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 2c47_1_B DATA FIRST_RESID 4 DATA SEQUENCE PNFRVGKKIX XXXXGELRLG KNLYTNEYVA IKLEPIKSRA PQLHLEYRFY DATA SEQUENCE KQLSATEGVP QVYYFGPXGK YNAMVLELLG PSLEDLFDLC DRTFTLKTVL DATA SEQUENCE MIAIQLITRM EYVHTKSLIY RDVKPENFLV GRPGTKRQHA IHIIDFGLAK DATA SEQUENCE EYIDPETKKH IPYREHKSLT GTARYMSINT HLGKEQSRRD DLEALGHMFM DATA SEQUENCE YFLRGSLPWQ GLKADTLKER YQKIGDTKRA TPIEVLCENF PEEMATYLRY DATA SEQUENCE VRRLDFFEKP DYDYLRKLFT DLFDRSGFVF DYEYDWAGKP LPTPI 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 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.059 177.300 -0.402 0.000 1.155 4 P CA 0.000 62.977 63.100 -0.206 0.000 0.800 4 P CB 0.000 31.658 31.700 -0.070 0.000 0.726 5 N N 0.772 119.098 118.700 -0.623 0.000 2.258 5 N HA 0.584 5.330 4.740 0.011 0.000 0.299 5 N C -1.323 173.684 175.510 -0.840 0.000 1.047 5 N CA 0.001 52.704 53.050 -0.578 0.000 0.814 5 N CB 1.812 40.110 38.487 -0.316 0.000 1.413 5 N HN -0.093 nan 8.380 nan 0.000 0.478 6 F N 0.735 120.581 119.950 -0.174 0.000 2.576 6 F HA 0.529 5.063 4.527 0.011 0.000 0.313 6 F C 0.574 176.314 175.800 -0.100 0.000 1.078 6 F CA -0.933 56.988 58.000 -0.132 0.000 0.921 6 F CB 1.798 40.720 39.000 -0.130 0.000 1.232 6 F HN 0.004 nan 8.300 nan 0.000 0.459 7 R N 1.092 121.667 120.500 0.125 0.000 2.711 7 R HA 0.672 5.019 4.340 0.011 0.000 0.284 7 R C -1.398 174.949 176.300 0.079 0.000 0.968 7 R CA -1.018 55.123 56.100 0.067 0.000 0.924 7 R CB 2.673 32.989 30.300 0.026 0.000 1.162 7 R HN 0.521 nan 8.270 nan 0.000 0.465 8 V N 1.710 121.653 119.914 0.048 0.000 2.483 8 V HA 0.713 4.840 4.120 0.011 0.000 0.295 8 V C 0.182 176.291 176.094 0.026 0.000 1.035 8 V CA -0.108 62.210 62.300 0.030 0.000 0.896 8 V CB 1.606 33.430 31.823 0.002 0.000 0.986 8 V HN 0.932 nan 8.190 nan 0.000 0.447 9 G N 5.399 114.216 108.800 0.028 0.000 3.175 9 G HA2 0.396 4.362 3.960 0.011 0.000 0.153 9 G HA3 0.396 4.362 3.960 0.011 0.000 0.153 9 G C -0.323 174.578 174.900 0.002 0.000 1.216 9 G CA -0.554 44.561 45.100 0.025 0.000 0.943 9 G HN 0.884 nan 8.290 nan 0.000 0.611 10 K N 0.086 120.487 120.400 0.000 0.000 2.138 10 K HA 0.461 4.787 4.320 0.011 0.000 0.251 10 K C -0.268 176.319 176.600 -0.022 0.000 1.015 10 K CA -0.483 55.797 56.287 -0.012 0.000 0.917 10 K CB 0.730 33.223 32.500 -0.012 0.000 1.021 10 K HN 0.086 nan 8.250 nan 0.000 0.485 11 K N 1.394 121.779 120.400 -0.025 0.000 2.382 11 K HA 0.226 4.553 4.320 0.011 0.000 0.275 11 K C 0.366 176.950 176.600 -0.025 0.000 1.009 11 K CA -0.084 56.187 56.287 -0.028 0.000 0.970 11 K CB -0.391 32.094 32.500 -0.024 0.000 0.934 11 K HN 0.651 nan 8.250 nan 0.000 0.479 19 E N 1.977 122.185 120.200 0.014 0.000 2.155 19 E HA 0.616 4.972 4.350 0.011 0.000 0.264 19 E C -1.240 175.343 176.600 -0.028 0.000 0.886 19 E CA -0.839 55.549 56.400 -0.020 0.000 0.752 19 E CB 1.774 31.439 29.700 -0.058 0.000 1.133 19 E HN 0.314 nan 8.360 nan 0.000 0.414 20 L N 5.091 126.299 121.223 -0.024 0.000 2.341 20 L HA 0.540 4.887 4.340 0.011 0.000 0.278 20 L C -1.129 175.721 176.870 -0.033 0.000 1.005 20 L CA -0.423 54.405 54.840 -0.020 0.000 0.818 20 L CB 1.129 43.186 42.059 -0.004 0.000 1.259 20 L HN 0.504 nan 8.230 nan 0.000 0.418 21 R N 3.865 124.342 120.500 -0.038 0.000 2.854 21 R HA 0.538 4.884 4.340 0.011 0.000 0.271 21 R C -1.257 175.034 176.300 -0.016 0.000 0.996 21 R CA -1.180 54.899 56.100 -0.035 0.000 0.961 21 R CB 1.667 31.936 30.300 -0.052 0.000 1.182 21 R HN 0.525 nan 8.270 nan 0.000 0.479 22 L N 0.500 121.718 121.223 -0.007 0.000 2.397 22 L HA 0.544 4.891 4.340 0.011 0.000 0.271 22 L C 0.227 177.135 176.870 0.063 0.000 1.148 22 L CA 0.650 55.502 54.840 0.020 0.000 0.825 22 L CB 1.187 43.242 42.059 -0.006 0.000 1.117 22 L HN 0.841 nan 8.230 nan 0.000 0.456 23 G N 3.252 112.123 108.800 0.118 0.000 2.866 23 G HA2 0.529 4.495 3.960 0.011 0.000 0.289 23 G HA3 0.529 4.495 3.960 0.011 0.000 0.289 23 G C -1.732 173.287 174.900 0.199 0.000 1.396 23 G CA -0.668 44.512 45.100 0.132 0.000 0.848 23 G HN 0.570 nan 8.290 nan 0.000 0.515 24 K N -0.026 120.465 120.400 0.153 0.000 2.501 24 K HA 0.228 4.555 4.320 0.011 0.000 0.252 24 K C -1.128 175.545 176.600 0.121 0.000 0.934 24 K CA -0.699 55.624 56.287 0.060 0.000 0.797 24 K CB 2.140 34.589 32.500 -0.085 0.000 1.270 24 K HN 0.615 nan 8.250 nan 0.000 0.431 25 N N 5.094 123.825 118.700 0.052 0.000 2.411 25 N HA 0.057 4.804 4.740 0.011 0.000 0.259 25 N C 0.923 176.300 175.510 -0.222 0.000 1.103 25 N CA -0.183 52.780 53.050 -0.145 0.000 0.954 25 N CB 0.677 39.081 38.487 -0.139 0.000 1.085 25 N HN 0.531 nan 8.380 nan 0.000 0.485 26 L N 3.107 124.164 121.223 -0.277 0.000 2.083 26 L HA -0.237 4.109 4.340 0.011 0.000 0.209 26 L C 1.858 178.618 176.870 -0.184 0.000 1.083 26 L CA 1.148 55.866 54.840 -0.203 0.000 0.752 26 L CB -0.430 41.507 42.059 -0.203 0.000 0.899 26 L HN 0.604 nan 8.230 nan 0.000 0.433 27 Y N -2.166 118.005 120.300 -0.215 0.000 2.365 27 Y HA -0.053 4.504 4.550 0.011 0.000 0.293 27 Y C 2.666 178.481 175.900 -0.141 0.000 1.119 27 Y CA 0.873 58.874 58.100 -0.166 0.000 1.203 27 Y CB -1.170 37.186 38.460 -0.174 0.000 1.026 27 Y HN 0.365 nan 8.280 nan 0.000 0.549 28 T N -2.178 112.281 114.554 -0.158 0.000 3.037 28 T HA 0.061 4.418 4.350 0.011 0.000 0.252 28 T C 0.738 175.358 174.700 -0.133 0.000 1.073 28 T CA 0.503 62.525 62.100 -0.130 0.000 1.091 28 T CB -0.337 68.453 68.868 -0.131 0.000 0.935 28 T HN 0.343 nan 8.240 nan 0.000 0.488 29 N N 1.412 120.014 118.700 -0.163 0.000 2.741 29 N HA -0.136 4.610 4.740 0.011 0.000 0.251 29 N C -0.801 174.553 175.510 -0.261 0.000 1.112 29 N CA 0.740 53.668 53.050 -0.204 0.000 0.750 29 N CB -1.109 37.279 38.487 -0.165 0.000 1.119 29 N HN 0.420 nan 8.380 nan 0.000 0.561 30 E N -0.107 119.973 120.200 -0.199 0.000 2.283 30 E HA 0.258 4.615 4.350 0.011 0.000 0.278 30 E C -0.054 176.454 176.600 -0.153 0.000 1.027 30 E CA -0.488 55.819 56.400 -0.154 0.000 0.843 30 E CB 0.559 30.212 29.700 -0.077 0.000 1.062 30 E HN 0.189 nan 8.360 nan 0.000 0.401 31 Y N 0.577 120.882 120.300 0.009 0.000 2.480 31 Y HA 0.308 4.865 4.550 0.010 0.000 0.338 31 Y C 0.958 176.878 175.900 0.033 0.000 1.220 31 Y CA -0.119 57.994 58.100 0.021 0.000 1.430 31 Y CB 0.725 39.192 38.460 0.012 0.000 1.311 31 Y HN 0.423 nan 8.280 nan 0.000 0.575 32 V N -0.771 119.275 119.914 0.220 0.000 3.167 32 V HA 0.985 5.111 4.120 0.011 0.000 0.310 32 V C -0.756 175.392 176.094 0.090 0.000 1.207 32 V CA -1.416 60.966 62.300 0.137 0.000 1.059 32 V CB 1.491 33.364 31.823 0.083 0.000 1.079 32 V HN 0.831 nan 8.190 nan 0.000 0.446 33 A N 1.405 124.253 122.820 0.047 0.000 2.324 33 A HA 0.926 5.253 4.320 0.011 0.000 0.330 33 A C -0.643 176.929 177.584 -0.021 0.000 1.165 33 A CA -0.743 51.300 52.037 0.011 0.000 0.813 33 A CB 0.796 19.797 19.000 0.003 0.000 1.197 33 A HN 0.909 nan 8.150 nan 0.000 0.484 34 I N 1.777 122.331 120.570 -0.027 0.000 2.439 34 I HA 0.319 4.495 4.170 0.011 0.000 0.285 34 I C -0.154 175.948 176.117 -0.025 0.000 1.021 34 I CA -0.434 60.840 61.300 -0.043 0.000 1.091 34 I CB 1.925 39.892 38.000 -0.055 0.000 1.242 34 I HN 0.678 nan 8.210 nan 0.000 0.439 35 K N 7.190 127.591 120.400 0.002 0.000 2.183 35 K HA 0.680 5.007 4.320 0.011 0.000 0.274 35 K C -1.370 175.247 176.600 0.029 0.000 1.009 35 K CA -0.471 55.831 56.287 0.025 0.000 0.888 35 K CB 1.231 33.773 32.500 0.070 0.000 1.078 35 K HN 0.563 nan 8.250 nan 0.000 0.459 36 L N 3.241 124.462 121.223 -0.003 0.000 2.346 36 L HA 0.462 4.808 4.340 0.011 0.000 0.276 36 L C -0.585 176.342 176.870 0.094 0.000 1.006 36 L CA -0.693 54.139 54.840 -0.013 0.000 0.817 36 L CB 1.980 43.880 42.059 -0.264 0.000 1.272 36 L HN 0.721 nan 8.230 nan 0.000 0.421 37 E N 4.072 124.395 120.200 0.204 0.000 2.256 37 E HA 0.424 4.780 4.350 0.011 0.000 0.268 37 E C -2.595 174.186 176.600 0.301 0.000 0.877 37 E CA -2.128 54.414 56.400 0.237 0.000 0.757 37 E CB 2.495 32.312 29.700 0.195 0.000 1.183 37 E HN 0.193 nan 8.360 nan 0.000 0.418 38 P HA -0.038 nan 4.420 nan 0.000 0.260 38 P C 0.589 177.876 177.300 -0.022 0.000 1.172 38 P CA 0.465 63.576 63.100 0.017 0.000 0.760 38 P CB 0.431 32.129 31.700 -0.003 0.000 0.773 39 I N 2.812 123.317 120.570 -0.108 0.000 2.335 39 I HA -0.286 3.891 4.170 0.011 0.000 0.251 39 I C 2.006 178.086 176.117 -0.062 0.000 1.129 39 I CA 1.783 63.039 61.300 -0.073 0.000 1.402 39 I CB -0.163 37.777 38.000 -0.100 0.000 1.069 39 I HN 0.297 nan 8.210 nan 0.000 0.424 40 K N 0.560 120.914 120.400 -0.077 0.000 2.596 40 K HA 0.178 4.504 4.320 0.011 0.000 0.211 40 K C 0.576 177.158 176.600 -0.031 0.000 1.046 40 K CA 0.091 56.346 56.287 -0.054 0.000 1.202 40 K CB -0.481 31.982 32.500 -0.062 0.000 0.925 40 K HN 0.201 nan 8.250 nan 0.000 0.486 41 S N 1.072 116.764 115.700 -0.014 0.000 2.537 41 S HA 0.426 4.902 4.470 0.011 0.000 0.286 41 S C 0.676 175.280 174.600 0.007 0.000 1.299 41 S CA 0.210 58.416 58.200 0.010 0.000 1.067 41 S CB 0.066 63.290 63.200 0.039 0.000 0.864 41 S HN 0.846 nan 8.310 nan 0.000 0.494 42 R N 3.227 123.733 120.500 0.010 0.000 2.340 42 R HA 0.705 5.051 4.340 0.011 0.000 0.300 42 R C 0.953 177.270 176.300 0.028 0.000 1.069 42 R CA 0.110 56.218 56.100 0.014 0.000 0.984 42 R CB -0.892 29.414 30.300 0.010 0.000 1.003 42 R HN 2.233 nan 8.270 nan 0.000 0.459 43 A N 2.319 125.160 122.820 0.035 0.000 2.917 43 A HA -0.053 4.273 4.320 0.011 0.000 0.286 43 A C -1.846 175.785 177.584 0.078 0.000 1.435 43 A CA 0.071 52.140 52.037 0.052 0.000 0.737 43 A CB -1.750 17.275 19.000 0.043 0.000 1.049 43 A HN 0.767 nan 8.150 nan 0.000 0.483 44 P HA 0.224 nan 4.420 nan 0.000 0.271 44 P C 0.610 178.072 177.300 0.270 0.000 1.233 44 P CA 0.248 63.437 63.100 0.149 0.000 0.764 44 P CB 0.640 32.369 31.700 0.048 0.000 0.825 45 Q N 1.820 121.743 119.800 0.204 0.000 2.280 45 Q HA 0.079 4.426 4.340 0.011 0.000 0.244 45 Q C 1.538 177.564 176.000 0.043 0.000 0.847 45 Q CA -0.256 55.598 55.803 0.086 0.000 0.945 45 Q CB -0.315 28.452 28.738 0.049 0.000 1.115 45 Q HN 0.197 nan 8.270 nan 0.000 0.513 46 L N 2.384 123.713 121.223 0.176 0.000 2.083 46 L HA -0.188 4.159 4.340 0.011 0.000 0.209 46 L C 2.436 179.292 176.870 -0.023 0.000 1.083 46 L CA 2.492 57.430 54.840 0.164 0.000 0.752 46 L CB -0.489 41.761 42.059 0.319 0.000 0.899 46 L HN 0.433 nan 8.230 nan 0.000 0.433 47 H N -2.464 116.458 119.070 -0.247 0.000 2.387 47 H HA -0.162 4.395 4.556 0.002 0.000 0.299 47 H C 1.990 177.082 175.328 -0.392 0.000 1.099 47 H CA 1.766 57.421 56.048 -0.656 0.000 1.315 47 H CB -0.678 28.866 29.762 -0.363 0.000 1.380 47 H HN 0.374 nan 8.280 nan 0.000 0.513 48 L N 0.277 121.002 121.223 -0.829 0.000 2.056 48 L HA -0.100 4.247 4.340 0.011 0.000 0.207 48 L C 2.838 179.254 176.870 -0.757 0.000 1.078 48 L CA 1.616 55.956 54.840 -0.834 0.000 0.749 48 L CB -0.447 41.135 42.059 -0.796 0.000 0.901 48 L HN 0.424 nan 8.230 nan 0.000 0.433 49 E N -0.206 119.766 120.200 -0.380 0.000 2.077 49 E HA -0.283 4.074 4.350 0.011 0.000 0.193 49 E C 2.197 178.850 176.600 0.088 0.000 0.989 49 E CA 1.226 57.587 56.400 -0.066 0.000 0.800 49 E CB -0.142 29.653 29.700 0.159 0.000 0.746 49 E HN 0.424 nan 8.360 nan 0.000 0.452 50 Y N 1.053 121.290 120.300 -0.106 0.000 2.165 50 Y HA -0.297 4.257 4.550 0.007 0.000 0.286 50 Y C 2.559 178.405 175.900 -0.091 0.000 1.155 50 Y CA 2.095 60.147 58.100 -0.080 0.000 1.164 50 Y CB -0.458 37.765 38.460 -0.395 0.000 0.978 50 Y HN -0.141 nan 8.280 nan 0.000 0.513 51 R N -0.580 119.734 120.500 -0.310 0.000 2.081 51 R HA -0.154 4.192 4.340 0.011 0.000 0.235 51 R C 2.140 178.329 176.300 -0.185 0.000 1.131 51 R CA 1.603 57.505 56.100 -0.330 0.000 0.960 51 R CB -1.592 28.514 30.300 -0.324 0.000 0.856 51 R HN 0.506 nan 8.270 nan 0.000 0.436 52 F N -0.305 119.513 119.950 -0.221 0.000 2.102 52 F HA -0.057 4.477 4.527 0.013 0.000 0.298 52 F C 2.175 177.734 175.800 -0.402 0.000 1.105 52 F CA 0.560 58.375 58.000 -0.308 0.000 1.239 52 F CB -1.394 37.413 39.000 -0.321 0.000 0.991 52 F HN 0.162 nan 8.300 nan 0.000 0.474 53 Y N 0.183 120.400 120.300 -0.138 0.000 2.256 53 Y HA -0.220 4.336 4.550 0.010 0.000 0.288 53 Y C 2.383 178.148 175.900 -0.225 0.000 1.155 53 Y CA 1.188 59.172 58.100 -0.194 0.000 1.203 53 Y CB -0.183 38.227 38.460 -0.082 0.000 0.980 53 Y HN -0.113 nan 8.280 nan 0.000 0.530 54 K N 0.077 120.373 120.400 -0.174 0.000 2.116 54 K HA -0.134 4.192 4.320 0.011 0.000 0.203 54 K C 1.954 178.490 176.600 -0.106 0.000 1.052 54 K CA 0.917 57.081 56.287 -0.205 0.000 0.952 54 K CB -0.401 31.866 32.500 -0.388 0.000 0.729 54 K HN 0.427 nan 8.250 nan 0.000 0.446 55 Q N 0.491 120.234 119.800 -0.095 0.000 2.173 55 Q HA -0.108 4.239 4.340 0.011 0.000 0.208 55 Q C 1.635 177.617 176.000 -0.031 0.000 0.989 55 Q CA 1.307 57.074 55.803 -0.060 0.000 0.872 55 Q CB -0.067 28.642 28.738 -0.050 0.000 0.909 55 Q HN 0.223 nan 8.270 nan 0.000 0.420 56 L N 0.062 121.261 121.223 -0.041 0.000 2.628 56 L HA 0.070 4.416 4.340 0.011 0.000 0.229 56 L C 1.961 178.888 176.870 0.095 0.000 1.137 56 L CA 0.065 54.950 54.840 0.075 0.000 0.909 56 L CB -0.019 41.990 42.059 -0.082 0.000 1.137 56 L HN 0.194 nan 8.230 nan 0.000 0.470 57 S N 0.274 115.998 115.700 0.040 0.000 2.419 57 S HA -0.137 4.340 4.470 0.011 0.000 0.233 57 S C 1.902 176.510 174.600 0.013 0.000 1.016 57 S CA 0.804 59.014 58.200 0.015 0.000 0.974 57 S CB -0.184 63.008 63.200 -0.013 0.000 0.786 57 S HN 0.361 nan 8.310 nan 0.000 0.492 58 A N 0.831 123.680 122.820 0.048 0.000 2.252 58 A HA 0.320 4.647 4.320 0.011 0.000 0.207 58 A C 1.058 178.587 177.584 -0.092 0.000 1.194 58 A CA 0.705 52.760 52.037 0.029 0.000 0.809 58 A CB -0.552 18.511 19.000 0.106 0.000 0.814 58 A HN 0.518 nan 8.150 nan 0.000 0.482 59 T N -1.859 112.553 114.554 -0.237 0.000 2.912 59 T HA 0.345 4.702 4.350 0.011 0.000 0.288 59 T C 0.409 175.007 174.700 -0.169 0.000 1.030 59 T CA -0.486 61.376 62.100 -0.395 0.000 1.020 59 T CB 1.157 69.476 68.868 -0.915 0.000 1.056 59 T HN 0.142 nan 8.240 nan 0.000 0.480 60 E N 2.338 122.466 120.200 -0.121 0.000 2.489 60 E HA 0.133 4.490 4.350 0.011 0.000 0.193 60 E C 1.676 178.299 176.600 0.039 0.000 1.057 60 E CA 0.120 56.515 56.400 -0.009 0.000 0.866 60 E CB 0.063 29.764 29.700 0.000 0.000 0.916 60 E HN 0.859 nan 8.360 nan 0.000 0.500 61 G N 0.960 109.732 108.800 -0.046 0.000 2.985 61 G HA2 0.073 4.040 3.960 0.011 0.000 0.209 61 G HA3 0.073 4.040 3.960 0.011 0.000 0.209 61 G C 0.698 175.705 174.900 0.178 0.000 1.165 61 G CA 0.304 45.390 45.100 -0.024 0.000 0.776 61 G HN 0.098 nan 8.290 nan 0.000 0.541 62 V N -3.044 116.998 119.914 0.215 0.000 2.864 62 V HA 0.721 4.847 4.120 0.011 0.000 0.314 62 V C -2.592 173.648 176.094 0.243 0.000 1.073 62 V CA -3.112 59.369 62.300 0.301 0.000 0.956 62 V CB 2.270 34.269 31.823 0.294 0.000 1.023 62 V HN -0.078 nan 8.190 nan 0.000 0.435 63 P HA 0.141 nan 4.420 nan 0.000 0.268 63 P C -0.706 176.553 177.300 -0.068 0.000 1.205 63 P CA 0.045 63.153 63.100 0.013 0.000 0.771 63 P CB 0.565 32.244 31.700 -0.036 0.000 0.858 64 Q N 0.943 120.643 119.800 -0.167 0.000 2.352 64 Q HA 0.231 4.577 4.340 0.011 0.000 0.260 64 Q C -0.016 175.597 176.000 -0.645 0.000 0.976 64 Q CA -0.178 55.411 55.803 -0.357 0.000 0.881 64 Q CB 1.059 29.579 28.738 -0.363 0.000 1.235 64 Q HN 0.339 nan 8.270 nan 0.000 0.419 65 V N 0.478 120.071 119.914 -0.536 0.000 2.483 65 V HA 0.338 4.464 4.120 0.011 0.000 0.295 65 V C -0.476 175.416 176.094 -0.336 0.000 1.035 65 V CA -0.516 61.541 62.300 -0.404 0.000 0.896 65 V CB 0.919 32.678 31.823 -0.107 0.000 0.986 65 V HN 0.715 nan 8.190 nan 0.000 0.447 66 Y N 2.725 123.109 120.300 0.140 0.000 2.483 66 Y HA 0.495 5.052 4.550 0.011 0.000 0.258 66 Y C 0.241 176.347 175.900 0.344 0.000 1.083 66 Y CA -0.212 58.024 58.100 0.227 0.000 1.283 66 Y CB 0.615 39.223 38.460 0.246 0.000 1.178 66 Y HN 0.749 nan 8.280 nan 0.000 0.515 67 Y N -0.323 120.107 120.300 0.217 0.000 2.521 67 Y HA 0.444 5.002 4.550 0.014 0.000 0.328 67 Y C -2.367 173.538 175.900 0.008 0.000 1.151 67 Y CA -2.452 55.728 58.100 0.133 0.000 1.054 67 Y CB 1.301 39.829 38.460 0.114 0.000 1.338 67 Y HN -0.133 nan 8.280 nan 0.000 0.453 68 F N 5.069 124.434 119.950 -0.975 0.000 2.539 68 F HA 0.871 5.405 4.527 0.010 0.000 0.318 68 F C -0.308 174.749 175.800 -1.238 0.000 1.135 68 F CA 0.209 57.548 58.000 -1.102 0.000 0.915 68 F CB 1.732 39.853 39.000 -1.466 0.000 1.176 68 F HN 0.788 nan 8.300 nan 0.000 0.440 69 G N 4.783 112.545 108.800 -1.730 0.000 2.317 69 G HA2 0.365 4.332 3.960 0.011 0.000 0.293 69 G HA3 0.365 4.332 3.960 0.011 0.000 0.293 69 G C -3.434 171.179 174.900 -0.478 0.000 1.287 69 G CA -0.888 43.579 45.100 -1.056 0.000 0.850 69 G HN 0.416 nan 8.290 nan 0.000 0.515 73 K N 0.628 121.007 120.400 -0.036 0.000 2.522 73 K HA 0.321 4.648 4.320 0.011 0.000 0.194 73 K C -0.719 175.551 176.600 -0.550 0.000 1.026 73 K CA 0.228 56.342 56.287 -0.289 0.000 1.119 73 K CB -0.320 31.945 32.500 -0.391 0.000 0.856 73 K HN 0.422 nan 8.250 nan 0.000 0.513 74 Y N -0.437 119.853 120.300 -0.017 0.000 2.576 74 Y HA 0.289 4.845 4.550 0.010 0.000 0.346 74 Y C 0.118 175.984 175.900 -0.058 0.000 1.018 74 Y CA -1.225 56.862 58.100 -0.022 0.000 1.050 74 Y CB 1.261 39.716 38.460 -0.007 0.000 1.280 74 Y HN -0.148 nan 8.280 nan 0.000 0.474 75 N N 0.374 119.127 118.700 0.088 0.000 2.508 75 N HA 0.740 5.487 4.740 0.011 0.000 0.285 75 N C -1.309 174.176 175.510 -0.042 0.000 1.144 75 N CA -0.528 52.461 53.050 -0.101 0.000 0.978 75 N CB 1.240 39.615 38.487 -0.187 0.000 1.180 75 N HN 0.693 nan 8.380 nan 0.000 0.484 76 A N 1.447 124.158 122.820 -0.181 0.000 2.414 76 A HA 0.581 4.908 4.320 0.011 0.000 0.306 76 A C -1.109 176.445 177.584 -0.049 0.000 1.054 76 A CA -0.573 51.441 52.037 -0.037 0.000 0.724 76 A CB 1.073 20.099 19.000 0.044 0.000 1.267 76 A HN 0.658 nan 8.150 nan 0.000 0.418 77 M N 3.408 123.068 119.600 0.100 0.000 2.114 77 M HA 0.483 4.970 4.480 0.011 0.000 0.332 77 M C -1.606 174.721 176.300 0.044 0.000 1.014 77 M CA -0.573 54.816 55.300 0.148 0.000 0.956 77 M CB 1.086 33.830 32.600 0.240 0.000 1.551 77 M HN 0.434 nan 8.290 nan 0.000 0.427 78 V N 6.742 126.664 119.914 0.012 0.000 2.407 78 V HA 0.484 4.610 4.120 0.011 0.000 0.278 78 V C -0.295 175.779 176.094 -0.033 0.000 1.037 78 V CA -0.467 61.758 62.300 -0.125 0.000 0.900 78 V CB 1.196 32.703 31.823 -0.525 0.000 0.983 78 V HN 0.797 nan 8.190 nan 0.000 0.459 79 L N 2.728 123.935 121.223 -0.027 0.000 2.333 79 L HA 0.571 4.917 4.340 0.011 0.000 0.263 79 L C 0.203 177.141 176.870 0.113 0.000 1.014 79 L CA -0.724 54.074 54.840 -0.069 0.000 0.820 79 L CB 1.797 43.760 42.059 -0.159 0.000 1.352 79 L HN 0.568 nan 8.230 nan 0.000 0.421 80 E N 1.126 121.374 120.200 0.080 0.000 2.452 80 E HA 0.076 4.433 4.350 0.011 0.000 0.261 80 E C -1.107 175.534 176.600 0.069 0.000 0.987 80 E CA -0.408 56.113 56.400 0.202 0.000 0.926 80 E CB 0.904 30.659 29.700 0.092 0.000 0.934 80 E HN 0.361 nan 8.360 nan 0.000 0.452 81 L N 6.144 127.417 121.223 0.085 0.000 2.265 81 L HA 0.324 4.670 4.340 0.011 0.000 0.288 81 L C -0.999 175.864 176.870 -0.011 0.000 1.058 81 L CA 0.043 54.903 54.840 0.034 0.000 0.809 81 L CB 0.584 42.680 42.059 0.062 0.000 1.179 81 L HN 0.555 nan 8.230 nan 0.000 0.429 82 L N 3.565 124.758 121.223 -0.051 0.000 2.421 82 L HA 0.750 5.096 4.340 0.011 0.000 0.267 82 L C 1.004 177.840 176.870 -0.057 0.000 1.036 82 L CA -0.601 54.181 54.840 -0.096 0.000 0.829 82 L CB 1.003 42.967 42.059 -0.159 0.000 1.437 82 L HN 0.706 nan 8.230 nan 0.000 0.488 83 G N -0.902 107.868 108.800 -0.050 0.000 2.543 83 G HA2 0.484 4.450 3.960 0.011 0.000 0.267 83 G HA3 0.484 4.450 3.960 0.011 0.000 0.267 83 G C -2.659 172.209 174.900 -0.053 0.000 1.406 83 G CA -1.015 44.058 45.100 -0.045 0.000 1.048 83 G HN 0.292 nan 8.290 nan 0.000 0.548 84 P HA 0.166 nan 4.420 nan 0.000 0.270 84 P C 0.236 177.475 177.300 -0.102 0.000 1.223 84 P CA -0.280 62.760 63.100 -0.101 0.000 0.785 84 P CB 0.784 32.389 31.700 -0.158 0.000 0.923 85 S N 1.063 116.725 115.700 -0.065 0.000 2.632 85 S HA 0.197 4.674 4.470 0.011 0.000 0.267 85 S C 1.328 175.895 174.600 -0.056 0.000 1.276 85 S CA -0.550 57.639 58.200 -0.019 0.000 0.998 85 S CB -0.057 63.157 63.200 0.025 0.000 0.953 85 S HN 0.304 nan 8.310 nan 0.000 0.547 86 L N 0.104 121.350 121.223 0.039 0.000 2.191 86 L HA -0.064 4.283 4.340 0.011 0.000 0.212 86 L C 2.788 179.767 176.870 0.181 0.000 1.103 86 L CA 1.592 56.470 54.840 0.063 0.000 0.769 86 L CB -0.652 41.571 42.059 0.272 0.000 0.908 86 L HN 0.808 nan 8.230 nan 0.000 0.438 87 E N 0.509 120.835 120.200 0.209 0.000 2.107 87 E HA -0.192 4.165 4.350 0.011 0.000 0.191 87 E C 1.706 178.419 176.600 0.188 0.000 0.982 87 E CA 1.194 57.752 56.400 0.264 0.000 0.809 87 E CB 0.033 29.869 29.700 0.227 0.000 0.756 87 E HN 0.323 nan 8.360 nan 0.000 0.459 88 D N 0.155 120.602 120.400 0.078 0.000 2.104 88 D HA -0.163 4.484 4.640 0.011 0.000 0.194 88 D C 2.021 178.320 176.300 -0.003 0.000 0.994 88 D CA 1.148 55.161 54.000 0.020 0.000 0.830 88 D CB -0.200 40.579 40.800 -0.036 0.000 0.959 88 D HN 0.282 nan 8.370 nan 0.000 0.452 89 L N -0.332 120.846 121.223 -0.075 0.000 2.141 89 L HA -0.105 4.242 4.340 0.011 0.000 0.209 89 L C 2.364 179.360 176.870 0.210 0.000 1.094 89 L CA 0.385 55.154 54.840 -0.119 0.000 0.763 89 L CB -0.356 41.265 42.059 -0.731 0.000 0.908 89 L HN -0.073 nan 8.230 nan 0.000 0.437 90 F N 1.407 121.372 119.950 0.024 0.000 2.102 90 F HA -0.253 4.280 4.527 0.011 0.000 0.298 90 F C 2.296 178.027 175.800 -0.115 0.000 1.105 90 F CA 1.642 59.491 58.000 -0.251 0.000 1.239 90 F CB -0.322 38.492 39.000 -0.311 0.000 0.991 90 F HN 0.123 nan 8.300 nan 0.000 0.474 91 D N 0.288 120.680 120.400 -0.014 0.000 2.117 91 D HA -0.189 4.458 4.640 0.011 0.000 0.197 91 D C 2.461 178.721 176.300 -0.068 0.000 0.987 91 D CA 1.302 55.254 54.000 -0.081 0.000 0.829 91 D CB -0.521 40.283 40.800 0.007 0.000 0.961 91 D HN 0.307 nan 8.370 nan 0.000 0.460 92 L N 0.207 121.430 121.223 -0.001 0.000 2.127 92 L HA -0.162 4.185 4.340 0.011 0.000 0.211 92 L C 1.786 178.687 176.870 0.052 0.000 1.089 92 L CA 0.971 55.831 54.840 0.034 0.000 0.757 92 L CB 0.087 42.187 42.059 0.068 0.000 0.899 92 L HN 0.076 nan 8.230 nan 0.000 0.434 93 C N 0.322 119.664 119.300 0.070 0.000 2.435 93 C HA 0.160 4.627 4.460 0.011 0.000 0.326 93 C C 0.309 175.250 174.990 -0.082 0.000 1.328 93 C CA -1.042 58.030 59.018 0.089 0.000 1.741 93 C CB -1.746 26.197 27.740 0.338 0.000 1.998 93 C HN 0.516 nan 8.230 nan 0.000 0.585 94 D N 1.524 121.835 120.400 -0.149 0.000 2.723 94 D HA -0.197 4.449 4.640 0.011 0.000 0.236 94 D C 0.479 176.547 176.300 -0.387 0.000 1.138 94 D CA 0.706 54.585 54.000 -0.202 0.000 0.676 94 D CB -0.889 39.845 40.800 -0.110 0.000 1.069 94 D HN 0.686 nan 8.370 nan 0.000 0.430 95 R N -1.945 118.106 120.500 -0.747 0.000 3.416 95 R HA -0.211 4.136 4.340 0.011 0.000 0.263 95 R C 0.118 175.703 176.300 -1.191 0.000 1.053 95 R CA 1.444 56.643 56.100 -1.502 0.000 0.705 95 R CB -2.107 27.706 30.300 -0.812 0.000 1.124 95 R HN 0.381 nan 8.270 nan 0.000 0.444 96 T N -0.790 113.301 114.554 -0.772 0.000 2.932 96 T HA 0.640 4.997 4.350 0.011 0.000 0.318 96 T C -1.648 173.088 174.700 0.059 0.000 1.265 96 T CA -0.672 61.313 62.100 -0.190 0.000 1.036 96 T CB 1.006 69.840 68.868 -0.057 0.000 1.209 96 T HN 0.100 nan 8.240 nan 0.000 0.484 97 F N 2.547 122.613 119.950 0.192 0.000 2.532 97 F HA 0.546 5.079 4.527 0.010 0.000 0.321 97 F C 1.194 177.021 175.800 0.044 0.000 1.089 97 F CA -1.016 57.041 58.000 0.095 0.000 0.926 97 F CB 1.899 40.928 39.000 0.047 0.000 1.168 97 F HN 0.681 nan 8.300 nan 0.000 0.459 98 T N 0.020 114.676 114.554 0.170 0.000 2.813 98 T HA 0.191 4.548 4.350 0.011 0.000 0.297 98 T C 1.186 175.873 174.700 -0.021 0.000 1.036 98 T CA -0.584 61.542 62.100 0.043 0.000 1.044 98 T CB 0.761 69.586 68.868 -0.071 0.000 0.993 98 T HN 0.534 nan 8.240 nan 0.000 0.535 99 L N 0.925 122.142 121.223 -0.011 0.000 2.042 99 L HA -0.011 4.335 4.340 0.011 0.000 0.210 99 L C 2.666 179.402 176.870 -0.223 0.000 1.076 99 L CA 1.975 56.806 54.840 -0.015 0.000 0.749 99 L CB -1.004 41.153 42.059 0.164 0.000 0.893 99 L HN 0.924 nan 8.230 nan 0.000 0.432 100 K N -1.435 118.597 120.400 -0.613 0.000 2.009 100 K HA -0.201 4.126 4.320 0.011 0.000 0.210 100 K C 1.927 178.231 176.600 -0.493 0.000 1.049 100 K CA 2.165 57.877 56.287 -0.958 0.000 0.929 100 K CB -0.299 31.378 32.500 -1.372 0.000 0.714 100 K HN 0.406 nan 8.250 nan 0.000 0.440 101 T N 0.791 115.076 114.554 -0.448 0.000 2.708 101 T HA -0.103 4.254 4.350 0.011 0.000 0.266 101 T C 1.872 176.389 174.700 -0.304 0.000 1.037 101 T CA 1.431 63.284 62.100 -0.412 0.000 1.146 101 T CB -0.136 68.412 68.868 -0.534 0.000 0.865 101 T HN 0.024 nan 8.240 nan 0.000 0.435 102 V N 1.649 121.437 119.914 -0.210 0.000 2.392 102 V HA -0.143 3.983 4.120 0.011 0.000 0.249 102 V C 2.448 178.333 176.094 -0.348 0.000 1.059 102 V CA 1.512 63.728 62.300 -0.141 0.000 1.051 102 V CB -0.691 31.114 31.823 -0.029 0.000 0.658 102 V HN 0.450 nan 8.190 nan 0.000 0.455 103 L N -1.319 119.697 121.223 -0.346 0.000 2.109 103 L HA -0.138 4.209 4.340 0.011 0.000 0.207 103 L C 2.521 179.182 176.870 -0.348 0.000 1.086 103 L CA 1.429 56.030 54.840 -0.398 0.000 0.760 103 L CB -0.420 41.575 42.059 -0.108 0.000 0.910 103 L HN 0.318 nan 8.230 nan 0.000 0.437 104 M N -0.503 118.862 119.600 -0.392 0.000 2.117 104 M HA -0.209 4.277 4.480 0.011 0.000 0.262 104 M C 2.280 178.524 176.300 -0.093 0.000 1.065 104 M CA 1.822 56.840 55.300 -0.469 0.000 1.114 104 M CB -0.389 31.706 32.600 -0.842 0.000 1.361 104 M HN 0.181 nan 8.290 nan 0.000 0.408 105 I N 0.439 120.955 120.570 -0.090 0.000 2.113 105 I HA -0.275 3.902 4.170 0.011 0.000 0.238 105 I C 2.796 178.863 176.117 -0.084 0.000 1.070 105 I CA 1.457 62.750 61.300 -0.012 0.000 1.332 105 I CB -0.564 37.445 38.000 0.015 0.000 1.044 105 I HN 0.253 nan 8.210 nan 0.000 0.402 106 A N 0.884 123.481 122.820 -0.371 0.000 1.892 106 A HA -0.223 4.104 4.320 0.011 0.000 0.218 106 A C 2.302 179.831 177.584 -0.091 0.000 1.188 106 A CA 1.801 53.464 52.037 -0.622 0.000 0.631 106 A CB -1.017 17.099 19.000 -1.475 0.000 0.822 106 A HN 0.420 nan 8.150 nan 0.000 0.447 107 I N -0.597 119.945 120.570 -0.046 0.000 2.208 107 I HA -0.344 3.833 4.170 0.011 0.000 0.245 107 I C 2.859 179.009 176.117 0.055 0.000 1.097 107 I CA 1.721 63.058 61.300 0.060 0.000 1.363 107 I CB -0.464 37.549 38.000 0.021 0.000 1.051 107 I HN 0.461 nan 8.210 nan 0.000 0.413 108 Q N 0.382 120.219 119.800 0.063 0.000 2.050 108 Q HA -0.184 4.163 4.340 0.011 0.000 0.202 108 Q C 2.394 178.422 176.000 0.046 0.000 0.980 108 Q CA 1.435 57.278 55.803 0.068 0.000 0.840 108 Q CB -0.157 28.658 28.738 0.127 0.000 0.898 108 Q HN 0.535 nan 8.270 nan 0.000 0.424 109 L N 0.125 121.374 121.223 0.044 0.000 2.109 109 L HA -0.146 4.200 4.340 0.011 0.000 0.207 109 L C 2.308 179.232 176.870 0.090 0.000 1.086 109 L CA 0.662 55.508 54.840 0.010 0.000 0.760 109 L CB -0.414 41.593 42.059 -0.086 0.000 0.910 109 L HN 0.254 nan 8.230 nan 0.000 0.437 110 I N -0.132 120.554 120.570 0.194 0.000 2.163 110 I HA -0.311 3.866 4.170 0.011 0.000 0.243 110 I C 2.536 178.711 176.117 0.098 0.000 1.085 110 I CA 1.727 63.168 61.300 0.235 0.000 1.347 110 I CB -0.543 37.643 38.000 0.311 0.000 1.044 110 I HN 0.237 nan 8.210 nan 0.000 0.408 111 T N -0.146 114.442 114.554 0.057 0.000 2.746 111 T HA -0.209 4.147 4.350 0.011 0.000 0.267 111 T C 2.031 176.721 174.700 -0.017 0.000 1.039 111 T CA 1.299 63.398 62.100 -0.001 0.000 1.142 111 T CB -0.234 68.635 68.868 0.002 0.000 0.866 111 T HN 0.128 nan 8.240 nan 0.000 0.444 112 R N 0.672 121.172 120.500 0.001 0.000 2.073 112 R HA 0.091 4.438 4.340 0.011 0.000 0.234 112 R C 2.261 178.549 176.300 -0.021 0.000 1.134 112 R CA 1.374 57.482 56.100 0.013 0.000 0.952 112 R CB -0.660 29.655 30.300 0.026 0.000 0.850 112 R HN 0.268 nan 8.270 nan 0.000 0.433 113 M N 0.454 120.002 119.600 -0.087 0.000 2.200 113 M HA -0.057 4.430 4.480 0.011 0.000 0.265 113 M C 1.867 177.865 176.300 -0.504 0.000 1.066 113 M CA 1.668 56.814 55.300 -0.258 0.000 1.127 113 M CB -0.285 32.218 32.600 -0.162 0.000 1.379 113 M HN 0.257 nan 8.290 nan 0.000 0.420 114 E N -1.369 118.561 120.200 -0.449 0.000 2.097 114 E HA -0.294 4.062 4.350 0.011 0.000 0.196 114 E C 1.989 178.373 176.600 -0.360 0.000 1.000 114 E CA 1.691 57.627 56.400 -0.773 0.000 0.804 114 E CB -0.398 28.745 29.700 -0.928 0.000 0.740 114 E HN 0.665 nan 8.360 nan 0.000 0.454 115 Y N 0.396 120.544 120.300 -0.254 0.000 2.181 115 Y HA -0.217 4.340 4.550 0.011 0.000 0.288 115 Y C 2.092 177.937 175.900 -0.092 0.000 1.146 115 Y CA 1.561 59.579 58.100 -0.137 0.000 1.164 115 Y CB -0.135 38.271 38.460 -0.090 0.000 0.982 115 Y HN -0.076 nan 8.280 nan 0.000 0.515 116 V N 0.282 120.191 119.914 -0.009 0.000 2.255 116 V HA -0.399 3.727 4.120 0.011 0.000 0.247 116 V C 2.117 178.229 176.094 0.031 0.000 1.051 116 V CA 2.560 64.859 62.300 -0.002 0.000 1.018 116 V CB -1.009 30.852 31.823 0.065 0.000 0.641 116 V HN 0.543 nan 8.190 nan 0.000 0.445 117 H N -0.281 118.798 119.070 0.015 0.000 2.352 117 H HA -0.164 4.398 4.556 0.010 0.000 0.299 117 H C 2.469 177.845 175.328 0.079 0.000 1.097 117 H CA 1.517 57.641 56.048 0.125 0.000 1.311 117 H CB -0.208 29.622 29.762 0.112 0.000 1.377 117 H HN 0.384 nan 8.280 nan 0.000 0.504 118 T N 1.044 115.600 114.554 0.003 0.000 2.849 118 T HA -0.093 4.263 4.350 0.011 0.000 0.270 118 T C 1.537 176.117 174.700 -0.200 0.000 1.066 118 T CA 0.983 63.011 62.100 -0.119 0.000 1.130 118 T CB 0.004 68.717 68.868 -0.258 0.000 0.864 118 T HN 0.205 nan 8.240 nan 0.000 0.481 119 K N 1.254 121.489 120.400 -0.277 0.000 2.551 119 K HA 0.262 4.589 4.320 0.011 0.000 0.204 119 K C 0.689 177.183 176.600 -0.177 0.000 1.033 119 K CA 0.023 56.155 56.287 -0.258 0.000 1.187 119 K CB 0.122 32.417 32.500 -0.342 0.000 0.900 119 K HN 0.223 nan 8.250 nan 0.000 0.499 120 S N 0.044 115.645 115.700 -0.165 0.000 3.490 120 S HA -0.162 4.314 4.470 0.011 0.000 0.301 120 S C 0.064 174.504 174.600 -0.265 0.000 1.233 120 S CA 0.606 58.567 58.200 -0.397 0.000 0.914 120 S CB -1.575 61.392 63.200 -0.390 0.000 1.047 120 S HN 0.322 nan 8.310 nan 0.000 0.602 121 L N 1.079 122.331 121.223 0.048 0.000 2.342 121 L HA 0.787 5.134 4.340 0.011 0.000 0.271 121 L C 0.268 177.334 176.870 0.326 0.000 1.008 121 L CA -1.149 53.739 54.840 0.079 0.000 0.818 121 L CB 1.466 43.425 42.059 -0.167 0.000 1.296 121 L HN 0.299 nan 8.230 nan 0.000 0.427 122 I N -1.972 118.726 120.570 0.214 0.000 2.648 122 I HA 0.350 4.527 4.170 0.011 0.000 0.304 122 I C -0.106 176.106 176.117 0.158 0.000 1.009 122 I CA -0.566 60.841 61.300 0.178 0.000 1.114 122 I CB 1.647 39.629 38.000 -0.030 0.000 1.293 122 I HN 0.605 nan 8.210 nan 0.000 0.449 123 Y N 3.204 123.565 120.300 0.102 0.000 2.353 123 Y HA 0.208 4.765 4.550 0.012 0.000 0.294 123 Y C 1.219 177.121 175.900 0.004 0.000 1.135 123 Y CA 0.703 58.842 58.100 0.064 0.000 1.176 123 Y CB 0.354 38.870 38.460 0.094 0.000 1.124 123 Y HN 0.677 nan 8.280 nan 0.000 0.537 124 R N 0.103 120.565 120.500 -0.062 0.000 3.953 124 R HA -0.244 4.103 4.340 0.011 0.000 0.340 124 R C -0.734 175.409 176.300 -0.262 0.000 1.195 124 R CA 1.074 57.096 56.100 -0.130 0.000 0.929 124 R CB -2.138 28.091 30.300 -0.118 0.000 1.402 124 R HN 0.337 nan 8.270 nan 0.000 0.540 125 D N 0.012 120.115 120.400 -0.495 0.000 2.940 125 D HA 0.153 4.799 4.640 0.011 0.000 0.366 125 D C -0.661 175.609 176.300 -0.051 0.000 1.446 125 D CA -0.239 53.522 54.000 -0.399 0.000 0.780 125 D CB 0.773 41.189 40.800 -0.640 0.000 1.206 125 D HN -0.000 nan 8.370 nan 0.000 0.454 126 V N 2.515 122.546 119.914 0.195 0.000 2.529 126 V HA 0.225 4.351 4.120 0.011 0.000 0.292 126 V C 0.391 176.522 176.094 0.062 0.000 1.028 126 V CA 0.705 63.175 62.300 0.283 0.000 1.074 126 V CB 0.377 32.365 31.823 0.275 0.000 0.958 126 V HN 0.320 nan 8.190 nan 0.000 0.481 127 K N 4.992 125.367 120.400 -0.041 0.000 2.660 127 K HA 0.411 4.737 4.320 0.011 0.000 0.285 127 K C -2.838 173.694 176.600 -0.113 0.000 0.997 127 K CA -1.376 54.733 56.287 -0.298 0.000 0.861 127 K CB 1.494 33.948 32.500 -0.076 0.000 1.469 127 K HN 0.138 nan 8.250 nan 0.000 0.395 128 P HA -0.178 nan 4.420 nan 0.000 0.226 128 P C 0.424 177.822 177.300 0.164 0.000 1.153 128 P CA 1.166 64.393 63.100 0.210 0.000 0.777 128 P CB 0.162 32.017 31.700 0.257 0.000 0.794 129 E N -0.172 120.056 120.200 0.047 0.000 2.347 129 E HA -0.093 4.263 4.350 0.011 0.000 0.196 129 E C 0.762 177.320 176.600 -0.070 0.000 1.008 129 E CA 0.687 57.097 56.400 0.017 0.000 0.852 129 E CB -0.884 28.830 29.700 0.024 0.000 0.783 129 E HN 0.282 nan 8.360 nan 0.000 0.505 130 N N 0.053 118.613 118.700 -0.233 0.000 2.235 130 N HA 0.141 4.888 4.740 0.011 0.000 0.209 130 N C -0.977 174.138 175.510 -0.658 0.000 1.122 130 N CA 0.044 52.842 53.050 -0.420 0.000 0.845 130 N CB 0.195 38.390 38.487 -0.487 0.000 1.004 130 N HN 0.058 nan 8.380 nan 0.000 0.499 131 F N 0.891 120.861 119.950 0.032 0.000 2.449 131 F HA 0.493 5.027 4.527 0.011 0.000 0.342 131 F C 0.029 175.858 175.800 0.048 0.000 1.127 131 F CA -0.837 57.192 58.000 0.047 0.000 0.975 131 F CB 1.552 40.590 39.000 0.063 0.000 1.146 131 F HN -0.362 nan 8.300 nan 0.000 0.444 132 L N 4.436 125.796 121.223 0.227 0.000 2.365 132 L HA 0.668 5.014 4.340 0.011 0.000 0.273 132 L C -0.038 176.966 176.870 0.224 0.000 1.000 132 L CA -1.461 53.463 54.840 0.140 0.000 0.819 132 L CB 1.893 43.998 42.059 0.077 0.000 1.284 132 L HN 0.458 nan 8.230 nan 0.000 0.418 133 V N -0.264 119.711 119.914 0.101 0.000 3.185 133 V HA 0.557 4.684 4.120 0.011 0.000 0.305 133 V C 0.872 177.073 176.094 0.179 0.000 1.090 133 V CA -0.290 62.108 62.300 0.162 0.000 1.107 133 V CB 0.504 32.361 31.823 0.056 0.000 1.061 133 V HN 0.830 nan 8.190 nan 0.000 0.480 134 G N 0.812 109.752 108.800 0.234 0.000 2.684 134 G HA2 0.340 4.306 3.960 0.011 0.000 0.255 134 G HA3 0.340 4.306 3.960 0.011 0.000 0.255 134 G C -0.067 174.840 174.900 0.012 0.000 1.219 134 G CA -0.751 44.413 45.100 0.106 0.000 0.901 134 G HN 1.066 nan 8.290 nan 0.000 0.548 135 R N 0.648 121.139 120.500 -0.015 0.000 2.347 135 R HA 0.247 4.593 4.340 0.011 0.000 0.304 135 R C -2.206 174.084 176.300 -0.015 0.000 1.072 135 R CA -1.106 54.985 56.100 -0.016 0.000 0.980 135 R CB 0.378 30.676 30.300 -0.004 0.000 0.986 135 R HN 0.178 nan 8.270 nan 0.000 0.448 136 P HA -0.079 nan 4.420 nan 0.000 0.261 136 P C 0.373 177.667 177.300 -0.010 0.000 1.165 136 P CA 1.472 64.558 63.100 -0.023 0.000 0.759 136 P CB 0.667 32.364 31.700 -0.005 0.000 0.772 137 G N 1.654 110.444 108.800 -0.017 0.000 2.284 137 G HA2 -0.258 3.709 3.960 0.011 0.000 0.247 137 G HA3 -0.258 3.709 3.960 0.011 0.000 0.247 137 G C 0.440 175.343 174.900 0.005 0.000 1.012 137 G CA 0.440 45.542 45.100 0.003 0.000 0.618 137 G HN 0.823 nan 8.290 nan 0.000 0.521 138 T N -1.255 113.301 114.554 0.002 0.000 2.860 138 T HA 0.530 4.887 4.350 0.011 0.000 0.299 138 T C 1.300 176.006 174.700 0.010 0.000 1.045 138 T CA 0.704 62.812 62.100 0.014 0.000 1.071 138 T CB 1.559 70.441 68.868 0.023 0.000 0.985 138 T HN 0.292 nan 8.240 nan 0.000 0.537 139 K N 0.290 120.703 120.400 0.020 0.000 2.032 139 K HA -0.080 4.247 4.320 0.011 0.000 0.209 139 K C 1.749 178.358 176.600 0.014 0.000 1.048 139 K CA 1.145 57.443 56.287 0.019 0.000 0.927 139 K CB -0.012 32.501 32.500 0.022 0.000 0.712 139 K HN 0.414 nan 8.250 nan 0.000 0.441 140 R N 1.270 121.788 120.500 0.030 0.000 2.568 140 R HA -0.002 4.345 4.340 0.011 0.000 0.288 140 R C 1.377 177.723 176.300 0.077 0.000 1.077 140 R CA 0.173 56.299 56.100 0.044 0.000 1.102 140 R CB -0.017 30.340 30.300 0.094 0.000 1.278 140 R HN 0.510 nan 8.270 nan 0.000 0.560 141 Q N -0.750 119.055 119.800 0.008 0.000 2.364 141 Q HA -0.101 4.245 4.340 0.011 0.000 0.207 141 Q C 0.658 176.639 176.000 -0.032 0.000 0.970 141 Q CA 1.289 57.068 55.803 -0.040 0.000 0.888 141 Q CB -0.034 28.610 28.738 -0.156 0.000 0.951 141 Q HN 0.336 nan 8.270 nan 0.000 0.469 142 H N 0.023 119.173 119.070 0.132 0.000 2.551 142 H HA 0.421 4.983 4.556 0.011 0.000 0.271 142 H C 0.161 175.656 175.328 0.277 0.000 0.984 142 H CA 0.379 56.582 56.048 0.259 0.000 1.164 142 H CB 0.366 30.210 29.762 0.138 0.000 1.437 142 H HN 0.379 nan 8.280 nan 0.000 0.550 143 A N 1.407 124.342 122.820 0.192 0.000 2.371 143 A HA 0.407 4.734 4.320 0.011 0.000 0.257 143 A C 0.334 177.939 177.584 0.036 0.000 1.089 143 A CA -0.313 51.772 52.037 0.081 0.000 0.794 143 A CB 0.169 19.093 19.000 -0.128 0.000 1.029 143 A HN 0.214 nan 8.150 nan 0.000 0.488 144 I N 1.898 122.480 120.570 0.020 0.000 2.353 144 I HA 0.335 4.511 4.170 0.011 0.000 0.293 144 I C -0.325 175.735 176.117 -0.096 0.000 0.992 144 I CA -0.309 61.026 61.300 0.059 0.000 1.268 144 I CB 1.082 39.160 38.000 0.131 0.000 1.387 144 I HN 0.723 nan 8.210 nan 0.000 0.478 145 H N 4.978 124.153 119.070 0.175 0.000 2.621 145 H HA 0.575 5.138 4.556 0.010 0.000 0.360 145 H C -0.757 174.701 175.328 0.216 0.000 1.163 145 H CA -0.672 55.475 56.048 0.165 0.000 1.194 145 H CB 2.389 32.228 29.762 0.127 0.000 1.649 145 H HN 0.469 nan 8.280 nan 0.000 0.532 146 I N 3.551 124.303 120.570 0.303 0.000 2.412 146 I HA 0.423 4.600 4.170 0.011 0.000 0.296 146 I C -0.819 175.361 176.117 0.105 0.000 0.987 146 I CA -0.692 60.683 61.300 0.125 0.000 1.180 146 I CB 0.465 38.491 38.000 0.043 0.000 1.340 146 I HN 0.632 nan 8.210 nan 0.000 0.455 147 I N 3.480 123.991 120.570 -0.097 0.000 3.206 147 I HA 0.630 4.807 4.170 0.011 0.000 0.313 147 I C -0.995 174.951 176.117 -0.285 0.000 1.103 147 I CA -0.719 60.587 61.300 0.010 0.000 0.985 147 I CB 1.793 39.852 38.000 0.098 0.000 1.240 147 I HN 0.575 nan 8.210 nan 0.000 0.464 148 D N 1.503 121.838 120.400 -0.109 0.000 4.161 148 D HA -0.191 4.456 4.640 0.011 0.000 0.246 148 D C -0.911 175.130 176.300 -0.432 0.000 1.064 148 D CA 0.642 54.555 54.000 -0.144 0.000 1.187 148 D CB -0.640 40.093 40.800 -0.113 0.000 0.871 148 D HN 0.580 nan 8.370 nan 0.000 0.413 149 F N 0.528 120.464 119.950 -0.024 0.000 2.730 149 F HA 0.359 4.892 4.527 0.010 0.000 0.295 149 F C 2.185 178.038 175.800 0.088 0.000 1.143 149 F CA 0.165 58.155 58.000 -0.016 0.000 1.367 149 F CB 0.631 39.599 39.000 -0.054 0.000 0.970 149 F HN 0.358 nan 8.300 nan 0.000 0.514 150 G N 0.057 108.901 108.800 0.072 0.000 2.448 150 G HA2 -0.162 3.805 3.960 0.011 0.000 0.219 150 G HA3 -0.162 3.805 3.960 0.011 0.000 0.219 150 G C 1.448 176.372 174.900 0.040 0.000 1.127 150 G CA 0.614 45.757 45.100 0.071 0.000 0.766 150 G HN 0.414 nan 8.290 nan 0.000 0.552 151 L N 0.386 121.566 121.223 -0.071 0.000 2.640 151 L HA 0.394 4.740 4.340 0.011 0.000 0.230 151 L C 1.715 178.535 176.870 -0.084 0.000 1.123 151 L CA -0.442 54.343 54.840 -0.092 0.000 0.900 151 L CB 0.084 42.034 42.059 -0.181 0.000 1.146 151 L HN 0.205 nan 8.230 nan 0.000 0.484 152 A N 1.366 124.153 122.820 -0.055 0.000 2.429 152 A HA 0.320 4.647 4.320 0.011 0.000 0.242 152 A C 0.152 177.664 177.584 -0.120 0.000 1.088 152 A CA 0.299 52.243 52.037 -0.155 0.000 0.784 152 A CB 0.420 19.243 19.000 -0.294 0.000 1.038 152 A HN 0.252 nan 8.150 nan 0.000 0.501 153 K N 0.671 120.947 120.400 -0.206 0.000 2.557 153 K HA 0.256 4.583 4.320 0.011 0.000 0.261 153 K C -1.133 175.422 176.600 -0.074 0.000 0.932 153 K CA -0.432 55.827 56.287 -0.047 0.000 0.829 153 K CB 1.278 33.792 32.500 0.023 0.000 1.358 153 K HN 0.746 nan 8.250 nan 0.000 0.430 154 E N 3.233 123.425 120.200 -0.014 0.000 2.366 154 E HA -0.028 4.328 4.350 0.011 0.000 0.266 154 E C -0.226 176.362 176.600 -0.020 0.000 1.015 154 E CA 0.165 56.536 56.400 -0.049 0.000 0.906 154 E CB 0.296 29.978 29.700 -0.030 0.000 0.979 154 E HN 0.554 nan 8.360 nan 0.000 0.443 155 Y N 2.600 122.805 120.300 -0.157 0.000 2.458 155 Y HA 0.319 4.876 4.550 0.011 0.000 0.256 155 Y C 0.079 175.819 175.900 -0.267 0.000 1.159 155 Y CA -0.345 57.602 58.100 -0.256 0.000 1.261 155 Y CB 0.567 38.779 38.460 -0.415 0.000 1.119 155 Y HN 0.164 nan 8.280 nan 0.000 0.524 156 I N 2.991 123.219 120.570 -0.569 0.000 2.382 156 I HA 0.130 4.307 4.170 0.011 0.000 0.285 156 I C -0.375 175.630 176.117 -0.187 0.000 1.007 156 I CA -0.893 60.178 61.300 -0.381 0.000 1.142 156 I CB 0.987 38.701 38.000 -0.476 0.000 1.289 156 I HN 0.213 nan 8.210 nan 0.000 0.453 157 D N 9.110 129.462 120.400 -0.081 0.000 2.493 157 D HA 0.021 4.668 4.640 0.011 0.000 0.240 157 D C -1.708 174.562 176.300 -0.050 0.000 1.142 157 D CA -0.827 53.150 54.000 -0.038 0.000 0.872 157 D CB 2.061 42.863 40.800 0.003 0.000 1.173 157 D HN 0.242 nan 8.370 nan 0.000 0.467 158 P HA -0.014 nan 4.420 nan 0.000 0.224 158 P C 0.986 178.269 177.300 -0.028 0.000 1.157 158 P CA 1.155 64.229 63.100 -0.044 0.000 0.799 158 P CB 0.169 31.848 31.700 -0.035 0.000 0.809 159 E N 0.388 120.579 120.200 -0.016 0.000 2.008 159 E HA -0.151 4.205 4.350 0.011 0.000 0.191 159 E C 1.971 178.566 176.600 -0.009 0.000 0.986 159 E CA 2.197 58.591 56.400 -0.009 0.000 0.807 159 E CB -2.189 27.509 29.700 -0.003 0.000 0.766 159 E HN 0.413 nan 8.360 nan 0.000 0.450 160 T N -3.306 111.246 114.554 -0.004 0.000 3.035 160 T HA 0.254 4.610 4.350 0.011 0.000 0.268 160 T C 1.804 176.501 174.700 -0.004 0.000 1.109 160 T CA 2.418 64.518 62.100 0.001 0.000 1.119 160 T CB -0.406 68.470 68.868 0.012 0.000 0.900 160 T HN 1.416 nan 8.240 nan 0.000 0.503 161 K N -0.521 119.869 120.400 -0.017 0.000 3.274 161 K HA -0.169 4.158 4.320 0.011 0.000 0.300 161 K C 0.391 176.983 176.600 -0.014 0.000 1.230 161 K CA 1.583 57.853 56.287 -0.028 0.000 0.884 161 K CB -3.006 29.480 32.500 -0.024 0.000 1.242 161 K HN 1.181 nan 8.250 nan 0.000 0.467 162 K N -0.442 119.964 120.400 0.009 0.000 2.259 162 K HA 0.671 4.997 4.320 0.011 0.000 0.249 162 K C -0.174 176.495 176.600 0.115 0.000 0.942 162 K CA -0.651 55.671 56.287 0.058 0.000 0.816 162 K CB 1.522 34.053 32.500 0.053 0.000 1.155 162 K HN 0.613 nan 8.250 nan 0.000 0.428 163 H N 1.671 120.803 119.070 0.102 0.000 2.972 163 H HA 0.094 4.657 4.556 0.011 0.000 0.343 163 H C 0.572 176.077 175.328 0.295 0.000 1.054 163 H CA 0.108 56.296 56.048 0.232 0.000 1.412 163 H CB 0.257 30.247 29.762 0.380 0.000 1.385 163 H HN 0.742 nan 8.280 nan 0.000 0.600 164 I N 3.722 124.502 120.570 0.349 0.000 2.813 164 I HA 0.161 4.337 4.170 0.011 0.000 0.287 164 I C -2.196 174.334 176.117 0.688 0.000 1.196 164 I CA -1.678 59.859 61.300 0.395 0.000 1.421 164 I CB 0.205 38.352 38.000 0.245 0.000 1.365 164 I HN 0.375 nan 8.210 nan 0.000 0.591 165 P HA 0.011 nan 4.420 nan 0.000 0.274 165 P C -0.967 176.483 177.300 0.251 0.000 1.231 165 P CA 0.008 63.376 63.100 0.446 0.000 0.790 165 P CB 0.424 32.268 31.700 0.241 0.000 0.951 166 Y N 2.753 122.940 120.300 -0.189 0.000 2.578 166 Y HA 0.207 4.765 4.550 0.012 0.000 0.339 166 Y C 0.589 176.252 175.900 -0.395 0.000 1.231 166 Y CA 0.698 58.262 58.100 -0.894 0.000 1.461 166 Y CB 0.458 38.373 38.460 -0.909 0.000 1.323 166 Y HN 0.340 nan 8.280 nan 0.000 0.590 167 R N 4.397 124.189 120.500 -1.180 0.000 2.629 167 R HA 0.294 4.640 4.340 0.011 0.000 0.266 167 R C -1.474 174.282 176.300 -0.908 0.000 1.051 167 R CA -0.571 55.100 56.100 -0.713 0.000 0.895 167 R CB 1.982 32.083 30.300 -0.332 0.000 1.246 167 R HN 0.981 nan 8.270 nan 0.000 0.459 168 E N -0.050 119.809 120.200 -0.569 0.000 2.450 168 E HA 0.318 4.675 4.350 0.011 0.000 0.248 168 E C -0.752 175.661 176.600 -0.312 0.000 0.930 168 E CA -0.844 55.246 56.400 -0.517 0.000 0.854 168 E CB 1.143 30.502 29.700 -0.568 0.000 1.355 168 E HN 0.798 nan 8.360 nan 0.000 0.402 169 H N -0.682 118.303 119.070 -0.142 0.000 2.776 169 H HA -0.145 4.416 4.556 0.010 0.000 0.300 169 H C -0.592 174.670 175.328 -0.110 0.000 1.161 169 H CA 0.453 56.438 56.048 -0.105 0.000 1.147 169 H CB -1.041 28.672 29.762 -0.082 0.000 1.366 169 H HN -0.018 nan 8.280 nan 0.000 0.397 170 K N 1.427 121.785 120.400 -0.070 0.000 2.295 170 K HA 0.262 4.588 4.320 0.011 0.000 0.270 170 K C 0.825 177.372 176.600 -0.089 0.000 1.011 170 K CA 0.246 56.485 56.287 -0.081 0.000 0.953 170 K CB 1.143 33.575 32.500 -0.112 0.000 0.956 170 K HN 0.331 nan 8.250 nan 0.000 0.477 171 S N 2.068 117.714 115.700 -0.090 0.000 2.554 171 S HA 0.382 4.859 4.470 0.011 0.000 0.278 171 S C 0.103 174.594 174.600 -0.183 0.000 1.242 171 S CA -0.939 57.192 58.200 -0.115 0.000 1.051 171 S CB 0.501 63.655 63.200 -0.077 0.000 0.986 171 S HN 0.416 nan 8.310 nan 0.000 0.502 172 L N 2.949 123.993 121.223 -0.300 0.000 2.260 172 L HA 0.458 4.805 4.340 0.011 0.000 0.289 172 L C 0.489 177.119 176.870 -0.400 0.000 1.057 172 L CA -0.311 54.223 54.840 -0.509 0.000 0.811 172 L CB 1.094 42.517 42.059 -1.060 0.000 1.184 172 L HN 0.782 nan 8.230 nan 0.000 0.429 173 T N 2.191 116.606 114.554 -0.232 0.000 2.893 173 T HA 0.837 5.193 4.350 0.011 0.000 0.293 173 T C -0.323 174.346 174.700 -0.051 0.000 1.027 173 T CA 0.025 62.081 62.100 -0.073 0.000 0.988 173 T CB 1.734 70.575 68.868 -0.045 0.000 1.043 173 T HN 0.953 nan 8.240 nan 0.000 0.461 174 G N 1.874 110.703 108.800 0.049 0.000 2.326 174 G HA2 0.180 4.147 3.960 0.011 0.000 0.413 174 G HA3 0.180 4.147 3.960 0.011 0.000 0.413 174 G C -0.803 174.174 174.900 0.127 0.000 1.444 174 G CA -0.725 44.401 45.100 0.043 0.000 1.002 174 G HN 0.774 nan 8.290 nan 0.000 0.649 175 T N 1.637 116.241 114.554 0.083 0.000 2.737 175 T HA 0.496 4.853 4.350 0.011 0.000 0.296 175 T C 1.739 176.455 174.700 0.026 0.000 0.922 175 T CA 0.845 62.979 62.100 0.057 0.000 1.079 175 T CB 1.331 70.265 68.868 0.109 0.000 0.892 175 T HN 1.561 nan 8.240 nan 0.000 0.514 176 A N 4.151 126.954 122.820 -0.028 0.000 1.978 176 A HA -0.151 4.175 4.320 0.011 0.000 0.220 176 A C 2.334 179.869 177.584 -0.081 0.000 1.170 176 A CA 1.350 53.366 52.037 -0.035 0.000 0.636 176 A CB -0.436 18.446 19.000 -0.196 0.000 0.810 176 A HN 0.789 nan 8.150 nan 0.000 0.448 177 R N -1.889 118.490 120.500 -0.202 0.000 2.096 177 R HA -0.158 4.188 4.340 0.011 0.000 0.235 177 R C 1.092 177.191 176.300 -0.335 0.000 1.127 177 R CA 1.845 57.758 56.100 -0.312 0.000 0.968 177 R CB -0.199 29.614 30.300 -0.811 0.000 0.861 177 R HN 0.655 nan 8.270 nan 0.000 0.440 178 Y N -0.277 120.041 120.300 0.029 0.000 2.444 178 Y HA 0.188 4.744 4.550 0.010 0.000 0.249 178 Y C 0.649 176.600 175.900 0.086 0.000 1.134 178 Y CA -0.492 57.640 58.100 0.053 0.000 1.261 178 Y CB 0.004 38.474 38.460 0.017 0.000 1.143 178 Y HN 0.020 nan 8.280 nan 0.000 0.523 179 M N 0.296 119.940 119.600 0.073 0.000 2.245 179 M HA 0.294 4.781 4.480 0.011 0.000 0.330 179 M C 0.775 177.144 176.300 0.115 0.000 1.098 179 M CA -0.340 54.985 55.300 0.042 0.000 1.172 179 M CB 0.550 33.050 32.600 -0.166 0.000 1.467 179 M HN 0.136 nan 8.290 nan 0.000 0.454 180 S N 2.033 117.838 115.700 0.175 0.000 2.589 180 S HA 0.212 4.688 4.470 0.011 0.000 0.265 180 S C 0.856 175.576 174.600 0.201 0.000 1.342 180 S CA -0.593 57.753 58.200 0.244 0.000 1.005 180 S CB 0.457 63.739 63.200 0.136 0.000 0.909 180 S HN 0.796 nan 8.310 nan 0.000 0.555 181 I N 1.282 121.956 120.570 0.172 0.000 2.315 181 I HA -0.156 4.020 4.170 0.011 0.000 0.248 181 I C 2.110 178.279 176.117 0.087 0.000 1.117 181 I CA 0.994 62.355 61.300 0.102 0.000 1.404 181 I CB -0.544 37.468 38.000 0.021 0.000 1.071 181 I HN 0.631 nan 8.210 nan 0.000 0.419 182 N N 0.330 119.066 118.700 0.061 0.000 2.309 182 N HA -0.114 4.632 4.740 0.011 0.000 0.182 182 N C 1.783 177.303 175.510 0.017 0.000 1.018 182 N CA 1.491 54.564 53.050 0.039 0.000 0.876 182 N CB -0.374 38.141 38.487 0.047 0.000 0.972 182 N HN 0.336 nan 8.380 nan 0.000 0.434 183 T N 0.215 114.774 114.554 0.008 0.000 2.737 183 T HA -0.089 4.267 4.350 0.011 0.000 0.265 183 T C 1.566 176.208 174.700 -0.097 0.000 1.038 183 T CA 0.875 62.936 62.100 -0.066 0.000 1.144 183 T CB -0.400 68.409 68.868 -0.099 0.000 0.866 183 T HN 0.354 nan 8.240 nan 0.000 0.434 184 H N 1.049 120.071 119.070 -0.081 0.000 2.431 184 H HA -0.010 4.553 4.556 0.012 0.000 0.297 184 H C 1.996 177.270 175.328 -0.091 0.000 1.115 184 H CA 1.086 57.078 56.048 -0.092 0.000 1.277 184 H CB -0.321 29.386 29.762 -0.091 0.000 1.372 184 H HN 0.307 nan 8.280 nan 0.000 0.516 185 L N -0.545 120.705 121.223 0.045 0.000 2.599 185 L HA 0.056 4.403 4.340 0.011 0.000 0.230 185 L C 1.619 178.450 176.870 -0.066 0.000 1.141 185 L CA 0.579 55.413 54.840 -0.010 0.000 0.877 185 L CB 0.188 42.238 42.059 -0.015 0.000 1.009 185 L HN 0.377 nan 8.230 nan 0.000 0.447 186 G N 0.004 108.750 108.800 -0.090 0.000 2.141 186 G HA2 -0.278 3.688 3.960 0.011 0.000 0.242 186 G HA3 -0.278 3.688 3.960 0.011 0.000 0.242 186 G C 0.192 174.984 174.900 -0.180 0.000 0.982 186 G CA -0.146 44.875 45.100 -0.131 0.000 0.662 186 G HN 0.281 nan 8.290 nan 0.000 0.527 187 K N 0.533 120.837 120.400 -0.161 0.000 2.295 187 K HA 0.468 4.794 4.320 0.011 0.000 0.270 187 K C 0.592 177.083 176.600 -0.183 0.000 1.011 187 K CA -0.409 55.742 56.287 -0.225 0.000 0.953 187 K CB 0.586 33.037 32.500 -0.081 0.000 0.956 187 K HN 0.297 nan 8.250 nan 0.000 0.477 188 E N 2.267 122.305 120.200 -0.270 0.000 2.558 188 E HA -0.137 4.220 4.350 0.011 0.000 0.255 188 E C -0.708 175.960 176.600 0.112 0.000 0.968 188 E CA 0.648 57.005 56.400 -0.072 0.000 0.939 188 E CB 0.271 29.939 29.700 -0.053 0.000 0.921 188 E HN 0.243 nan 8.360 nan 0.000 0.477 189 Q N 2.369 122.205 119.800 0.059 0.000 2.392 189 Q HA 0.280 4.627 4.340 0.011 0.000 0.262 189 Q C -0.280 175.731 176.000 0.018 0.000 1.003 189 Q CA 0.160 55.990 55.803 0.045 0.000 0.888 189 Q CB 1.067 29.801 28.738 -0.007 0.000 1.260 189 Q HN 0.738 nan 8.270 nan 0.000 0.435 190 S N 0.782 116.423 115.700 -0.098 0.000 2.851 190 S HA 0.411 4.887 4.470 0.011 0.000 0.313 190 S C 0.471 174.856 174.600 -0.359 0.000 1.163 190 S CA -1.005 56.992 58.200 -0.338 0.000 0.850 190 S CB 1.145 63.964 63.200 -0.636 0.000 1.245 190 S HN 0.671 nan 8.310 nan 0.000 0.558 191 R N 1.074 121.221 120.500 -0.589 0.000 2.103 191 R HA -0.151 4.195 4.340 0.011 0.000 0.242 191 R C 2.562 178.733 176.300 -0.215 0.000 1.142 191 R CA 2.041 57.743 56.100 -0.665 0.000 0.960 191 R CB -0.624 29.199 30.300 -0.795 0.000 0.858 191 R HN 0.766 nan 8.270 nan 0.000 0.439 192 R N 0.803 121.185 120.500 -0.196 0.000 2.139 192 R HA -0.152 4.194 4.340 0.011 0.000 0.243 192 R C 1.016 177.299 176.300 -0.029 0.000 1.145 192 R CA 1.963 57.998 56.100 -0.108 0.000 0.976 192 R CB -0.490 29.726 30.300 -0.140 0.000 0.866 192 R HN 0.269 nan 8.270 nan 0.000 0.449 193 D N 0.921 121.309 120.400 -0.020 0.000 2.194 193 D HA -0.089 4.557 4.640 0.011 0.000 0.204 193 D C 1.196 177.552 176.300 0.093 0.000 0.964 193 D CA 0.934 54.954 54.000 0.033 0.000 0.846 193 D CB -0.152 40.659 40.800 0.019 0.000 0.962 193 D HN 0.269 nan 8.370 nan 0.000 0.490 194 D N 1.017 121.498 120.400 0.135 0.000 2.097 194 D HA -0.093 4.553 4.640 0.011 0.000 0.195 194 D C 2.410 178.831 176.300 0.203 0.000 0.989 194 D CA 0.561 54.698 54.000 0.229 0.000 0.827 194 D CB -0.247 40.789 40.800 0.393 0.000 0.966 194 D HN 0.244 nan 8.370 nan 0.000 0.456 195 L N 0.565 121.912 121.223 0.208 0.000 2.141 195 L HA -0.087 4.259 4.340 0.011 0.000 0.209 195 L C 2.452 179.438 176.870 0.193 0.000 1.094 195 L CA 0.843 55.820 54.840 0.229 0.000 0.763 195 L CB -0.370 41.801 42.059 0.187 0.000 0.908 195 L HN 0.031 nan 8.230 nan 0.000 0.437 196 E N 0.854 121.107 120.200 0.089 0.000 2.072 196 E HA -0.218 4.139 4.350 0.011 0.000 0.191 196 E C 2.279 178.860 176.600 -0.032 0.000 0.985 196 E CA 1.150 57.558 56.400 0.014 0.000 0.801 196 E CB 0.022 29.719 29.700 -0.005 0.000 0.750 196 E HN 0.411 nan 8.360 nan 0.000 0.452 197 A N 1.299 124.184 122.820 0.108 0.000 1.883 197 A HA -0.185 4.141 4.320 0.011 0.000 0.217 197 A C 2.231 179.818 177.584 0.005 0.000 1.186 197 A CA 1.373 53.528 52.037 0.197 0.000 0.624 197 A CB -0.811 18.307 19.000 0.197 0.000 0.822 197 A HN 0.345 nan 8.150 nan 0.000 0.444 198 L N -0.745 120.396 121.223 -0.137 0.000 2.013 198 L HA -0.204 4.142 4.340 0.011 0.000 0.212 198 L C 2.864 179.079 176.870 -1.093 0.000 1.073 198 L CA 1.325 55.791 54.840 -0.623 0.000 0.753 198 L CB -0.968 40.783 42.059 -0.514 0.000 0.890 198 L HN 0.518 nan 8.230 nan 0.000 0.432 199 G N -1.296 107.219 108.800 -0.475 0.000 2.440 199 G HA2 -0.278 3.689 3.960 0.011 0.000 0.218 199 G HA3 -0.278 3.689 3.960 0.011 0.000 0.218 199 G C 1.194 176.019 174.900 -0.126 0.000 1.154 199 G CA 0.968 45.927 45.100 -0.234 0.000 0.767 199 G HN 0.472 nan 8.290 nan 0.000 0.552 200 H N -0.906 118.190 119.070 0.043 0.000 2.353 200 H HA 0.043 4.605 4.556 0.010 0.000 0.300 200 H C 2.454 177.824 175.328 0.069 0.000 1.090 200 H CA 1.469 57.626 56.048 0.180 0.000 1.327 200 H CB -0.071 29.896 29.762 0.342 0.000 1.383 200 H HN 0.319 nan 8.280 nan 0.000 0.508 201 M N 0.129 119.694 119.600 -0.058 0.000 2.175 201 M HA -0.167 4.319 4.480 0.011 0.000 0.264 201 M C 1.083 177.098 176.300 -0.476 0.000 1.063 201 M CA 1.459 56.508 55.300 -0.418 0.000 1.119 201 M CB 0.047 32.209 32.600 -0.730 0.000 1.377 201 M HN 0.148 nan 8.290 nan 0.000 0.415 202 F N 0.303 120.095 119.950 -0.263 0.000 2.126 202 F HA -0.229 4.305 4.527 0.011 0.000 0.299 202 F C 2.256 177.986 175.800 -0.115 0.000 1.096 202 F CA 1.157 59.061 58.000 -0.160 0.000 1.255 202 F CB -1.217 37.673 39.000 -0.184 0.000 0.997 202 F HN 0.203 nan 8.300 nan 0.000 0.479 203 M N -1.455 118.193 119.600 0.080 0.000 2.254 203 M HA -0.167 4.320 4.480 0.011 0.000 0.265 203 M C 2.172 178.450 176.300 -0.037 0.000 1.066 203 M CA 1.024 56.306 55.300 -0.029 0.000 1.123 203 M CB -1.577 31.047 32.600 0.041 0.000 1.388 203 M HN 0.247 nan 8.290 nan 0.000 0.425 204 Y N 1.366 121.584 120.300 -0.136 0.000 2.053 204 Y HA -0.302 4.255 4.550 0.012 0.000 0.277 204 Y C 2.034 177.890 175.900 -0.072 0.000 1.159 204 Y CA 1.878 59.885 58.100 -0.154 0.000 1.125 204 Y CB -0.715 37.623 38.460 -0.203 0.000 0.969 204 Y HN 0.041 nan 8.280 nan 0.000 0.492 205 F N -0.078 119.716 119.950 -0.259 0.000 2.126 205 F HA -0.236 4.298 4.527 0.011 0.000 0.299 205 F C 2.406 178.177 175.800 -0.049 0.000 1.096 205 F CA 1.321 59.126 58.000 -0.325 0.000 1.255 205 F CB -1.362 37.626 39.000 -0.020 0.000 0.997 205 F HN 0.129 nan 8.300 nan 0.000 0.479 206 L N -0.616 120.654 121.223 0.078 0.000 2.027 206 L HA -0.172 4.175 4.340 0.011 0.000 0.206 206 L C 2.544 179.343 176.870 -0.119 0.000 1.074 206 L CA 1.388 56.152 54.840 -0.127 0.000 0.745 206 L CB -0.452 41.250 42.059 -0.595 0.000 0.898 206 L HN 0.001 nan 8.230 nan 0.000 0.433 207 R N -0.752 119.636 120.500 -0.186 0.000 2.153 207 R HA 0.047 4.393 4.340 0.011 0.000 0.218 207 R C 1.612 177.956 176.300 0.073 0.000 1.072 207 R CA 0.832 56.955 56.100 0.039 0.000 0.990 207 R CB -0.107 30.191 30.300 -0.003 0.000 0.889 207 R HN 0.505 nan 8.270 nan 0.000 0.452 208 G N 0.155 108.981 108.800 0.043 0.000 2.279 208 G HA2 -0.300 3.666 3.960 0.011 0.000 0.223 208 G HA3 -0.300 3.666 3.960 0.011 0.000 0.223 208 G C 0.172 175.072 174.900 0.000 0.000 1.015 208 G CA 0.166 45.289 45.100 0.039 0.000 0.621 208 G HN 0.561 nan 8.290 nan 0.000 0.506 209 S N -1.096 114.608 115.700 0.007 0.000 2.611 209 S HA 0.771 5.248 4.470 0.011 0.000 0.268 209 S C -1.064 173.511 174.600 -0.042 0.000 1.156 209 S CA -0.806 57.432 58.200 0.065 0.000 0.817 209 S CB 1.945 65.160 63.200 0.026 0.000 1.122 209 S HN 0.897 nan 8.310 nan 0.000 0.466 210 L N 1.365 122.471 121.223 -0.196 0.000 2.334 210 L HA 0.552 4.898 4.340 0.011 0.000 0.273 210 L C -1.648 174.776 176.870 -0.743 0.000 1.013 210 L CA -2.569 51.868 54.840 -0.672 0.000 0.816 210 L CB 2.196 43.555 42.059 -1.166 0.000 1.278 210 L HN 0.537 nan 8.230 nan 0.000 0.431 211 P HA -0.119 nan 4.420 nan 0.000 0.230 211 P C 0.599 177.829 177.300 -0.115 0.000 1.158 211 P CA 0.986 63.909 63.100 -0.296 0.000 0.769 211 P CB -0.071 31.561 31.700 -0.114 0.000 0.807 212 W N -1.038 120.245 121.300 -0.028 0.000 3.278 212 W HA 0.391 5.058 4.660 0.011 0.000 0.308 212 W C 0.444 176.922 176.519 -0.069 0.000 1.253 212 W CA -0.639 56.672 57.345 -0.057 0.000 1.759 212 W CB -1.329 28.076 29.460 -0.091 0.000 1.093 212 W HN -0.182 nan 8.180 nan 0.000 0.648 213 Q N 1.138 120.872 119.800 -0.110 0.000 2.361 213 Q HA 0.312 4.659 4.340 0.011 0.000 0.276 213 Q C 1.384 177.381 176.000 -0.005 0.000 1.022 213 Q CA 1.553 57.322 55.803 -0.056 0.000 0.898 213 Q CB 0.720 29.402 28.738 -0.092 0.000 1.246 213 Q HN 0.537 nan 8.270 nan 0.000 0.410 214 G N 1.938 110.739 108.800 0.002 0.000 2.157 214 G HA2 -0.261 3.706 3.960 0.011 0.000 0.248 214 G HA3 -0.261 3.706 3.960 0.011 0.000 0.248 214 G C -0.038 174.868 174.900 0.009 0.000 0.979 214 G CA -0.317 44.785 45.100 0.003 0.000 0.650 214 G HN 0.472 nan 8.290 nan 0.000 0.529 215 L N 0.492 121.727 121.223 0.021 0.000 2.380 215 L HA 0.504 4.851 4.340 0.011 0.000 0.273 215 L C 0.665 177.532 176.870 -0.005 0.000 1.138 215 L CA -0.001 54.850 54.840 0.019 0.000 0.832 215 L CB 0.919 43.003 42.059 0.041 0.000 1.124 215 L HN 0.106 nan 8.230 nan 0.000 0.454 216 K N 2.599 122.995 120.400 -0.005 0.000 2.375 216 K HA 0.889 5.216 4.320 0.011 0.000 0.249 216 K C -0.976 175.618 176.600 -0.010 0.000 0.942 216 K CA -0.713 55.565 56.287 -0.014 0.000 0.806 216 K CB 2.496 34.990 32.500 -0.010 0.000 1.227 216 K HN 0.633 nan 8.250 nan 0.000 0.430 217 A N 0.786 123.597 122.820 -0.014 0.000 2.564 217 A HA 0.367 4.693 4.320 0.011 0.000 0.288 217 A C -0.482 177.100 177.584 -0.004 0.000 1.164 217 A CA -0.648 51.385 52.037 -0.006 0.000 0.712 217 A CB 0.921 19.919 19.000 -0.003 0.000 1.303 217 A HN 0.704 nan 8.150 nan 0.000 0.418 218 D N 0.378 120.779 120.400 0.002 0.000 2.218 218 D HA 0.034 4.680 4.640 0.011 0.000 0.204 218 D C 1.055 177.358 176.300 0.005 0.000 0.976 218 D CA 2.322 56.325 54.000 0.004 0.000 0.853 218 D CB -0.020 40.783 40.800 0.006 0.000 0.939 218 D HN 0.792 nan 8.370 nan 0.000 0.481 219 T N -3.998 110.562 114.554 0.009 0.000 2.812 219 T HA 0.436 4.792 4.350 0.011 0.000 0.294 219 T C 1.107 175.812 174.700 0.009 0.000 1.159 219 T CA -0.808 61.300 62.100 0.013 0.000 1.008 219 T CB 0.909 69.793 68.868 0.026 0.000 1.289 219 T HN -0.164 nan 8.240 nan 0.000 0.514 220 L N 0.463 121.694 121.223 0.015 0.000 2.093 220 L HA 0.068 4.415 4.340 0.011 0.000 0.208 220 L C 2.943 179.875 176.870 0.104 0.000 1.085 220 L CA 1.243 56.079 54.840 -0.007 0.000 0.755 220 L CB -0.456 41.603 42.059 -0.000 0.000 0.904 220 L HN 0.802 nan 8.230 nan 0.000 0.435 221 K N 0.731 121.231 120.400 0.167 0.000 2.032 221 K HA -0.224 4.103 4.320 0.011 0.000 0.209 221 K C 1.892 178.598 176.600 0.176 0.000 1.048 221 K CA 1.724 58.143 56.287 0.221 0.000 0.927 221 K CB 0.007 32.573 32.500 0.110 0.000 0.712 221 K HN 0.342 nan 8.250 nan 0.000 0.441 222 E N -0.055 120.201 120.200 0.092 0.000 2.150 222 E HA -0.185 4.172 4.350 0.011 0.000 0.193 222 E C 2.189 178.821 176.600 0.053 0.000 0.985 222 E CA 0.655 57.093 56.400 0.063 0.000 0.814 222 E CB -0.004 29.715 29.700 0.033 0.000 0.752 222 E HN 0.261 nan 8.360 nan 0.000 0.466 223 R N 0.163 120.677 120.500 0.023 0.000 2.073 223 R HA -0.170 4.176 4.340 0.011 0.000 0.234 223 R C 1.943 178.235 176.300 -0.015 0.000 1.134 223 R CA 1.343 57.421 56.100 -0.037 0.000 0.952 223 R CB -0.220 30.005 30.300 -0.125 0.000 0.850 223 R HN 0.230 nan 8.270 nan 0.000 0.433 224 Y N 0.703 121.022 120.300 0.031 0.000 2.114 224 Y HA -0.348 4.210 4.550 0.012 0.000 0.282 224 Y C 2.793 178.758 175.900 0.108 0.000 1.165 224 Y CA 2.097 60.249 58.100 0.086 0.000 1.148 224 Y CB -0.266 38.221 38.460 0.044 0.000 0.972 224 Y HN 0.287 nan 8.280 nan 0.000 0.504 225 Q N 0.741 120.668 119.800 0.211 0.000 2.050 225 Q HA -0.281 4.066 4.340 0.011 0.000 0.202 225 Q C 2.296 178.291 176.000 -0.007 0.000 0.980 225 Q CA 1.929 57.784 55.803 0.088 0.000 0.840 225 Q CB -0.157 28.619 28.738 0.063 0.000 0.898 225 Q HN 0.422 nan 8.270 nan 0.000 0.424 226 K N 0.175 120.575 120.400 0.001 0.000 2.057 226 K HA -0.137 4.189 4.320 0.011 0.000 0.207 226 K C 1.967 178.521 176.600 -0.077 0.000 1.049 226 K CA 1.303 57.573 56.287 -0.029 0.000 0.931 226 K CB -0.133 32.363 32.500 -0.006 0.000 0.714 226 K HN 0.243 nan 8.250 nan 0.000 0.440 227 I N 0.453 120.970 120.570 -0.088 0.000 2.315 227 I HA -0.157 4.020 4.170 0.011 0.000 0.248 227 I C 2.357 178.146 176.117 -0.546 0.000 1.117 227 I CA 1.251 62.440 61.300 -0.185 0.000 1.404 227 I CB -0.391 37.572 38.000 -0.061 0.000 1.071 227 I HN 0.405 nan 8.210 nan 0.000 0.419 228 G N 0.369 108.726 108.800 -0.739 0.000 2.404 228 G HA2 -0.235 3.732 3.960 0.011 0.000 0.215 228 G HA3 -0.235 3.732 3.960 0.011 0.000 0.215 228 G C 1.228 175.837 174.900 -0.485 0.000 1.174 228 G CA 0.806 45.278 45.100 -1.046 0.000 0.780 228 G HN 0.259 nan 8.290 nan 0.000 0.537 229 D N 0.424 120.661 120.400 -0.272 0.000 2.133 229 D HA -0.106 4.540 4.640 0.011 0.000 0.192 229 D C 2.676 178.896 176.300 -0.134 0.000 1.001 229 D CA 1.685 55.594 54.000 -0.151 0.000 0.844 229 D CB -0.684 40.067 40.800 -0.082 0.000 0.944 229 D HN 0.250 nan 8.370 nan 0.000 0.447 230 T N 0.549 115.021 114.554 -0.137 0.000 2.821 230 T HA -0.081 4.275 4.350 0.011 0.000 0.267 230 T C 1.889 176.554 174.700 -0.058 0.000 1.046 230 T CA 0.970 63.051 62.100 -0.033 0.000 1.139 230 T CB -0.001 68.912 68.868 0.074 0.000 0.871 230 T HN 0.140 nan 8.240 nan 0.000 0.454 231 K N 0.836 121.011 120.400 -0.375 0.000 2.032 231 K HA -0.059 4.267 4.320 0.011 0.000 0.209 231 K C 2.573 179.069 176.600 -0.174 0.000 1.048 231 K CA 1.293 57.272 56.287 -0.514 0.000 0.927 231 K CB -0.109 31.871 32.500 -0.867 0.000 0.712 231 K HN 0.131 nan 8.250 nan 0.000 0.441 232 R N -0.135 120.263 120.500 -0.170 0.000 2.120 232 R HA -0.049 4.297 4.340 0.011 0.000 0.234 232 R C 1.832 178.121 176.300 -0.018 0.000 1.123 232 R CA 1.293 57.347 56.100 -0.078 0.000 0.975 232 R CB -0.072 30.174 30.300 -0.089 0.000 0.866 232 R HN 0.164 nan 8.270 nan 0.000 0.446 233 A N -0.189 122.626 122.820 -0.008 0.000 2.278 233 A HA 0.090 4.416 4.320 0.011 0.000 0.212 233 A C 0.045 177.673 177.584 0.073 0.000 1.213 233 A CA 0.295 52.349 52.037 0.029 0.000 0.840 233 A CB 0.301 19.314 19.000 0.023 0.000 0.866 233 A HN 0.054 nan 8.150 nan 0.000 0.489 234 T N 2.975 117.595 114.554 0.109 0.000 2.821 234 T HA 0.464 4.821 4.350 0.011 0.000 0.307 234 T C -2.853 171.946 174.700 0.164 0.000 1.034 234 T CA -1.063 61.141 62.100 0.174 0.000 0.953 234 T CB 1.315 70.377 68.868 0.322 0.000 0.968 234 T HN 0.090 nan 8.240 nan 0.000 0.462 235 P HA 0.316 nan 4.420 nan 0.000 0.271 235 P C 0.912 178.306 177.300 0.156 0.000 1.218 235 P CA -0.492 62.682 63.100 0.123 0.000 0.780 235 P CB 0.714 32.472 31.700 0.097 0.000 0.901 236 I N 0.963 121.626 120.570 0.156 0.000 2.248 236 I HA -0.308 3.869 4.170 0.011 0.000 0.248 236 I C 1.749 177.967 176.117 0.169 0.000 1.107 236 I CA 1.644 63.051 61.300 0.179 0.000 1.373 236 I CB -0.395 37.704 38.000 0.165 0.000 1.055 236 I HN 0.400 nan 8.210 nan 0.000 0.418 237 E N 0.225 120.508 120.200 0.139 0.000 2.118 237 E HA -0.169 4.188 4.350 0.011 0.000 0.195 237 E C 2.214 178.893 176.600 0.131 0.000 0.992 237 E CA 1.177 57.653 56.400 0.125 0.000 0.804 237 E CB -0.327 29.432 29.700 0.098 0.000 0.741 237 E HN 0.309 nan 8.360 nan 0.000 0.458 238 V N 0.387 120.379 119.914 0.131 0.000 2.346 238 V HA -0.158 3.969 4.120 0.011 0.000 0.244 238 V C 2.163 178.353 176.094 0.159 0.000 1.037 238 V CA 1.205 63.583 62.300 0.129 0.000 1.029 238 V CB -0.464 31.429 31.823 0.118 0.000 0.663 238 V HN 0.207 nan 8.190 nan 0.000 0.454 239 L N 0.470 121.802 121.223 0.183 0.000 2.043 239 L HA -0.207 4.139 4.340 0.011 0.000 0.212 239 L C 1.974 178.985 176.870 0.235 0.000 1.075 239 L CA 2.339 57.297 54.840 0.196 0.000 0.752 239 L CB -0.621 41.585 42.059 0.245 0.000 0.891 239 L HN 0.444 nan 8.230 nan 0.000 0.432 240 C N -0.512 118.941 119.300 0.255 0.000 2.754 240 C HA 0.196 4.662 4.460 0.011 0.000 0.276 240 C C 0.994 176.200 174.990 0.360 0.000 1.264 240 C CA -0.971 58.250 59.018 0.339 0.000 1.700 240 C CB -1.637 26.268 27.740 0.274 0.000 1.885 240 C HN 0.454 nan 8.230 nan 0.000 0.607 241 E N 2.287 122.635 120.200 0.247 0.000 2.558 241 E HA -0.079 4.278 4.350 0.011 0.000 0.255 241 E C 0.195 176.802 176.600 0.011 0.000 0.968 241 E CA 0.598 57.075 56.400 0.127 0.000 0.939 241 E CB 0.164 29.921 29.700 0.094 0.000 0.921 241 E HN 0.455 nan 8.360 nan 0.000 0.477 242 N N 1.819 120.455 118.700 -0.106 0.000 2.878 242 N HA -0.208 4.539 4.740 0.011 0.000 0.247 242 N C -1.286 173.846 175.510 -0.630 0.000 1.021 242 N CA 1.290 54.134 53.050 -0.343 0.000 0.873 242 N CB -1.476 36.756 38.487 -0.425 0.000 1.128 242 N HN 0.313 nan 8.380 nan 0.000 0.571 243 F N 0.190 120.181 119.950 0.068 0.000 2.593 243 F HA 0.545 5.079 4.527 0.011 0.000 0.320 243 F C -1.715 174.135 175.800 0.083 0.000 1.060 243 F CA -2.090 55.956 58.000 0.077 0.000 0.940 243 F CB 0.941 39.995 39.000 0.091 0.000 1.268 243 F HN -0.312 nan 8.300 nan 0.000 0.475 244 P HA -0.039 nan 4.420 nan 0.000 0.266 244 P C 0.406 177.828 177.300 0.203 0.000 1.186 244 P CA 0.300 63.516 63.100 0.193 0.000 0.767 244 P CB 0.710 32.523 31.700 0.188 0.000 0.820 245 E N 1.843 122.139 120.200 0.160 0.000 2.153 245 E HA -0.216 4.140 4.350 0.011 0.000 0.194 245 E C 1.253 177.966 176.600 0.188 0.000 0.988 245 E CA 1.547 58.042 56.400 0.158 0.000 0.811 245 E CB -0.377 29.394 29.700 0.117 0.000 0.746 245 E HN 0.376 nan 8.360 nan 0.000 0.466 246 E N -0.511 119.811 120.200 0.204 0.000 2.160 246 E HA -0.193 4.163 4.350 0.011 0.000 0.195 246 E C 1.744 178.568 176.600 0.374 0.000 0.991 246 E CA 1.372 57.920 56.400 0.248 0.000 0.810 246 E CB -0.165 29.718 29.700 0.306 0.000 0.742 246 E HN 0.313 nan 8.360 nan 0.000 0.466 247 M N -0.018 119.804 119.600 0.370 0.000 2.067 247 M HA -0.073 4.413 4.480 0.011 0.000 0.260 247 M C 2.308 178.822 176.300 0.356 0.000 1.069 247 M CA 1.785 57.311 55.300 0.377 0.000 1.117 247 M CB -1.417 31.337 32.600 0.257 0.000 1.334 247 M HN 0.189 nan 8.290 nan 0.000 0.407 248 A N -0.265 122.723 122.820 0.280 0.000 1.898 248 A HA -0.132 4.195 4.320 0.011 0.000 0.216 248 A C 2.356 180.081 177.584 0.235 0.000 1.181 248 A CA 2.273 54.455 52.037 0.241 0.000 0.620 248 A CB -1.232 17.887 19.000 0.198 0.000 0.819 248 A HN 0.507 nan 8.150 nan 0.000 0.442 249 T N -1.302 113.384 114.554 0.219 0.000 2.665 249 T HA -0.232 4.125 4.350 0.011 0.000 0.268 249 T C 1.775 176.604 174.700 0.215 0.000 1.035 249 T CA 1.831 64.044 62.100 0.189 0.000 1.151 249 T CB -0.515 68.432 68.868 0.131 0.000 0.862 249 T HN 0.572 nan 8.240 nan 0.000 0.438 250 Y N 1.571 121.932 120.300 0.102 0.000 2.097 250 Y HA -0.137 4.419 4.550 0.011 0.000 0.282 250 Y C 2.108 178.121 175.900 0.189 0.000 1.152 250 Y CA 1.256 59.414 58.100 0.097 0.000 1.136 250 Y CB -0.541 38.012 38.460 0.156 0.000 0.975 250 Y HN 0.118 nan 8.280 nan 0.000 0.498 251 L N -0.251 121.210 121.223 0.396 0.000 2.056 251 L HA -0.226 4.120 4.340 0.011 0.000 0.207 251 L C 2.693 179.638 176.870 0.125 0.000 1.078 251 L CA 1.443 56.434 54.840 0.251 0.000 0.749 251 L CB -0.471 41.736 42.059 0.248 0.000 0.901 251 L HN 0.185 nan 8.230 nan 0.000 0.433 252 R N -1.039 119.550 120.500 0.147 0.000 2.083 252 R HA -0.247 4.100 4.340 0.011 0.000 0.237 252 R C 2.286 178.629 176.300 0.072 0.000 1.137 252 R CA 2.058 58.221 56.100 0.105 0.000 0.951 252 R CB -0.769 29.605 30.300 0.124 0.000 0.851 252 R HN 0.327 nan 8.270 nan 0.000 0.434 253 Y N 1.841 122.136 120.300 -0.009 0.000 2.128 253 Y HA -0.281 4.275 4.550 0.011 0.000 0.284 253 Y C 2.322 178.156 175.900 -0.110 0.000 1.154 253 Y CA 1.917 59.992 58.100 -0.043 0.000 1.149 253 Y CB -0.271 38.191 38.460 0.004 0.000 0.976 253 Y HN -0.071 nan 8.280 nan 0.000 0.505 254 V N -0.860 118.968 119.914 -0.143 0.000 2.358 254 V HA -0.181 3.945 4.120 0.011 0.000 0.246 254 V C 2.317 178.294 176.094 -0.194 0.000 1.047 254 V CA 1.793 63.950 62.300 -0.238 0.000 1.035 254 V CB -0.761 30.939 31.823 -0.204 0.000 0.658 254 V HN 0.298 nan 8.190 nan 0.000 0.452 255 R N 1.702 122.136 120.500 -0.109 0.000 2.105 255 R HA -0.149 4.197 4.340 0.011 0.000 0.239 255 R C 2.505 178.742 176.300 -0.104 0.000 1.135 255 R CA 2.180 58.239 56.100 -0.068 0.000 0.967 255 R CB -0.578 29.713 30.300 -0.014 0.000 0.861 255 R HN 0.831 nan 8.270 nan 0.000 0.442 256 R N 0.031 120.437 120.500 -0.157 0.000 2.297 256 R HA 0.138 4.485 4.340 0.011 0.000 0.197 256 R C 0.630 176.794 176.300 -0.226 0.000 0.943 256 R CA 0.120 56.121 56.100 -0.166 0.000 1.038 256 R CB -0.226 29.977 30.300 -0.162 0.000 0.957 256 R HN -0.024 nan 8.270 nan 0.000 0.484 257 L N 1.895 122.937 121.223 -0.301 0.000 2.461 257 L HA 0.074 4.420 4.340 0.011 0.000 0.272 257 L C 0.191 176.956 176.870 -0.174 0.000 1.197 257 L CA -0.105 54.556 54.840 -0.297 0.000 0.836 257 L CB 0.559 42.416 42.059 -0.338 0.000 1.105 257 L HN 0.218 nan 8.230 nan 0.000 0.477 258 D N 0.357 120.670 120.400 -0.144 0.000 2.329 258 D HA 0.006 4.653 4.640 0.011 0.000 0.246 258 D C 0.766 177.014 176.300 -0.088 0.000 1.111 258 D CA -0.247 53.703 54.000 -0.083 0.000 0.941 258 D CB 0.803 41.576 40.800 -0.046 0.000 1.169 258 D HN 0.337 nan 8.370 nan 0.000 0.441 259 F N 1.962 121.771 119.950 -0.234 0.000 2.091 259 F HA -0.180 4.352 4.527 0.008 0.000 0.299 259 F C 1.211 176.750 175.800 -0.434 0.000 1.103 259 F CA 1.581 59.380 58.000 -0.334 0.000 1.228 259 F CB -0.214 38.527 39.000 -0.431 0.000 0.984 259 F HN 0.409 nan 8.300 nan 0.000 0.477 260 F N 0.491 120.240 119.950 -0.336 0.000 2.811 260 F HA 0.138 4.670 4.527 0.009 0.000 0.301 260 F C 1.060 176.672 175.800 -0.314 0.000 1.151 260 F CA 0.142 57.769 58.000 -0.623 0.000 1.412 260 F CB -0.858 37.893 39.000 -0.414 0.000 1.113 260 F HN -0.040 nan 8.300 nan 0.000 0.579 261 E N 1.884 122.028 120.200 -0.093 0.000 2.338 261 E HA 0.035 4.391 4.350 0.011 0.000 0.272 261 E C -0.012 176.536 176.600 -0.087 0.000 1.029 261 E CA -0.403 55.957 56.400 -0.066 0.000 0.872 261 E CB 0.616 30.255 29.700 -0.101 0.000 1.015 261 E HN 0.002 nan 8.360 nan 0.000 0.417 262 K N 5.729 126.109 120.400 -0.034 0.000 2.316 262 K HA 0.218 4.544 4.320 0.011 0.000 0.289 262 K C -2.335 174.199 176.600 -0.110 0.000 1.070 262 K CA -1.650 54.621 56.287 -0.027 0.000 0.928 262 K CB 0.607 33.141 32.500 0.057 0.000 1.039 262 K HN 0.242 nan 8.250 nan 0.000 0.480 263 P HA 0.002 nan 4.420 nan 0.000 0.272 263 P C -1.056 176.022 177.300 -0.370 0.000 1.223 263 P CA -0.284 62.611 63.100 -0.343 0.000 0.784 263 P CB 0.517 31.855 31.700 -0.604 0.000 0.923 264 D N 1.123 121.472 120.400 -0.084 0.000 2.494 264 D HA 0.069 4.716 4.640 0.011 0.000 0.217 264 D C 0.311 176.573 176.300 -0.065 0.000 1.153 264 D CA -0.169 53.797 54.000 -0.056 0.000 0.954 264 D CB -0.197 40.589 40.800 -0.025 0.000 1.034 264 D HN 0.250 nan 8.370 nan 0.000 0.518 265 Y N 1.171 121.524 120.300 0.089 0.000 2.242 265 Y HA -0.118 4.438 4.550 0.010 0.000 0.291 265 Y C 1.996 177.914 175.900 0.031 0.000 1.137 265 Y CA 0.569 58.712 58.100 0.072 0.000 1.181 265 Y CB -0.015 38.499 38.460 0.089 0.000 0.989 265 Y HN 0.287 nan 8.280 nan 0.000 0.527 266 D N -0.649 119.865 120.400 0.191 0.000 2.116 266 D HA -0.246 4.401 4.640 0.011 0.000 0.193 266 D C 1.930 178.260 176.300 0.050 0.000 0.998 266 D CA 1.526 55.587 54.000 0.102 0.000 0.836 266 D CB -0.756 40.100 40.800 0.093 0.000 0.951 266 D HN 0.383 nan 8.370 nan 0.000 0.449 267 Y N 1.285 121.522 120.300 -0.105 0.000 2.128 267 Y HA -0.171 4.386 4.550 0.010 0.000 0.284 267 Y C 2.162 177.918 175.900 -0.240 0.000 1.154 267 Y CA 1.402 59.386 58.100 -0.193 0.000 1.149 267 Y CB -0.556 37.715 38.460 -0.315 0.000 0.976 267 Y HN -0.058 nan 8.280 nan 0.000 0.505 268 L N -0.323 120.665 121.223 -0.391 0.000 2.093 268 L HA -0.201 4.146 4.340 0.011 0.000 0.208 268 L C 2.737 179.343 176.870 -0.441 0.000 1.085 268 L CA 1.441 55.974 54.840 -0.513 0.000 0.755 268 L CB -0.562 41.371 42.059 -0.210 0.000 0.904 268 L HN 0.121 nan 8.230 nan 0.000 0.435 269 R N 0.209 120.607 120.500 -0.170 0.000 2.083 269 R HA -0.209 4.138 4.340 0.011 0.000 0.237 269 R C 2.424 178.664 176.300 -0.100 0.000 1.137 269 R CA 1.601 57.659 56.100 -0.070 0.000 0.951 269 R CB -0.183 30.121 30.300 0.007 0.000 0.851 269 R HN 0.219 nan 8.270 nan 0.000 0.434 270 K N 0.840 121.157 120.400 -0.140 0.000 2.097 270 K HA -0.145 4.182 4.320 0.011 0.000 0.206 270 K C 2.097 178.611 176.600 -0.144 0.000 1.049 270 K CA 1.101 57.324 56.287 -0.107 0.000 0.933 270 K CB -0.092 32.359 32.500 -0.083 0.000 0.717 270 K HN 0.162 nan 8.250 nan 0.000 0.442 271 L N 0.109 121.127 121.223 -0.343 0.000 2.021 271 L HA -0.245 4.102 4.340 0.011 0.000 0.215 271 L C 2.333 179.209 176.870 0.010 0.000 1.074 271 L CA 1.493 56.154 54.840 -0.299 0.000 0.760 271 L CB -0.430 41.278 42.059 -0.584 0.000 0.889 271 L HN 0.181 nan 8.230 nan 0.000 0.433 272 F N -0.415 119.509 119.950 -0.044 0.000 2.270 272 F HA -0.088 4.446 4.527 0.010 0.000 0.295 272 F C 2.878 178.707 175.800 0.049 0.000 1.087 272 F CA 1.296 59.293 58.000 -0.005 0.000 1.365 272 F CB -1.530 37.432 39.000 -0.062 0.000 1.056 272 F HN 0.180 nan 8.300 nan 0.000 0.506 273 T N -2.683 111.986 114.554 0.192 0.000 2.904 273 T HA -0.122 4.235 4.350 0.011 0.000 0.267 273 T C 1.532 176.342 174.700 0.184 0.000 1.059 273 T CA 1.450 63.639 62.100 0.148 0.000 1.137 273 T CB -0.410 68.482 68.868 0.040 0.000 0.879 273 T HN -0.004 nan 8.240 nan 0.000 0.467 274 D N 1.327 121.800 120.400 0.123 0.000 2.097 274 D HA -0.007 4.639 4.640 0.011 0.000 0.195 274 D C 1.987 178.356 176.300 0.115 0.000 0.989 274 D CA 0.827 54.884 54.000 0.095 0.000 0.827 274 D CB -0.529 40.300 40.800 0.049 0.000 0.966 274 D HN 0.346 nan 8.370 nan 0.000 0.456 275 L N -0.304 121.012 121.223 0.154 0.000 2.083 275 L HA -0.077 4.269 4.340 0.011 0.000 0.209 275 L C 2.022 178.976 176.870 0.139 0.000 1.083 275 L CA 1.399 56.321 54.840 0.137 0.000 0.752 275 L CB -0.677 41.496 42.059 0.191 0.000 0.899 275 L HN -0.054 nan 8.230 nan 0.000 0.433 276 F N 0.807 120.816 119.950 0.097 0.000 2.069 276 F HA -0.257 4.276 4.527 0.011 0.000 0.298 276 F C 2.160 177.980 175.800 0.033 0.000 1.113 276 F CA 2.222 60.324 58.000 0.169 0.000 1.214 276 F CB -0.397 38.722 39.000 0.198 0.000 0.978 276 F HN 0.230 nan 8.300 nan 0.000 0.474 277 D N -0.227 120.289 120.400 0.193 0.000 2.084 277 D HA -0.127 4.519 4.640 0.011 0.000 0.196 277 D C 2.442 178.685 176.300 -0.095 0.000 0.985 277 D CA 1.191 55.221 54.000 0.050 0.000 0.826 277 D CB -0.481 40.383 40.800 0.107 0.000 0.978 277 D HN 0.281 nan 8.370 nan 0.000 0.456 278 R N 0.487 120.942 120.500 -0.076 0.000 2.127 278 R HA -0.009 4.338 4.340 0.011 0.000 0.238 278 R C 2.119 178.272 176.300 -0.244 0.000 1.134 278 R CA 0.774 56.802 56.100 -0.120 0.000 0.975 278 R CB -0.177 30.082 30.300 -0.068 0.000 0.865 278 R HN 0.020 nan 8.270 nan 0.000 0.447 279 S N -0.691 114.760 115.700 -0.415 0.000 2.555 279 S HA 0.032 4.509 4.470 0.011 0.000 0.230 279 S C 1.188 175.250 174.600 -0.897 0.000 0.978 279 S CA 0.808 58.538 58.200 -0.783 0.000 0.934 279 S CB 0.462 62.857 63.200 -1.341 0.000 0.766 279 S HN 0.686 nan 8.310 nan 0.000 0.533 280 G N 0.934 109.382 108.800 -0.587 0.000 2.143 280 G HA2 -0.243 3.723 3.960 0.011 0.000 0.248 280 G HA3 -0.243 3.723 3.960 0.011 0.000 0.248 280 G C -0.057 174.625 174.900 -0.363 0.000 0.991 280 G CA -0.246 44.621 45.100 -0.388 0.000 0.689 280 G HN 0.373 nan 8.290 nan 0.000 0.522 281 F N -0.269 119.364 119.950 -0.530 0.000 2.410 281 F HA 0.600 5.134 4.527 0.011 0.000 0.334 281 F C 0.878 176.306 175.800 -0.619 0.000 1.134 281 F CA -1.344 56.171 58.000 -0.808 0.000 1.227 281 F CB 1.322 39.318 39.000 -1.673 0.000 1.194 281 F HN -0.020 nan 8.300 nan 0.000 0.571 282 V N 2.877 122.703 119.914 -0.147 0.000 2.555 282 V HA 0.212 4.338 4.120 0.011 0.000 0.302 282 V C -0.331 175.898 176.094 0.225 0.000 1.038 282 V CA -0.903 61.446 62.300 0.081 0.000 0.887 282 V CB 1.651 33.483 31.823 0.015 0.000 0.991 282 V HN 0.570 nan 8.190 nan 0.000 0.434 283 F N 3.261 123.368 119.950 0.263 0.000 2.662 283 F HA 0.168 4.701 4.527 0.011 0.000 0.365 283 F C 1.269 176.949 175.800 -0.200 0.000 1.222 283 F CA -0.043 57.940 58.000 -0.028 0.000 1.315 283 F CB -0.086 38.767 39.000 -0.245 0.000 1.711 283 F HN 0.604 nan 8.300 nan 0.000 0.651 284 D N 0.967 121.266 120.400 -0.168 0.000 2.312 284 D HA -0.179 4.468 4.640 0.011 0.000 0.211 284 D C 0.661 176.866 176.300 -0.157 0.000 0.964 284 D CA 0.900 54.817 54.000 -0.139 0.000 0.877 284 D CB -0.196 40.467 40.800 -0.228 0.000 0.924 284 D HN 0.552 nan 8.370 nan 0.000 0.515 285 Y N -0.230 119.757 120.300 -0.522 0.000 4.079 285 Y HA -0.249 4.307 4.550 0.011 0.000 0.223 285 Y C 0.418 175.644 175.900 -1.123 0.000 1.155 285 Y CA 0.363 57.926 58.100 -0.896 0.000 1.805 285 Y CB -1.903 36.239 38.460 -0.532 0.000 1.571 285 Y HN -0.005 nan 8.280 nan 0.000 0.654 286 E N 1.266 121.006 120.200 -0.767 0.000 1.986 286 E HA 0.183 4.539 4.350 0.011 0.000 0.264 286 E C -0.438 175.725 176.600 -0.729 0.000 1.023 286 E CA -0.266 55.765 56.400 -0.616 0.000 0.834 286 E CB 0.115 29.585 29.700 -0.383 0.000 1.111 286 E HN 0.366 nan 8.360 nan 0.000 0.417 287 Y N 1.216 121.058 120.300 -0.765 0.000 2.295 287 Y HA 0.000 4.557 4.550 0.011 0.000 0.331 287 Y C 1.638 176.980 175.900 -0.930 0.000 1.311 287 Y CA -0.644 56.763 58.100 -1.157 0.000 1.430 287 Y CB 0.557 37.623 38.460 -2.323 0.000 1.339 287 Y HN 0.378 nan 8.280 nan 0.000 0.552 288 D N 0.395 120.397 120.400 -0.663 0.000 2.190 288 D HA -0.203 4.443 4.640 0.011 0.000 0.200 288 D C 1.467 177.721 176.300 -0.076 0.000 0.992 288 D CA 1.712 55.551 54.000 -0.269 0.000 0.854 288 D CB -0.315 40.440 40.800 -0.076 0.000 0.936 288 D HN 0.742 nan 8.370 nan 0.000 0.462 289 W N 0.627 121.931 121.300 0.007 0.000 3.256 289 W HA 0.577 5.244 4.660 0.011 0.000 0.269 289 W C 0.356 176.917 176.519 0.071 0.000 1.310 289 W CA -0.528 56.843 57.345 0.042 0.000 1.673 289 W CB -0.649 28.832 29.460 0.036 0.000 1.115 289 W HN -0.157 nan 8.180 nan 0.000 0.686 290 A N 1.691 124.479 122.820 -0.054 0.000 2.540 290 A HA 0.441 4.768 4.320 0.011 0.000 0.239 290 A C 1.767 179.399 177.584 0.080 0.000 1.061 290 A CA 1.158 53.215 52.037 0.033 0.000 0.758 290 A CB -0.483 18.457 19.000 -0.101 0.000 0.991 290 A HN 1.339 nan 8.150 nan 0.000 0.502 291 G N 1.481 110.350 108.800 0.114 0.000 2.245 291 G HA2 -0.269 3.698 3.960 0.011 0.000 0.264 291 G HA3 -0.269 3.698 3.960 0.011 0.000 0.264 291 G C 0.355 175.311 174.900 0.093 0.000 0.985 291 G CA 0.890 46.041 45.100 0.085 0.000 0.625 291 G HN 0.894 nan 8.290 nan 0.000 0.536 292 K N 1.691 122.170 120.400 0.130 0.000 2.185 292 K HA 0.456 4.782 4.320 0.011 0.000 0.271 292 K C -2.309 174.356 176.600 0.108 0.000 1.013 292 K CA -1.305 55.053 56.287 0.118 0.000 0.943 292 K CB 1.029 33.620 32.500 0.151 0.000 0.998 292 K HN 0.127 nan 8.250 nan 0.000 0.468 293 P HA 0.139 nan 4.420 nan 0.000 0.282 293 P C -0.798 176.529 177.300 0.045 0.000 1.274 293 P CA -0.065 63.067 63.100 0.054 0.000 0.770 293 P CB 0.480 32.202 31.700 0.036 0.000 0.867 294 L N 5.819 127.064 121.223 0.038 0.000 2.357 294 L HA 0.459 4.806 4.340 0.011 0.000 0.273 294 L C -1.564 175.300 176.870 -0.010 0.000 1.080 294 L CA -2.177 52.669 54.840 0.009 0.000 0.803 294 L CB 0.496 42.557 42.059 0.003 0.000 1.174 294 L HN 0.265 nan 8.230 nan 0.000 0.443 295 P HA 0.243 nan 4.420 nan 0.000 0.275 295 P C -0.772 176.505 177.300 -0.039 0.000 1.228 295 P CA -0.225 62.858 63.100 -0.028 0.000 0.786 295 P CB 1.116 32.799 31.700 -0.029 0.000 0.927 296 T N -1.882 112.645 114.554 -0.044 0.000 2.900 296 T HA 0.482 4.838 4.350 0.011 0.000 0.303 296 T C -1.643 173.011 174.700 -0.077 0.000 1.142 296 T CA -1.132 60.930 62.100 -0.064 0.000 1.007 296 T CB 1.123 69.948 68.868 -0.072 0.000 1.156 296 T HN 0.229 nan 8.240 nan 0.000 0.490 297 P HA 0.137 nan 4.420 nan 0.000 0.225 297 P C 0.967 178.172 177.300 -0.159 0.000 1.156 297 P CA 0.046 63.078 63.100 -0.112 0.000 0.787 297 P CB -0.080 31.550 31.700 -0.116 0.000 0.802 298 I N 0.000 120.436 120.570 -0.223 0.000 2.984 298 I HA 0.000 4.177 4.170 0.011 0.000 0.288 298 I CA 0.000 61.103 61.300 -0.329 0.000 1.566 298 I CB 0.000 37.823 38.000 -0.295 0.000 1.214 298 I HN 0.000 nan 8.210 nan 0.000 0.494