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 3ii9_1_A DATA FIRST_RESID 3 DATA SEQUENCE AATFHWDDPL LLDQQLADDE RMVRDAAHAY AQGKLAPRVT EAFRHETTDA DATA SEQUENCE AIFREMGEIG LLGPTIPEQY GGPGLDYVSY GLIAREVERV DSGYRSMMSV DATA SEQUENCE QSSLVMVPIF EFGSDAQKEK YLPKLATGEW IGCFGLTEPN XXXXXXSMVT DATA SEQUENCE RARKVPGGYS LSGSKMWITN SPIADVFVVW AKLDEDGRDE IRGFILEKGC DATA SEQUENCE KGLSAPAIHG KVGLRASITG EIVLDEAFVP EENILPHVKG LRGPFTCLNS DATA SEQUENCE ARYGIAWGAL GAAESCWHIA RQYVLDRKQF GRPLAANQLI QKKLADMQTE DATA SEQUENCE ITLGLQGVLR LGRMKDEGTA AVEITSIMKR NSCGKALDIA RLARDMLGGN DATA SEQUENCE GISDEFGVAR HLVNLEVVNT YEGTHDIHAL ILGRAQTGIQ AFF 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.616 177.584 0.054 0.000 1.274 3 A CA 0.000 52.060 52.037 0.038 0.000 0.836 3 A CB 0.000 19.019 19.000 0.031 0.000 0.831 4 A N 0.980 123.838 122.820 0.062 0.000 2.454 4 A HA 0.567 4.885 4.320 -0.003 0.000 0.260 4 A C 0.483 178.142 177.584 0.126 0.000 1.106 4 A CA 0.660 52.750 52.037 0.088 0.000 0.780 4 A CB -0.250 18.801 19.000 0.084 0.000 1.044 4 A HN 0.440 nan 8.150 nan 0.000 0.498 5 T N 2.634 117.284 114.554 0.160 0.000 2.889 5 T HA 0.370 4.718 4.350 -0.003 0.000 0.291 5 T C -0.209 174.692 174.700 0.335 0.000 0.995 5 T CA 0.097 62.316 62.100 0.198 0.000 1.092 5 T CB 0.409 69.359 68.868 0.138 0.000 0.954 5 T HN 0.436 nan 8.240 nan 0.000 0.506 6 F N 3.387 123.425 119.950 0.147 0.000 2.427 6 F HA 0.227 4.752 4.527 -0.004 0.000 0.352 6 F C 0.699 176.617 175.800 0.197 0.000 1.100 6 F CA -0.529 57.583 58.000 0.187 0.000 1.191 6 F CB 0.455 39.541 39.000 0.143 0.000 1.128 6 F HN 0.588 nan 8.300 nan 0.000 0.533 7 H N 8.383 127.131 119.070 -0.537 0.000 2.690 7 H HA -0.009 4.545 4.556 -0.003 0.000 0.280 7 H C 0.591 175.376 175.328 -0.905 0.000 1.138 7 H CA -0.557 55.149 56.048 -0.571 0.000 1.241 7 H CB 0.331 29.871 29.762 -0.369 0.000 1.394 7 H HN 0.933 nan 8.280 nan 0.000 0.489 8 W N 4.612 125.501 121.300 -0.685 0.000 2.350 8 W HA -0.150 4.508 4.660 -0.004 0.000 0.289 8 W C 0.449 176.930 176.519 -0.063 0.000 1.215 8 W CA 1.144 58.222 57.345 -0.444 0.000 1.236 8 W CB -0.288 29.153 29.460 -0.032 0.000 1.130 8 W HN 0.468 nan 8.180 nan 0.000 0.541 9 D N -0.071 119.734 120.400 -0.992 0.000 2.340 9 D HA -0.062 4.576 4.640 -0.003 0.000 0.220 9 D C -0.218 175.952 176.300 -0.218 0.000 1.039 9 D CA 0.495 53.988 54.000 -0.845 0.000 0.866 9 D CB -0.483 39.409 40.800 -1.512 0.000 0.913 9 D HN 0.137 nan 8.370 nan 0.000 0.523 10 D N -0.518 119.775 120.400 -0.178 0.000 3.285 10 D HA 0.158 4.796 4.640 -0.003 0.000 0.273 10 D C -2.158 174.083 176.300 -0.099 0.000 1.295 10 D CA -1.291 52.659 54.000 -0.083 0.000 0.762 10 D CB 1.014 41.747 40.800 -0.112 0.000 1.379 10 D HN -0.213 nan 8.370 nan 0.000 0.612 11 P HA -0.049 nan 4.420 nan 0.000 0.216 11 P C 1.271 178.592 177.300 0.035 0.000 1.150 11 P CA 0.875 63.967 63.100 -0.014 0.000 0.837 11 P CB 0.295 32.108 31.700 0.189 0.000 0.786 12 L N -1.282 119.948 121.223 0.013 0.000 2.629 12 L HA 0.185 4.523 4.340 -0.003 0.000 0.230 12 L C 0.342 177.187 176.870 -0.042 0.000 1.151 12 L CA -0.202 54.639 54.840 0.002 0.000 0.924 12 L CB -0.580 41.483 42.059 0.008 0.000 1.137 12 L HN -0.103 nan 8.230 nan 0.000 0.457 13 L N -0.079 121.086 121.223 -0.096 0.000 3.713 13 L HA -0.270 4.068 4.340 -0.003 0.000 0.499 13 L C 1.539 178.362 176.870 -0.078 0.000 1.281 13 L CA -0.288 54.463 54.840 -0.149 0.000 0.796 13 L CB -1.218 40.727 42.059 -0.191 0.000 1.535 13 L HN 0.290 nan 8.230 nan 0.000 0.851 14 L N 0.807 122.004 121.223 -0.043 0.000 2.051 14 L HA -0.235 4.103 4.340 -0.003 0.000 0.214 14 L C 2.049 178.919 176.870 -0.001 0.000 1.076 14 L CA 2.727 57.568 54.840 0.001 0.000 0.758 14 L CB -0.277 41.802 42.059 0.033 0.000 0.890 14 L HN 0.535 nan 8.230 nan 0.000 0.433 15 D N -1.038 119.343 120.400 -0.032 0.000 2.149 15 D HA -0.265 4.373 4.640 -0.003 0.000 0.194 15 D C 2.033 178.312 176.300 -0.035 0.000 1.001 15 D CA 1.597 55.575 54.000 -0.038 0.000 0.849 15 D CB -0.050 40.708 40.800 -0.070 0.000 0.939 15 D HN 0.578 nan 8.370 nan 0.000 0.449 16 Q N -0.914 118.857 119.800 -0.049 0.000 2.451 16 Q HA 0.014 4.352 4.340 -0.003 0.000 0.206 16 Q C 1.515 177.506 176.000 -0.015 0.000 0.947 16 Q CA 0.338 56.118 55.803 -0.038 0.000 0.937 16 Q CB 0.207 28.912 28.738 -0.055 0.000 1.025 16 Q HN 0.508 nan 8.270 nan 0.000 0.511 17 Q N -0.038 119.761 119.800 -0.002 0.000 2.360 17 Q HA 0.170 4.508 4.340 -0.003 0.000 0.202 17 Q C -0.019 176.001 176.000 0.033 0.000 0.915 17 Q CA 0.082 55.896 55.803 0.018 0.000 0.943 17 Q CB 0.564 29.319 28.738 0.029 0.000 1.064 17 Q HN 0.276 nan 8.270 nan 0.000 0.511 18 L N 0.410 121.649 121.223 0.025 0.000 2.334 18 L HA 0.547 4.885 4.340 -0.003 0.000 0.275 18 L C 0.156 177.034 176.870 0.013 0.000 1.036 18 L CA -1.043 53.814 54.840 0.028 0.000 0.807 18 L CB 1.041 43.113 42.059 0.022 0.000 1.231 18 L HN -0.008 nan 8.230 nan 0.000 0.438 19 A N 0.929 123.757 122.820 0.013 0.000 2.346 19 A HA 0.096 4.414 4.320 -0.003 0.000 0.252 19 A C 0.706 178.288 177.584 -0.003 0.000 1.089 19 A CA -0.321 51.719 52.037 0.005 0.000 0.797 19 A CB 0.189 19.192 19.000 0.006 0.000 1.047 19 A HN 0.852 nan 8.150 nan 0.000 0.494 20 D N 0.454 120.850 120.400 -0.006 0.000 2.123 20 D HA -0.176 4.462 4.640 -0.003 0.000 0.196 20 D C 1.581 177.874 176.300 -0.013 0.000 0.992 20 D CA 1.889 55.883 54.000 -0.010 0.000 0.833 20 D CB -0.231 40.563 40.800 -0.010 0.000 0.954 20 D HN 0.789 nan 8.370 nan 0.000 0.455 21 D N 0.826 121.218 120.400 -0.013 0.000 2.144 21 D HA -0.180 4.458 4.640 -0.003 0.000 0.199 21 D C 1.535 177.822 176.300 -0.021 0.000 0.984 21 D CA 0.822 54.811 54.000 -0.018 0.000 0.834 21 D CB -0.437 40.352 40.800 -0.020 0.000 0.955 21 D HN 0.295 nan 8.370 nan 0.000 0.465 22 E N 0.538 120.727 120.200 -0.018 0.000 2.106 22 E HA -0.089 4.259 4.350 -0.003 0.000 0.192 22 E C 2.460 179.045 176.600 -0.025 0.000 0.984 22 E CA 0.567 56.953 56.400 -0.024 0.000 0.806 22 E CB 0.038 29.730 29.700 -0.014 0.000 0.750 22 E HN 0.285 nan 8.360 nan 0.000 0.458 23 R N 0.143 120.632 120.500 -0.018 0.000 2.096 23 R HA -0.066 4.272 4.340 -0.003 0.000 0.235 23 R C 2.338 178.626 176.300 -0.020 0.000 1.127 23 R CA 1.191 57.279 56.100 -0.020 0.000 0.968 23 R CB -0.227 30.061 30.300 -0.020 0.000 0.861 23 R HN 0.247 nan 8.270 nan 0.000 0.440 24 M N 0.107 119.696 119.600 -0.018 0.000 2.117 24 M HA -0.144 4.334 4.480 -0.003 0.000 0.262 24 M C 2.326 178.619 176.300 -0.012 0.000 1.065 24 M CA 1.385 56.676 55.300 -0.014 0.000 1.114 24 M CB -0.223 32.368 32.600 -0.015 0.000 1.361 24 M HN -0.040 nan 8.290 nan 0.000 0.408 25 V N 0.249 120.151 119.914 -0.020 0.000 2.295 25 V HA -0.284 3.834 4.120 -0.003 0.000 0.246 25 V C 2.442 178.530 176.094 -0.011 0.000 1.049 25 V CA 1.959 64.246 62.300 -0.023 0.000 1.024 25 V CB -0.846 30.954 31.823 -0.039 0.000 0.648 25 V HN 0.480 nan 8.190 nan 0.000 0.447 26 R N 0.085 120.574 120.500 -0.018 0.000 2.083 26 R HA -0.218 4.120 4.340 -0.003 0.000 0.237 26 R C 2.041 178.363 176.300 0.036 0.000 1.137 26 R CA 2.302 58.400 56.100 -0.003 0.000 0.951 26 R CB -0.449 29.840 30.300 -0.018 0.000 0.851 26 R HN 0.512 nan 8.270 nan 0.000 0.434 27 D N 0.186 120.596 120.400 0.017 0.000 2.144 27 D HA -0.118 4.520 4.640 -0.003 0.000 0.199 27 D C 1.734 178.086 176.300 0.086 0.000 0.984 27 D CA 1.468 55.490 54.000 0.037 0.000 0.834 27 D CB -0.281 40.520 40.800 0.002 0.000 0.955 27 D HN 0.398 nan 8.370 nan 0.000 0.465 28 A N 1.025 123.878 122.820 0.056 0.000 1.902 28 A HA -0.047 4.271 4.320 -0.003 0.000 0.217 28 A C 2.315 179.957 177.584 0.096 0.000 1.181 28 A CA 2.234 54.307 52.037 0.059 0.000 0.623 28 A CB -0.737 18.275 19.000 0.021 0.000 0.818 28 A HN 0.236 nan 8.150 nan 0.000 0.443 29 A N -0.991 121.883 122.820 0.090 0.000 1.902 29 A HA -0.161 4.157 4.320 -0.003 0.000 0.217 29 A C 2.013 179.686 177.584 0.148 0.000 1.181 29 A CA 2.052 54.159 52.037 0.117 0.000 0.623 29 A CB -0.894 18.150 19.000 0.075 0.000 0.818 29 A HN 0.802 nan 8.150 nan 0.000 0.443 30 H N -0.198 118.899 119.070 0.045 0.000 2.321 30 H HA 0.037 4.591 4.556 -0.004 0.000 0.300 30 H C 2.164 177.505 175.328 0.021 0.000 1.087 30 H CA 1.977 58.042 56.048 0.028 0.000 1.319 30 H CB -0.190 29.580 29.762 0.015 0.000 1.379 30 H HN 0.389 nan 8.280 nan 0.000 0.501 31 A N -0.117 122.782 122.820 0.131 0.000 1.902 31 A HA -0.221 4.097 4.320 -0.003 0.000 0.217 31 A C 2.344 179.929 177.584 0.002 0.000 1.181 31 A CA 1.652 53.725 52.037 0.060 0.000 0.623 31 A CB -1.370 17.689 19.000 0.099 0.000 0.818 31 A HN 0.740 nan 8.150 nan 0.000 0.443 32 Y N 0.314 120.585 120.300 -0.050 0.000 2.163 32 Y HA -0.049 4.498 4.550 -0.004 0.000 0.288 32 Y C 2.651 178.488 175.900 -0.106 0.000 1.136 32 Y CA 1.567 59.625 58.100 -0.070 0.000 1.147 32 Y CB -0.372 38.051 38.460 -0.062 0.000 0.987 32 Y HN 0.308 nan 8.280 nan 0.000 0.509 33 A N 0.208 122.865 122.820 -0.271 0.000 1.902 33 A HA -0.193 4.125 4.320 -0.003 0.000 0.217 33 A C 2.044 179.418 177.584 -0.349 0.000 1.181 33 A CA 1.733 53.562 52.037 -0.347 0.000 0.623 33 A CB -0.601 18.328 19.000 -0.118 0.000 0.818 33 A HN 0.562 nan 8.150 nan 0.000 0.443 34 Q N -0.618 118.980 119.800 -0.337 0.000 2.172 34 Q HA -0.066 4.272 4.340 -0.003 0.000 0.200 34 Q C 2.141 178.008 176.000 -0.221 0.000 0.964 34 Q CA 1.494 57.124 55.803 -0.288 0.000 0.855 34 Q CB -0.786 27.718 28.738 -0.390 0.000 0.918 34 Q HN 0.647 nan 8.270 nan 0.000 0.444 35 G N 0.625 109.287 108.800 -0.231 0.000 2.408 35 G HA2 -0.139 3.819 3.960 -0.003 0.000 0.215 35 G HA3 -0.139 3.819 3.960 -0.003 0.000 0.215 35 G C 1.534 176.306 174.900 -0.213 0.000 1.156 35 G CA 0.294 45.291 45.100 -0.172 0.000 0.793 35 G HN 0.120 nan 8.290 nan 0.000 0.535 36 K N -0.581 119.585 120.400 -0.390 0.000 2.435 36 K HA 0.386 4.704 4.320 -0.003 0.000 0.199 36 K C 2.133 178.474 176.600 -0.432 0.000 1.153 36 K CA 0.003 56.044 56.287 -0.409 0.000 0.974 36 K CB 0.406 32.590 32.500 -0.527 0.000 0.997 36 K HN 0.293 nan 8.250 nan 0.000 0.547 37 L N 0.137 121.056 121.223 -0.508 0.000 2.286 37 L HA 0.191 4.529 4.340 -0.003 0.000 0.203 37 L C 2.388 179.174 176.870 -0.139 0.000 1.068 37 L CA 0.702 55.286 54.840 -0.426 0.000 0.811 37 L CB -0.480 41.257 42.059 -0.536 0.000 0.989 37 L HN -0.051 nan 8.230 nan 0.000 0.467 38 A N 1.171 123.916 122.820 -0.124 0.000 1.917 38 A HA -0.140 4.178 4.320 -0.003 0.000 0.219 38 A C -0.183 177.393 177.584 -0.012 0.000 1.182 38 A CA 1.843 53.858 52.037 -0.038 0.000 0.633 38 A CB -1.816 17.147 19.000 -0.062 0.000 0.819 38 A HN 0.296 nan 8.150 nan 0.000 0.448 39 P HA -0.034 nan 4.420 nan 0.000 0.229 39 P C 1.294 178.608 177.300 0.024 0.000 1.160 39 P CA 0.834 63.927 63.100 -0.011 0.000 0.777 39 P CB 0.012 31.694 31.700 -0.031 0.000 0.814 40 R N -1.070 119.452 120.500 0.037 0.000 2.189 40 R HA 0.068 4.406 4.340 -0.003 0.000 0.203 40 R C 2.107 178.511 176.300 0.173 0.000 1.012 40 R CA 0.297 56.457 56.100 0.100 0.000 1.015 40 R CB -0.938 29.421 30.300 0.099 0.000 0.938 40 R HN 0.052 nan 8.270 nan 0.000 0.472 41 V N 0.863 120.890 119.914 0.188 0.000 2.427 41 V HA -0.226 3.892 4.120 -0.003 0.000 0.248 41 V C 1.681 177.854 176.094 0.131 0.000 1.051 41 V CA 2.223 64.646 62.300 0.204 0.000 1.048 41 V CB -0.166 31.759 31.823 0.169 0.000 0.666 41 V HN 0.335 nan 8.190 nan 0.000 0.456 42 T N -0.156 114.456 114.554 0.098 0.000 2.708 42 T HA -0.183 4.165 4.350 -0.003 0.000 0.266 42 T C 1.743 176.527 174.700 0.140 0.000 1.037 42 T CA 1.970 64.123 62.100 0.089 0.000 1.146 42 T CB -0.243 68.662 68.868 0.062 0.000 0.865 42 T HN 0.628 nan 8.240 nan 0.000 0.435 43 E N 0.786 121.080 120.200 0.155 0.000 2.072 43 E HA -0.010 4.338 4.350 -0.003 0.000 0.191 43 E C 2.592 179.338 176.600 0.244 0.000 0.985 43 E CA 0.825 57.359 56.400 0.223 0.000 0.801 43 E CB -0.181 29.647 29.700 0.212 0.000 0.750 43 E HN 0.452 nan 8.360 nan 0.000 0.452 44 A N 0.954 123.898 122.820 0.206 0.000 1.902 44 A HA -0.196 4.122 4.320 -0.003 0.000 0.217 44 A C 1.952 179.624 177.584 0.147 0.000 1.181 44 A CA 1.143 53.294 52.037 0.189 0.000 0.623 44 A CB -0.674 18.457 19.000 0.218 0.000 0.818 44 A HN 0.324 nan 8.150 nan 0.000 0.443 45 F N 0.129 120.079 119.950 -0.001 0.000 2.163 45 F HA -0.049 4.476 4.527 -0.004 0.000 0.297 45 F C 2.382 178.156 175.800 -0.043 0.000 1.094 45 F CA 1.739 59.714 58.000 -0.041 0.000 1.290 45 F CB -0.178 38.774 39.000 -0.080 0.000 1.017 45 F HN 0.182 nan 8.300 nan 0.000 0.483 46 R N -0.726 119.828 120.500 0.091 0.000 2.091 46 R HA -0.184 4.154 4.340 -0.003 0.000 0.238 46 R C 1.735 177.842 176.300 -0.321 0.000 1.136 46 R CA 1.982 57.996 56.100 -0.143 0.000 0.959 46 R CB -0.516 29.635 30.300 -0.248 0.000 0.856 46 R HN 0.386 nan 8.270 nan 0.000 0.437 47 H N -0.569 118.499 119.070 -0.003 0.000 2.551 47 H HA 0.079 4.633 4.556 -0.003 0.000 0.271 47 H C -0.172 175.145 175.328 -0.018 0.000 0.984 47 H CA 0.395 56.438 56.048 -0.009 0.000 1.164 47 H CB 0.381 30.152 29.762 0.015 0.000 1.437 47 H HN 0.359 nan 8.280 nan 0.000 0.550 48 E N 1.959 122.173 120.200 0.023 0.000 2.246 48 E HA -0.141 4.206 4.350 -0.003 0.000 0.211 48 E C -0.817 175.852 176.600 0.115 0.000 1.278 48 E CA 0.491 56.903 56.400 0.020 0.000 0.694 48 E CB -0.822 28.898 29.700 0.032 0.000 1.166 48 E HN 0.516 nan 8.360 nan 0.000 0.370 49 T N -1.271 113.357 114.554 0.123 0.000 2.887 49 T HA 0.688 5.036 4.350 -0.003 0.000 0.288 49 T C -0.171 174.623 174.700 0.157 0.000 1.021 49 T CA -0.637 61.549 62.100 0.144 0.000 1.000 49 T CB 2.192 71.141 68.868 0.135 0.000 1.034 49 T HN 0.014 nan 8.240 nan 0.000 0.467 50 T N 2.108 116.765 114.554 0.172 0.000 2.841 50 T HA 0.406 4.754 4.350 -0.003 0.000 0.285 50 T C -1.182 173.638 174.700 0.200 0.000 0.991 50 T CA -0.630 61.598 62.100 0.212 0.000 0.966 50 T CB 1.494 70.496 68.868 0.224 0.000 0.962 50 T HN 0.762 nan 8.240 nan 0.000 0.438 51 D N 2.384 122.904 120.400 0.200 0.000 2.339 51 D HA 0.406 5.044 4.640 -0.003 0.000 0.241 51 D C 1.089 177.510 176.300 0.201 0.000 1.183 51 D CA -0.633 53.465 54.000 0.163 0.000 0.859 51 D CB 1.153 42.025 40.800 0.121 0.000 1.067 51 D HN 0.570 nan 8.370 nan 0.000 0.484 52 A N 3.903 126.857 122.820 0.223 0.000 2.121 52 A HA 0.017 4.335 4.320 -0.003 0.000 0.218 52 A C 2.069 179.836 177.584 0.305 0.000 1.154 52 A CA 1.346 53.575 52.037 0.320 0.000 0.679 52 A CB -0.360 18.769 19.000 0.215 0.000 0.795 52 A HN 0.640 nan 8.150 nan 0.000 0.458 53 A N 0.300 123.232 122.820 0.188 0.000 2.024 53 A HA -0.133 4.185 4.320 -0.003 0.000 0.220 53 A C 1.952 179.618 177.584 0.136 0.000 1.164 53 A CA 1.451 53.575 52.037 0.145 0.000 0.643 53 A CB -0.632 18.427 19.000 0.099 0.000 0.806 53 A HN 0.544 nan 8.150 nan 0.000 0.451 54 I N -1.723 118.913 120.570 0.110 0.000 2.264 54 I HA -0.297 3.871 4.170 -0.003 0.000 0.248 54 I C 2.146 178.229 176.117 -0.057 0.000 1.111 54 I CA 1.405 62.709 61.300 0.006 0.000 1.382 54 I CB -0.383 37.543 38.000 -0.123 0.000 1.060 54 I HN 0.350 nan 8.210 nan 0.000 0.418 55 F N 0.555 120.533 119.950 0.046 0.000 2.134 55 F HA -0.168 4.357 4.527 -0.004 0.000 0.299 55 F C 2.647 178.442 175.800 -0.008 0.000 1.097 55 F CA 1.200 59.216 58.000 0.026 0.000 1.264 55 F CB -0.412 38.618 39.000 0.051 0.000 1.001 55 F HN -0.092 nan 8.300 nan 0.000 0.479 56 R N 0.650 121.260 120.500 0.183 0.000 2.092 56 R HA -0.110 4.228 4.340 -0.003 0.000 0.231 56 R C 2.015 178.315 176.300 -0.001 0.000 1.119 56 R CA 1.276 57.425 56.100 0.083 0.000 0.970 56 R CB -0.836 29.513 30.300 0.081 0.000 0.864 56 R HN 0.413 nan 8.270 nan 0.000 0.440 57 E N 0.306 120.493 120.200 -0.021 0.000 2.051 57 E HA -0.135 4.213 4.350 -0.003 0.000 0.192 57 E C 2.108 178.501 176.600 -0.345 0.000 0.991 57 E CA 1.344 57.678 56.400 -0.110 0.000 0.799 57 E CB -0.108 29.608 29.700 0.026 0.000 0.748 57 E HN 0.247 nan 8.360 nan 0.000 0.449 58 M N 0.052 119.423 119.600 -0.382 0.000 2.132 58 M HA -0.063 4.415 4.480 -0.003 0.000 0.263 58 M C 2.471 178.630 176.300 -0.236 0.000 1.065 58 M CA 1.479 56.510 55.300 -0.448 0.000 1.122 58 M CB -0.354 32.062 32.600 -0.307 0.000 1.365 58 M HN 0.207 nan 8.290 nan 0.000 0.411 59 G N 1.144 109.874 108.800 -0.117 0.000 2.408 59 G HA2 -0.222 3.736 3.960 -0.003 0.000 0.217 59 G HA3 -0.222 3.736 3.960 -0.003 0.000 0.217 59 G C 1.298 176.149 174.900 -0.081 0.000 1.150 59 G CA 1.019 46.081 45.100 -0.063 0.000 0.776 59 G HN 0.688 nan 8.290 nan 0.000 0.542 60 E N 0.748 120.893 120.200 -0.091 0.000 2.274 60 E HA -0.047 4.301 4.350 -0.003 0.000 0.194 60 E C 2.268 178.815 176.600 -0.090 0.000 0.996 60 E CA 0.931 57.285 56.400 -0.077 0.000 0.840 60 E CB -0.389 29.276 29.700 -0.058 0.000 0.772 60 E HN 0.663 nan 8.360 nan 0.000 0.491 61 I N -2.731 117.759 120.570 -0.134 0.000 3.793 61 I HA 0.439 4.607 4.170 -0.003 0.000 0.315 61 I C 1.130 177.182 176.117 -0.108 0.000 1.275 61 I CA 0.272 61.499 61.300 -0.121 0.000 1.214 61 I CB 0.427 38.337 38.000 -0.150 0.000 1.018 61 I HN 0.104 nan 8.210 nan 0.000 0.439 62 G N 2.208 110.943 108.800 -0.108 0.000 2.203 62 G HA2 -0.211 3.746 3.960 -0.003 0.000 0.231 62 G HA3 -0.211 3.746 3.960 -0.003 0.000 0.231 62 G C 0.283 175.127 174.900 -0.092 0.000 1.058 62 G CA 0.294 45.341 45.100 -0.089 0.000 0.781 62 G HN 0.445 nan 8.290 nan 0.000 0.496 63 L N -0.817 120.341 121.223 -0.109 0.000 2.585 63 L HA 0.382 4.720 4.340 -0.003 0.000 0.226 63 L C 1.237 178.069 176.870 -0.063 0.000 1.113 63 L CA 0.089 54.877 54.840 -0.087 0.000 0.876 63 L CB 0.095 42.086 42.059 -0.114 0.000 1.072 63 L HN 0.217 nan 8.230 nan 0.000 0.468 64 L N 0.659 121.844 121.223 -0.063 0.000 2.275 64 L HA 0.449 4.787 4.340 -0.003 0.000 0.288 64 L C 0.847 177.670 176.870 -0.079 0.000 1.046 64 L CA -0.359 54.459 54.840 -0.037 0.000 0.805 64 L CB 1.164 43.233 42.059 0.016 0.000 1.193 64 L HN 0.215 nan 8.230 nan 0.000 0.426 65 G N 4.124 112.849 108.800 -0.126 0.000 2.359 65 G HA2 -0.175 3.783 3.960 -0.003 0.000 0.298 65 G HA3 -0.175 3.783 3.960 -0.003 0.000 0.298 65 G C -1.801 172.941 174.900 -0.263 0.000 1.030 65 G CA -0.530 44.444 45.100 -0.209 0.000 1.149 65 G HN 0.570 nan 8.290 nan 0.000 0.512 66 P HA -0.151 nan 4.420 nan 0.000 0.216 66 P C 2.154 179.270 177.300 -0.306 0.000 1.150 66 P CA 2.277 65.222 63.100 -0.259 0.000 0.843 66 P CB -0.072 31.499 31.700 -0.215 0.000 0.787 67 T N -4.310 109.985 114.554 -0.432 0.000 3.113 67 T HA 0.056 4.404 4.350 -0.003 0.000 0.256 67 T C 0.900 175.329 174.700 -0.451 0.000 1.131 67 T CA 0.044 61.861 62.100 -0.472 0.000 1.074 67 T CB -0.646 67.828 68.868 -0.657 0.000 0.944 67 T HN -0.168 nan 8.240 nan 0.000 0.516 68 I N 3.325 123.648 120.570 -0.412 0.000 2.556 68 I HA 0.318 4.486 4.170 -0.003 0.000 0.284 68 I C -2.262 173.688 176.117 -0.279 0.000 1.114 68 I CA -3.243 57.788 61.300 -0.449 0.000 1.418 68 I CB 0.326 38.146 38.000 -0.300 0.000 1.394 68 I HN 0.005 nan 8.210 nan 0.000 0.552 69 P HA 0.078 nan 4.420 nan 0.000 0.270 69 P C 0.428 177.701 177.300 -0.044 0.000 1.223 69 P CA -0.063 62.984 63.100 -0.087 0.000 0.785 69 P CB 0.648 32.367 31.700 0.031 0.000 0.923 70 E N 0.362 120.522 120.200 -0.067 0.000 2.204 70 E HA -0.232 4.116 4.350 -0.003 0.000 0.195 70 E C 1.826 178.367 176.600 -0.097 0.000 0.990 70 E CA 0.964 57.322 56.400 -0.071 0.000 0.821 70 E CB -0.482 29.176 29.700 -0.070 0.000 0.750 70 E HN 0.537 nan 8.360 nan 0.000 0.477 71 Q N -0.259 119.443 119.800 -0.163 0.000 2.197 71 Q HA -0.206 4.132 4.340 -0.003 0.000 0.207 71 Q C 0.500 176.245 176.000 -0.425 0.000 0.984 71 Q CA 1.347 56.945 55.803 -0.342 0.000 0.869 71 Q CB 0.031 28.454 28.738 -0.523 0.000 0.906 71 Q HN 0.429 nan 8.270 nan 0.000 0.426 72 Y N -1.588 118.715 120.300 0.004 0.000 2.636 72 Y HA 0.356 4.904 4.550 -0.004 0.000 0.260 72 Y C 1.166 177.054 175.900 -0.019 0.000 1.177 72 Y CA 0.180 58.289 58.100 0.015 0.000 1.209 72 Y CB 1.031 39.531 38.460 0.065 0.000 1.166 72 Y HN 0.243 nan 8.280 nan 0.000 0.531 73 G N -0.469 108.360 108.800 0.048 0.000 2.199 73 G HA2 -0.250 3.708 3.960 -0.003 0.000 0.254 73 G HA3 -0.250 3.708 3.960 -0.003 0.000 0.254 73 G C 0.821 175.712 174.900 -0.014 0.000 0.982 73 G CA -0.107 44.996 45.100 0.006 0.000 0.632 73 G HN 0.746 nan 8.290 nan 0.000 0.529 74 G N 0.264 109.056 108.800 -0.013 0.000 2.606 74 G HA2 0.559 4.517 3.960 -0.003 0.000 0.252 74 G HA3 0.559 4.517 3.960 -0.003 0.000 0.252 74 G C -0.448 174.405 174.900 -0.079 0.000 1.206 74 G CA -0.153 44.909 45.100 -0.065 0.000 0.861 74 G HN 0.156 nan 8.290 nan 0.000 0.561 75 P HA 0.058 nan 4.420 nan 0.000 0.241 75 P C 1.081 178.322 177.300 -0.099 0.000 1.191 75 P CA 0.951 63.996 63.100 -0.090 0.000 0.771 75 P CB 0.374 32.020 31.700 -0.091 0.000 0.929 76 G N 0.193 108.919 108.800 -0.124 0.000 2.221 76 G HA2 -0.242 3.716 3.960 -0.003 0.000 0.265 76 G HA3 -0.242 3.716 3.960 -0.003 0.000 0.265 76 G C 0.008 174.834 174.900 -0.123 0.000 1.041 76 G CA 0.060 45.086 45.100 -0.124 0.000 0.807 76 G HN 0.287 nan 8.290 nan 0.000 0.502 77 L N -0.674 120.461 121.223 -0.146 0.000 2.657 77 L HA 0.753 5.091 4.340 -0.003 0.000 0.240 77 L C 0.774 177.539 176.870 -0.176 0.000 1.151 77 L CA -0.640 54.122 54.840 -0.131 0.000 0.831 77 L CB 0.399 42.390 42.059 -0.114 0.000 1.539 77 L HN 0.369 nan 8.230 nan 0.000 0.511 78 D N -3.192 117.121 120.400 -0.145 0.000 2.654 78 D HA 0.182 4.820 4.640 -0.003 0.000 0.255 78 D C 0.363 176.574 176.300 -0.147 0.000 1.101 78 D CA -0.519 53.378 54.000 -0.171 0.000 1.116 78 D CB 0.353 41.121 40.800 -0.053 0.000 1.348 78 D HN 0.307 nan 8.370 nan 0.000 0.609 79 Y N -0.480 119.827 120.300 0.011 0.000 2.242 79 Y HA -0.087 4.462 4.550 -0.003 0.000 0.291 79 Y C 2.392 178.386 175.900 0.156 0.000 1.137 79 Y CA 0.971 59.108 58.100 0.062 0.000 1.181 79 Y CB -0.450 37.908 38.460 -0.171 0.000 0.989 79 Y HN 0.176 nan 8.280 nan 0.000 0.527 80 V N -1.080 118.972 119.914 0.230 0.000 2.332 80 V HA -0.317 3.801 4.120 -0.003 0.000 0.248 80 V C 2.264 178.272 176.094 -0.143 0.000 1.055 80 V CA 2.170 64.531 62.300 0.101 0.000 1.038 80 V CB -0.886 31.013 31.823 0.126 0.000 0.651 80 V HN 0.346 nan 8.190 nan 0.000 0.450 81 S N -1.532 114.129 115.700 -0.065 0.000 2.368 81 S HA -0.233 4.235 4.470 -0.003 0.000 0.225 81 S C 1.806 176.356 174.600 -0.084 0.000 1.030 81 S CA 1.802 59.943 58.200 -0.098 0.000 0.999 81 S CB -0.509 62.654 63.200 -0.061 0.000 0.844 81 S HN 0.725 nan 8.310 nan 0.000 0.459 82 Y N 2.015 122.221 120.300 -0.158 0.000 2.128 82 Y HA -0.229 4.319 4.550 -0.004 0.000 0.284 82 Y C 2.503 178.251 175.900 -0.254 0.000 1.154 82 Y CA 1.038 59.068 58.100 -0.117 0.000 1.149 82 Y CB -0.667 37.812 38.460 0.030 0.000 0.976 82 Y HN 0.344 nan 8.280 nan 0.000 0.505 83 G N 0.518 108.979 108.800 -0.564 0.000 2.421 83 G HA2 -0.265 3.692 3.960 -0.003 0.000 0.216 83 G HA3 -0.265 3.692 3.960 -0.003 0.000 0.216 83 G C 1.565 175.698 174.900 -1.277 0.000 1.171 83 G CA 1.182 45.324 45.100 -1.597 0.000 0.775 83 G HN 0.430 nan 8.290 nan 0.000 0.543 84 L N 0.063 120.673 121.223 -1.021 0.000 2.046 84 L HA -0.052 4.286 4.340 -0.003 0.000 0.208 84 L C 2.865 179.601 176.870 -0.223 0.000 1.077 84 L CA 0.724 55.249 54.840 -0.524 0.000 0.747 84 L CB -0.353 41.508 42.059 -0.330 0.000 0.896 84 L HN 0.211 nan 8.230 nan 0.000 0.432 85 I N -0.216 120.252 120.570 -0.171 0.000 2.142 85 I HA -0.305 3.863 4.170 -0.003 0.000 0.240 85 I C 2.834 178.935 176.117 -0.027 0.000 1.078 85 I CA 1.249 62.522 61.300 -0.045 0.000 1.343 85 I CB -0.532 37.479 38.000 0.017 0.000 1.046 85 I HN 0.204 nan 8.210 nan 0.000 0.405 86 A N 0.818 123.584 122.820 -0.091 0.000 1.917 86 A HA -0.293 4.025 4.320 -0.003 0.000 0.219 86 A C 2.438 180.022 177.584 0.001 0.000 1.182 86 A CA 2.206 54.203 52.037 -0.066 0.000 0.633 86 A CB -0.764 18.111 19.000 -0.207 0.000 0.819 86 A HN 0.418 nan 8.150 nan 0.000 0.448 87 R N -0.655 119.855 120.500 0.018 0.000 2.075 87 R HA -0.137 4.201 4.340 -0.003 0.000 0.232 87 R C 1.791 178.143 176.300 0.086 0.000 1.126 87 R CA 1.578 57.738 56.100 0.101 0.000 0.963 87 R CB -0.187 30.246 30.300 0.221 0.000 0.858 87 R HN 0.437 nan 8.270 nan 0.000 0.435 88 E N 0.155 120.399 120.200 0.074 0.000 2.150 88 E HA -0.108 4.240 4.350 -0.003 0.000 0.193 88 E C 2.052 178.699 176.600 0.080 0.000 0.985 88 E CA 1.023 57.480 56.400 0.096 0.000 0.814 88 E CB -0.075 29.691 29.700 0.110 0.000 0.752 88 E HN 0.229 nan 8.360 nan 0.000 0.466 89 V N 0.962 120.925 119.914 0.082 0.000 2.323 89 V HA -0.190 3.928 4.120 -0.003 0.000 0.244 89 V C 2.373 178.544 176.094 0.127 0.000 1.041 89 V CA 1.818 64.180 62.300 0.103 0.000 1.025 89 V CB -0.360 31.531 31.823 0.113 0.000 0.656 89 V HN 0.218 nan 8.190 nan 0.000 0.451 90 E N 0.172 120.436 120.200 0.106 0.000 2.274 90 E HA -0.200 4.148 4.350 -0.003 0.000 0.194 90 E C 2.354 179.034 176.600 0.134 0.000 0.996 90 E CA 0.561 57.030 56.400 0.114 0.000 0.840 90 E CB -0.102 29.642 29.700 0.074 0.000 0.772 90 E HN 0.409 nan 8.360 nan 0.000 0.491 91 R N -0.105 120.455 120.500 0.099 0.000 2.117 91 R HA -0.167 4.171 4.340 -0.003 0.000 0.243 91 R C 1.819 178.218 176.300 0.164 0.000 1.143 91 R CA 1.592 57.741 56.100 0.082 0.000 0.968 91 R CB -0.027 30.319 30.300 0.077 0.000 0.863 91 R HN 0.137 nan 8.270 nan 0.000 0.444 92 V N -0.546 119.463 119.914 0.159 0.000 2.300 92 V HA -0.026 4.092 4.120 -0.003 0.000 0.241 92 V C 0.392 176.590 176.094 0.172 0.000 1.034 92 V CA 1.623 64.021 62.300 0.163 0.000 1.021 92 V CB -0.214 31.685 31.823 0.127 0.000 0.662 92 V HN 0.396 nan 8.190 nan 0.000 0.458 93 D N -2.985 117.523 120.400 0.180 0.000 2.836 93 D HA 0.270 4.908 4.640 -0.003 0.000 0.215 93 D C 0.496 176.824 176.300 0.047 0.000 1.255 93 D CA -0.004 54.011 54.000 0.025 0.000 0.822 93 D CB 1.817 42.502 40.800 -0.191 0.000 1.656 93 D HN -0.093 nan 8.370 nan 0.000 0.511 94 S N 1.154 116.876 115.700 0.036 0.000 2.399 94 S HA -0.030 4.438 4.470 -0.003 0.000 0.231 94 S C 1.963 176.566 174.600 0.005 0.000 1.022 94 S CA 1.063 59.287 58.200 0.039 0.000 0.983 94 S CB -0.160 63.069 63.200 0.048 0.000 0.803 94 S HN 0.641 nan 8.310 nan 0.000 0.480 95 G N 0.413 109.176 108.800 -0.062 0.000 2.446 95 G HA2 -0.218 3.740 3.960 -0.003 0.000 0.217 95 G HA3 -0.218 3.740 3.960 -0.003 0.000 0.217 95 G C 1.110 175.984 174.900 -0.042 0.000 1.168 95 G CA 0.714 45.760 45.100 -0.090 0.000 0.771 95 G HN 0.590 nan 8.290 nan 0.000 0.551 96 Y N -0.008 120.316 120.300 0.040 0.000 2.200 96 Y HA -0.030 4.518 4.550 -0.004 0.000 0.290 96 Y C 3.057 178.958 175.900 0.003 0.000 1.137 96 Y CA 0.889 58.993 58.100 0.006 0.000 1.163 96 Y CB -0.079 38.384 38.460 0.005 0.000 0.988 96 Y HN 0.011 nan 8.280 nan 0.000 0.518 97 R N 1.129 121.726 120.500 0.162 0.000 2.096 97 R HA -0.164 4.174 4.340 -0.003 0.000 0.235 97 R C 2.335 178.681 176.300 0.077 0.000 1.127 97 R CA 1.752 57.914 56.100 0.103 0.000 0.968 97 R CB -0.649 29.695 30.300 0.072 0.000 0.861 97 R HN 0.452 nan 8.270 nan 0.000 0.440 98 S N 0.237 115.970 115.700 0.055 0.000 2.368 98 S HA -0.187 4.281 4.470 -0.003 0.000 0.225 98 S C 2.239 176.888 174.600 0.081 0.000 1.030 98 S CA 1.479 59.697 58.200 0.030 0.000 0.999 98 S CB -0.371 62.818 63.200 -0.017 0.000 0.844 98 S HN 0.302 nan 8.310 nan 0.000 0.459 99 M N 0.882 120.550 119.600 0.114 0.000 2.108 99 M HA -0.071 4.407 4.480 -0.003 0.000 0.261 99 M C 2.610 179.009 176.300 0.165 0.000 1.066 99 M CA 2.207 57.609 55.300 0.171 0.000 1.107 99 M CB -0.483 32.153 32.600 0.058 0.000 1.356 99 M HN 0.484 nan 8.290 nan 0.000 0.406 100 M N -0.568 119.082 119.600 0.084 0.000 2.132 100 M HA -0.162 4.316 4.480 -0.003 0.000 0.263 100 M C 2.061 178.454 176.300 0.154 0.000 1.065 100 M CA 1.675 57.037 55.300 0.102 0.000 1.122 100 M CB -0.060 32.589 32.600 0.083 0.000 1.365 100 M HN 0.120 nan 8.290 nan 0.000 0.411 101 S N 0.553 116.343 115.700 0.151 0.000 2.365 101 S HA -0.156 4.312 4.470 -0.003 0.000 0.225 101 S C 1.833 176.504 174.600 0.118 0.000 1.039 101 S CA 1.723 60.022 58.200 0.165 0.000 1.033 101 S CB -0.606 62.648 63.200 0.090 0.000 0.887 101 S HN 0.460 nan 8.310 nan 0.000 0.447 102 V N 1.429 121.406 119.914 0.104 0.000 2.261 102 V HA -0.230 3.888 4.120 -0.003 0.000 0.246 102 V C 2.572 178.739 176.094 0.120 0.000 1.047 102 V CA 2.172 64.530 62.300 0.097 0.000 1.015 102 V CB -0.786 31.119 31.823 0.136 0.000 0.642 102 V HN 0.393 nan 8.190 nan 0.000 0.446 103 Q N 0.195 120.098 119.800 0.171 0.000 2.061 103 Q HA -0.176 4.162 4.340 -0.003 0.000 0.204 103 Q C 2.302 178.358 176.000 0.093 0.000 0.984 103 Q CA 2.565 58.467 55.803 0.164 0.000 0.846 103 Q CB -0.290 28.604 28.738 0.259 0.000 0.902 103 Q HN 0.666 nan 8.270 nan 0.000 0.421 104 S N -0.913 114.824 115.700 0.061 0.000 2.325 104 S HA -0.007 4.461 4.470 -0.003 0.000 0.214 104 S C 2.034 176.610 174.600 -0.040 0.000 1.031 104 S CA 1.066 59.239 58.200 -0.045 0.000 0.972 104 S CB -0.278 62.831 63.200 -0.153 0.000 0.908 104 S HN 0.324 nan 8.310 nan 0.000 0.453 105 S N 1.101 116.818 115.700 0.028 0.000 2.439 105 S HA 0.283 4.751 4.470 -0.003 0.000 0.224 105 S C 1.557 176.184 174.600 0.045 0.000 1.029 105 S CA 0.413 58.650 58.200 0.062 0.000 0.946 105 S CB -0.090 63.210 63.200 0.168 0.000 0.797 105 S HN 0.283 nan 8.310 nan 0.000 0.504 106 L N 0.444 121.669 121.223 0.003 0.000 2.554 106 L HA 0.226 4.564 4.340 -0.003 0.000 0.225 106 L C 1.250 178.267 176.870 0.245 0.000 1.104 106 L CA 0.204 55.004 54.840 -0.067 0.000 0.866 106 L CB 0.149 41.974 42.059 -0.391 0.000 1.047 106 L HN 0.179 nan 8.230 nan 0.000 0.468 107 V N -1.601 118.419 119.914 0.176 0.000 3.054 107 V HA 0.036 4.154 4.120 -0.003 0.000 0.227 107 V C 1.995 178.166 176.094 0.127 0.000 1.252 107 V CA 0.379 62.782 62.300 0.172 0.000 1.279 107 V CB 0.238 32.131 31.823 0.116 0.000 1.118 107 V HN 0.140 nan 8.190 nan 0.000 0.504 108 M N 0.110 119.762 119.600 0.088 0.000 2.132 108 M HA -0.125 4.353 4.480 -0.003 0.000 0.263 108 M C 2.200 178.542 176.300 0.070 0.000 1.065 108 M CA 1.609 56.946 55.300 0.062 0.000 1.122 108 M CB -0.400 32.205 32.600 0.007 0.000 1.365 108 M HN 0.232 nan 8.290 nan 0.000 0.411 109 V N 1.107 121.058 119.914 0.061 0.000 2.287 109 V HA -0.180 3.938 4.120 -0.003 0.000 0.248 109 V C -0.587 175.554 176.094 0.079 0.000 1.053 109 V CA 2.098 64.443 62.300 0.074 0.000 1.027 109 V CB -1.986 29.879 31.823 0.070 0.000 0.646 109 V HN 0.291 nan 8.190 nan 0.000 0.447 110 P HA -0.120 nan 4.420 nan 0.000 0.217 110 P C 1.825 179.215 177.300 0.149 0.000 1.150 110 P CA 1.579 64.842 63.100 0.271 0.000 0.832 110 P CB -0.021 32.032 31.700 0.587 0.000 0.787 111 I N -1.727 118.912 120.570 0.115 0.000 2.315 111 I HA -0.215 3.953 4.170 -0.003 0.000 0.248 111 I C 2.457 178.582 176.117 0.013 0.000 1.117 111 I CA 1.238 62.576 61.300 0.064 0.000 1.404 111 I CB -0.605 37.431 38.000 0.060 0.000 1.071 111 I HN -0.173 nan 8.210 nan 0.000 0.419 112 F N 1.881 121.747 119.950 -0.141 0.000 2.146 112 F HA -0.170 4.354 4.527 -0.004 0.000 0.298 112 F C 2.493 178.157 175.800 -0.226 0.000 1.096 112 F CA 1.588 59.459 58.000 -0.215 0.000 1.275 112 F CB -0.082 38.801 39.000 -0.195 0.000 1.008 112 F HN -0.034 nan 8.300 nan 0.000 0.480 113 E N -0.468 119.500 120.200 -0.386 0.000 2.112 113 E HA -0.085 4.263 4.350 -0.003 0.000 0.190 113 E C 1.567 177.839 176.600 -0.547 0.000 0.979 113 E CA 1.119 57.108 56.400 -0.685 0.000 0.814 113 E CB -0.318 28.719 29.700 -1.105 0.000 0.762 113 E HN 0.464 nan 8.360 nan 0.000 0.460 114 F N -0.427 119.540 119.950 0.029 0.000 2.746 114 F HA 0.340 4.865 4.527 -0.004 0.000 0.320 114 F C 1.270 177.132 175.800 0.104 0.000 1.097 114 F CA -0.430 57.626 58.000 0.094 0.000 1.195 114 F CB -0.030 39.041 39.000 0.118 0.000 1.056 114 F HN -0.191 nan 8.300 nan 0.000 0.562 115 G N 0.404 109.302 108.800 0.162 0.000 2.528 115 G HA2 0.416 4.374 3.960 -0.003 0.000 0.289 115 G HA3 0.416 4.374 3.960 -0.003 0.000 0.289 115 G C 0.054 175.043 174.900 0.148 0.000 1.192 115 G CA -0.254 44.907 45.100 0.103 0.000 0.921 115 G HN 0.188 nan 8.290 nan 0.000 0.512 116 S N -0.412 115.346 115.700 0.095 0.000 2.624 116 S HA 0.142 4.610 4.470 -0.003 0.000 0.263 116 S C 0.635 175.290 174.600 0.093 0.000 1.287 116 S CA -0.098 58.175 58.200 0.122 0.000 0.990 116 S CB 1.325 64.567 63.200 0.071 0.000 0.950 116 S HN 0.450 nan 8.310 nan 0.000 0.561 117 D N 1.187 121.646 120.400 0.099 0.000 2.144 117 D HA 0.007 4.645 4.640 -0.003 0.000 0.199 117 D C 2.184 178.550 176.300 0.111 0.000 0.984 117 D CA 1.715 55.776 54.000 0.101 0.000 0.834 117 D CB -0.710 40.154 40.800 0.108 0.000 0.955 117 D HN 0.683 nan 8.370 nan 0.000 0.465 118 A N 0.489 123.367 122.820 0.097 0.000 1.883 118 A HA -0.272 4.046 4.320 -0.003 0.000 0.217 118 A C 2.097 179.747 177.584 0.110 0.000 1.186 118 A CA 1.675 53.767 52.037 0.091 0.000 0.624 118 A CB -0.682 18.365 19.000 0.079 0.000 0.822 118 A HN 0.235 nan 8.150 nan 0.000 0.444 119 Q N -0.432 119.458 119.800 0.149 0.000 2.084 119 Q HA -0.171 4.167 4.340 -0.003 0.000 0.202 119 Q C 2.131 178.284 176.000 0.255 0.000 0.978 119 Q CA 1.754 57.724 55.803 0.278 0.000 0.844 119 Q CB -0.192 28.686 28.738 0.234 0.000 0.898 119 Q HN 0.649 nan 8.270 nan 0.000 0.426 120 K N 0.741 121.200 120.400 0.099 0.000 2.057 120 K HA -0.176 4.142 4.320 -0.003 0.000 0.207 120 K C 1.932 178.578 176.600 0.076 0.000 1.049 120 K CA 1.392 57.651 56.287 -0.046 0.000 0.931 120 K CB -0.015 32.263 32.500 -0.370 0.000 0.714 120 K HN 0.242 nan 8.250 nan 0.000 0.440 121 E N 0.665 120.965 120.200 0.168 0.000 2.150 121 E HA -0.171 4.177 4.350 -0.003 0.000 0.193 121 E C 1.989 178.635 176.600 0.077 0.000 0.985 121 E CA 0.961 57.478 56.400 0.194 0.000 0.814 121 E CB 0.119 29.912 29.700 0.155 0.000 0.752 121 E HN 0.200 nan 8.360 nan 0.000 0.466 122 K N -0.044 120.361 120.400 0.008 0.000 2.021 122 K HA -0.106 4.212 4.320 -0.003 0.000 0.205 122 K C 1.605 178.110 176.600 -0.159 0.000 1.047 122 K CA 1.099 57.289 56.287 -0.162 0.000 0.943 122 K CB 0.050 32.325 32.500 -0.374 0.000 0.725 122 K HN 0.073 nan 8.250 nan 0.000 0.439 123 Y N 0.714 121.136 120.300 0.202 0.000 2.301 123 Y HA 0.058 4.606 4.550 -0.003 0.000 0.295 123 Y C 1.986 177.984 175.900 0.163 0.000 1.119 123 Y CA 0.481 58.751 58.100 0.283 0.000 1.162 123 Y CB -0.080 38.523 38.460 0.239 0.000 1.046 123 Y HN -0.053 nan 8.280 nan 0.000 0.538 124 L N 0.107 121.471 121.223 0.236 0.000 2.046 124 L HA -0.133 4.205 4.340 -0.003 0.000 0.208 124 L C -0.569 176.363 176.870 0.104 0.000 1.077 124 L CA 1.146 56.079 54.840 0.155 0.000 0.747 124 L CB -1.648 40.474 42.059 0.106 0.000 0.896 124 L HN 0.171 nan 8.230 nan 0.000 0.432 125 P HA -0.149 nan 4.420 nan 0.000 0.218 125 P C 1.142 178.398 177.300 -0.073 0.000 1.149 125 P CA 1.163 64.264 63.100 0.001 0.000 0.817 125 P CB 0.010 31.695 31.700 -0.025 0.000 0.785 126 K N -0.519 119.796 120.400 -0.141 0.000 2.116 126 K HA 0.080 4.398 4.320 -0.003 0.000 0.203 126 K C 2.130 178.708 176.600 -0.036 0.000 1.052 126 K CA 0.883 57.004 56.287 -0.277 0.000 0.952 126 K CB -1.131 30.866 32.500 -0.839 0.000 0.729 126 K HN 0.256 nan 8.250 nan 0.000 0.446 127 L N 0.933 122.221 121.223 0.108 0.000 2.093 127 L HA -0.077 4.261 4.340 -0.003 0.000 0.208 127 L C 2.535 179.456 176.870 0.085 0.000 1.085 127 L CA 1.098 56.028 54.840 0.149 0.000 0.755 127 L CB -0.618 41.548 42.059 0.177 0.000 0.904 127 L HN 0.080 nan 8.230 nan 0.000 0.435 128 A N -0.002 122.844 122.820 0.043 0.000 1.972 128 A HA -0.190 4.128 4.320 -0.003 0.000 0.219 128 A C 2.353 179.937 177.584 0.000 0.000 1.169 128 A CA 2.108 54.152 52.037 0.012 0.000 0.635 128 A CB -0.827 18.171 19.000 -0.003 0.000 0.810 128 A HN 0.512 nan 8.150 nan 0.000 0.446 129 T N -4.737 109.812 114.554 -0.009 0.000 3.081 129 T HA 0.384 4.732 4.350 -0.003 0.000 0.255 129 T C 1.491 176.204 174.700 0.022 0.000 1.113 129 T CA 1.094 63.184 62.100 -0.017 0.000 1.082 129 T CB 0.074 68.913 68.868 -0.050 0.000 0.939 129 T HN 1.652 nan 8.240 nan 0.000 0.506 130 G N 1.742 110.584 108.800 0.070 0.000 2.179 130 G HA2 -0.371 3.587 3.960 -0.003 0.000 0.260 130 G HA3 -0.371 3.587 3.960 -0.003 0.000 0.260 130 G C 0.667 175.632 174.900 0.108 0.000 0.977 130 G CA 0.761 45.949 45.100 0.147 0.000 0.641 130 G HN 0.684 nan 8.290 nan 0.000 0.533 131 E N -1.170 119.051 120.200 0.035 0.000 2.085 131 E HA -0.106 4.242 4.350 -0.003 0.000 0.194 131 E C 0.487 177.180 176.600 0.154 0.000 0.994 131 E CA 0.939 57.340 56.400 0.001 0.000 0.801 131 E CB 0.011 29.605 29.700 -0.177 0.000 0.743 131 E HN 0.491 nan 8.360 nan 0.000 0.453 132 W N 0.582 121.879 121.300 -0.004 0.000 2.573 132 W HA 0.504 5.162 4.660 -0.004 0.000 0.326 132 W C -0.345 176.109 176.519 -0.108 0.000 1.049 132 W CA -1.257 56.069 57.345 -0.031 0.000 1.220 132 W CB 0.747 30.223 29.460 0.028 0.000 1.373 132 W HN -0.043 nan 8.180 nan 0.000 0.507 133 I N 2.722 123.280 120.570 -0.020 0.000 2.359 133 I HA 0.540 4.708 4.170 -0.003 0.000 0.294 133 I C 0.896 176.855 176.117 -0.262 0.000 0.987 133 I CA -0.491 60.609 61.300 -0.333 0.000 1.225 133 I CB 1.228 38.828 38.000 -0.666 0.000 1.366 133 I HN 0.402 nan 8.210 nan 0.000 0.466 134 G N 4.275 112.956 108.800 -0.199 0.000 2.441 134 G HA2 0.650 4.608 3.960 -0.003 0.000 0.334 134 G HA3 0.650 4.608 3.960 -0.003 0.000 0.334 134 G C -0.845 173.950 174.900 -0.176 0.000 1.161 134 G CA -0.463 44.533 45.100 -0.174 0.000 0.935 134 G HN 0.877 nan 8.290 nan 0.000 0.488 135 C N -1.096 118.083 119.300 -0.202 0.000 3.236 135 C HA 0.877 5.335 4.460 -0.003 0.000 0.312 135 C C -1.212 173.863 174.990 0.141 0.000 1.374 135 C CA -1.503 57.495 59.018 -0.033 0.000 1.455 135 C CB 1.001 28.668 27.740 -0.122 0.000 1.834 135 C HN 0.764 nan 8.230 nan 0.000 0.460 136 F N 1.128 121.130 119.950 0.087 0.000 2.539 136 F HA 0.669 5.194 4.527 -0.004 0.000 0.328 136 F C 0.114 176.055 175.800 0.234 0.000 1.148 136 F CA -0.089 58.020 58.000 0.182 0.000 0.940 136 F CB 1.450 40.592 39.000 0.236 0.000 1.194 136 F HN 1.109 nan 8.300 nan 0.000 0.438 137 G N 6.533 115.316 108.800 -0.030 0.000 2.603 137 G HA2 0.452 4.410 3.960 -0.003 0.000 0.324 137 G HA3 0.452 4.410 3.960 -0.003 0.000 0.324 137 G C -0.650 174.254 174.900 0.007 0.000 1.178 137 G CA -0.287 44.838 45.100 0.041 0.000 1.023 137 G HN 0.754 nan 8.290 nan 0.000 0.482 138 L N 2.594 123.861 121.223 0.075 0.000 2.638 138 L HA 0.368 4.706 4.340 -0.003 0.000 0.195 138 L C 1.615 178.576 176.870 0.152 0.000 1.065 138 L CA 0.981 55.889 54.840 0.113 0.000 0.859 138 L CB 0.091 42.208 42.059 0.097 0.000 1.269 138 L HN 0.426 nan 8.230 nan 0.000 0.484 139 T N -0.136 114.543 114.554 0.207 0.000 2.901 139 T HA 0.334 4.682 4.350 -0.003 0.000 0.301 139 T C -0.036 174.753 174.700 0.149 0.000 1.012 139 T CA -0.430 61.784 62.100 0.190 0.000 1.135 139 T CB 0.569 69.584 68.868 0.244 0.000 0.936 139 T HN 0.345 nan 8.240 nan 0.000 0.539 140 E N 3.023 123.293 120.200 0.116 0.000 2.235 140 E HA 0.282 4.630 4.350 -0.003 0.000 0.265 140 E C -1.628 175.023 176.600 0.085 0.000 0.940 140 E CA -2.741 53.708 56.400 0.082 0.000 0.819 140 E CB 1.731 31.465 29.700 0.056 0.000 1.206 140 E HN 0.410 nan 8.360 nan 0.000 0.409 141 P HA -0.148 nan 4.420 nan 0.000 0.225 141 P C -0.498 176.837 177.300 0.058 0.000 1.148 141 P CA 0.856 63.992 63.100 0.059 0.000 0.779 141 P CB 0.100 31.810 31.700 0.018 0.000 0.780 150 M N 2.173 121.777 119.600 0.006 0.000 2.248 150 M HA 0.248 4.726 4.480 -0.003 0.000 0.345 150 M C 0.122 176.428 176.300 0.009 0.000 1.243 150 M CA 0.353 55.663 55.300 0.016 0.000 1.090 150 M CB 0.763 33.377 32.600 0.023 0.000 1.683 150 M HN 0.477 nan 8.290 nan 0.000 0.450 151 V N 2.292 122.211 119.914 0.009 0.000 3.379 151 V HA 0.025 4.143 4.120 -0.003 0.000 0.249 151 V C 0.684 176.773 176.094 -0.008 0.000 1.184 151 V CA 0.648 62.948 62.300 -0.000 0.000 1.106 151 V CB 0.747 32.570 31.823 -0.001 0.000 0.826 151 V HN 0.906 nan 8.190 nan 0.000 0.465 152 T N 2.851 117.402 114.554 -0.007 0.000 2.902 152 T HA 0.244 4.592 4.350 -0.003 0.000 0.301 152 T C 0.017 174.694 174.700 -0.038 0.000 1.012 152 T CA 0.571 62.654 62.100 -0.029 0.000 1.151 152 T CB 0.311 69.163 68.868 -0.025 0.000 0.946 152 T HN 0.376 nan 8.240 nan 0.000 0.542 153 R N 1.362 121.820 120.500 -0.070 0.000 2.621 153 R HA 0.628 4.966 4.340 -0.003 0.000 0.284 153 R C -1.328 174.893 176.300 -0.132 0.000 0.998 153 R CA -0.707 55.352 56.100 -0.068 0.000 0.895 153 R CB 1.270 31.548 30.300 -0.037 0.000 1.195 153 R HN 0.684 nan 8.270 nan 0.000 0.450 154 A N 4.422 127.151 122.820 -0.151 0.000 2.290 154 A HA 0.573 4.891 4.320 -0.003 0.000 0.310 154 A C -0.604 176.977 177.584 -0.005 0.000 1.202 154 A CA -0.717 51.199 52.037 -0.201 0.000 0.837 154 A CB 0.722 19.458 19.000 -0.440 0.000 1.139 154 A HN 0.765 nan 8.150 nan 0.000 0.509 155 R N 2.185 122.702 120.500 0.029 0.000 2.494 155 R HA 0.312 4.650 4.340 -0.003 0.000 0.305 155 R C -0.636 175.735 176.300 0.118 0.000 0.959 155 R CA -0.808 55.334 56.100 0.070 0.000 0.864 155 R CB 2.029 32.344 30.300 0.025 0.000 1.159 155 R HN 0.679 nan 8.270 nan 0.000 0.446 156 K N 2.532 123.001 120.400 0.114 0.000 2.451 156 K HA 0.123 4.441 4.320 -0.003 0.000 0.280 156 K C 0.026 176.606 176.600 -0.032 0.000 1.020 156 K CA 0.143 56.431 56.287 0.002 0.000 1.008 156 K CB 0.685 33.187 32.500 0.002 0.000 0.917 156 K HN 0.434 nan 8.250 nan 0.000 0.478 157 V N 1.358 121.225 119.914 -0.077 0.000 3.160 157 V HA 0.527 4.645 4.120 -0.003 0.000 0.310 157 V C -2.744 173.336 176.094 -0.023 0.000 1.181 157 V CA -2.760 59.533 62.300 -0.012 0.000 1.047 157 V CB 1.430 33.292 31.823 0.065 0.000 1.068 157 V HN 0.567 nan 8.190 nan 0.000 0.441 158 P HA 0.372 nan 4.420 nan 0.000 0.263 158 P C 0.929 178.259 177.300 0.050 0.000 1.195 158 P CA 1.890 64.985 63.100 -0.009 0.000 0.762 158 P CB 0.619 32.304 31.700 -0.025 0.000 0.799 159 G N 1.869 110.696 108.800 0.044 0.000 2.241 159 G HA2 -0.045 3.913 3.960 -0.003 0.000 0.244 159 G HA3 -0.045 3.913 3.960 -0.003 0.000 0.244 159 G C 0.485 175.470 174.900 0.141 0.000 0.998 159 G CA 0.246 45.431 45.100 0.141 0.000 0.621 159 G HN 0.982 nan 8.290 nan 0.000 0.519 160 G N -1.378 107.405 108.800 -0.028 0.000 2.609 160 G HA2 0.556 4.514 3.960 -0.003 0.000 0.082 160 G HA3 0.556 4.514 3.960 -0.003 0.000 0.082 160 G C -1.290 173.174 174.900 -0.727 0.000 1.075 160 G CA 0.192 45.042 45.100 -0.418 0.000 1.172 160 G HN 0.907 nan 8.290 nan 0.000 0.532 161 Y N -0.234 119.957 120.300 -0.181 0.000 2.534 161 Y HA 0.759 5.307 4.550 -0.003 0.000 0.345 161 Y C 0.044 175.845 175.900 -0.165 0.000 1.031 161 Y CA -0.699 57.323 58.100 -0.130 0.000 1.022 161 Y CB 2.593 40.970 38.460 -0.139 0.000 1.292 161 Y HN 0.500 nan 8.280 nan 0.000 0.459 162 S N 2.539 118.269 115.700 0.049 0.000 2.530 162 S HA 0.698 5.166 4.470 -0.003 0.000 0.322 162 S C -1.519 173.025 174.600 -0.094 0.000 1.085 162 S CA -0.434 57.772 58.200 0.010 0.000 1.096 162 S CB 0.056 63.288 63.200 0.054 0.000 0.988 162 S HN 0.484 nan 8.310 nan 0.000 0.466 163 L N 4.088 125.211 121.223 -0.167 0.000 2.307 163 L HA 0.624 4.962 4.340 -0.003 0.000 0.284 163 L C -0.056 176.725 176.870 -0.149 0.000 1.023 163 L CA 0.159 54.858 54.840 -0.235 0.000 0.810 163 L CB 1.873 43.710 42.059 -0.370 0.000 1.231 163 L HN 0.599 nan 8.230 nan 0.000 0.423 164 S N 1.047 116.672 115.700 -0.125 0.000 2.547 164 S HA 0.965 5.432 4.470 -0.003 0.000 0.281 164 S C -0.108 174.444 174.600 -0.081 0.000 1.118 164 S CA -0.236 57.910 58.200 -0.090 0.000 0.947 164 S CB 1.997 65.159 63.200 -0.063 0.000 1.053 164 S HN 1.032 nan 8.310 nan 0.000 0.482 165 G N 1.034 109.792 108.800 -0.069 0.000 2.352 165 G HA2 0.438 4.396 3.960 -0.003 0.000 0.283 165 G HA3 0.438 4.396 3.960 -0.003 0.000 0.283 165 G C -1.496 173.375 174.900 -0.049 0.000 1.308 165 G CA -0.231 44.838 45.100 -0.052 0.000 0.892 165 G HN 0.887 nan 8.290 nan 0.000 0.504 166 S N -0.679 115.002 115.700 -0.032 0.000 2.546 166 S HA 0.707 5.175 4.470 -0.003 0.000 0.272 166 S C -1.348 173.250 174.600 -0.002 0.000 1.140 166 S CA -0.684 57.500 58.200 -0.026 0.000 0.920 166 S CB 1.457 64.640 63.200 -0.029 0.000 1.083 166 S HN 0.656 nan 8.310 nan 0.000 0.476 167 K N 2.403 122.807 120.400 0.008 0.000 2.318 167 K HA 0.613 4.931 4.320 -0.003 0.000 0.249 167 K C -0.871 175.751 176.600 0.036 0.000 0.942 167 K CA -0.774 55.541 56.287 0.047 0.000 0.808 167 K CB 1.768 34.313 32.500 0.076 0.000 1.189 167 K HN 0.648 nan 8.250 nan 0.000 0.428 168 M N 0.636 120.275 119.600 0.066 0.000 2.530 168 M HA 0.348 4.826 4.480 -0.003 0.000 0.307 168 M C -1.420 174.971 176.300 0.153 0.000 1.161 168 M CA 0.046 55.336 55.300 -0.017 0.000 0.903 168 M CB 1.064 33.634 32.600 -0.049 0.000 1.711 168 M HN 0.616 nan 8.290 nan 0.000 0.451 169 W N 4.461 125.816 121.300 0.091 0.000 5.324 169 W HA -0.153 4.506 4.660 -0.003 0.000 0.404 169 W C -0.980 175.671 176.519 0.219 0.000 1.566 169 W CA -0.267 57.158 57.345 0.132 0.000 0.927 169 W CB -1.523 27.983 29.460 0.076 0.000 2.757 169 W HN 0.365 nan 8.180 nan 0.000 1.382 170 I N 1.201 121.960 120.570 0.314 0.000 2.306 170 I HA 0.143 4.311 4.170 -0.003 0.000 0.288 170 I C 1.137 177.399 176.117 0.243 0.000 1.036 170 I CA -0.539 60.933 61.300 0.287 0.000 1.221 170 I CB 0.087 38.217 38.000 0.217 0.000 1.385 170 I HN -0.133 nan 8.210 nan 0.000 0.472 171 T N 7.205 121.916 114.554 0.262 0.000 2.902 171 T HA 0.066 4.414 4.350 -0.003 0.000 0.301 171 T C 0.995 175.786 174.700 0.152 0.000 1.012 171 T CA 0.308 62.529 62.100 0.202 0.000 1.151 171 T CB 0.172 69.139 68.868 0.165 0.000 0.946 171 T HN 0.612 nan 8.240 nan 0.000 0.542 172 N N 0.250 119.031 118.700 0.135 0.000 2.967 172 N HA -0.239 4.499 4.740 -0.003 0.000 0.218 172 N C 1.584 177.085 175.510 -0.015 0.000 0.870 172 N CA 1.594 54.686 53.050 0.070 0.000 1.030 172 N CB -1.744 36.759 38.487 0.026 0.000 1.027 172 N HN 0.748 nan 8.380 nan 0.000 0.603 173 S N 0.130 115.846 115.700 0.028 0.000 2.370 173 S HA -0.038 4.430 4.470 -0.003 0.000 0.226 173 S C -0.901 173.751 174.600 0.088 0.000 1.033 173 S CA 1.504 59.729 58.200 0.041 0.000 1.011 173 S CB -1.010 62.289 63.200 0.166 0.000 0.852 173 S HN 0.253 nan 8.310 nan 0.000 0.457 174 P HA 0.144 nan 4.420 nan 0.000 0.230 174 P C 1.155 178.492 177.300 0.062 0.000 1.158 174 P CA 0.709 63.853 63.100 0.074 0.000 0.769 174 P CB -0.291 31.436 31.700 0.045 0.000 0.807 175 I N -6.550 114.030 120.570 0.017 0.000 4.081 175 I HA 0.476 4.644 4.170 -0.003 0.000 0.333 175 I C 0.494 176.544 176.117 -0.112 0.000 1.413 175 I CA -0.746 60.545 61.300 -0.015 0.000 1.110 175 I CB 0.135 38.139 38.000 0.006 0.000 1.082 175 I HN -0.302 nan 8.210 nan 0.000 0.402 176 A N 1.377 124.083 122.820 -0.189 0.000 2.371 176 A HA 0.291 4.609 4.320 -0.003 0.000 0.257 176 A C 0.458 177.869 177.584 -0.289 0.000 1.089 176 A CA -0.152 51.633 52.037 -0.420 0.000 0.794 176 A CB 0.329 18.780 19.000 -0.915 0.000 1.029 176 A HN 0.392 nan 8.150 nan 0.000 0.488 177 D N 0.255 120.474 120.400 -0.301 0.000 2.379 177 D HA 0.114 4.752 4.640 -0.003 0.000 0.218 177 D C -0.193 175.951 176.300 -0.260 0.000 1.006 177 D CA 1.027 54.874 54.000 -0.255 0.000 0.893 177 D CB 0.515 41.071 40.800 -0.406 0.000 1.019 177 D HN 0.243 nan 8.370 nan 0.000 0.503 178 V N 1.562 121.272 119.914 -0.342 0.000 2.487 178 V HA 0.335 4.453 4.120 -0.003 0.000 0.298 178 V C -0.935 174.962 176.094 -0.329 0.000 1.028 178 V CA -0.650 61.519 62.300 -0.218 0.000 0.860 178 V CB 1.628 33.362 31.823 -0.148 0.000 0.991 178 V HN -0.088 nan 8.190 nan 0.000 0.427 179 F N 3.420 123.270 119.950 -0.166 0.000 2.427 179 F HA 0.547 5.072 4.527 -0.004 0.000 0.348 179 F C 0.012 175.707 175.800 -0.176 0.000 1.125 179 F CA -0.994 56.931 58.000 -0.125 0.000 0.989 179 F CB 1.962 40.893 39.000 -0.115 0.000 1.165 179 F HN 0.163 nan 8.300 nan 0.000 0.442 180 V N 5.186 125.079 119.914 -0.034 0.000 2.334 180 V HA 0.357 4.475 4.120 -0.003 0.000 0.267 180 V C -0.264 175.614 176.094 -0.360 0.000 1.040 180 V CA -0.558 61.617 62.300 -0.210 0.000 0.866 180 V CB 1.075 32.824 31.823 -0.124 0.000 1.019 180 V HN 0.499 nan 8.190 nan 0.000 0.468 181 V N 4.562 124.226 119.914 -0.416 0.000 2.495 181 V HA 0.474 4.592 4.120 -0.003 0.000 0.298 181 V C -0.823 174.991 176.094 -0.466 0.000 1.031 181 V CA -0.872 61.225 62.300 -0.337 0.000 0.871 181 V CB 1.912 33.652 31.823 -0.139 0.000 0.988 181 V HN 0.882 nan 8.190 nan 0.000 0.432 182 W N 3.421 124.672 121.300 -0.082 0.000 2.335 182 W HA 0.760 5.419 4.660 -0.003 0.000 0.307 182 W C 0.186 176.709 176.519 0.008 0.000 1.117 182 W CA -0.165 57.154 57.345 -0.045 0.000 1.228 182 W CB 1.492 30.867 29.460 -0.142 0.000 1.240 182 W HN 0.707 nan 8.180 nan 0.000 0.468 183 A N 3.065 126.057 122.820 0.286 0.000 2.556 183 A HA 0.668 4.986 4.320 -0.003 0.000 0.294 183 A C -0.878 176.812 177.584 0.177 0.000 1.091 183 A CA -1.213 50.917 52.037 0.154 0.000 0.704 183 A CB 1.353 20.328 19.000 -0.041 0.000 1.300 183 A HN 0.537 nan 8.150 nan 0.000 0.406 184 K N 0.334 120.782 120.400 0.081 0.000 2.298 184 K HA 0.420 4.738 4.320 -0.003 0.000 0.280 184 K C -1.325 175.317 176.600 0.070 0.000 1.032 184 K CA -0.273 56.052 56.287 0.063 0.000 0.958 184 K CB 1.110 33.626 32.500 0.026 0.000 0.978 184 K HN 0.448 nan 8.250 nan 0.000 0.472 185 L N 2.901 124.171 121.223 0.079 0.000 2.372 185 L HA 0.255 4.593 4.340 -0.003 0.000 0.274 185 L C -1.190 175.716 176.870 0.061 0.000 0.988 185 L CA -0.471 54.423 54.840 0.092 0.000 0.833 185 L CB 1.527 43.663 42.059 0.128 0.000 1.236 185 L HN 0.451 nan 8.230 nan 0.000 0.410 186 D N 4.289 124.724 120.400 0.058 0.000 2.339 186 D HA 0.328 4.966 4.640 -0.003 0.000 0.241 186 D C -0.859 175.476 176.300 0.058 0.000 1.183 186 D CA 0.399 54.425 54.000 0.043 0.000 0.859 186 D CB 0.599 41.417 40.800 0.031 0.000 1.067 186 D HN 0.681 nan 8.370 nan 0.000 0.484 187 E N 2.935 123.165 120.200 0.050 0.000 2.304 187 E HA 0.182 4.530 4.350 -0.003 0.000 0.277 187 E C -0.887 175.735 176.600 0.035 0.000 0.898 187 E CA -0.655 55.780 56.400 0.058 0.000 0.764 187 E CB 0.807 30.558 29.700 0.084 0.000 1.216 187 E HN 0.214 nan 8.360 nan 0.000 0.419 188 D N 3.257 123.675 120.400 0.031 0.000 2.701 188 D HA -0.225 4.413 4.640 -0.003 0.000 0.235 188 D C 0.714 177.023 176.300 0.015 0.000 1.155 188 D CA 1.932 55.944 54.000 0.021 0.000 0.649 188 D CB -1.196 39.616 40.800 0.020 0.000 1.050 188 D HN 0.978 nan 8.370 nan 0.000 0.425 189 G N -2.172 106.636 108.800 0.014 0.000 2.176 189 G HA2 -0.154 3.803 3.960 -0.003 0.000 0.253 189 G HA3 -0.154 3.803 3.960 -0.003 0.000 0.253 189 G C 0.430 175.334 174.900 0.007 0.000 0.979 189 G CA 1.058 46.164 45.100 0.009 0.000 0.641 189 G HN 1.002 nan 8.290 nan 0.000 0.530 190 R N -0.211 120.294 120.500 0.008 0.000 2.686 190 R HA 0.744 5.082 4.340 -0.003 0.000 0.286 190 R C -0.937 175.366 176.300 0.005 0.000 0.969 190 R CA -0.046 56.055 56.100 0.002 0.000 0.898 190 R CB 1.274 31.572 30.300 -0.003 0.000 1.183 190 R HN 0.321 nan 8.270 nan 0.000 0.456 191 D N 1.324 121.725 120.400 0.000 0.000 2.392 191 D HA 0.344 4.982 4.640 -0.003 0.000 0.228 191 D C -0.839 175.457 176.300 -0.007 0.000 1.074 191 D CA 0.070 54.072 54.000 0.003 0.000 0.838 191 D CB 0.922 41.723 40.800 0.002 0.000 1.067 191 D HN 0.560 nan 8.370 nan 0.000 0.511 192 E N 2.180 122.377 120.200 -0.005 0.000 2.317 192 E HA 0.438 4.786 4.350 -0.003 0.000 0.270 192 E C -0.232 176.363 176.600 -0.009 0.000 0.885 192 E CA -0.911 55.476 56.400 -0.022 0.000 0.760 192 E CB 2.186 31.865 29.700 -0.036 0.000 1.227 192 E HN 0.370 nan 8.360 nan 0.000 0.434 193 I N 2.884 123.439 120.570 -0.025 0.000 2.533 193 I HA 0.130 4.298 4.170 -0.003 0.000 0.284 193 I C 0.207 176.340 176.117 0.026 0.000 1.109 193 I CA 0.054 61.364 61.300 0.018 0.000 1.412 193 I CB 0.033 38.012 38.000 -0.034 0.000 1.396 193 I HN 0.202 nan 8.210 nan 0.000 0.543 194 R N 4.366 124.906 120.500 0.066 0.000 2.854 194 R HA 0.613 4.951 4.340 -0.003 0.000 0.271 194 R C -0.311 175.881 176.300 -0.180 0.000 0.994 194 R CA -0.990 55.028 56.100 -0.136 0.000 0.945 194 R CB 1.800 31.845 30.300 -0.425 0.000 1.194 194 R HN 0.720 nan 8.270 nan 0.000 0.476 195 G N 0.999 109.484 108.800 -0.525 0.000 2.356 195 G HA2 0.649 4.607 3.960 -0.003 0.000 0.322 195 G HA3 0.649 4.607 3.960 -0.003 0.000 0.322 195 G C -1.139 173.147 174.900 -1.022 0.000 1.125 195 G CA -0.271 44.228 45.100 -1.001 0.000 0.885 195 G HN 0.257 nan 8.290 nan 0.000 0.467 196 F N 0.735 120.333 119.950 -0.585 0.000 2.540 196 F HA 0.474 4.998 4.527 -0.003 0.000 0.317 196 F C 0.200 175.772 175.800 -0.381 0.000 1.104 196 F CA -0.809 56.942 58.000 -0.415 0.000 0.913 196 F CB 2.428 41.213 39.000 -0.358 0.000 1.170 196 F HN 0.186 nan 8.300 nan 0.000 0.450 197 I N 4.668 125.147 120.570 -0.153 0.000 2.315 197 I HA 0.354 4.522 4.170 -0.003 0.000 0.291 197 I C -0.886 175.157 176.117 -0.123 0.000 1.006 197 I CA -0.447 60.722 61.300 -0.217 0.000 1.265 197 I CB 0.892 38.652 38.000 -0.399 0.000 1.387 197 I HN 0.348 nan 8.210 nan 0.000 0.475 198 L N 6.845 128.021 121.223 -0.079 0.000 2.330 198 L HA 0.574 4.912 4.340 -0.003 0.000 0.271 198 L C -0.062 176.820 176.870 0.018 0.000 1.013 198 L CA -0.322 54.479 54.840 -0.065 0.000 0.816 198 L CB 1.549 43.516 42.059 -0.152 0.000 1.287 198 L HN 0.548 nan 8.230 nan 0.000 0.435 199 E N 0.078 120.262 120.200 -0.026 0.000 2.431 199 E HA 0.390 4.738 4.350 -0.003 0.000 0.268 199 E C -0.202 176.368 176.600 -0.050 0.000 0.953 199 E CA -0.861 55.531 56.400 -0.013 0.000 0.810 199 E CB 1.604 31.269 29.700 -0.057 0.000 1.369 199 E HN 0.345 nan 8.360 nan 0.000 0.440 200 K N 0.315 120.693 120.400 -0.037 0.000 2.211 200 K HA -0.059 4.259 4.320 -0.003 0.000 0.203 200 K C 1.620 178.197 176.600 -0.038 0.000 1.050 200 K CA 1.109 57.380 56.287 -0.026 0.000 0.945 200 K CB -0.207 32.289 32.500 -0.007 0.000 0.732 200 K HN 0.629 nan 8.250 nan 0.000 0.451 201 G N 0.599 109.383 108.800 -0.026 0.000 2.776 201 G HA2 -0.159 3.799 3.960 -0.003 0.000 0.209 201 G HA3 -0.159 3.799 3.960 -0.003 0.000 0.209 201 G C 0.229 175.120 174.900 -0.015 0.000 1.145 201 G CA -0.163 44.931 45.100 -0.009 0.000 0.791 201 G HN 0.305 nan 8.290 nan 0.000 0.530 202 C N 1.465 120.737 119.300 -0.047 0.000 2.442 202 C HA 0.388 4.846 4.460 -0.003 0.000 0.362 202 C C 1.930 176.883 174.990 -0.062 0.000 1.242 202 C CA -0.791 58.198 59.018 -0.048 0.000 1.741 202 C CB -0.357 27.318 27.740 -0.108 0.000 2.378 202 C HN 0.541 nan 8.230 nan 0.000 0.549 203 K N 3.504 123.887 120.400 -0.029 0.000 2.147 203 K HA -0.051 4.267 4.320 -0.003 0.000 0.205 203 K C 1.873 178.441 176.600 -0.053 0.000 1.049 203 K CA 1.577 57.842 56.287 -0.037 0.000 0.936 203 K CB -0.038 32.447 32.500 -0.025 0.000 0.722 203 K HN 0.881 nan 8.250 nan 0.000 0.446 204 G N 0.949 109.716 108.800 -0.055 0.000 3.088 204 G HA2 0.041 3.999 3.960 -0.003 0.000 0.212 204 G HA3 0.041 3.999 3.960 -0.003 0.000 0.212 204 G C -0.086 174.747 174.900 -0.111 0.000 1.173 204 G CA -0.237 44.821 45.100 -0.069 0.000 0.779 204 G HN 0.033 nan 8.290 nan 0.000 0.540 205 L N 2.094 123.227 121.223 -0.149 0.000 2.296 205 L HA 0.703 5.041 4.340 -0.003 0.000 0.286 205 L C -0.133 176.619 176.870 -0.197 0.000 1.023 205 L CA -0.749 53.953 54.840 -0.229 0.000 0.812 205 L CB 1.848 43.685 42.059 -0.369 0.000 1.223 205 L HN 0.031 nan 8.230 nan 0.000 0.421 206 S N 3.416 119.015 115.700 -0.168 0.000 2.599 206 S HA 0.940 5.408 4.470 -0.003 0.000 0.287 206 S C -0.565 173.985 174.600 -0.082 0.000 1.105 206 S CA -0.266 57.867 58.200 -0.111 0.000 0.899 206 S CB 1.900 65.058 63.200 -0.070 0.000 1.100 206 S HN 1.091 nan 8.310 nan 0.000 0.482 207 A N 2.009 124.818 122.820 -0.019 0.000 3.370 207 A HA 0.603 4.921 4.320 -0.003 0.000 0.295 207 A C -2.901 174.699 177.584 0.026 0.000 1.030 207 A CA -1.324 50.738 52.037 0.042 0.000 0.883 207 A CB 0.112 19.223 19.000 0.184 0.000 1.191 207 A HN 0.624 nan 8.150 nan 0.000 0.507 208 P HA 0.329 nan 4.420 nan 0.000 0.271 208 P C 0.328 177.598 177.300 -0.051 0.000 1.216 208 P CA 0.340 63.429 63.100 -0.019 0.000 0.771 208 P CB 1.121 32.802 31.700 -0.032 0.000 0.864 209 A N 4.176 126.959 122.820 -0.060 0.000 2.425 209 A HA 0.372 4.690 4.320 -0.003 0.000 0.242 209 A C 0.317 177.745 177.584 -0.260 0.000 1.077 209 A CA -0.344 51.586 52.037 -0.178 0.000 0.781 209 A CB -0.300 18.548 19.000 -0.253 0.000 1.020 209 A HN 0.531 nan 8.150 nan 0.000 0.494 210 I N 1.331 121.699 120.570 -0.337 0.000 2.378 210 I HA 0.353 4.521 4.170 -0.003 0.000 0.291 210 I C -0.241 175.676 176.117 -0.333 0.000 0.992 210 I CA -0.138 60.982 61.300 -0.300 0.000 1.154 210 I CB 1.321 39.086 38.000 -0.391 0.000 1.315 210 I HN 0.760 nan 8.210 nan 0.000 0.448 211 H N 2.784 121.859 119.070 0.008 0.000 2.710 211 H HA 0.649 5.203 4.556 -0.003 0.000 0.361 211 H C 0.654 176.012 175.328 0.050 0.000 1.175 211 H CA -0.111 55.958 56.048 0.034 0.000 1.206 211 H CB 1.911 31.686 29.762 0.021 0.000 1.750 211 H HN 0.781 nan 8.280 nan 0.000 0.553 212 G N 1.079 109.991 108.800 0.187 0.000 2.140 212 G HA2 -0.246 3.712 3.960 -0.003 0.000 0.211 212 G HA3 -0.246 3.712 3.960 -0.003 0.000 0.211 212 G C -0.267 174.701 174.900 0.113 0.000 1.013 212 G CA -0.436 44.733 45.100 0.115 0.000 0.705 212 G HN 0.458 nan 8.290 nan 0.000 0.508 213 K N -0.196 120.274 120.400 0.116 0.000 2.258 213 K HA 0.425 4.743 4.320 -0.003 0.000 0.264 213 K C 1.839 178.448 176.600 0.015 0.000 1.007 213 K CA 0.106 56.458 56.287 0.108 0.000 0.941 213 K CB 1.620 34.196 32.500 0.128 0.000 0.966 213 K HN 0.512 nan 8.250 nan 0.000 0.480 214 V N -0.841 119.085 119.914 0.020 0.000 2.825 214 V HA 0.159 4.277 4.120 -0.003 0.000 0.246 214 V C 0.785 176.911 176.094 0.053 0.000 1.068 214 V CA 0.915 63.226 62.300 0.019 0.000 1.088 214 V CB -0.118 31.724 31.823 0.031 0.000 0.733 214 V HN 0.736 nan 8.190 nan 0.000 0.468 215 G N -1.382 107.456 108.800 0.062 0.000 2.630 215 G HA2 0.571 4.529 3.960 -0.003 0.000 0.296 215 G HA3 0.571 4.529 3.960 -0.003 0.000 0.296 215 G C -0.251 174.720 174.900 0.118 0.000 1.285 215 G CA -0.778 44.410 45.100 0.146 0.000 0.958 215 G HN 0.500 nan 8.290 nan 0.000 0.479 216 L N -0.952 120.379 121.223 0.181 0.000 3.843 216 L HA -0.232 4.106 4.340 -0.003 0.000 0.411 216 L C 2.119 179.024 176.870 0.057 0.000 1.205 216 L CA 0.148 55.061 54.840 0.120 0.000 0.945 216 L CB -0.858 41.266 42.059 0.108 0.000 1.929 216 L HN 0.671 nan 8.230 nan 0.000 0.934 217 R N 0.329 120.802 120.500 -0.046 0.000 2.189 217 R HA -0.026 4.312 4.340 -0.003 0.000 0.223 217 R C 2.139 178.384 176.300 -0.092 0.000 1.092 217 R CA 1.225 57.195 56.100 -0.216 0.000 0.989 217 R CB -0.082 29.762 30.300 -0.762 0.000 0.876 217 R HN 0.574 nan 8.270 nan 0.000 0.457 218 A N 0.825 123.628 122.820 -0.028 0.000 2.235 218 A HA -0.005 4.313 4.320 -0.003 0.000 0.208 218 A C 0.635 178.194 177.584 -0.041 0.000 1.172 218 A CA 0.393 52.378 52.037 -0.086 0.000 0.786 218 A CB 0.031 18.811 19.000 -0.367 0.000 0.804 218 A HN 0.257 nan 8.150 nan 0.000 0.479 219 S N -0.498 115.212 115.700 0.016 0.000 2.478 219 S HA 0.648 5.116 4.470 -0.003 0.000 0.312 219 S C -0.415 174.256 174.600 0.119 0.000 1.094 219 S CA -0.691 57.565 58.200 0.094 0.000 1.081 219 S CB 1.167 64.422 63.200 0.091 0.000 1.007 219 S HN 0.346 nan 8.310 nan 0.000 0.475 220 I N 3.982 124.640 120.570 0.147 0.000 2.529 220 I HA 0.424 4.592 4.170 -0.003 0.000 0.284 220 I C 0.050 176.237 176.117 0.116 0.000 1.082 220 I CA 0.344 61.713 61.300 0.115 0.000 1.406 220 I CB 0.927 38.998 38.000 0.118 0.000 1.405 220 I HN 1.003 nan 8.210 nan 0.000 0.548 221 T N 3.084 117.689 114.554 0.085 0.000 2.906 221 T HA 0.888 5.236 4.350 -0.003 0.000 0.295 221 T C -0.333 174.375 174.700 0.013 0.000 1.061 221 T CA -0.454 61.718 62.100 0.121 0.000 1.000 221 T CB 1.861 70.889 68.868 0.267 0.000 1.103 221 T HN 0.813 nan 8.240 nan 0.000 0.486 222 G N 0.685 109.497 108.800 0.020 0.000 2.815 222 G HA2 0.663 4.621 3.960 -0.003 0.000 0.305 222 G HA3 0.663 4.621 3.960 -0.003 0.000 0.305 222 G C -1.529 173.333 174.900 -0.064 0.000 1.277 222 G CA -0.967 44.098 45.100 -0.058 0.000 0.795 222 G HN 0.824 nan 8.290 nan 0.000 0.528 223 E N -1.073 119.087 120.200 -0.066 0.000 2.243 223 E HA 0.614 4.962 4.350 -0.003 0.000 0.260 223 E C -0.928 175.685 176.600 0.022 0.000 0.985 223 E CA -0.675 55.694 56.400 -0.051 0.000 0.858 223 E CB 2.590 32.234 29.700 -0.094 0.000 1.210 223 E HN 0.236 nan 8.360 nan 0.000 0.411 224 I N 1.595 122.179 120.570 0.024 0.000 2.410 224 I HA 0.233 4.401 4.170 -0.003 0.000 0.286 224 I C -1.044 175.050 176.117 -0.039 0.000 1.009 224 I CA -0.810 60.499 61.300 0.014 0.000 1.111 224 I CB 1.661 39.697 38.000 0.060 0.000 1.262 224 I HN 0.119 nan 8.210 nan 0.000 0.443 225 V N 7.584 127.456 119.914 -0.069 0.000 2.384 225 V HA 0.448 4.566 4.120 -0.003 0.000 0.287 225 V C -0.108 175.926 176.094 -0.100 0.000 1.020 225 V CA -0.494 61.761 62.300 -0.074 0.000 0.850 225 V CB 1.754 33.538 31.823 -0.065 0.000 0.987 225 V HN 0.474 nan 8.190 nan 0.000 0.436 226 L N 4.408 125.573 121.223 -0.096 0.000 2.319 226 L HA 0.592 4.929 4.340 -0.003 0.000 0.281 226 L C -0.737 176.080 176.870 -0.088 0.000 1.005 226 L CA -0.295 54.477 54.840 -0.113 0.000 0.828 226 L CB 1.716 43.696 42.059 -0.133 0.000 1.227 226 L HN 0.546 nan 8.230 nan 0.000 0.415 227 D N 4.714 125.067 120.400 -0.080 0.000 2.438 227 D HA 0.162 4.800 4.640 -0.003 0.000 0.257 227 D C -0.075 176.194 176.300 -0.051 0.000 1.148 227 D CA -0.288 53.676 54.000 -0.059 0.000 0.902 227 D CB 0.593 41.363 40.800 -0.051 0.000 1.062 227 D HN 0.568 nan 8.370 nan 0.000 0.518 228 E N 0.995 121.165 120.200 -0.049 0.000 2.228 228 E HA -0.209 4.139 4.350 -0.003 0.000 0.213 228 E C -0.614 175.977 176.600 -0.016 0.000 1.282 228 E CA 0.508 56.891 56.400 -0.029 0.000 0.707 228 E CB -1.166 28.524 29.700 -0.016 0.000 1.150 228 E HN 0.486 nan 8.360 nan 0.000 0.362 229 A N 1.432 124.221 122.820 -0.051 0.000 2.396 229 A HA 0.377 4.695 4.320 -0.003 0.000 0.279 229 A C -0.188 177.390 177.584 -0.009 0.000 1.165 229 A CA -0.284 51.722 52.037 -0.051 0.000 0.824 229 A CB 0.060 18.982 19.000 -0.129 0.000 1.100 229 A HN 0.337 nan 8.150 nan 0.000 0.516 230 F N 4.022 123.923 119.950 -0.082 0.000 2.456 230 F HA 0.475 5.000 4.527 -0.003 0.000 0.358 230 F C -0.272 175.508 175.800 -0.035 0.000 1.095 230 F CA -0.020 57.948 58.000 -0.053 0.000 1.216 230 F CB 0.926 39.901 39.000 -0.042 0.000 1.125 230 F HN 0.280 nan 8.300 nan 0.000 0.549 231 V N 8.414 127.801 119.914 -0.878 0.000 2.443 231 V HA 0.354 4.471 4.120 -0.003 0.000 0.293 231 V C -2.116 173.464 176.094 -0.857 0.000 1.021 231 V CA -1.798 60.133 62.300 -0.615 0.000 0.848 231 V CB 1.481 33.169 31.823 -0.226 0.000 0.998 231 V HN 0.656 nan 8.190 nan 0.000 0.424 232 P HA 0.149 nan 4.420 nan 0.000 0.272 232 P C 0.749 178.021 177.300 -0.046 0.000 1.240 232 P CA -0.073 62.834 63.100 -0.322 0.000 0.791 232 P CB 1.156 32.862 31.700 0.009 0.000 0.978 233 E N 1.106 121.312 120.200 0.010 0.000 2.171 233 E HA -0.203 4.145 4.350 -0.003 0.000 0.197 233 E C 1.515 178.185 176.600 0.117 0.000 0.997 233 E CA 1.308 57.768 56.400 0.100 0.000 0.810 233 E CB -0.099 29.619 29.700 0.030 0.000 0.738 233 E HN 0.595 nan 8.360 nan 0.000 0.467 234 E N -0.219 120.028 120.200 0.078 0.000 2.511 234 E HA -0.103 4.245 4.350 -0.003 0.000 0.196 234 E C 0.596 177.240 176.600 0.074 0.000 1.066 234 E CA 0.516 56.960 56.400 0.073 0.000 0.871 234 E CB -0.192 29.556 29.700 0.079 0.000 0.863 234 E HN 0.081 nan 8.360 nan 0.000 0.520 235 N N 0.601 119.340 118.700 0.065 0.000 2.205 235 N HA 0.231 4.969 4.740 -0.003 0.000 0.201 235 N C -0.109 175.369 175.510 -0.054 0.000 1.128 235 N CA -0.133 52.936 53.050 0.033 0.000 0.867 235 N CB 0.849 39.355 38.487 0.031 0.000 0.996 235 N HN 0.229 nan 8.380 nan 0.000 0.503 236 I N 1.312 121.825 120.570 -0.095 0.000 2.428 236 I HA 0.156 4.324 4.170 -0.003 0.000 0.289 236 I C -0.389 175.532 176.117 -0.328 0.000 1.019 236 I CA -0.676 60.393 61.300 -0.386 0.000 1.351 236 I CB 0.907 38.587 38.000 -0.533 0.000 1.412 236 I HN -0.142 nan 8.210 nan 0.000 0.513 237 L N 9.743 130.719 121.223 -0.412 0.000 2.433 237 L HA 0.177 4.515 4.340 -0.003 0.000 0.275 237 L C -1.383 175.328 176.870 -0.265 0.000 1.128 237 L CA -1.143 53.548 54.840 -0.248 0.000 0.875 237 L CB 0.192 42.145 42.059 -0.178 0.000 1.171 237 L HN 0.541 nan 8.230 nan 0.000 0.463 238 P HA -0.079 nan 4.420 nan 0.000 0.227 238 P C 0.593 177.635 177.300 -0.429 0.000 1.161 238 P CA 1.150 63.992 63.100 -0.431 0.000 0.788 238 P CB 0.207 31.532 31.700 -0.624 0.000 0.822 239 H N -1.453 117.625 119.070 0.013 0.000 2.488 239 H HA 0.460 5.014 4.556 -0.003 0.000 0.294 239 H C -0.140 175.198 175.328 0.017 0.000 1.088 239 H CA -0.442 55.635 56.048 0.048 0.000 1.086 239 H CB 0.548 30.373 29.762 0.105 0.000 1.569 239 H HN -0.104 nan 8.280 nan 0.000 0.548 240 V N -0.006 119.871 119.914 -0.061 0.000 3.048 240 V HA 0.746 4.864 4.120 -0.003 0.000 0.303 240 V C -1.620 174.351 176.094 -0.205 0.000 1.214 240 V CA -0.539 61.608 62.300 -0.255 0.000 0.984 240 V CB 1.786 33.116 31.823 -0.822 0.000 1.054 240 V HN 0.294 nan 8.190 nan 0.000 0.430 241 K N 2.329 122.613 120.400 -0.193 0.000 2.532 241 K HA 0.930 5.247 4.320 -0.003 0.000 0.265 241 K C 0.273 176.769 176.600 -0.174 0.000 0.948 241 K CA 0.452 56.650 56.287 -0.149 0.000 0.842 241 K CB 1.038 33.475 32.500 -0.106 0.000 1.392 241 K HN 2.664 nan 8.250 nan 0.000 0.436 242 G N -0.320 108.382 108.800 -0.164 0.000 2.693 242 G HA2 -0.147 3.811 3.960 -0.003 0.000 0.226 242 G HA3 -0.147 3.811 3.960 -0.003 0.000 0.226 242 G C 0.792 175.486 174.900 -0.343 0.000 1.354 242 G CA 0.068 45.043 45.100 -0.208 0.000 0.873 242 G HN 1.344 nan 8.290 nan 0.000 0.562 243 L N 0.216 121.171 121.223 -0.447 0.000 2.265 243 L HA -0.019 4.318 4.340 -0.003 0.000 0.215 243 L C 3.049 179.449 176.870 -0.783 0.000 1.117 243 L CA 1.673 56.020 54.840 -0.821 0.000 0.782 243 L CB -0.398 40.992 42.059 -1.114 0.000 0.914 243 L HN 0.685 nan 8.230 nan 0.000 0.441 244 R N 0.621 120.862 120.500 -0.431 0.000 2.119 244 R HA -0.193 4.145 4.340 -0.003 0.000 0.246 244 R C 2.193 178.336 176.300 -0.261 0.000 1.146 244 R CA 1.716 57.676 56.100 -0.234 0.000 0.962 244 R CB -0.520 29.683 30.300 -0.162 0.000 0.863 244 R HN 0.394 nan 8.270 nan 0.000 0.442 245 G N 1.066 109.567 108.800 -0.498 0.000 2.552 245 G HA2 -0.204 3.754 3.960 -0.003 0.000 0.216 245 G HA3 -0.204 3.754 3.960 -0.003 0.000 0.216 245 G C -0.948 173.644 174.900 -0.513 0.000 1.240 245 G CA 0.752 45.477 45.100 -0.624 0.000 0.796 245 G HN 0.397 nan 8.290 nan 0.000 0.568 246 P HA -0.029 nan 4.420 nan 0.000 0.218 246 P C 1.477 178.873 177.300 0.160 0.000 1.149 246 P CA 0.704 63.484 63.100 -0.534 0.000 0.817 246 P CB -0.123 31.105 31.700 -0.788 0.000 0.785 247 F N 0.571 120.452 119.950 -0.115 0.000 2.234 247 F HA -0.074 4.451 4.527 -0.004 0.000 0.299 247 F C 2.372 178.213 175.800 0.067 0.000 1.087 247 F CA 0.805 58.800 58.000 -0.008 0.000 1.340 247 F CB -2.039 36.946 39.000 -0.026 0.000 1.031 247 F HN -0.047 nan 8.300 nan 0.000 0.500 248 T N -0.483 114.260 114.554 0.316 0.000 2.684 248 T HA -0.204 4.144 4.350 -0.003 0.000 0.267 248 T C 2.244 177.101 174.700 0.262 0.000 1.036 248 T CA 1.752 64.037 62.100 0.308 0.000 1.148 248 T CB -0.814 68.339 68.868 0.476 0.000 0.863 248 T HN 0.304 nan 8.240 nan 0.000 0.436 249 C N 1.149 120.627 119.300 0.296 0.000 2.432 249 C HA 0.047 4.505 4.460 -0.003 0.000 0.277 249 C C 2.718 177.756 174.990 0.080 0.000 1.249 249 C CA 0.305 59.443 59.018 0.200 0.000 1.725 249 C CB -1.511 26.382 27.740 0.256 0.000 2.028 249 C HN 0.503 nan 8.230 nan 0.000 0.477 250 L N 1.310 122.585 121.223 0.088 0.000 2.083 250 L HA -0.149 4.189 4.340 -0.003 0.000 0.209 250 L C 2.472 179.385 176.870 0.071 0.000 1.083 250 L CA 1.828 56.694 54.840 0.042 0.000 0.752 250 L CB -0.847 41.247 42.059 0.060 0.000 0.899 250 L HN 0.425 nan 8.230 nan 0.000 0.433 251 N N -0.408 118.349 118.700 0.095 0.000 2.120 251 N HA -0.218 4.519 4.740 -0.003 0.000 0.188 251 N C 2.039 177.627 175.510 0.130 0.000 1.024 251 N CA 1.632 54.737 53.050 0.092 0.000 0.852 251 N CB -0.069 38.471 38.487 0.088 0.000 1.003 251 N HN 0.131 nan 8.380 nan 0.000 0.424 252 S N -0.802 114.996 115.700 0.165 0.000 2.356 252 S HA -0.055 4.413 4.470 -0.003 0.000 0.223 252 S C 1.962 176.758 174.600 0.326 0.000 1.032 252 S CA 1.371 59.728 58.200 0.262 0.000 1.005 252 S CB -0.723 62.630 63.200 0.255 0.000 0.867 252 S HN 0.522 nan 8.310 nan 0.000 0.449 253 A N 1.600 124.542 122.820 0.203 0.000 1.902 253 A HA -0.086 4.232 4.320 -0.003 0.000 0.217 253 A C 2.208 179.862 177.584 0.118 0.000 1.181 253 A CA 1.512 53.645 52.037 0.161 0.000 0.623 253 A CB -0.632 18.389 19.000 0.036 0.000 0.818 253 A HN 0.623 nan 8.150 nan 0.000 0.443 254 R N -2.199 118.362 120.500 0.102 0.000 2.120 254 R HA -0.162 4.176 4.340 -0.003 0.000 0.234 254 R C 2.114 178.449 176.300 0.058 0.000 1.123 254 R CA 1.626 57.760 56.100 0.056 0.000 0.975 254 R CB -0.516 29.807 30.300 0.038 0.000 0.866 254 R HN 0.761 nan 8.270 nan 0.000 0.446 255 Y N 0.662 120.975 120.300 0.022 0.000 2.145 255 Y HA -0.151 4.397 4.550 -0.004 0.000 0.286 255 Y C 2.298 178.218 175.900 0.034 0.000 1.145 255 Y CA 1.737 59.861 58.100 0.041 0.000 1.148 255 Y CB -0.504 38.001 38.460 0.076 0.000 0.981 255 Y HN 0.029 nan 8.280 nan 0.000 0.507 256 G N 0.318 109.014 108.800 -0.173 0.000 2.422 256 G HA2 -0.208 3.750 3.960 -0.003 0.000 0.218 256 G HA3 -0.208 3.750 3.960 -0.003 0.000 0.218 256 G C 1.624 176.392 174.900 -0.220 0.000 1.140 256 G CA 1.151 45.969 45.100 -0.471 0.000 0.775 256 G HN 0.514 nan 8.290 nan 0.000 0.545 257 I N 1.317 121.820 120.570 -0.111 0.000 2.315 257 I HA -0.119 4.049 4.170 -0.003 0.000 0.248 257 I C 3.247 179.310 176.117 -0.089 0.000 1.117 257 I CA 0.796 62.052 61.300 -0.072 0.000 1.404 257 I CB -0.161 37.813 38.000 -0.044 0.000 1.071 257 I HN 0.224 nan 8.210 nan 0.000 0.419 258 A N 0.342 123.082 122.820 -0.134 0.000 1.908 258 A HA -0.233 4.085 4.320 -0.003 0.000 0.218 258 A C 1.994 179.444 177.584 -0.223 0.000 1.181 258 A CA 1.531 53.453 52.037 -0.192 0.000 0.627 258 A CB -1.024 17.832 19.000 -0.241 0.000 0.818 258 A HN 0.530 nan 8.150 nan 0.000 0.445 259 W N -0.378 120.714 121.300 -0.348 0.000 2.407 259 W HA 0.088 4.747 4.660 -0.003 0.000 0.305 259 W C 2.593 178.997 176.519 -0.191 0.000 1.196 259 W CA 1.214 58.386 57.345 -0.288 0.000 1.311 259 W CB -0.692 28.544 29.460 -0.374 0.000 1.135 259 W HN 0.360 nan 8.180 nan 0.000 0.514 260 G N 0.181 109.018 108.800 0.061 0.000 2.446 260 G HA2 -0.267 3.691 3.960 -0.003 0.000 0.217 260 G HA3 -0.267 3.691 3.960 -0.003 0.000 0.217 260 G C 1.647 176.551 174.900 0.006 0.000 1.168 260 G CA 1.567 46.684 45.100 0.028 0.000 0.771 260 G HN 0.308 nan 8.290 nan 0.000 0.551 261 A N 0.437 123.241 122.820 -0.027 0.000 1.972 261 A HA 0.087 4.405 4.320 -0.003 0.000 0.219 261 A C 2.426 179.974 177.584 -0.060 0.000 1.169 261 A CA 1.280 53.292 52.037 -0.041 0.000 0.635 261 A CB -0.344 18.622 19.000 -0.056 0.000 0.810 261 A HN 0.379 nan 8.150 nan 0.000 0.446 262 L N -0.874 120.307 121.223 -0.070 0.000 2.141 262 L HA -0.101 4.237 4.340 -0.003 0.000 0.209 262 L C 2.804 179.651 176.870 -0.039 0.000 1.094 262 L CA 0.930 55.724 54.840 -0.076 0.000 0.763 262 L CB -0.769 41.219 42.059 -0.119 0.000 0.908 262 L HN 0.483 nan 8.230 nan 0.000 0.437 263 G N -0.233 108.565 108.800 -0.003 0.000 2.421 263 G HA2 -0.252 3.706 3.960 -0.003 0.000 0.216 263 G HA3 -0.252 3.706 3.960 -0.003 0.000 0.216 263 G C 1.786 176.636 174.900 -0.084 0.000 1.171 263 G CA 0.806 45.906 45.100 -0.000 0.000 0.775 263 G HN 0.454 nan 8.290 nan 0.000 0.543 264 A N 1.138 123.896 122.820 -0.104 0.000 1.902 264 A HA 0.269 4.587 4.320 -0.003 0.000 0.217 264 A C 2.812 180.197 177.584 -0.331 0.000 1.181 264 A CA 2.251 54.124 52.037 -0.275 0.000 0.623 264 A CB -0.765 18.177 19.000 -0.098 0.000 0.818 264 A HN 0.786 nan 8.150 nan 0.000 0.443 265 A N -0.219 122.499 122.820 -0.169 0.000 1.902 265 A HA -0.177 4.141 4.320 -0.003 0.000 0.217 265 A C 1.914 179.447 177.584 -0.087 0.000 1.181 265 A CA 1.662 53.627 52.037 -0.121 0.000 0.623 265 A CB -0.548 18.399 19.000 -0.089 0.000 0.818 265 A HN 0.632 nan 8.150 nan 0.000 0.443 266 E N -0.180 119.963 120.200 -0.097 0.000 2.085 266 E HA -0.138 4.210 4.350 -0.003 0.000 0.194 266 E C 2.329 178.663 176.600 -0.444 0.000 0.994 266 E CA 1.367 57.669 56.400 -0.163 0.000 0.801 266 E CB -0.161 29.450 29.700 -0.149 0.000 0.743 266 E HN 0.580 nan 8.360 nan 0.000 0.453 267 S N 0.225 115.733 115.700 -0.320 0.000 2.368 267 S HA -0.176 4.292 4.470 -0.003 0.000 0.225 267 S C 2.166 176.663 174.600 -0.170 0.000 1.030 267 S CA 0.948 58.997 58.200 -0.251 0.000 0.999 267 S CB -0.283 62.739 63.200 -0.296 0.000 0.844 267 S HN 0.404 nan 8.310 nan 0.000 0.459 268 C N 0.200 119.383 119.300 -0.196 0.000 2.429 268 C HA -0.090 4.368 4.460 -0.003 0.000 0.277 268 C C 2.281 177.314 174.990 0.071 0.000 1.262 268 C CA 0.297 59.279 59.018 -0.060 0.000 1.733 268 C CB -1.442 26.258 27.740 -0.067 0.000 2.010 268 C HN 0.863 nan 8.230 nan 0.000 0.483 269 W N 1.482 122.708 121.300 -0.124 0.000 2.355 269 W HA -0.130 4.529 4.660 -0.002 0.000 0.309 269 W C 2.420 179.007 176.519 0.113 0.000 1.206 269 W CA 1.824 59.155 57.345 -0.023 0.000 1.284 269 W CB -1.225 28.217 29.460 -0.030 0.000 1.145 269 W HN 0.539 nan 8.180 nan 0.000 0.502 270 H N -0.736 118.289 119.070 -0.075 0.000 2.387 270 H HA -0.137 4.417 4.556 -0.004 0.000 0.299 270 H C 2.302 177.588 175.328 -0.070 0.000 1.090 270 H CA 1.668 57.603 56.048 -0.188 0.000 1.332 270 H CB -0.200 29.484 29.762 -0.129 0.000 1.386 270 H HN 0.146 nan 8.280 nan 0.000 0.516 271 I N 0.833 121.460 120.570 0.094 0.000 2.179 271 I HA -0.267 3.901 4.170 -0.003 0.000 0.242 271 I C 2.828 178.976 176.117 0.052 0.000 1.088 271 I CA 0.897 62.229 61.300 0.053 0.000 1.357 271 I CB -0.303 37.705 38.000 0.013 0.000 1.051 271 I HN 0.293 nan 8.210 nan 0.000 0.409 272 A N 0.725 123.579 122.820 0.055 0.000 1.883 272 A HA -0.271 4.047 4.320 -0.003 0.000 0.217 272 A C 2.457 180.110 177.584 0.115 0.000 1.186 272 A CA 1.959 54.041 52.037 0.075 0.000 0.624 272 A CB -0.727 18.331 19.000 0.095 0.000 0.822 272 A HN 0.365 nan 8.150 nan 0.000 0.444 273 R N -0.973 119.575 120.500 0.080 0.000 2.083 273 R HA -0.236 4.102 4.340 -0.003 0.000 0.237 273 R C 2.396 178.677 176.300 -0.032 0.000 1.137 273 R CA 2.065 58.160 56.100 -0.009 0.000 0.951 273 R CB -0.305 29.888 30.300 -0.178 0.000 0.851 273 R HN 0.524 nan 8.270 nan 0.000 0.434 274 Q N -0.399 119.394 119.800 -0.012 0.000 2.124 274 Q HA -0.207 4.130 4.340 -0.003 0.000 0.202 274 Q C 1.732 177.747 176.000 0.025 0.000 0.977 274 Q CA 1.864 57.662 55.803 -0.009 0.000 0.850 274 Q CB -0.523 28.222 28.738 0.010 0.000 0.901 274 Q HN 0.525 nan 8.270 nan 0.000 0.429 275 Y N -0.042 120.226 120.300 -0.053 0.000 2.145 275 Y HA -0.201 4.346 4.550 -0.004 0.000 0.286 275 Y C 1.929 177.800 175.900 -0.049 0.000 1.145 275 Y CA 1.974 60.041 58.100 -0.056 0.000 1.148 275 Y CB -0.237 38.177 38.460 -0.076 0.000 0.981 275 Y HN 0.105 nan 8.280 nan 0.000 0.507 276 V N -1.608 118.337 119.914 0.052 0.000 2.970 276 V HA -0.171 3.947 4.120 -0.003 0.000 0.260 276 V C 1.960 177.995 176.094 -0.099 0.000 1.100 276 V CA 1.603 63.884 62.300 -0.033 0.000 1.122 276 V CB -0.925 30.934 31.823 0.060 0.000 0.721 276 V HN 0.456 nan 8.190 nan 0.000 0.483 277 L N -0.006 121.158 121.223 -0.098 0.000 2.179 277 L HA 0.019 4.357 4.340 -0.003 0.000 0.208 277 L C 2.334 179.129 176.870 -0.124 0.000 1.096 277 L CA 1.421 56.199 54.840 -0.103 0.000 0.779 277 L CB -0.505 41.495 42.059 -0.098 0.000 0.922 277 L HN 0.295 nan 8.230 nan 0.000 0.443 278 D N -0.563 119.737 120.400 -0.167 0.000 2.201 278 D HA -0.032 4.606 4.640 -0.003 0.000 0.209 278 D C 1.123 177.282 176.300 -0.235 0.000 0.961 278 D CA 0.496 54.392 54.000 -0.174 0.000 0.861 278 D CB 0.105 40.810 40.800 -0.158 0.000 0.997 278 D HN -0.019 nan 8.370 nan 0.000 0.486 279 R N 0.996 121.260 120.500 -0.393 0.000 2.441 279 R HA 0.295 4.633 4.340 -0.003 0.000 0.284 279 R C -0.670 175.486 176.300 -0.240 0.000 1.070 279 R CA -0.078 55.778 56.100 -0.407 0.000 1.047 279 R CB 0.538 30.370 30.300 -0.780 0.000 1.016 279 R HN -0.327 nan 8.270 nan 0.000 0.477 280 K N 1.614 121.909 120.400 -0.174 0.000 2.267 280 K HA 0.417 4.735 4.320 -0.003 0.000 0.246 280 K C -1.272 175.242 176.600 -0.142 0.000 0.954 280 K CA -0.660 55.553 56.287 -0.123 0.000 0.824 280 K CB 1.950 34.395 32.500 -0.091 0.000 1.167 280 K HN 0.572 nan 8.250 nan 0.000 0.431 281 Q N 2.031 121.748 119.800 -0.137 0.000 2.295 281 Q HA 0.311 4.649 4.340 -0.003 0.000 0.268 281 Q C -1.129 174.770 176.000 -0.169 0.000 1.010 281 Q CA -0.482 55.149 55.803 -0.286 0.000 0.856 281 Q CB 0.670 29.231 28.738 -0.296 0.000 1.349 281 Q HN 0.511 nan 8.270 nan 0.000 0.412 282 F N 2.373 122.318 119.950 -0.008 0.000 3.090 282 F HA -0.254 4.271 4.527 -0.004 0.000 0.282 282 F C 1.131 176.924 175.800 -0.011 0.000 0.923 282 F CA 1.656 59.652 58.000 -0.007 0.000 0.977 282 F CB -1.913 37.084 39.000 -0.005 0.000 0.954 282 F HN 0.969 nan 8.300 nan 0.000 0.695 283 G N -0.415 108.435 108.800 0.082 0.000 2.179 283 G HA2 -0.333 3.625 3.960 -0.003 0.000 0.260 283 G HA3 -0.333 3.625 3.960 -0.003 0.000 0.260 283 G C 0.342 175.260 174.900 0.031 0.000 0.977 283 G CA 0.291 45.420 45.100 0.048 0.000 0.641 283 G HN 0.919 nan 8.290 nan 0.000 0.533 284 R N -0.850 119.671 120.500 0.036 0.000 2.837 284 R HA 0.714 5.052 4.340 -0.003 0.000 0.271 284 R C -3.280 173.013 176.300 -0.011 0.000 0.993 284 R CA -2.295 53.815 56.100 0.016 0.000 0.931 284 R CB 1.308 31.630 30.300 0.036 0.000 1.206 284 R HN 0.025 nan 8.270 nan 0.000 0.474 285 P HA 0.026 nan 4.420 nan 0.000 0.267 285 P C 0.710 177.988 177.300 -0.037 0.000 1.200 285 P CA -0.156 62.912 63.100 -0.053 0.000 0.772 285 P CB 0.542 32.209 31.700 -0.054 0.000 0.855 286 L N 1.931 123.119 121.223 -0.057 0.000 2.189 286 L HA -0.255 4.083 4.340 -0.003 0.000 0.214 286 L C 2.211 179.081 176.870 -0.000 0.000 1.097 286 L CA 1.818 56.646 54.840 -0.021 0.000 0.764 286 L CB -0.845 41.202 42.059 -0.021 0.000 0.900 286 L HN 0.445 nan 8.230 nan 0.000 0.436 287 A N -0.113 122.695 122.820 -0.019 0.000 2.178 287 A HA -0.058 4.260 4.320 -0.003 0.000 0.218 287 A C 2.412 179.992 177.584 -0.007 0.000 1.157 287 A CA 1.333 53.361 52.037 -0.014 0.000 0.689 287 A CB -0.453 18.523 19.000 -0.040 0.000 0.787 287 A HN 0.407 nan 8.150 nan 0.000 0.465 288 A N -0.095 122.724 122.820 -0.001 0.000 2.168 288 A HA 0.011 4.329 4.320 -0.003 0.000 0.215 288 A C 0.807 178.402 177.584 0.018 0.000 1.152 288 A CA 0.070 52.111 52.037 0.007 0.000 0.716 288 A CB -0.269 18.739 19.000 0.012 0.000 0.794 288 A HN 0.516 nan 8.150 nan 0.000 0.465 289 N N 0.497 119.214 118.700 0.027 0.000 2.488 289 N HA 0.116 4.854 4.740 -0.003 0.000 0.274 289 N C 0.544 176.068 175.510 0.025 0.000 1.111 289 N CA -0.052 53.020 53.050 0.035 0.000 0.974 289 N CB 0.976 39.494 38.487 0.052 0.000 1.089 289 N HN 0.423 nan 8.380 nan 0.000 0.465 290 Q N 1.486 121.298 119.800 0.020 0.000 2.096 290 Q HA -0.124 4.214 4.340 -0.003 0.000 0.204 290 Q C 1.725 177.735 176.000 0.016 0.000 0.982 290 Q CA 1.312 57.123 55.803 0.013 0.000 0.850 290 Q CB 0.014 28.757 28.738 0.008 0.000 0.901 290 Q HN 0.591 nan 8.270 nan 0.000 0.422 291 L N 0.148 121.384 121.223 0.021 0.000 2.083 291 L HA -0.205 4.133 4.340 -0.003 0.000 0.209 291 L C 2.230 179.114 176.870 0.024 0.000 1.083 291 L CA 0.637 55.489 54.840 0.021 0.000 0.752 291 L CB -0.351 41.724 42.059 0.028 0.000 0.899 291 L HN 0.305 nan 8.230 nan 0.000 0.433 292 I N -0.511 120.077 120.570 0.030 0.000 2.286 292 I HA -0.211 3.957 4.170 -0.003 0.000 0.245 292 I C 2.549 178.686 176.117 0.033 0.000 1.104 292 I CA 1.318 62.640 61.300 0.036 0.000 1.397 292 I CB -0.960 37.065 38.000 0.042 0.000 1.072 292 I HN 0.402 nan 8.210 nan 0.000 0.417 293 Q N 0.561 120.376 119.800 0.025 0.000 2.124 293 Q HA -0.247 4.091 4.340 -0.003 0.000 0.202 293 Q C 2.212 178.224 176.000 0.020 0.000 0.977 293 Q CA 1.405 57.223 55.803 0.024 0.000 0.850 293 Q CB -0.164 28.582 28.738 0.014 0.000 0.901 293 Q HN 0.439 nan 8.270 nan 0.000 0.429 294 K N 1.390 121.797 120.400 0.012 0.000 2.063 294 K HA -0.183 4.135 4.320 -0.003 0.000 0.208 294 K C 1.848 178.445 176.600 -0.006 0.000 1.048 294 K CA 1.324 57.612 56.287 0.001 0.000 0.928 294 K CB 0.125 32.623 32.500 -0.002 0.000 0.713 294 K HN 0.032 nan 8.250 nan 0.000 0.442 295 K N 0.517 120.919 120.400 0.003 0.000 2.057 295 K HA -0.102 4.216 4.320 -0.003 0.000 0.207 295 K C 2.166 178.759 176.600 -0.011 0.000 1.049 295 K CA 1.343 57.627 56.287 -0.005 0.000 0.931 295 K CB -0.128 32.379 32.500 0.011 0.000 0.714 295 K HN 0.149 nan 8.250 nan 0.000 0.440 296 L N 0.561 121.804 121.223 0.033 0.000 2.046 296 L HA -0.197 4.141 4.340 -0.003 0.000 0.208 296 L C 2.604 179.471 176.870 -0.004 0.000 1.077 296 L CA 1.129 56.017 54.840 0.081 0.000 0.747 296 L CB -0.610 41.544 42.059 0.158 0.000 0.896 296 L HN 0.229 nan 8.230 nan 0.000 0.432 297 A N -0.212 122.608 122.820 -0.000 0.000 1.902 297 A HA -0.223 4.095 4.320 -0.003 0.000 0.217 297 A C 1.924 179.451 177.584 -0.095 0.000 1.181 297 A CA 1.925 53.950 52.037 -0.019 0.000 0.623 297 A CB -0.457 18.542 19.000 -0.001 0.000 0.818 297 A HN 0.348 nan 8.150 nan 0.000 0.443 298 D N -0.405 119.934 120.400 -0.102 0.000 2.117 298 D HA -0.120 4.518 4.640 -0.003 0.000 0.198 298 D C 2.052 178.220 176.300 -0.219 0.000 0.982 298 D CA 1.318 55.242 54.000 -0.127 0.000 0.828 298 D CB -0.352 40.394 40.800 -0.090 0.000 0.967 298 D HN 0.487 nan 8.370 nan 0.000 0.464 299 M N 0.285 119.702 119.600 -0.305 0.000 2.086 299 M HA -0.202 4.275 4.480 -0.003 0.000 0.261 299 M C 2.366 178.184 176.300 -0.802 0.000 1.067 299 M CA 1.390 56.384 55.300 -0.510 0.000 1.116 299 M CB -0.300 31.935 32.600 -0.609 0.000 1.348 299 M HN -0.020 nan 8.290 nan 0.000 0.407 300 Q N -0.194 119.040 119.800 -0.943 0.000 2.084 300 Q HA -0.171 4.167 4.340 -0.003 0.000 0.202 300 Q C 1.739 177.501 176.000 -0.397 0.000 0.978 300 Q CA 2.195 57.459 55.803 -0.898 0.000 0.844 300 Q CB -0.006 28.535 28.738 -0.328 0.000 0.898 300 Q HN 0.467 nan 8.270 nan 0.000 0.426 301 T N 1.247 115.653 114.554 -0.248 0.000 2.674 301 T HA -0.135 4.213 4.350 -0.003 0.000 0.265 301 T C 1.533 176.140 174.700 -0.156 0.000 1.039 301 T CA 1.408 63.423 62.100 -0.140 0.000 1.150 301 T CB -0.181 68.628 68.868 -0.098 0.000 0.864 301 T HN 0.333 nan 8.240 nan 0.000 0.427 302 E N 0.770 120.856 120.200 -0.189 0.000 2.106 302 E HA 0.016 4.364 4.350 -0.003 0.000 0.192 302 E C 2.276 178.773 176.600 -0.171 0.000 0.984 302 E CA 0.651 56.954 56.400 -0.162 0.000 0.806 302 E CB -0.345 29.264 29.700 -0.151 0.000 0.750 302 E HN 0.521 nan 8.360 nan 0.000 0.458 303 I N 0.993 121.432 120.570 -0.218 0.000 2.252 303 I HA -0.222 3.946 4.170 -0.003 0.000 0.245 303 I C 2.315 178.357 176.117 -0.126 0.000 1.102 303 I CA 1.189 62.386 61.300 -0.171 0.000 1.385 303 I CB -0.398 37.497 38.000 -0.176 0.000 1.064 303 I HN 0.045 nan 8.210 nan 0.000 0.414 304 T N 1.423 115.907 114.554 -0.116 0.000 2.684 304 T HA -0.156 4.192 4.350 -0.003 0.000 0.267 304 T C 1.936 176.589 174.700 -0.078 0.000 1.036 304 T CA 1.389 63.453 62.100 -0.061 0.000 1.148 304 T CB -0.332 68.522 68.868 -0.024 0.000 0.863 304 T HN 0.237 nan 8.240 nan 0.000 0.436 305 L N 0.496 121.664 121.223 -0.091 0.000 2.109 305 L HA 0.054 4.392 4.340 -0.003 0.000 0.207 305 L C 3.048 179.843 176.870 -0.125 0.000 1.086 305 L CA 1.178 55.962 54.840 -0.092 0.000 0.760 305 L CB -1.000 41.009 42.059 -0.084 0.000 0.910 305 L HN 0.357 nan 8.230 nan 0.000 0.437 306 G N 0.345 109.056 108.800 -0.149 0.000 2.440 306 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.218 306 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.218 306 G C 1.634 176.373 174.900 -0.269 0.000 1.154 306 G CA 0.606 45.589 45.100 -0.194 0.000 0.767 306 G HN 0.220 nan 8.290 nan 0.000 0.552 307 L N -0.108 120.965 121.223 -0.249 0.000 2.083 307 L HA -0.095 4.242 4.340 -0.003 0.000 0.209 307 L C 3.178 179.876 176.870 -0.286 0.000 1.083 307 L CA 0.837 55.480 54.840 -0.328 0.000 0.752 307 L CB -0.294 41.654 42.059 -0.184 0.000 0.899 307 L HN 0.157 nan 8.230 nan 0.000 0.433 308 Q N -0.173 119.524 119.800 -0.170 0.000 2.124 308 Q HA -0.126 4.212 4.340 -0.003 0.000 0.202 308 Q C 2.272 178.193 176.000 -0.132 0.000 0.977 308 Q CA 1.628 57.362 55.803 -0.115 0.000 0.850 308 Q CB -0.592 28.103 28.738 -0.072 0.000 0.901 308 Q HN 0.570 nan 8.270 nan 0.000 0.429 309 G N 0.769 109.467 108.800 -0.170 0.000 2.421 309 G HA2 -0.182 3.776 3.960 -0.003 0.000 0.216 309 G HA3 -0.182 3.776 3.960 -0.003 0.000 0.216 309 G C 1.580 176.361 174.900 -0.198 0.000 1.171 309 G CA 1.527 46.532 45.100 -0.158 0.000 0.775 309 G HN 0.376 nan 8.290 nan 0.000 0.543 310 V N -0.841 118.839 119.914 -0.391 0.000 2.548 310 V HA 0.031 4.148 4.120 -0.003 0.000 0.249 310 V C 2.576 178.520 176.094 -0.250 0.000 1.055 310 V CA 1.477 63.449 62.300 -0.547 0.000 1.065 310 V CB -0.592 30.429 31.823 -1.336 0.000 0.681 310 V HN 0.203 nan 8.190 nan 0.000 0.462 311 L N 0.955 122.045 121.223 -0.221 0.000 2.017 311 L HA -0.030 4.308 4.340 -0.003 0.000 0.208 311 L C 2.670 179.642 176.870 0.171 0.000 1.073 311 L CA 2.443 57.391 54.840 0.180 0.000 0.745 311 L CB -0.924 41.210 42.059 0.126 0.000 0.894 311 L HN 0.387 nan 8.230 nan 0.000 0.432 312 R N -0.353 120.183 120.500 0.060 0.000 2.081 312 R HA -0.178 4.160 4.340 -0.003 0.000 0.235 312 R C 2.152 178.500 176.300 0.080 0.000 1.131 312 R CA 2.074 58.208 56.100 0.057 0.000 0.960 312 R CB -1.199 29.108 30.300 0.011 0.000 0.856 312 R HN 0.454 nan 8.270 nan 0.000 0.436 313 L N 0.122 121.399 121.223 0.089 0.000 2.042 313 L HA 0.041 4.379 4.340 -0.003 0.000 0.210 313 L C 2.091 179.056 176.870 0.158 0.000 1.076 313 L CA 2.480 57.387 54.840 0.112 0.000 0.749 313 L CB -1.310 40.833 42.059 0.139 0.000 0.893 313 L HN 0.315 nan 8.230 nan 0.000 0.432 314 G N -0.691 108.327 108.800 0.364 0.000 2.440 314 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.218 314 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.218 314 G C 1.649 176.659 174.900 0.182 0.000 1.154 314 G CA 0.608 45.919 45.100 0.352 0.000 0.767 314 G HN 0.306 nan 8.290 nan 0.000 0.552 315 R N -0.105 120.496 120.500 0.169 0.000 2.096 315 R HA 0.071 4.409 4.340 -0.003 0.000 0.235 315 R C 2.656 178.995 176.300 0.065 0.000 1.127 315 R CA 1.037 57.203 56.100 0.110 0.000 0.968 315 R CB -0.721 29.635 30.300 0.094 0.000 0.861 315 R HN 0.436 nan 8.270 nan 0.000 0.440 316 M N 0.405 120.030 119.600 0.042 0.000 2.132 316 M HA -0.129 4.349 4.480 -0.003 0.000 0.263 316 M C 2.131 178.416 176.300 -0.025 0.000 1.065 316 M CA 1.634 56.938 55.300 0.008 0.000 1.122 316 M CB -0.237 32.362 32.600 -0.001 0.000 1.365 316 M HN 0.014 nan 8.290 nan 0.000 0.411 317 K N 0.214 120.561 120.400 -0.088 0.000 2.057 317 K HA -0.152 4.166 4.320 -0.003 0.000 0.207 317 K C 1.468 178.062 176.600 -0.011 0.000 1.049 317 K CA 1.225 57.389 56.287 -0.206 0.000 0.931 317 K CB -0.195 31.920 32.500 -0.643 0.000 0.714 317 K HN 0.285 nan 8.250 nan 0.000 0.440 318 D N 0.800 121.256 120.400 0.094 0.000 2.219 318 D HA -0.116 4.522 4.640 -0.003 0.000 0.205 318 D C 1.385 177.735 176.300 0.082 0.000 0.970 318 D CA 1.083 55.172 54.000 0.147 0.000 0.851 318 D CB 0.107 40.988 40.800 0.134 0.000 0.943 318 D HN 0.325 nan 8.370 nan 0.000 0.488 319 E N -0.509 119.722 120.200 0.052 0.000 2.385 319 E HA 0.151 4.499 4.350 -0.003 0.000 0.194 319 E C 1.122 177.740 176.600 0.030 0.000 1.013 319 E CA 0.391 56.813 56.400 0.037 0.000 0.866 319 E CB 0.456 30.173 29.700 0.029 0.000 0.832 319 E HN 0.229 nan 8.360 nan 0.000 0.500 320 G N 1.799 110.614 108.800 0.024 0.000 2.137 320 G HA2 -0.284 3.674 3.960 -0.003 0.000 0.237 320 G HA3 -0.284 3.674 3.960 -0.003 0.000 0.237 320 G C 0.877 175.781 174.900 0.007 0.000 1.002 320 G CA 0.743 45.854 45.100 0.018 0.000 0.702 320 G HN 0.371 nan 8.290 nan 0.000 0.515 321 T N -3.165 111.389 114.554 -0.000 0.000 3.092 321 T HA 0.674 5.022 4.350 -0.003 0.000 0.258 321 T C 0.928 175.622 174.700 -0.011 0.000 1.031 321 T CA 1.148 63.247 62.100 -0.001 0.000 0.925 321 T CB 0.961 69.831 68.868 0.005 0.000 1.036 321 T HN 1.608 nan 8.240 nan 0.000 0.544 322 A N 1.463 124.266 122.820 -0.028 0.000 2.252 322 A HA 0.838 5.156 4.320 -0.003 0.000 0.309 322 A C 0.643 178.207 177.584 -0.032 0.000 1.285 322 A CA -0.657 51.355 52.037 -0.040 0.000 0.900 322 A CB -0.009 18.941 19.000 -0.083 0.000 1.157 322 A HN 0.701 nan 8.150 nan 0.000 0.536 323 A N 1.902 124.713 122.820 -0.016 0.000 2.332 323 A HA 0.462 4.780 4.320 -0.003 0.000 0.258 323 A C 1.503 179.084 177.584 -0.006 0.000 1.087 323 A CA 0.138 52.173 52.037 -0.004 0.000 0.802 323 A CB 0.129 19.133 19.000 0.006 0.000 1.042 323 A HN 1.952 nan 8.150 nan 0.000 0.489 324 V N -0.552 119.367 119.914 0.008 0.000 2.594 324 V HA -0.176 3.942 4.120 -0.003 0.000 0.253 324 V C 1.590 177.694 176.094 0.017 0.000 1.069 324 V CA 2.513 64.820 62.300 0.013 0.000 1.082 324 V CB -1.279 30.564 31.823 0.033 0.000 0.680 324 V HN 0.860 nan 8.190 nan 0.000 0.469 325 E N 1.084 121.297 120.200 0.021 0.000 2.204 325 E HA -0.073 4.275 4.350 -0.003 0.000 0.195 325 E C 1.960 178.563 176.600 0.005 0.000 0.990 325 E CA 1.786 58.201 56.400 0.025 0.000 0.821 325 E CB -0.559 29.157 29.700 0.027 0.000 0.750 325 E HN 0.732 nan 8.360 nan 0.000 0.477 326 I N 0.410 120.977 120.570 -0.006 0.000 2.394 326 I HA -0.247 3.921 4.170 -0.003 0.000 0.251 326 I C 1.975 178.076 176.117 -0.027 0.000 1.136 326 I CA 1.115 62.405 61.300 -0.017 0.000 1.425 326 I CB -0.460 37.531 38.000 -0.015 0.000 1.079 326 I HN 0.086 nan 8.210 nan 0.000 0.425 327 T N 0.109 114.651 114.554 -0.019 0.000 2.788 327 T HA -0.154 4.193 4.350 -0.003 0.000 0.268 327 T C 2.164 176.792 174.700 -0.119 0.000 1.044 327 T CA 1.744 63.828 62.100 -0.027 0.000 1.139 327 T CB -0.164 68.709 68.868 0.008 0.000 0.867 327 T HN 0.291 nan 8.240 nan 0.000 0.454 328 S N 0.991 116.626 115.700 -0.107 0.000 2.368 328 S HA -0.017 4.450 4.470 -0.003 0.000 0.225 328 S C 2.018 176.505 174.600 -0.189 0.000 1.030 328 S CA 0.869 58.946 58.200 -0.205 0.000 0.999 328 S CB -0.417 62.833 63.200 0.084 0.000 0.844 328 S HN 0.434 nan 8.310 nan 0.000 0.459 329 I N 1.210 121.722 120.570 -0.096 0.000 2.127 329 I HA -0.236 3.932 4.170 -0.003 0.000 0.241 329 I C 2.345 178.390 176.117 -0.120 0.000 1.075 329 I CA 1.149 62.397 61.300 -0.086 0.000 1.334 329 I CB -0.327 37.636 38.000 -0.061 0.000 1.040 329 I HN 0.307 nan 8.210 nan 0.000 0.405 330 M N 0.110 119.633 119.600 -0.128 0.000 2.200 330 M HA -0.127 4.351 4.480 -0.003 0.000 0.265 330 M C 2.239 178.432 176.300 -0.178 0.000 1.066 330 M CA 1.484 56.694 55.300 -0.150 0.000 1.127 330 M CB -1.131 31.386 32.600 -0.138 0.000 1.379 330 M HN 0.063 nan 8.290 nan 0.000 0.420 331 K N 0.896 121.169 120.400 -0.210 0.000 2.002 331 K HA -0.146 4.172 4.320 -0.003 0.000 0.209 331 K C 2.132 178.608 176.600 -0.206 0.000 1.048 331 K CA 1.712 57.859 56.287 -0.234 0.000 0.930 331 K CB -0.436 31.851 32.500 -0.356 0.000 0.714 331 K HN 0.210 nan 8.250 nan 0.000 0.438 332 R N 0.116 120.472 120.500 -0.239 0.000 2.083 332 R HA -0.178 4.160 4.340 -0.003 0.000 0.237 332 R C 2.159 178.405 176.300 -0.090 0.000 1.137 332 R CA 2.161 58.191 56.100 -0.116 0.000 0.951 332 R CB -0.566 29.691 30.300 -0.072 0.000 0.851 332 R HN 0.370 nan 8.270 nan 0.000 0.434 333 N N -0.342 118.293 118.700 -0.109 0.000 2.058 333 N HA -0.115 4.623 4.740 -0.003 0.000 0.191 333 N C 1.594 177.037 175.510 -0.111 0.000 1.037 333 N CA 2.118 55.106 53.050 -0.103 0.000 0.848 333 N CB -0.097 38.323 38.487 -0.112 0.000 1.021 333 N HN 0.100 nan 8.380 nan 0.000 0.422 334 S N -0.700 114.919 115.700 -0.135 0.000 2.348 334 S HA -0.146 4.321 4.470 -0.003 0.000 0.221 334 S C 2.263 176.803 174.600 -0.100 0.000 1.033 334 S CA 1.215 59.333 58.200 -0.138 0.000 1.010 334 S CB -0.637 62.459 63.200 -0.172 0.000 0.891 334 S HN 0.540 nan 8.310 nan 0.000 0.442 335 C N 1.293 120.544 119.300 -0.082 0.000 2.429 335 C HA 0.010 4.467 4.460 -0.003 0.000 0.277 335 C C 2.947 177.913 174.990 -0.040 0.000 1.262 335 C CA 0.535 59.525 59.018 -0.048 0.000 1.733 335 C CB -1.756 25.969 27.740 -0.025 0.000 2.010 335 C HN 0.739 nan 8.230 nan 0.000 0.483 336 G N 0.485 109.258 108.800 -0.045 0.000 2.421 336 G HA2 -0.173 3.785 3.960 -0.003 0.000 0.216 336 G HA3 -0.173 3.785 3.960 -0.003 0.000 0.216 336 G C 1.723 176.593 174.900 -0.050 0.000 1.171 336 G CA 0.675 45.751 45.100 -0.040 0.000 0.775 336 G HN 0.446 nan 8.290 nan 0.000 0.543 337 K N 0.930 121.289 120.400 -0.067 0.000 2.103 337 K HA 0.122 4.440 4.320 -0.003 0.000 0.204 337 K C 2.875 179.429 176.600 -0.077 0.000 1.052 337 K CA 1.034 57.274 56.287 -0.078 0.000 0.945 337 K CB -0.654 31.788 32.500 -0.097 0.000 0.722 337 K HN 0.259 nan 8.250 nan 0.000 0.443 338 A N 1.643 124.418 122.820 -0.074 0.000 1.902 338 A HA -0.161 4.157 4.320 -0.003 0.000 0.217 338 A C 2.206 179.760 177.584 -0.048 0.000 1.181 338 A CA 1.292 53.288 52.037 -0.068 0.000 0.623 338 A CB -0.571 18.391 19.000 -0.064 0.000 0.818 338 A HN 0.213 nan 8.150 nan 0.000 0.443 339 L N 0.115 121.317 121.223 -0.035 0.000 2.056 339 L HA -0.141 4.197 4.340 -0.003 0.000 0.207 339 L C 1.575 178.431 176.870 -0.025 0.000 1.078 339 L CA 2.427 57.256 54.840 -0.020 0.000 0.749 339 L CB -0.732 41.321 42.059 -0.010 0.000 0.901 339 L HN 0.335 nan 8.230 nan 0.000 0.433 340 D N -0.265 120.114 120.400 -0.035 0.000 2.117 340 D HA -0.197 4.441 4.640 -0.003 0.000 0.197 340 D C 2.342 178.617 176.300 -0.041 0.000 0.987 340 D CA 1.832 55.810 54.000 -0.037 0.000 0.829 340 D CB -0.126 40.646 40.800 -0.046 0.000 0.961 340 D HN 0.433 nan 8.370 nan 0.000 0.460 341 I N 1.074 121.612 120.570 -0.053 0.000 2.252 341 I HA -0.232 3.936 4.170 -0.003 0.000 0.245 341 I C 2.468 178.565 176.117 -0.034 0.000 1.102 341 I CA 0.942 62.209 61.300 -0.055 0.000 1.385 341 I CB -0.177 37.777 38.000 -0.076 0.000 1.064 341 I HN -0.080 nan 8.210 nan 0.000 0.414 342 A N 0.834 123.635 122.820 -0.031 0.000 1.940 342 A HA -0.216 4.102 4.320 -0.003 0.000 0.219 342 A C 2.372 179.947 177.584 -0.015 0.000 1.176 342 A CA 1.568 53.593 52.037 -0.019 0.000 0.631 342 A CB -0.547 18.451 19.000 -0.003 0.000 0.814 342 A HN 0.329 nan 8.150 nan 0.000 0.446 343 R N -0.664 119.827 120.500 -0.014 0.000 2.075 343 R HA 0.044 4.382 4.340 -0.003 0.000 0.232 343 R C 2.072 178.362 176.300 -0.017 0.000 1.126 343 R CA 1.225 57.318 56.100 -0.011 0.000 0.963 343 R CB -0.464 29.831 30.300 -0.008 0.000 0.858 343 R HN 0.488 nan 8.270 nan 0.000 0.435 344 L N 0.225 121.436 121.223 -0.020 0.000 2.012 344 L HA -0.206 4.132 4.340 -0.003 0.000 0.210 344 L C 2.682 179.540 176.870 -0.020 0.000 1.073 344 L CA 1.422 56.251 54.840 -0.018 0.000 0.748 344 L CB -0.638 41.408 42.059 -0.022 0.000 0.891 344 L HN 0.281 nan 8.230 nan 0.000 0.431 345 A N 0.115 122.922 122.820 -0.022 0.000 1.877 345 A HA -0.275 4.043 4.320 -0.003 0.000 0.216 345 A C 2.308 179.835 177.584 -0.096 0.000 1.186 345 A CA 1.963 53.976 52.037 -0.040 0.000 0.620 345 A CB -0.530 18.455 19.000 -0.025 0.000 0.822 345 A HN 0.313 nan 8.150 nan 0.000 0.443 346 R N 0.538 120.993 120.500 -0.075 0.000 2.083 346 R HA -0.156 4.182 4.340 -0.003 0.000 0.237 346 R C 1.238 177.494 176.300 -0.073 0.000 1.137 346 R CA 2.247 58.298 56.100 -0.081 0.000 0.951 346 R CB -0.736 29.551 30.300 -0.021 0.000 0.851 346 R HN 0.483 nan 8.270 nan 0.000 0.434 347 D N -0.439 119.937 120.400 -0.041 0.000 2.264 347 D HA -0.128 4.510 4.640 -0.003 0.000 0.208 347 D C 1.746 178.029 176.300 -0.029 0.000 0.966 347 D CA 1.039 55.026 54.000 -0.021 0.000 0.864 347 D CB -0.110 40.687 40.800 -0.006 0.000 0.933 347 D HN 0.340 nan 8.370 nan 0.000 0.499 348 M N -0.272 119.295 119.600 -0.054 0.000 2.288 348 M HA -0.009 4.469 4.480 -0.003 0.000 0.266 348 M C 1.813 178.039 176.300 -0.124 0.000 1.072 348 M CA 0.771 56.047 55.300 -0.040 0.000 1.132 348 M CB 0.277 32.866 32.600 -0.017 0.000 1.386 348 M HN -0.018 nan 8.290 nan 0.000 0.432 349 L N -0.760 120.264 121.223 -0.331 0.000 2.095 349 L HA 0.077 4.415 4.340 -0.003 0.000 0.204 349 L C 1.611 178.297 176.870 -0.306 0.000 1.080 349 L CA 0.706 55.114 54.840 -0.720 0.000 0.759 349 L CB -0.968 40.537 42.059 -0.924 0.000 0.914 349 L HN 0.557 nan 8.230 nan 0.000 0.439 350 G N -0.458 108.283 108.800 -0.098 0.000 2.550 350 G HA2 -0.170 3.788 3.960 -0.003 0.000 0.277 350 G HA3 -0.170 3.788 3.960 -0.003 0.000 0.277 350 G C 0.609 175.661 174.900 0.253 0.000 1.190 350 G CA -0.017 45.124 45.100 0.068 0.000 0.971 350 G HN 0.905 nan 8.290 nan 0.000 0.559 351 G N -0.196 108.746 108.800 0.237 0.000 2.581 351 G HA2 0.088 4.045 3.960 -0.003 0.000 0.289 351 G HA3 0.088 4.045 3.960 -0.003 0.000 0.289 351 G C 0.072 175.019 174.900 0.079 0.000 1.303 351 G CA 1.089 46.344 45.100 0.257 0.000 0.931 351 G HN 2.271 nan 8.290 nan 0.000 0.555 352 N N 0.421 118.931 118.700 -0.318 0.000 2.685 352 N HA 0.524 5.262 4.740 -0.003 0.000 0.252 352 N C 0.979 175.945 175.510 -0.907 0.000 1.261 352 N CA 1.282 54.029 53.050 -0.505 0.000 0.768 352 N CB 0.365 38.722 38.487 -0.215 0.000 1.304 352 N HN 2.105 nan 8.380 nan 0.000 0.536 353 G N 2.014 109.842 108.800 -1.620 0.000 2.343 353 G HA2 -0.385 3.573 3.960 -0.003 0.000 0.264 353 G HA3 -0.385 3.573 3.960 -0.003 0.000 0.264 353 G C 1.108 175.655 174.900 -0.588 0.000 0.989 353 G CA 0.958 45.503 45.100 -0.925 0.000 0.627 353 G HN 0.499 nan 8.290 nan 0.000 0.549 354 I N 1.853 122.079 120.570 -0.572 0.000 2.286 354 I HA 0.134 4.302 4.170 -0.003 0.000 0.245 354 I C 1.919 178.048 176.117 0.020 0.000 1.104 354 I CA 1.266 62.459 61.300 -0.177 0.000 1.397 354 I CB -0.353 37.574 38.000 -0.122 0.000 1.072 354 I HN 0.211 nan 8.210 nan 0.000 0.417 355 S N 0.800 116.624 115.700 0.206 0.000 2.614 355 S HA 0.017 4.485 4.470 -0.003 0.000 0.265 355 S C 0.943 175.722 174.600 0.298 0.000 1.303 355 S CA -0.597 57.782 58.200 0.299 0.000 1.000 355 S CB 0.628 64.049 63.200 0.368 0.000 0.935 355 S HN 0.252 nan 8.310 nan 0.000 0.551 356 D N 1.399 121.900 120.400 0.168 0.000 2.265 356 D HA -0.110 4.528 4.640 -0.003 0.000 0.208 356 D C 1.242 177.589 176.300 0.079 0.000 0.977 356 D CA 1.093 55.158 54.000 0.109 0.000 0.871 356 D CB -0.021 40.824 40.800 0.076 0.000 0.925 356 D HN 0.528 nan 8.370 nan 0.000 0.485 357 E N -0.343 119.887 120.200 0.050 0.000 2.347 357 E HA -0.064 4.284 4.350 -0.003 0.000 0.196 357 E C 1.085 177.515 176.600 -0.283 0.000 1.008 357 E CA 0.264 56.586 56.400 -0.131 0.000 0.852 357 E CB -0.270 29.292 29.700 -0.231 0.000 0.783 357 E HN 0.325 nan 8.360 nan 0.000 0.505 358 F N 0.081 120.002 119.950 -0.048 0.000 2.725 358 F HA 0.184 4.709 4.527 -0.003 0.000 0.303 358 F C 2.031 177.779 175.800 -0.088 0.000 1.167 358 F CA 0.151 58.111 58.000 -0.066 0.000 1.403 358 F CB -0.233 38.734 39.000 -0.055 0.000 1.077 358 F HN 0.058 nan 8.300 nan 0.000 0.537 359 G N 0.017 108.828 108.800 0.018 0.000 2.462 359 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.220 359 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.220 359 G C 1.800 176.678 174.900 -0.038 0.000 1.121 359 G CA 1.077 46.139 45.100 -0.063 0.000 0.758 359 G HN 0.291 nan 8.290 nan 0.000 0.559 360 V N 1.319 121.221 119.914 -0.019 0.000 2.343 360 V HA -0.152 3.966 4.120 -0.003 0.000 0.247 360 V C 3.291 179.385 176.094 0.000 0.000 1.051 360 V CA 1.991 64.291 62.300 0.000 0.000 1.036 360 V CB -0.767 30.990 31.823 -0.110 0.000 0.654 360 V HN 0.478 nan 8.190 nan 0.000 0.451 361 A N -0.018 122.810 122.820 0.013 0.000 1.972 361 A HA -0.251 4.067 4.320 -0.003 0.000 0.219 361 A C 2.388 179.930 177.584 -0.070 0.000 1.169 361 A CA 2.021 54.080 52.037 0.037 0.000 0.635 361 A CB -0.535 18.549 19.000 0.140 0.000 0.810 361 A HN 0.527 nan 8.150 nan 0.000 0.446 362 R N -1.274 119.075 120.500 -0.251 0.000 2.062 362 R HA -0.169 4.168 4.340 -0.003 0.000 0.231 362 R C 2.130 178.190 176.300 -0.401 0.000 1.136 362 R CA 1.650 57.370 56.100 -0.632 0.000 0.948 362 R CB -0.490 29.212 30.300 -0.998 0.000 0.845 362 R HN 0.631 nan 8.270 nan 0.000 0.430 363 H N 0.342 119.290 119.070 -0.203 0.000 2.387 363 H HA -0.152 4.402 4.556 -0.003 0.000 0.299 363 H C 2.053 177.342 175.328 -0.063 0.000 1.099 363 H CA 1.616 57.596 56.048 -0.114 0.000 1.315 363 H CB -0.153 29.558 29.762 -0.084 0.000 1.380 363 H HN 0.203 nan 8.280 nan 0.000 0.513 364 L N 1.310 122.573 121.223 0.066 0.000 1.994 364 L HA -0.146 4.191 4.340 -0.003 0.000 0.208 364 L C 2.672 179.570 176.870 0.048 0.000 1.071 364 L CA 1.590 56.457 54.840 0.046 0.000 0.745 364 L CB -0.964 41.115 42.059 0.033 0.000 0.892 364 L HN 0.162 nan 8.230 nan 0.000 0.431 365 V N -2.220 117.727 119.914 0.054 0.000 2.515 365 V HA -0.179 3.939 4.120 -0.003 0.000 0.250 365 V C 2.348 178.503 176.094 0.102 0.000 1.058 365 V CA 1.846 64.201 62.300 0.092 0.000 1.064 365 V CB -1.254 30.664 31.823 0.158 0.000 0.675 365 V HN 0.474 nan 8.190 nan 0.000 0.461 366 N N 1.195 119.952 118.700 0.094 0.000 2.058 366 N HA -0.059 4.679 4.740 -0.003 0.000 0.191 366 N C 1.807 177.363 175.510 0.077 0.000 1.037 366 N CA 2.100 55.208 53.050 0.096 0.000 0.848 366 N CB -0.603 37.921 38.487 0.063 0.000 1.021 366 N HN 0.498 nan 8.380 nan 0.000 0.422 367 L N 1.219 122.481 121.223 0.066 0.000 2.141 367 L HA -0.096 4.242 4.340 -0.003 0.000 0.209 367 L C 2.060 178.957 176.870 0.045 0.000 1.094 367 L CA 0.944 55.814 54.840 0.050 0.000 0.763 367 L CB -0.298 41.782 42.059 0.036 0.000 0.908 367 L HN 0.206 nan 8.230 nan 0.000 0.437 368 E N -0.465 119.763 120.200 0.045 0.000 2.110 368 E HA -0.190 4.158 4.350 -0.003 0.000 0.193 368 E C 2.245 178.869 176.600 0.039 0.000 0.988 368 E CA 1.258 57.679 56.400 0.036 0.000 0.804 368 E CB -0.003 29.715 29.700 0.031 0.000 0.745 368 E HN 0.286 nan 8.360 nan 0.000 0.458 369 V N 0.607 120.556 119.914 0.058 0.000 2.379 369 V HA -0.193 3.925 4.120 -0.003 0.000 0.245 369 V C 2.301 178.491 176.094 0.160 0.000 1.044 369 V CA 1.088 63.436 62.300 0.080 0.000 1.036 369 V CB -0.221 31.664 31.823 0.103 0.000 0.664 369 V HN 0.126 nan 8.190 nan 0.000 0.453 370 V N 0.703 120.693 119.914 0.126 0.000 2.332 370 V HA -0.278 3.839 4.120 -0.003 0.000 0.248 370 V C 2.260 178.423 176.094 0.115 0.000 1.055 370 V CA 2.175 64.542 62.300 0.111 0.000 1.038 370 V CB -0.866 30.985 31.823 0.046 0.000 0.651 370 V HN 0.602 nan 8.190 nan 0.000 0.450 371 N N -0.584 118.163 118.700 0.078 0.000 2.309 371 N HA -0.143 4.595 4.740 -0.003 0.000 0.182 371 N C 1.913 177.465 175.510 0.070 0.000 1.018 371 N CA 1.772 54.861 53.050 0.065 0.000 0.876 371 N CB -0.008 38.501 38.487 0.037 0.000 0.972 371 N HN 0.435 nan 8.380 nan 0.000 0.434 372 T N -0.516 114.074 114.554 0.060 0.000 2.978 372 T HA 0.007 4.355 4.350 -0.003 0.000 0.262 372 T C 1.539 176.231 174.700 -0.013 0.000 1.063 372 T CA 0.300 62.402 62.100 0.003 0.000 1.140 372 T CB -0.085 68.748 68.868 -0.058 0.000 0.886 372 T HN 0.178 nan 8.240 nan 0.000 0.470 373 Y N 1.833 122.114 120.300 -0.033 0.000 2.298 373 Y HA -0.132 4.415 4.550 -0.004 0.000 0.287 373 Y C 2.567 178.477 175.900 0.018 0.000 1.164 373 Y CA 1.550 59.641 58.100 -0.014 0.000 1.229 373 Y CB 0.064 38.526 38.460 0.004 0.000 0.977 373 Y HN 0.226 nan 8.280 nan 0.000 0.538 374 E N 0.420 120.722 120.200 0.169 0.000 2.017 374 E HA -0.007 4.341 4.350 -0.003 0.000 0.193 374 E C 0.949 177.582 176.600 0.054 0.000 0.997 374 E CA 1.496 57.967 56.400 0.119 0.000 0.804 374 E CB -0.275 29.504 29.700 0.132 0.000 0.757 374 E HN 0.393 nan 8.360 nan 0.000 0.448 375 G N -2.137 106.687 108.800 0.040 0.000 2.324 375 G HA2 0.008 3.966 3.960 -0.003 0.000 0.293 375 G HA3 0.008 3.966 3.960 -0.003 0.000 0.293 375 G C 0.071 174.997 174.900 0.043 0.000 1.297 375 G CA 0.041 45.161 45.100 0.033 0.000 0.853 375 G HN -0.039 nan 8.290 nan 0.000 0.535 376 T N 0.082 114.674 114.554 0.063 0.000 3.118 376 T HA 0.160 4.508 4.350 -0.003 0.000 0.260 376 T C 0.458 175.247 174.700 0.148 0.000 1.139 376 T CA 1.360 63.505 62.100 0.074 0.000 1.085 376 T CB -0.449 68.451 68.868 0.054 0.000 0.934 376 T HN 0.513 nan 8.240 nan 0.000 0.518 377 H N 0.232 119.305 119.070 0.006 0.000 3.046 377 H HA 0.155 4.709 4.556 -0.003 0.000 0.363 377 H C -1.570 173.763 175.328 0.007 0.000 1.203 377 H CA -0.658 55.396 56.048 0.010 0.000 1.169 377 H CB 1.832 31.607 29.762 0.022 0.000 1.851 377 H HN -0.158 nan 8.280 nan 0.000 0.546 378 D N 4.749 124.914 120.400 -0.390 0.000 2.600 378 D HA 0.017 4.655 4.640 -0.003 0.000 0.226 378 D C 1.481 177.659 176.300 -0.203 0.000 1.119 378 D CA -0.097 53.764 54.000 -0.232 0.000 1.051 378 D CB -0.155 40.517 40.800 -0.215 0.000 1.106 378 D HN 0.387 nan 8.370 nan 0.000 0.491 379 I N 1.794 122.309 120.570 -0.092 0.000 2.315 379 I HA -0.211 3.957 4.170 -0.003 0.000 0.248 379 I C 2.044 178.136 176.117 -0.041 0.000 1.117 379 I CA 0.920 62.217 61.300 -0.005 0.000 1.404 379 I CB -0.914 37.073 38.000 -0.022 0.000 1.071 379 I HN 0.465 nan 8.210 nan 0.000 0.419 380 H N 0.986 120.075 119.070 0.033 0.000 2.387 380 H HA 0.027 4.580 4.556 -0.004 0.000 0.299 380 H C 2.264 177.582 175.328 -0.017 0.000 1.090 380 H CA 1.419 57.477 56.048 0.017 0.000 1.332 380 H CB -0.132 29.626 29.762 -0.007 0.000 1.386 380 H HN 0.291 nan 8.280 nan 0.000 0.516 381 A N 1.198 124.041 122.820 0.039 0.000 1.940 381 A HA -0.127 4.191 4.320 -0.003 0.000 0.219 381 A C 2.638 180.169 177.584 -0.089 0.000 1.176 381 A CA 1.188 53.201 52.037 -0.040 0.000 0.631 381 A CB -0.787 18.158 19.000 -0.092 0.000 0.814 381 A HN 0.299 nan 8.150 nan 0.000 0.446 382 L N -1.042 120.092 121.223 -0.148 0.000 2.179 382 L HA -0.037 4.301 4.340 -0.003 0.000 0.208 382 L C 2.364 179.094 176.870 -0.233 0.000 1.096 382 L CA 0.582 55.206 54.840 -0.360 0.000 0.779 382 L CB -0.455 41.165 42.059 -0.732 0.000 0.922 382 L HN 0.335 nan 8.230 nan 0.000 0.443 383 I N 0.079 120.711 120.570 0.104 0.000 2.179 383 I HA -0.313 3.855 4.170 -0.003 0.000 0.242 383 I C 2.396 178.567 176.117 0.090 0.000 1.088 383 I CA 1.492 62.930 61.300 0.230 0.000 1.357 383 I CB -0.153 37.983 38.000 0.227 0.000 1.051 383 I HN 0.200 nan 8.210 nan 0.000 0.409 384 L N 0.033 121.282 121.223 0.045 0.000 2.093 384 L HA -0.095 4.243 4.340 -0.003 0.000 0.208 384 L C 2.671 179.529 176.870 -0.020 0.000 1.085 384 L CA 1.391 56.238 54.840 0.013 0.000 0.755 384 L CB -1.146 40.916 42.059 0.004 0.000 0.904 384 L HN 0.312 nan 8.230 nan 0.000 0.435 385 G N -0.129 108.635 108.800 -0.059 0.000 2.446 385 G HA2 -0.300 3.657 3.960 -0.003 0.000 0.217 385 G HA3 -0.300 3.657 3.960 -0.003 0.000 0.217 385 G C 1.741 176.599 174.900 -0.071 0.000 1.168 385 G CA 0.749 45.799 45.100 -0.083 0.000 0.771 385 G HN 0.257 nan 8.290 nan 0.000 0.551 386 R N 0.548 121.006 120.500 -0.070 0.000 2.096 386 R HA 0.054 4.392 4.340 -0.003 0.000 0.235 386 R C 2.765 179.068 176.300 0.005 0.000 1.127 386 R CA 1.377 57.461 56.100 -0.026 0.000 0.968 386 R CB -0.330 29.997 30.300 0.045 0.000 0.861 386 R HN 0.294 nan 8.270 nan 0.000 0.440 387 A N 0.288 123.117 122.820 0.015 0.000 2.015 387 A HA -0.130 4.188 4.320 -0.003 0.000 0.219 387 A C 1.881 179.466 177.584 0.002 0.000 1.163 387 A CA 1.021 53.069 52.037 0.017 0.000 0.646 387 A CB -0.173 18.841 19.000 0.024 0.000 0.806 387 A HN 0.463 nan 8.150 nan 0.000 0.448 388 Q N -1.171 118.624 119.800 -0.009 0.000 2.212 388 Q HA -0.058 4.280 4.340 -0.003 0.000 0.199 388 Q C 1.989 177.979 176.000 -0.016 0.000 0.950 388 Q CA 1.605 57.399 55.803 -0.014 0.000 0.863 388 Q CB 0.087 28.811 28.738 -0.022 0.000 0.944 388 Q HN 0.844 nan 8.270 nan 0.000 0.465 389 T N -5.235 109.307 114.554 -0.020 0.000 2.969 389 T HA 0.271 4.619 4.350 -0.003 0.000 0.250 389 T C 1.380 176.071 174.700 -0.016 0.000 1.021 389 T CA 0.535 62.622 62.100 -0.022 0.000 1.003 389 T CB 0.786 69.633 68.868 -0.035 0.000 1.040 389 T HN 0.323 nan 8.240 nan 0.000 0.492 390 G N 1.741 110.535 108.800 -0.010 0.000 2.155 390 G HA2 -0.202 3.755 3.960 -0.003 0.000 0.257 390 G HA3 -0.202 3.755 3.960 -0.003 0.000 0.257 390 G C -0.025 174.870 174.900 -0.008 0.000 0.983 390 G CA 0.413 45.511 45.100 -0.002 0.000 0.676 390 G HN 0.689 nan 8.290 nan 0.000 0.528 391 I N 0.483 121.039 120.570 -0.024 0.000 2.406 391 I HA 0.302 4.470 4.170 -0.003 0.000 0.290 391 I C 0.339 176.416 176.117 -0.067 0.000 0.999 391 I CA -0.947 60.331 61.300 -0.038 0.000 1.124 391 I CB 1.826 39.800 38.000 -0.044 0.000 1.289 391 I HN 0.057 nan 8.210 nan 0.000 0.441 392 Q N 5.430 125.189 119.800 -0.068 0.000 2.296 392 Q HA 0.348 4.686 4.340 -0.003 0.000 0.262 392 Q C -0.338 175.542 176.000 -0.201 0.000 0.981 392 Q CA -0.039 55.701 55.803 -0.105 0.000 0.905 392 Q CB 1.709 30.384 28.738 -0.105 0.000 1.186 392 Q HN 0.849 nan 8.270 nan 0.000 0.399 393 A N 4.673 127.281 122.820 -0.354 0.000 2.610 393 A HA 0.248 4.566 4.320 -0.003 0.000 0.291 393 A C 0.396 177.787 177.584 -0.322 0.000 1.116 393 A CA -0.425 51.429 52.037 -0.304 0.000 0.963 393 A CB -0.020 18.823 19.000 -0.263 0.000 1.220 393 A HN 0.733 nan 8.150 nan 0.000 0.530 394 F N -0.195 119.621 119.950 -0.224 0.000 2.234 394 F HA 0.147 4.672 4.527 -0.003 0.000 0.296 394 F C 0.741 176.592 175.800 0.085 0.000 1.089 394 F CA 0.706 58.639 58.000 -0.111 0.000 1.343 394 F CB -0.149 38.737 39.000 -0.190 0.000 1.040 394 F HN 0.247 nan 8.300 nan 0.000 0.498 395 F N 0.000 120.063 119.950 0.188 0.000 2.286 395 F HA 0.000 4.526 4.527 -0.002 0.000 0.279 395 F CA 0.000 58.058 58.000 0.097 0.000 1.383 395 F CB 0.000 39.049 39.000 0.081 0.000 1.145 395 F HN 0.000 nan 8.300 nan 0.000 0.574