4.350 0.032 0.000 0.260 256 T C 0.596 175.293 174.700 -0.005 0.000 1.019 256 T CA -0.198 61.825 62.100 -0.129 0.000 0.921 256 T CB -0.192 68.560 68.868 -0.192 0.000 1.053 256 T HN 0.434 nan 8.240 nan 0.000 0.533 257 H N 3.015 122.071 119.070 -0.023 0.000 2.552 257 H HA 0.322 4.896 4.556 0.030 0.000 0.311 257 H C -1.908 173.437 175.328 0.028 0.000 1.071 257 H CA -2.157 53.929 56.048 0.064 0.000 1.307 257 H CB 2.242 32.118 29.762 0.189 0.000 1.416 257 H HN 0.007 nan 8.280 nan 0.000 0.464 258 P HA -0.024 nan 4.420 nan 0.000 0.226 258 P C 1.281 178.582 177.300 0.001 0.000 1.153 258 P CA 0.821 63.951 63.100 0.050 0.000 0.777 258 P CB 0.192 31.878 31.700 -0.024 0.000 0.794 259 G N -1.383 107.485 108.800 0.114 0.000 2.551 259 G HA2 -0.160 3.819 3.960 0.032 0.000 0.216 259 G HA3 -0.160 3.819 3.960 0.032 0.000 0.216 259 G C 0.196 174.508 174.900 -0.980 0.000 1.137 259 G CA -0.100 44.756 45.100 -0.407 0.000 0.798 259 G HN 0.252 nan 8.290 nan 0.000 0.536 260 Y N 2.036 121.750 120.300 -0.977 0.000 2.465 260 Y HA 0.447 5.019 4.550 0.037 0.000 0.331 260 Y C -0.106 175.575 175.900 -0.365 0.000 1.102 260 Y CA -0.702 56.854 58.100 -0.907 0.000 1.358 260 Y CB 0.424 38.723 38.460 -0.269 0.000 1.213 260 Y HN -0.135 nan 8.280 nan 0.000 0.525 261 M N 6.953 125.985 119.600 -0.947 0.000 2.125 261 M HA 0.445 4.944 4.480 0.032 0.000 0.321 261 M C -0.480 175.371 176.300 -0.748 0.000 0.983 261 M CA -0.737 54.179 55.300 -0.640 0.000 0.934 261 M CB 1.139 33.544 32.600 -0.325 0.000 1.542 261 M HN 0.792 nan 8.290 nan 0.000 0.424 262 A N 2.987 125.490 122.820 -0.528 0.000 2.331 262 A HA 0.703 5.042 4.320 0.032 0.000 0.283 262 A C -0.224 177.391 177.584 0.050 0.000 1.142 262 A CA -0.204 51.700 52.037 -0.222 0.000 0.812 262 A CB -0.130 18.927 19.000 0.095 0.000 1.074 262 A HN 0.814 nan 8.150 nan 0.000 0.497 263 F N -0.259 119.697 119.950 0.010 0.000 2.983 263 F HA -0.176 4.370 4.527 0.031 0.000 0.288 263 F C 0.019 175.829 175.800 0.017 0.000 0.980 263 F CA 0.626 58.656 58.000 0.049 0.000 0.965 263 F CB -1.620 37.409 39.000 0.048 0.000 0.967 263 F HN 0.494 nan 8.300 nan 0.000 0.800 264 L N -0.183 121.108 121.223 0.112 0.000 2.333 264 L HA 0.641 5.000 4.340 0.032 0.000 0.269 264 L C 0.748 177.673 176.870 0.092 0.000 1.010 264 L CA -0.591 54.295 54.840 0.077 0.000 0.818 264 L CB 2.209 44.272 42.059 0.007 0.000 1.306 264 L HN 0.271 nan 8.230 nan 0.000 0.430 265 T N -2.349 112.262 114.554 0.096 0.000 2.912 265 T HA 0.152 4.521 4.350 0.032 0.000 0.280 265 T C 0.972 175.748 174.700 0.126 0.000 0.989 265 T CA -0.299 61.878 62.100 0.128 0.000 0.995 265 T CB 0.942 69.891 68.868 0.135 0.000 1.077 265 T HN 0.503 nan 8.240 nan 0.000 0.531 266 Y N 1.194 121.526 120.300 0.052 0.000 2.069 266 Y HA -0.257 4.312 4.550 0.032 0.000 0.278 266 Y C 2.113 178.032 175.900 0.032 0.000 1.175 266 Y CA 2.618 60.745 58.100 0.045 0.000 1.134 266 Y CB -0.545 37.941 38.460 0.043 0.000 0.965 266 Y HN 0.726 nan 8.280 nan 0.000 0.498 267 D N -0.175 120.398 120.400 0.288 0.000 2.117 267 D HA -0.160 4.499 4.640 0.032 0.000 0.197 267 D C 2.021 178.354 176.300 0.054 0.000 0.987 267 D CA 1.685 55.789 54.000 0.173 0.000 0.829 267 D CB -0.316 40.568 40.800 0.139 0.000 0.961 267 D HN 0.592 nan 8.370 nan 0.000 0.460 268 E N 0.363 120.590 120.200 0.046 0.000 2.077 268 E HA -0.106 4.263 4.350 0.032 0.000 0.193 268 E C 2.319 178.904 176.600 -0.026 0.000 0.989 268 E CA 0.470 56.877 56.400 0.011 0.000 0.800 268 E CB 0.108 29.822 29.700 0.023 0.000 0.746 268 E HN 0.052 nan 8.360 nan 0.000 0.452 269 V N 1.666 121.549 119.914 -0.050 0.000 2.287 269 V HA -0.297 3.842 4.120 0.032 0.000 0.248 269 V C 2.391 178.426 176.094 -0.099 0.000 1.053 269 V CA 1.894 64.145 62.300 -0.082 0.000 1.027 269 V CB -0.404 31.347 31.823 -0.121 0.000 0.646 269 V HN 0.211 nan 8.190 nan 0.000 0.447 270 K N -0.034 120.280 120.400 -0.143 0.000 2.026 270 K HA -0.180 4.159 4.320 0.032 0.000 0.208 270 K C 2.222 178.779 176.600 -0.072 0.000 1.048 270 K CA 1.598 57.812 56.287 -0.121 0.000 0.929 270 K CB -0.355 32.077 32.500 -0.114 0.000 0.713 270 K HN 0.426 nan 8.250 nan 0.000 0.439 271 A N 1.391 124.179 122.820 -0.054 0.000 1.933 271 A HA -0.188 4.151 4.320 0.032 0.000 0.218 271 A C 2.142 179.665 177.584 -0.101 0.000 1.175 271 A CA 1.547 53.548 52.037 -0.059 0.000 0.628 271 A CB -0.521 18.458 19.000 -0.036 0.000 0.814 271 A HN 0.359 nan 8.150 nan 0.000 0.444 272 R N -0.523 119.916 120.500 -0.101 0.000 2.075 272 R HA 0.027 4.386 4.340 0.032 0.000 0.232 272 R C 1.736 177.870 176.300 -0.277 0.000 1.126 272 R CA 1.287 57.295 56.100 -0.153 0.000 0.963 272 R CB -0.306 29.952 30.300 -0.070 0.000 0.858 272 R HN 0.523 nan 8.270 nan 0.000 0.435 273 L N 0.819 121.966 121.223 -0.126 0.000 2.478 273 L HA -0.072 4.287 4.340 0.032 0.000 0.223 273 L C 2.312 179.119 176.870 -0.105 0.000 1.140 273 L CA 0.344 55.161 54.840 -0.038 0.000 0.842 273 L CB -0.207 41.905 42.059 0.089 0.000 0.953 273 L HN 0.228 nan 8.230 nan 0.000 0.452 274 Q N 0.617 120.329 119.800 -0.146 0.000 2.170 274 Q HA -0.194 4.165 4.340 0.032 0.000 0.203 274 Q C 2.024 177.926 176.000 -0.163 0.000 0.976 274 Q CA 1.335 57.071 55.803 -0.112 0.000 0.858 274 Q CB -0.033 28.648 28.738 -0.095 0.000 0.907 274 Q HN 0.498 nan 8.270 nan 0.000 0.433 275 K N -0.305 119.889 120.400 -0.344 0.000 2.283 275 K HA -0.131 4.208 4.320 0.032 0.000 0.202 275 K C 0.743 177.188 176.600 -0.259 0.000 1.048 275 K CA 0.938 56.995 56.287 -0.384 0.000 0.948 275 K CB 0.064 32.195 32.500 -0.616 0.000 0.742 275 K HN 0.213 nan 8.250 nan 0.000 0.458 276 Y N -0.363 119.949 120.300 0.019 0.000 2.607 276 Y HA 0.132 4.701 4.550 0.032 0.000 0.266 276 Y C 1.590 177.517 175.900 0.044 0.000 1.178 276 Y CA -0.680 57.438 58.100 0.030 0.000 1.226 276 Y CB -0.322 38.168 38.460 0.049 0.000 1.144 276 Y HN 0.003 nan 8.280 nan 0.000 0.528 277 S N -1.284 114.484 115.700 0.114 0.000 2.507 277 S HA -0.135 4.354 4.470 0.032 0.000 0.235 277 S C 1.609 176.263 174.600 0.090 0.000 0.988 277 S CA 1.179 59.435 58.200 0.093 0.000 0.944 277 S CB -0.860 62.365 63.200 0.041 0.000 0.762 277 S HN 0.505 nan 8.310 nan 0.000 0.526 278 T N -2.638 111.968 114.554 0.087 0.000 3.129 278 T HA 0.414 4.783 4.350 0.032 0.000 0.251 278 T C 0.527 175.273 174.700 0.078 0.000 1.117 278 T CA 0.453 62.595 62.100 0.070 0.000 1.034 278 T CB -0.261 68.637 68.868 0.049 0.000 0.968 278 T HN 0.582 nan 8.240 nan 0.000 0.526 279 K N 1.774 122.244 120.400 0.117 0.000 2.679 279 K HA 0.661 5.000 4.320 0.032 0.000 0.188 279 K C -3.223 173.511 176.600 0.223 0.000 1.055 279 K CA -2.132 54.220 56.287 0.109 0.000 1.006 279 K CB 0.070 32.575 32.500 0.007 0.000 1.317 279 K HN 0.214 nan 8.250 nan 0.000 0.584 280 P HA 0.119 nan 4.420 nan 0.000 0.267 280 P C 1.219 178.733 177.300 0.358 0.000 1.195 280 P CA 2.130 65.385 63.100 0.258 0.000 0.773 280 P CB 0.968 32.782 31.700 0.190 0.000 0.837 281 G N 0.538 109.549 108.800 0.351 0.000 2.199 281 G HA2 -0.240 3.739 3.960 0.032 0.000 0.254 281 G HA3 -0.240 3.739 3.960 0.032 0.000 0.254 281 G C 0.289 175.454 174.900 0.441 0.000 0.982 281 G CA 0.079 45.351 45.100 0.288 0.000 0.632 281 G HN 0.591 nan 8.290 nan 0.000 0.529 282 S N 0.516 116.518 115.700 0.504 0.000 2.549 282 S HA 0.617 5.106 4.470 0.032 0.000 0.279 282 S C -0.255 174.647 174.600 0.503 0.000 1.321 282 S CA 0.580 59.042 58.200 0.436 0.000 1.054 282 S CB 0.663 64.049 63.200 0.311 0.000 0.899 282 S HN 1.314 nan 8.310 nan 0.000 0.497 283 Y N 0.728 121.172 120.300 0.241 0.000 2.638 283 Y HA 0.809 5.378 4.550 0.031 0.000 0.335 283 Y C -1.149 174.840 175.900 0.149 0.000 1.155 283 Y CA -1.659 56.582 58.100 0.235 0.000 1.046 283 Y CB 0.846 39.454 38.460 0.247 0.000 1.303 283 Y HN 0.630 nan 8.280 nan 0.000 0.460 284 I N 0.163 120.790 120.570 0.095 0.000 3.093 284 I HA 0.895 5.084 4.170 0.032 0.000 0.308 284 I C -1.913 174.268 176.117 0.106 0.000 1.303 284 I CA -1.345 59.884 61.300 -0.117 0.000 0.975 284 I CB 2.837 40.748 38.000 -0.148 0.000 1.286 284 I HN 0.782 nan 8.210 nan 0.000 0.459 285 F N 1.132 121.065 119.950 -0.028 0.000 2.626 285 F HA 0.939 5.483 4.527 0.029 0.000 0.311 285 F C -0.687 175.170 175.800 0.095 0.000 1.088 285 F CA -0.792 57.219 58.000 0.018 0.000 0.949 285 F CB 1.624 40.572 39.000 -0.088 0.000 1.322 285 F HN 0.886 nan 8.300 nan 0.000 0.461 286 R N 0.587 121.364 120.500 0.463 0.000 2.752 286 R HA 0.621 4.980 4.340 0.032 0.000 0.277 286 R C -2.142 174.374 176.300 0.361 0.000 1.024 286 R CA -1.252 55.063 56.100 0.359 0.000 0.866 286 R CB 0.784 31.115 30.300 0.051 0.000 1.278 286 R HN 0.829 nan 8.270 nan 0.000 0.473 287 L N 1.374 122.623 121.223 0.045 0.000 2.462 287 L HA 0.278 4.637 4.340 0.032 0.000 0.272 287 L C -0.002 176.852 176.870 -0.026 0.000 1.166 287 L CA 0.642 55.373 54.840 -0.181 0.000 0.880 287 L CB 1.167 43.053 42.059 -0.289 0.000 1.142 287 L HN 0.727 nan 8.230 nan 0.000 0.473 288 S N 4.357 120.039 115.700 -0.031 0.000 2.537 288 S HA -0.025 4.464 4.470 0.032 0.000 0.286 288 S C 1.341 175.981 174.600 0.067 0.000 1.299 288 S CA 0.116 58.343 58.200 0.045 0.000 1.067 288 S CB 0.183 63.396 63.200 0.023 0.000 0.864 288 S HN 0.983 nan 8.310 nan 0.000 0.494 289 C N 4.428 123.808 119.300 0.134 0.000 2.486 289 C HA 0.045 4.524 4.460 0.032 0.000 0.279 289 C C 2.643 177.729 174.990 0.161 0.000 1.302 289 C CA 1.269 60.400 59.018 0.188 0.000 1.720 289 C CB -1.707 26.139 27.740 0.175 0.000 2.030 289 C HN 1.022 nan 8.230 nan 0.000 0.490 290 T N -2.504 112.123 114.554 0.122 0.000 3.107 290 T HA 0.259 4.628 4.350 0.032 0.000 0.249 290 T C 0.788 175.545 174.700 0.095 0.000 1.096 290 T CA 0.077 62.242 62.100 0.107 0.000 1.012 290 T CB -0.393 68.524 68.868 0.083 0.000 0.977 290 T HN 0.674 nan 8.240 nan 0.000 0.527 291 R N 0.890 121.435 120.500 0.076 0.000 2.638 291 R HA 0.402 4.761 4.340 0.032 0.000 0.261 291 R C -0.850 175.444 176.300 -0.011 0.000 1.515 291 R CA -0.415 55.712 56.100 0.046 0.000 1.623 291 R CB 0.479 30.805 30.300 0.043 0.000 1.347 291 R HN 0.289 nan 8.270 nan 0.000 0.705 292 L N 0.425 121.653 121.223 0.008 0.000 2.514 292 L HA 0.069 4.428 4.340 0.032 0.000 0.280 292 L C 1.413 178.190 176.870 -0.156 0.000 1.223 292 L CA 1.347 56.141 54.840 -0.076 0.000 0.864 292 L CB 0.498 42.548 42.059 -0.015 0.000 1.118 292 L HN 0.867 nan 8.230 nan 0.000 0.494 293 G N 1.763 110.403 108.800 -0.265 0.000 2.195 293 G HA2 -0.203 3.776 3.960 0.032 0.000 0.246 293 G HA3 -0.203 3.776 3.960 0.032 0.000 0.246 293 G C 0.090 174.790 174.900 -0.333 0.000 0.984 293 G CA -0.221 44.704 45.100 -0.292 0.000 0.633 293 G HN 0.583 nan 8.290 nan 0.000 0.525 294 Q N -1.328 118.282 119.800 -0.318 0.000 2.433 294 Q HA 0.608 4.967 4.340 0.032 0.000 0.279 294 Q C -0.807 175.016 176.000 -0.295 0.000 1.105 294 Q CA -1.045 54.582 55.803 -0.294 0.000 0.815 294 Q CB 1.550 30.156 28.738 -0.220 0.000 1.403 294 Q HN 0.300 nan 8.270 nan 0.000 0.435 295 W N 0.364 121.575 121.300 -0.148 0.000 2.375 295 W HA 0.610 5.287 4.660 0.029 0.000 0.336 295 W C -0.216 176.271 176.519 -0.054 0.000 1.160 295 W CA -0.520 56.772 57.345 -0.089 0.000 1.266 295 W CB 1.082 30.470 29.460 -0.120 0.000 1.195 295 W HN 0.576 nan 8.180 nan 0.000 0.599 296 A N 3.497 126.491 122.820 0.290 0.000 2.291 296 A HA 0.687 5.026 4.320 0.032 0.000 0.311 296 A C -0.976 176.730 177.584 0.203 0.000 1.224 296 A CA -0.720 51.435 52.037 0.197 0.000 0.821 296 A CB 0.142 19.245 19.000 0.171 0.000 1.172 296 A HN 0.611 nan 8.150 nan 0.000 0.494 297 I N 2.735 123.388 120.570 0.138 0.000 2.331 297 I HA 0.438 4.627 4.170 0.032 0.000 0.292 297 I C 0.906 177.139 176.117 0.193 0.000 0.998 297 I CA -0.290 61.073 61.300 0.106 0.000 1.267 297 I CB 1.759 39.658 38.000 -0.168 0.000 1.386 297 I HN 0.678 nan 8.210 nan 0.000 0.476 298 G N 6.108 115.028 108.800 0.200 0.000 2.343 298 G HA2 0.590 4.569 3.960 0.032 0.000 0.319 298 G HA3 0.590 4.569 3.960 0.032 0.000 0.319 298 G C -1.280 173.842 174.900 0.370 0.000 1.126 298 G CA -0.223 44.989 45.100 0.187 0.000 0.889 298 G HN 0.608 nan 8.290 nan 0.000 0.457 299 Y N -0.240 120.173 120.300 0.187 0.000 2.571 299 Y HA 0.661 5.230 4.550 0.032 0.000 0.341 299 Y C -0.904 175.130 175.900 0.223 0.000 1.076 299 Y CA -1.919 56.355 58.100 0.290 0.000 1.029 299 Y CB 1.072 39.802 38.460 0.451 0.000 1.308 299 Y HN 0.372 nan 8.280 nan 0.000 0.461 300 V N 3.289 123.360 119.914 0.262 0.000 2.408 300 V HA 0.350 4.489 4.120 0.032 0.000 0.267 300 V C 0.584 176.809 176.094 0.219 0.000 1.047 300 V CA -0.034 62.361 62.300 0.159 0.000 0.937 300 V CB 0.517 32.473 31.823 0.222 0.000 0.999 300 V HN 1.014 nan 8.190 nan 0.000 0.472 301 T N 2.316 116.928 114.554 0.097 0.000 2.788 301 T HA 0.327 4.696 4.350 0.032 0.000 0.287 301 T C 1.597 176.402 174.700 0.175 0.000 1.007 301 T CA 0.093 62.309 62.100 0.193 0.000 1.005 301 T CB 1.386 70.314 68.868 0.100 0.000 1.012 301 T HN 0.719 nan 8.240 nan 0.000 0.530 302 G N 0.907 109.818 108.800 0.185 0.000 2.475 302 G HA2 -0.222 3.757 3.960 0.032 0.000 0.220 302 G HA3 -0.222 3.757 3.960 0.032 0.000 0.220 302 G C 0.980 175.936 174.900 0.094 0.000 1.125 302 G CA 1.006 46.182 45.100 0.127 0.000 0.755 302 G HN 0.954 nan 8.290 nan 0.000 0.565 303 D N -1.056 119.396 120.400 0.085 0.000 2.325 303 D HA 0.277 4.936 4.640 0.032 0.000 0.225 303 D C 1.594 177.925 176.300 0.051 0.000 1.096 303 D CA 0.409 54.445 54.000 0.060 0.000 0.844 303 D CB -0.460 40.371 40.800 0.051 0.000 0.925 303 D HN 0.492 nan 8.370 nan 0.000 0.513 304 G N -0.125 108.711 108.800 0.060 0.000 2.157 304 G HA2 -0.277 3.702 3.960 0.032 0.000 0.248 304 G HA3 -0.277 3.702 3.960 0.032 0.000 0.248 304 G C 0.011 174.927 174.900 0.027 0.000 0.979 304 G CA -0.253 44.877 45.100 0.049 0.000 0.650 304 G HN 0.394 nan 8.290 nan 0.000 0.529 305 N N 0.343 119.050 118.700 0.012 0.000 2.503 305 N HA 0.425 5.184 4.740 0.032 0.000 0.267 305 N C 0.260 175.728 175.510 -0.070 0.000 1.214 305 N CA 0.032 53.069 53.050 -0.022 0.000 0.959 305 N CB 0.686 39.156 38.487 -0.029 0.000 1.142 305 N HN 0.085 nan 8.380 nan 0.000 0.455 306 I N 3.286 123.805 120.570 -0.085 0.000 2.330 306 I HA 0.314 4.503 4.170 0.032 0.000 0.286 306 I C 0.157 176.166 176.117 -0.181 0.000 1.025 306 I CA -0.235 60.987 61.300 -0.131 0.000 1.197 306 I CB 0.091 38.042 38.000 -0.082 0.000 1.358 306 I HN 0.199 nan 8.210 nan 0.000 0.467 307 L N 5.956 126.965 121.223 -0.356 0.000 2.334 307 L HA 0.539 4.898 4.340 0.032 0.000 0.272 307 L C -0.020 176.742 176.870 -0.180 0.000 1.020 307 L CA -0.728 53.939 54.840 -0.288 0.000 0.812 307 L CB 1.788 43.608 42.059 -0.399 0.000 1.264 307 L HN 0.483 nan 8.230 nan 0.000 0.439 308 Q N 0.905 120.707 119.800 0.003 0.000 2.356 308 Q HA 0.552 4.911 4.340 0.032 0.000 0.270 308 Q C -1.016 175.103 176.000 0.198 0.000 1.058 308 Q CA -0.515 55.346 55.803 0.097 0.000 0.802 308 Q CB 3.067 31.780 28.738 -0.042 0.000 1.303 308 Q HN 0.543 nan 8.270 nan 0.000 0.444 309 T N 1.691 116.376 114.554 0.218 0.000 2.903 309 T HA 0.649 5.018 4.350 0.032 0.000 0.299 309 T C -1.402 173.379 174.700 0.135 0.000 1.093 309 T CA -0.469 61.744 62.100 0.187 0.000 1.002 309 T CB 0.901 69.894 68.868 0.208 0.000 1.127 309 T HN 0.458 nan 8.240 nan 0.000 0.488 310 I N 4.954 125.594 120.570 0.115 0.000 2.382 310 I HA 0.350 4.539 4.170 0.032 0.000 0.285 310 I C -2.195 173.931 176.117 0.016 0.000 1.007 310 I CA -2.345 58.987 61.300 0.053 0.000 1.142 310 I CB 2.029 40.042 38.000 0.023 0.000 1.289 310 I HN 0.454 nan 8.210 nan 0.000 0.453 311 P HA 0.136 nan 4.420 nan 0.000 0.268 311 P C -0.498 176.727 177.300 -0.126 0.000 1.205 311 P CA 0.292 63.369 63.100 -0.039 0.000 0.771 311 P CB 0.899 32.558 31.700 -0.067 0.000 0.858 312 H N 0.206 119.271 119.070 -0.009 0.000 2.247 312 H HA 0.139 4.714 4.556 0.032 0.000 0.267 312 H C 1.551 176.868 175.328 -0.018 0.000 0.952 312 H CA 0.507 56.551 56.048 -0.007 0.000 1.250 312 H CB 0.131 29.891 29.762 -0.004 0.000 1.441 312 H HN 0.280 nan 8.280 nan 0.000 0.553 313 N N 1.052 119.814 118.700 0.104 0.000 2.132 313 N HA -0.045 4.714 4.740 0.032 0.000 0.187 313 N C -0.083 175.414 175.510 -0.023 0.000 1.038 313 N CA 0.679 53.748 53.050 0.031 0.000 0.846 313 N CB -0.030 38.466 38.487 0.015 0.000 1.012 313 N HN 0.162 nan 8.380 nan 0.000 0.429 314 K N 2.683 123.050 120.400 -0.055 0.000 2.504 314 K HA -0.008 4.331 4.320 0.032 0.000 0.278 314 K C -2.120 174.382 176.600 -0.163 0.000 1.025 314 K CA -0.640 55.566 56.287 -0.136 0.000 1.093 314 K CB 0.145 32.555 32.500 -0.149 0.000 0.873 314 K HN 0.262 nan 8.250 nan 0.000 0.483 315 P HA -0.060 nan 4.420 nan 0.000 0.272 315 P C 0.642 177.739 177.300 -0.338 0.000 1.240 315 P CA -0.407 62.561 63.100 -0.221 0.000 0.791 315 P CB 0.649 32.227 31.700 -0.204 0.000 0.978 316 L N 2.287 123.340 121.223 -0.284 0.000 2.043 316 L HA -0.196 4.163 4.340 0.032 0.000 0.212 316 L C 2.451 179.058 176.870 -0.439 0.000 1.075 316 L CA 1.988 56.535 54.840 -0.487 0.000 0.752 316 L CB -1.628 39.892 42.059 -0.899 0.000 0.891 316 L HN 0.482 nan 8.230 nan 0.000 0.432 317 F N -0.851 118.925 119.950 -0.290 0.000 2.171 317 F HA -0.211 4.338 4.527 0.037 0.000 0.300 317 F C 2.383 178.083 175.800 -0.167 0.000 1.090 317 F CA 1.434 59.300 58.000 -0.223 0.000 1.293 317 F CB -0.929 37.986 39.000 -0.141 0.000 1.013 317 F HN 0.185 nan 8.300 nan 0.000 0.486 318 Q N 1.475 120.636 119.800 -1.064 0.000 2.119 318 Q HA 0.007 4.366 4.340 0.032 0.000 0.201 318 Q C 2.289 178.099 176.000 -0.317 0.000 0.972 318 Q CA 1.876 57.278 55.803 -0.669 0.000 0.847 318 Q CB -0.675 27.615 28.738 -0.748 0.000 0.903 318 Q HN 0.525 nan 8.270 nan 0.000 0.433 319 A N 0.162 122.792 122.820 -0.316 0.000 1.883 319 A HA -0.163 4.176 4.320 0.032 0.000 0.217 319 A C 2.063 179.598 177.584 -0.081 0.000 1.186 319 A CA 1.587 53.519 52.037 -0.176 0.000 0.624 319 A CB -0.826 18.052 19.000 -0.202 0.000 0.822 319 A HN 0.449 nan 8.150 nan 0.000 0.444 320 L N -0.828 120.286 121.223 -0.182 0.000 2.093 320 L HA -0.127 4.232 4.340 0.032 0.000 0.208 320 L C 2.435 179.281 176.870 -0.039 0.000 1.085 320 L CA 0.953 55.719 54.840 -0.123 0.000 0.755 320 L CB -0.494 41.421 42.059 -0.240 0.000 0.904 320 L HN 0.361 nan 8.230 nan 0.000 0.435 321 I N -0.209 120.338 120.570 -0.037 0.000 2.202 321 I HA -0.268 3.921 4.170 0.032 0.000 0.242 321 I C 2.133 178.215 176.117 -0.059 0.000 1.091 321 I CA 1.196 62.484 61.300 -0.020 0.000 1.368 321 I CB -0.330 37.689 38.000 0.032 0.000 1.058 321 I HN 0.222 nan 8.210 nan 0.000 0.410 322 D N 1.000 121.353 120.400 -0.078 0.000 2.084 322 D HA -0.148 4.511 4.640 0.032 0.000 0.194 322 D C 2.218 178.435 176.300 -0.138 0.000 0.990 322 D CA 1.718 55.660 54.000 -0.096 0.000 0.826 322 D CB -0.772 39.968 40.800 -0.100 0.000 0.971 322 D HN 0.364 nan 8.370 nan 0.000 0.453 323 G N 0.036 108.722 108.800 -0.190 0.000 2.469 323 G HA2 -0.295 3.684 3.960 0.032 0.000 0.219 323 G HA3 -0.295 3.684 3.960 0.032 0.000 0.219 323 G C 1.727 176.407 174.900 -0.367 0.000 1.150 323 G CA 1.389 46.188 45.100 -0.501 0.000 0.763 323 G HN 0.358 nan 8.290 nan 0.000 0.561 324 S N 0.117 115.696 115.700 -0.202 0.000 2.368 324 S HA -0.072 4.417 4.470 0.032 0.000 0.225 324 S C 2.430 176.914 174.600 -0.193 0.000 1.030 324 S CA 1.233 59.322 58.200 -0.185 0.000 0.999 324 S CB -0.208 62.926 63.200 -0.110 0.000 0.844 324 S HN 0.450 nan 8.310 nan 0.000 0.459 325 R N 0.273 120.678 120.500 -0.158 0.000 2.235 325 R HA 0.115 4.474 4.340 0.032 0.000 0.213 325 R C 1.322 177.515 176.300 -0.179 0.000 1.059 325 R CA 1.065 57.082 56.100 -0.138 0.000 0.997 325 R CB -0.009 30.234 30.300 -0.096 0.000 0.884 325 R HN 0.521 nan 8.270 nan 0.000 0.462 326 E N -1.011 119.041 120.200 -0.246 0.000 2.538 326 E HA 0.146 4.515 4.350 0.032 0.000 0.207 326 E C 0.483 176.692 176.600 -0.652 0.000 1.002 326 E CA 0.209 56.404 56.400 -0.341 0.000 0.952 326 E CB 1.380 30.961 29.700 -0.197 0.000 1.031 326 E HN 0.406 nan 8.360 nan 0.000 0.476 327 G N 0.694 109.181 108.800 -0.522 0.000 2.176 327 G HA2 -0.320 3.659 3.960 0.032 0.000 0.253 327 G HA3 -0.320 3.659 3.960 0.032 0.000 0.253 327 G C 0.593 175.153 174.900 -0.566 0.000 0.979 327 G CA 0.271 45.065 45.100 -0.511 0.000 0.641 327 G HN 0.349 nan 8.290 nan 0.000 0.530 328 F N -0.742 118.979 119.950 -0.381 0.000 2.270 328 F HA 0.319 4.864 4.527 0.031 0.000 0.295 328 F C 1.074 176.664 175.800 -0.350 0.000 1.087 328 F CA 0.437 58.159 58.000 -0.463 0.000 1.365 328 F CB 0.183 38.603 39.000 -0.967 0.000 1.056 328 F HN 0.185 nan 8.300 nan 0.000 0.506 329 Y N 0.755 120.918 120.300 -0.229 0.000 2.919 329 Y HA 0.400 4.969 4.550 0.032 0.000 0.341 329 Y C 0.383 176.042 175.900 -0.402 0.000 1.045 329 Y CA -1.297 56.464 58.100 -0.565 0.000 1.218 329 Y CB -0.203 37.600 38.460 -1.095 0.000 1.137 329 Y HN -0.019 nan 8.280 nan 0.000 0.577 330 L N 0.330 121.490 121.223 -0.105 0.000 2.500 330 L HA 0.212 4.571 4.340 0.032 0.000 0.219 330 L C -0.579 176.067 176.870 -0.374 0.000 1.057 330 L CA 0.358 54.934 54.840 -0.438 0.000 0.854 330 L CB 0.492 41.910 42.059 -1.068 0.000 1.078 330 L HN 0.272 nan 8.230 nan 0.000 0.480 331 Y N 0.914 121.422 120.300 0.348 0.000 2.646 331 Y HA 0.352 4.921 4.550 0.031 0.000 0.334 331 Y C -2.458 173.407 175.900 -0.059 0.000 1.004 331 Y CA -3.837 54.336 58.100 0.121 0.000 1.301 331 Y CB 0.164 38.645 38.460 0.035 0.000 1.093 331 Y HN -0.141 nan 8.280 nan 0.000 0.530 332 P HA 0.029 nan 4.420 nan 0.000 0.271 332 P C 0.155 177.263 177.300 -0.320 0.000 1.233 332 P CA 0.375 63.161 63.100 -0.524 0.000 0.764 332 P CB 1.094 32.617 31.700 -0.295 0.000 0.825 333 D N 3.631 123.826 120.400 -0.342 0.000 2.837 333 D HA -0.196 4.463 4.640 0.032 0.000 0.230 333 D C 1.126 177.032 176.300 -0.657 0.000 1.152 333 D CA 2.106 55.944 54.000 -0.271 0.000 0.736 333 D CB -1.601 39.114 40.800 -0.141 0.000 1.084 333 D HN 0.776 nan 8.370 nan 0.000 0.429 334 G N -0.985 107.377 108.800 -0.730 0.000 2.179 334 G HA2 -0.372 3.607 3.960 0.032 0.000 0.260 334 G HA3 -0.372 3.607 3.960 0.032 0.000 0.260 334 G C 0.482 175.151 174.900 -0.385 0.000 0.977 334 G CA 0.512 45.075 45.100 -0.894 0.000 0.641 334 G HN 0.622 nan 8.290 nan 0.000 0.533 335 R N 0.232 120.611 120.500 -0.201 0.000 2.532 335 R HA 0.614 4.973 4.340 0.032 0.000 0.272 335 R C 1.344 177.680 176.300 0.061 0.000 1.032 335 R CA -0.005 56.050 56.100 -0.074 0.000 1.089 335 R CB 0.857 31.134 30.300 -0.039 0.000 1.098 335 R HN 0.105 nan 8.270 nan 0.000 0.526 336 S N 0.539 116.282 115.700 0.070 0.000 2.368 336 S HA -0.145 4.344 4.470 0.032 0.000 0.224 336 S C 0.284 175.023 174.600 0.232 0.000 1.029 336 S CA 1.014 59.311 58.200 0.162 0.000 0.988 336 S CB -0.157 63.100 63.200 0.095 0.000 0.838 336 S HN 0.511 nan 8.310 nan 0.000 0.462 337 Y N 3.549 123.887 120.300 0.062 0.000 2.393 337 Y HA 0.463 5.030 4.550 0.029 0.000 0.338 337 Y C -0.347 175.575 175.900 0.038 0.000 1.029 337 Y CA -1.413 56.711 58.100 0.040 0.000 1.239 337 Y CB -0.073 38.389 38.460 0.005 0.000 1.170 337 Y HN -0.058 nan 8.280 nan 0.000 0.515 338 N N 8.189 126.627 118.700 -0.436 0.000 2.446 338 N HA 0.432 5.191 4.740 0.032 0.000 0.265 338 N C -3.024 172.083 175.510 -0.671 0.000 0.975 338 N CA -2.358 50.430 53.050 -0.436 0.000 0.928 338 N CB 1.116 39.548 38.487 -0.092 0.000 1.160 338 N HN 0.347 nan 8.380 nan 0.000 0.495 339 P HA 0.023 nan 4.420 nan 0.000 0.265 339 P C -0.738 176.467 177.300 -0.158 0.000 1.193 339 P CA -0.042 62.766 63.100 -0.488 0.000 0.765 339 P CB 0.400 31.870 31.700 -0.383 0.000 0.823 340 D N 2.799 123.163 120.400 -0.060 0.000 2.358 340 D HA 0.017 4.676 4.640 0.032 0.000 0.258 340 D C 0.487 176.758 176.300 -0.048 0.000 1.223 340 D CA 0.302 54.285 54.000 -0.029 0.000 0.886 340 D CB 0.381 41.177 40.800 -0.006 0.000 1.120 340 D HN 0.278 nan 8.370 nan 0.000 0.482 341 L N 2.979 124.181 121.223 -0.034 0.000 2.640 341 L HA 0.008 4.367 4.340 0.032 0.000 0.230 341 L C 2.365 179.157 176.870 -0.130 0.000 1.123 341 L CA 0.175 54.976 54.840 -0.066 0.000 0.900 341 L CB -0.011 42.076 42.059 0.046 0.000 1.146 341 L HN 0.462 nan 8.230 nan 0.000 0.484 342 T N -2.940 111.559 114.554 -0.091 0.000 2.778 342 T HA -0.192 4.177 4.350 0.032 0.000 0.269 342 T C 1.923 176.507 174.700 -0.194 0.000 1.050 342 T CA 1.352 63.395 62.100 -0.096 0.000 1.137 342 T CB -0.706 68.127 68.868 -0.058 0.000 0.860 342 T HN 0.406 nan 8.240 nan 0.000 0.468 343 G N 1.088 109.736 108.800 -0.252 0.000 2.509 343 G HA2 0.068 4.047 3.960 0.032 0.000 0.218 343 G HA3 0.068 4.047 3.960 0.032 0.000 0.218 343 G C 1.363 176.039 174.900 -0.374 0.000 1.124 343 G CA 0.316 45.241 45.100 -0.292 0.000 0.776 343 G HN 0.569 nan 8.290 nan 0.000 0.547 344 L N 0.264 121.181 121.223 -0.510 0.000 2.554 344 L HA 0.310 4.669 4.340 0.032 0.000 0.226 344 L C 1.887 178.217 176.870 -0.899 0.000 1.137 344 L CA -0.181 54.259 54.840 -0.667 0.000 0.863 344 L CB -0.199 41.415 42.059 -0.741 0.000 0.985 344 L HN 0.240 nan 8.230 nan 0.000 0.451 345 A N 0.000 122.406 122.820 -0.690 0.000 2.254 345 A HA 0.000 4.339 4.320 0.032 0.000 0.244 345 A CA 0.000 51.850 52.037 -0.311 0.000 0.836 345 A CB 0.000 18.980 19.000 -0.034 0.000 0.831 345 A HN 0.000 nan 8.150 nan 0.000 0.486