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 1zs9_1_A DATA FIRST_RESID 4 DATA SEQUENCE LSVPAEVTVI LLDIEGTTTP IAFVKDILFP YIEENVKEYL QTHWEEEECQ DATA SEQUENCE QDVSLLRKQA EEDAHLDGAV PIPAASGNGV DDLQQXIQAV VDNVCWQXSL DATA SEQUENCE DXKTTALKQL QGHXWRAAFT AGRXKAEFFA DVVPAVRKWR EAGXKVYIYS DATA SEQUENCE SGSVEAQKLL FGHSTEGDIL ELVDGHFDTK IGHKVESESY RKIADSIGCS DATA SEQUENCE TNNILFLTDV TREASAAEEA DVHVAVVVRP GNAGLTDDEK TYYSLITSFS DATA SEQUENCE ELYL 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 L HA 0.000 nan 4.340 nan 0.000 0.249 4 L C 0.000 176.906 176.870 0.061 0.000 1.165 4 L CA 0.000 54.857 54.840 0.028 0.000 0.813 4 L CB 0.000 42.070 42.059 0.018 0.000 0.961 5 S N 1.013 116.746 115.700 0.055 0.000 2.438 5 S HA 0.721 5.189 4.470 -0.003 0.000 0.293 5 S C -0.295 174.305 174.600 0.000 0.000 1.141 5 S CA -0.613 57.662 58.200 0.126 0.000 1.080 5 S CB 1.223 64.509 63.200 0.143 0.000 0.978 5 S HN 0.136 nan 8.310 nan 0.000 0.479 6 V N 4.848 124.726 119.914 -0.061 0.000 2.583 6 V HA 0.323 4.441 4.120 -0.003 0.000 0.287 6 V C -1.593 174.402 176.094 -0.165 0.000 1.051 6 V CA -1.654 60.544 62.300 -0.170 0.000 1.010 6 V CB -0.084 31.591 31.823 -0.246 0.000 0.988 6 V HN 0.808 nan 8.190 nan 0.000 0.478 7 P HA 0.087 nan 4.420 nan 0.000 0.268 7 P C 0.656 177.862 177.300 -0.156 0.000 1.208 7 P CA -0.019 62.955 63.100 -0.210 0.000 0.777 7 P CB 0.840 32.324 31.700 -0.361 0.000 0.875 8 A N 2.671 125.435 122.820 -0.093 0.000 1.978 8 A HA -0.212 4.107 4.320 -0.003 0.000 0.220 8 A C 1.884 179.431 177.584 -0.062 0.000 1.170 8 A CA 1.806 53.803 52.037 -0.067 0.000 0.636 8 A CB -1.064 17.914 19.000 -0.037 0.000 0.810 8 A HN 0.759 nan 8.150 nan 0.000 0.448 9 E N -0.376 119.791 120.200 -0.055 0.000 2.478 9 E HA 0.076 4.424 4.350 -0.003 0.000 0.198 9 E C -0.168 176.418 176.600 -0.023 0.000 1.046 9 E CA 0.286 56.674 56.400 -0.020 0.000 0.870 9 E CB -0.317 29.398 29.700 0.025 0.000 0.818 9 E HN 0.244 nan 8.360 nan 0.000 0.527 10 V N 2.476 122.344 119.914 -0.076 0.000 2.508 10 V HA 0.042 4.160 4.120 -0.003 0.000 0.281 10 V C 1.079 177.137 176.094 -0.060 0.000 1.041 10 V CA 0.777 63.037 62.300 -0.066 0.000 1.016 10 V CB 1.318 33.057 31.823 -0.139 0.000 0.984 10 V HN 0.474 nan 8.190 nan 0.000 0.478 11 T N 1.151 115.690 114.554 -0.025 0.000 3.016 11 T HA 0.320 4.668 4.350 -0.003 0.000 0.271 11 T C -0.086 174.625 174.700 0.018 0.000 0.968 11 T CA -0.120 61.974 62.100 -0.009 0.000 0.891 11 T CB 0.398 69.271 68.868 0.008 0.000 1.149 11 T HN 0.276 nan 8.240 nan 0.000 0.524 12 V N 2.607 122.532 119.914 0.018 0.000 2.760 12 V HA 0.548 4.666 4.120 -0.003 0.000 0.309 12 V C -1.186 174.933 176.094 0.043 0.000 1.077 12 V CA -1.124 61.221 62.300 0.074 0.000 0.910 12 V CB 2.187 34.062 31.823 0.087 0.000 1.008 12 V HN 0.295 nan 8.190 nan 0.000 0.424 13 I N 5.023 125.637 120.570 0.074 0.000 2.378 13 I HA 0.461 4.630 4.170 -0.003 0.000 0.291 13 I C -0.563 175.676 176.117 0.203 0.000 0.992 13 I CA -0.591 60.727 61.300 0.031 0.000 1.154 13 I CB 1.583 39.514 38.000 -0.115 0.000 1.315 13 I HN 0.439 nan 8.210 nan 0.000 0.448 14 L N 7.952 129.328 121.223 0.254 0.000 2.296 14 L HA 0.558 4.897 4.340 -0.003 0.000 0.286 14 L C -0.974 176.205 176.870 0.516 0.000 1.023 14 L CA -0.147 54.928 54.840 0.391 0.000 0.812 14 L CB 1.134 43.397 42.059 0.340 0.000 1.223 14 L HN 0.399 nan 8.230 nan 0.000 0.421 15 L N 4.185 125.710 121.223 0.504 0.000 2.313 15 L HA 0.460 4.799 4.340 -0.003 0.000 0.283 15 L C -0.425 176.773 176.870 0.547 0.000 1.013 15 L CA -0.861 54.278 54.840 0.497 0.000 0.816 15 L CB 1.761 44.127 42.059 0.511 0.000 1.236 15 L HN 0.585 nan 8.230 nan 0.000 0.419 16 D N 1.823 122.507 120.400 0.474 0.000 2.358 16 D HA 0.238 4.876 4.640 -0.003 0.000 0.244 16 D C 0.508 177.011 176.300 0.338 0.000 1.163 16 D CA -0.175 54.064 54.000 0.399 0.000 0.945 16 D CB 1.158 42.095 40.800 0.228 0.000 1.152 16 D HN 0.205 nan 8.370 nan 0.000 0.451 17 I N 0.154 120.881 120.570 0.261 0.000 3.578 17 I HA 0.103 4.271 4.170 -0.003 0.000 0.238 17 I C 0.843 177.025 176.117 0.107 0.000 1.080 17 I CA 0.238 61.652 61.300 0.190 0.000 1.538 17 I CB -1.545 36.559 38.000 0.173 0.000 1.477 17 I HN 0.577 nan 8.210 nan 0.000 0.464 18 E N 1.156 121.415 120.200 0.098 0.000 2.417 18 E HA 0.203 4.551 4.350 -0.003 0.000 0.261 18 E C 0.959 177.624 176.600 0.108 0.000 1.000 18 E CA 0.861 57.313 56.400 0.086 0.000 0.919 18 E CB 0.178 29.928 29.700 0.084 0.000 0.955 18 E HN 0.588 nan 8.360 nan 0.000 0.455 19 G N 3.313 112.198 108.800 0.142 0.000 2.184 19 G HA2 -0.319 3.640 3.960 -0.003 0.000 0.264 19 G HA3 -0.319 3.640 3.960 -0.003 0.000 0.264 19 G C 0.818 175.821 174.900 0.173 0.000 0.975 19 G CA 0.778 45.974 45.100 0.160 0.000 0.642 19 G HN 0.624 nan 8.290 nan 0.000 0.536 20 T N -0.899 113.783 114.554 0.213 0.000 3.238 20 T HA 0.173 4.522 4.350 -0.003 0.000 0.242 20 T C 2.413 177.295 174.700 0.303 0.000 0.980 20 T CA 2.073 64.324 62.100 0.252 0.000 1.235 20 T CB -0.235 68.784 68.868 0.250 0.000 1.069 20 T HN 0.751 nan 8.240 nan 0.000 0.407 21 T N 0.031 114.726 114.554 0.236 0.000 3.037 21 T HA 0.239 4.587 4.350 -0.003 0.000 0.252 21 T C 0.567 175.182 174.700 -0.142 0.000 1.073 21 T CA 0.176 62.320 62.100 0.073 0.000 1.091 21 T CB 0.080 69.013 68.868 0.108 0.000 0.935 21 T HN 0.183 nan 8.240 nan 0.000 0.488 22 T N 3.975 118.415 114.554 -0.190 0.000 2.916 22 T HA 0.525 4.873 4.350 -0.003 0.000 0.298 22 T C -3.076 171.456 174.700 -0.281 0.000 1.031 22 T CA -1.432 60.333 62.100 -0.559 0.000 0.993 22 T CB 2.484 70.986 68.868 -0.610 0.000 1.045 22 T HN -0.012 nan 8.240 nan 0.000 0.454 23 P HA 0.268 nan 4.420 nan 0.000 0.271 23 P C 0.804 178.136 177.300 0.055 0.000 1.216 23 P CA -0.263 62.789 63.100 -0.081 0.000 0.776 23 P CB 0.941 32.528 31.700 -0.188 0.000 0.881 24 I N 2.080 122.718 120.570 0.113 0.000 2.264 24 I HA -0.320 3.849 4.170 -0.003 0.000 0.248 24 I C 2.419 178.573 176.117 0.061 0.000 1.111 24 I CA 1.960 63.309 61.300 0.081 0.000 1.382 24 I CB -0.608 37.435 38.000 0.072 0.000 1.060 24 I HN 0.387 nan 8.210 nan 0.000 0.418 25 A N 0.534 123.393 122.820 0.065 0.000 1.940 25 A HA -0.281 4.038 4.320 -0.003 0.000 0.219 25 A C 2.202 179.808 177.584 0.036 0.000 1.176 25 A CA 1.630 53.695 52.037 0.047 0.000 0.631 25 A CB -0.940 18.091 19.000 0.053 0.000 0.814 25 A HN 0.500 nan 8.150 nan 0.000 0.446 26 F N 0.796 120.710 119.950 -0.061 0.000 2.102 26 F HA -0.140 4.386 4.527 -0.002 0.000 0.298 26 F C 2.173 177.959 175.800 -0.024 0.000 1.105 26 F CA 1.998 59.954 58.000 -0.074 0.000 1.239 26 F CB -0.454 38.447 39.000 -0.165 0.000 0.991 26 F HN 0.026 nan 8.300 nan 0.000 0.474 27 V N 0.958 120.765 119.914 -0.179 0.000 2.261 27 V HA -0.305 3.814 4.120 -0.003 0.000 0.246 27 V C 2.515 178.626 176.094 0.028 0.000 1.047 27 V CA 2.422 64.649 62.300 -0.123 0.000 1.015 27 V CB -0.875 31.007 31.823 0.099 0.000 0.642 27 V HN 0.340 nan 8.190 nan 0.000 0.446 28 K N -0.506 119.909 120.400 0.025 0.000 2.155 28 K HA -0.151 4.167 4.320 -0.003 0.000 0.203 28 K C 1.365 177.985 176.600 0.033 0.000 1.052 28 K CA 1.580 57.893 56.287 0.043 0.000 0.948 28 K CB 0.002 32.508 32.500 0.010 0.000 0.728 28 K HN 0.453 nan 8.250 nan 0.000 0.448 29 D N -0.663 119.727 120.400 -0.018 0.000 2.417 29 D HA 0.134 4.773 4.640 -0.003 0.000 0.207 29 D C 1.395 177.671 176.300 -0.040 0.000 1.075 29 D CA 0.351 54.345 54.000 -0.011 0.000 0.851 29 D CB 0.664 41.464 40.800 0.000 0.000 0.976 29 D HN 0.254 nan 8.370 nan 0.000 0.505 30 I N -0.679 119.798 120.570 -0.155 0.000 3.650 30 I HA -0.003 4.166 4.170 -0.003 0.000 0.261 30 I C 1.800 177.772 176.117 -0.243 0.000 1.154 30 I CA -0.100 61.080 61.300 -0.200 0.000 1.418 30 I CB 0.323 38.155 38.000 -0.280 0.000 1.539 30 I HN -0.152 nan 8.210 nan 0.000 0.449 31 L N 1.001 121.878 121.223 -0.576 0.000 1.989 31 L HA -0.157 4.181 4.340 -0.003 0.000 0.211 31 L C 2.228 179.038 176.870 -0.100 0.000 1.071 31 L CA 2.299 56.840 54.840 -0.499 0.000 0.749 31 L CB -0.492 41.065 42.059 -0.836 0.000 0.890 31 L HN 0.070 nan 8.230 nan 0.000 0.431 32 F N -0.606 119.399 119.950 0.092 0.000 2.187 32 F HA 0.025 4.551 4.527 -0.002 0.000 0.295 32 F C -0.344 175.554 175.800 0.164 0.000 1.091 32 F CA 1.024 59.162 58.000 0.230 0.000 1.308 32 F CB -1.795 37.286 39.000 0.136 0.000 1.030 32 F HN 0.145 nan 8.300 nan 0.000 0.487 33 P HA -0.217 nan 4.420 nan 0.000 0.220 33 P C 1.302 178.672 177.300 0.115 0.000 1.148 33 P CA 1.264 64.447 63.100 0.137 0.000 0.803 33 P CB -0.270 31.481 31.700 0.085 0.000 0.782 34 Y N 0.361 120.685 120.300 0.040 0.000 2.207 34 Y HA -0.231 4.317 4.550 -0.002 0.000 0.287 34 Y C 1.934 177.831 175.900 -0.006 0.000 1.156 34 Y CA 1.410 59.522 58.100 0.021 0.000 1.182 34 Y CB -0.652 37.832 38.460 0.041 0.000 0.979 34 Y HN -0.175 nan 8.280 nan 0.000 0.521 35 I N 0.727 121.353 120.570 0.094 0.000 2.179 35 I HA -0.275 3.894 4.170 -0.003 0.000 0.242 35 I C 2.190 178.229 176.117 -0.129 0.000 1.088 35 I CA 1.722 62.963 61.300 -0.098 0.000 1.357 35 I CB -1.406 36.522 38.000 -0.120 0.000 1.051 35 I HN 0.383 nan 8.210 nan 0.000 0.409 36 E N 0.705 120.877 120.200 -0.047 0.000 2.110 36 E HA -0.222 4.126 4.350 -0.003 0.000 0.193 36 E C 1.989 178.538 176.600 -0.085 0.000 0.988 36 E CA 1.153 57.529 56.400 -0.040 0.000 0.804 36 E CB -0.124 29.579 29.700 0.005 0.000 0.745 36 E HN 0.566 nan 8.360 nan 0.000 0.458 37 E N 0.295 120.413 120.200 -0.135 0.000 2.268 37 E HA -0.066 4.282 4.350 -0.003 0.000 0.195 37 E C 1.352 177.824 176.600 -0.214 0.000 0.995 37 E CA 0.533 56.837 56.400 -0.159 0.000 0.836 37 E CB 0.076 29.671 29.700 -0.175 0.000 0.763 37 E HN 0.236 nan 8.360 nan 0.000 0.491 38 N N 0.077 118.585 118.700 -0.321 0.000 2.197 38 N HA -0.010 4.728 4.740 -0.003 0.000 0.201 38 N C 1.576 177.026 175.510 -0.100 0.000 1.148 38 N CA 0.098 52.979 53.050 -0.282 0.000 0.883 38 N CB 1.071 39.198 38.487 -0.600 0.000 1.012 38 N HN -0.023 nan 8.380 nan 0.000 0.507 39 V N 1.993 121.855 119.914 -0.087 0.000 2.343 39 V HA -0.225 3.894 4.120 -0.003 0.000 0.247 39 V C 2.460 178.608 176.094 0.090 0.000 1.051 39 V CA 1.917 64.221 62.300 0.008 0.000 1.036 39 V CB -0.237 31.575 31.823 -0.018 0.000 0.654 39 V HN 0.183 nan 8.190 nan 0.000 0.451 40 K N -0.212 120.210 120.400 0.037 0.000 2.026 40 K HA -0.261 4.058 4.320 -0.003 0.000 0.208 40 K C 2.261 178.887 176.600 0.043 0.000 1.048 40 K CA 2.141 58.449 56.287 0.036 0.000 0.929 40 K CB -0.378 32.120 32.500 -0.003 0.000 0.713 40 K HN 0.689 nan 8.250 nan 0.000 0.439 41 E N -0.510 119.707 120.200 0.029 0.000 2.077 41 E HA -0.253 4.096 4.350 -0.003 0.000 0.193 41 E C 1.964 178.592 176.600 0.046 0.000 0.989 41 E CA 1.274 57.683 56.400 0.014 0.000 0.800 41 E CB -0.256 29.446 29.700 0.003 0.000 0.746 41 E HN 0.441 nan 8.360 nan 0.000 0.452 42 Y N 1.148 121.461 120.300 0.022 0.000 2.097 42 Y HA -0.223 4.325 4.550 -0.003 0.000 0.282 42 Y C 2.060 178.051 175.900 0.152 0.000 1.152 42 Y CA 1.887 60.061 58.100 0.124 0.000 1.136 42 Y CB -0.221 38.319 38.460 0.133 0.000 0.975 42 Y HN 0.028 nan 8.280 nan 0.000 0.498 43 L N -0.152 121.255 121.223 0.306 0.000 2.083 43 L HA -0.263 4.075 4.340 -0.003 0.000 0.209 43 L C 2.463 179.450 176.870 0.195 0.000 1.083 43 L CA 1.611 56.649 54.840 0.331 0.000 0.752 43 L CB -0.642 41.646 42.059 0.382 0.000 0.899 43 L HN 0.335 nan 8.230 nan 0.000 0.433 44 Q N -0.765 119.054 119.800 0.033 0.000 2.084 44 Q HA -0.161 4.177 4.340 -0.003 0.000 0.202 44 Q C 2.166 178.107 176.000 -0.098 0.000 0.978 44 Q CA 1.982 57.749 55.803 -0.059 0.000 0.844 44 Q CB -0.223 28.464 28.738 -0.086 0.000 0.898 44 Q HN 0.460 nan 8.270 nan 0.000 0.426 45 T N -0.115 114.302 114.554 -0.228 0.000 2.812 45 T HA -0.075 4.274 4.350 -0.003 0.000 0.264 45 T C 1.025 175.381 174.700 -0.573 0.000 1.042 45 T CA 0.991 62.813 62.100 -0.463 0.000 1.140 45 T CB -0.022 68.421 68.868 -0.708 0.000 0.870 45 T HN 0.341 nan 8.240 nan 0.000 0.445 46 H N -1.247 117.732 119.070 -0.152 0.000 2.592 46 H HA 0.165 4.720 4.556 -0.003 0.000 0.279 46 H C 1.410 176.727 175.328 -0.018 0.000 1.089 46 H CA -0.693 55.255 56.048 -0.167 0.000 1.150 46 H CB -0.207 29.278 29.762 -0.462 0.000 1.575 46 H HN 0.436 nan 8.280 nan 0.000 0.547 47 W N 2.608 123.876 121.300 -0.054 0.000 2.305 47 W HA -0.206 4.452 4.660 -0.003 0.000 0.308 47 W C 1.023 177.543 176.519 0.002 0.000 1.226 47 W CA 1.474 58.812 57.345 -0.012 0.000 1.253 47 W CB 0.321 29.767 29.460 -0.023 0.000 1.146 47 W HN 0.212 nan 8.180 nan 0.000 0.507 48 E N 0.408 120.691 120.200 0.138 0.000 2.347 48 E HA -0.085 4.264 4.350 -0.003 0.000 0.196 48 E C 0.306 176.887 176.600 -0.030 0.000 1.008 48 E CA 0.698 57.121 56.400 0.039 0.000 0.852 48 E CB -0.467 29.280 29.700 0.078 0.000 0.783 48 E HN 0.459 nan 8.360 nan 0.000 0.505 49 E N 1.273 121.459 120.200 -0.024 0.000 2.414 49 E HA -0.048 4.300 4.350 -0.003 0.000 0.263 49 E C 0.794 177.341 176.600 -0.087 0.000 1.000 49 E CA 0.016 56.390 56.400 -0.043 0.000 0.914 49 E CB 0.599 30.275 29.700 -0.039 0.000 0.948 49 E HN 0.170 nan 8.360 nan 0.000 0.444 50 E N 2.468 122.624 120.200 -0.073 0.000 2.085 50 E HA -0.278 4.070 4.350 -0.003 0.000 0.194 50 E C 1.803 178.351 176.600 -0.086 0.000 0.994 50 E CA 1.238 57.591 56.400 -0.078 0.000 0.801 50 E CB 0.077 29.743 29.700 -0.056 0.000 0.743 50 E HN 0.571 nan 8.360 nan 0.000 0.453 51 E N 0.313 120.461 120.200 -0.088 0.000 2.110 51 E HA -0.221 4.127 4.350 -0.003 0.000 0.193 51 E C 2.159 178.731 176.600 -0.047 0.000 0.988 51 E CA 1.147 57.493 56.400 -0.090 0.000 0.804 51 E CB -0.116 29.471 29.700 -0.187 0.000 0.745 51 E HN 0.256 nan 8.360 nan 0.000 0.458 52 C N 0.900 120.164 119.300 -0.060 0.000 2.446 52 C HA -0.085 4.374 4.460 -0.003 0.000 0.277 52 C C 2.665 177.538 174.990 -0.196 0.000 1.275 52 C CA 1.197 60.186 59.018 -0.049 0.000 1.727 52 C CB -0.871 26.838 27.740 -0.051 0.000 2.010 52 C HN 0.520 nan 8.230 nan 0.000 0.486 53 Q N -0.166 119.470 119.800 -0.274 0.000 2.096 53 Q HA -0.261 4.077 4.340 -0.003 0.000 0.204 53 Q C 2.266 178.157 176.000 -0.181 0.000 0.982 53 Q CA 1.920 57.524 55.803 -0.332 0.000 0.850 53 Q CB -0.254 28.326 28.738 -0.263 0.000 0.901 53 Q HN 0.751 nan 8.270 nan 0.000 0.422 54 Q N 0.474 120.214 119.800 -0.100 0.000 2.084 54 Q HA -0.174 4.165 4.340 -0.003 0.000 0.202 54 Q C 1.629 177.620 176.000 -0.015 0.000 0.978 54 Q CA 1.285 57.063 55.803 -0.041 0.000 0.844 54 Q CB 0.033 28.764 28.738 -0.011 0.000 0.898 54 Q HN 0.366 nan 8.270 nan 0.000 0.426 55 D N 0.066 120.472 120.400 0.010 0.000 2.123 55 D HA -0.133 4.506 4.640 -0.003 0.000 0.196 55 D C 1.978 178.280 176.300 0.003 0.000 0.992 55 D CA 1.008 55.030 54.000 0.038 0.000 0.833 55 D CB -0.210 40.651 40.800 0.102 0.000 0.954 55 D HN 0.052 nan 8.370 nan 0.000 0.455 56 V N 0.746 120.630 119.914 -0.051 0.000 2.427 56 V HA -0.194 3.924 4.120 -0.003 0.000 0.248 56 V C 2.486 178.570 176.094 -0.016 0.000 1.051 56 V CA 1.538 63.810 62.300 -0.047 0.000 1.048 56 V CB -0.466 31.232 31.823 -0.209 0.000 0.666 56 V HN 0.134 nan 8.190 nan 0.000 0.456 57 S N -0.145 115.532 115.700 -0.039 0.000 2.368 57 S HA -0.105 4.363 4.470 -0.003 0.000 0.225 57 S C 1.911 176.518 174.600 0.012 0.000 1.030 57 S CA 1.367 59.561 58.200 -0.011 0.000 0.999 57 S CB -0.301 62.886 63.200 -0.021 0.000 0.844 57 S HN 0.442 nan 8.310 nan 0.000 0.459 58 L N 0.772 122.002 121.223 0.013 0.000 2.056 58 L HA -0.081 4.257 4.340 -0.003 0.000 0.207 58 L C 2.159 179.051 176.870 0.036 0.000 1.078 58 L CA 1.132 55.986 54.840 0.024 0.000 0.749 58 L CB -0.494 41.577 42.059 0.020 0.000 0.901 58 L HN 0.325 nan 8.230 nan 0.000 0.433 59 L N -0.750 120.497 121.223 0.040 0.000 2.093 59 L HA -0.200 4.139 4.340 -0.003 0.000 0.208 59 L C 2.754 179.667 176.870 0.072 0.000 1.085 59 L CA 0.977 55.853 54.840 0.060 0.000 0.755 59 L CB -0.461 41.639 42.059 0.069 0.000 0.904 59 L HN 0.231 nan 8.230 nan 0.000 0.435 60 R N 0.571 121.109 120.500 0.062 0.000 2.081 60 R HA -0.175 4.163 4.340 -0.003 0.000 0.235 60 R C 2.291 178.626 176.300 0.059 0.000 1.131 60 R CA 1.449 57.588 56.100 0.064 0.000 0.960 60 R CB 0.010 30.344 30.300 0.057 0.000 0.856 60 R HN 0.240 nan 8.270 nan 0.000 0.436 61 K N -0.171 120.260 120.400 0.051 0.000 2.057 61 K HA -0.213 4.105 4.320 -0.003 0.000 0.207 61 K C 2.199 178.838 176.600 0.064 0.000 1.049 61 K CA 1.588 57.905 56.287 0.051 0.000 0.931 61 K CB -0.086 32.439 32.500 0.041 0.000 0.714 61 K HN 0.078 nan 8.250 nan 0.000 0.440 62 Q N 0.868 120.710 119.800 0.071 0.000 2.084 62 Q HA -0.085 4.253 4.340 -0.003 0.000 0.202 62 Q C 1.795 177.864 176.000 0.115 0.000 0.978 62 Q CA 1.881 57.737 55.803 0.089 0.000 0.844 62 Q CB -0.279 28.509 28.738 0.083 0.000 0.898 62 Q HN 0.304 nan 8.270 nan 0.000 0.426 63 A N 0.221 123.107 122.820 0.110 0.000 1.972 63 A HA -0.209 4.110 4.320 -0.003 0.000 0.219 63 A C 1.907 179.541 177.584 0.083 0.000 1.169 63 A CA 1.660 53.763 52.037 0.109 0.000 0.635 63 A CB -0.514 18.536 19.000 0.083 0.000 0.810 63 A HN 0.547 nan 8.150 nan 0.000 0.446 64 E N -0.447 119.799 120.200 0.076 0.000 2.106 64 E HA -0.164 4.184 4.350 -0.003 0.000 0.192 64 E C 1.926 178.587 176.600 0.101 0.000 0.984 64 E CA 1.138 57.581 56.400 0.071 0.000 0.806 64 E CB -0.138 29.597 29.700 0.057 0.000 0.750 64 E HN 0.719 nan 8.360 nan 0.000 0.458 65 E N 0.558 120.826 120.200 0.115 0.000 2.204 65 E HA -0.147 4.201 4.350 -0.003 0.000 0.194 65 E C 0.952 177.702 176.600 0.251 0.000 0.989 65 E CA 0.773 57.265 56.400 0.152 0.000 0.824 65 E CB 0.137 29.911 29.700 0.124 0.000 0.756 65 E HN 0.180 nan 8.360 nan 0.000 0.477 66 D N -0.195 120.321 120.400 0.192 0.000 2.339 66 D HA 0.074 4.712 4.640 -0.003 0.000 0.217 66 D C 1.481 177.783 176.300 0.005 0.000 1.050 66 D CA 0.224 54.305 54.000 0.136 0.000 0.856 66 D CB 0.203 41.161 40.800 0.263 0.000 0.922 66 D HN 0.085 nan 8.370 nan 0.000 0.518 67 A N 1.434 124.302 122.820 0.081 0.000 2.032 67 A HA -0.232 4.087 4.320 -0.003 0.000 0.221 67 A C 1.828 179.415 177.584 0.005 0.000 1.165 67 A CA 1.420 53.467 52.037 0.017 0.000 0.645 67 A CB -0.935 18.096 19.000 0.051 0.000 0.807 67 A HN 0.463 nan 8.150 nan 0.000 0.453 68 H N -1.119 117.964 119.070 0.022 0.000 2.547 68 H HA 0.237 4.792 4.556 -0.003 0.000 0.272 68 H C 0.410 175.759 175.328 0.034 0.000 0.989 68 H CA 0.062 56.123 56.048 0.022 0.000 1.214 68 H CB -0.761 29.020 29.762 0.031 0.000 1.389 68 H HN 0.386 nan 8.280 nan 0.000 0.577 69 L N 2.252 123.202 121.223 -0.454 0.000 2.397 69 L HA 0.045 4.384 4.340 -0.003 0.000 0.271 69 L C 0.443 177.260 176.870 -0.087 0.000 1.148 69 L CA -0.456 54.245 54.840 -0.232 0.000 0.825 69 L CB 0.660 42.663 42.059 -0.093 0.000 1.117 69 L HN 0.047 nan 8.230 nan 0.000 0.456 70 D N 1.988 122.380 120.400 -0.013 0.000 2.417 70 D HA 0.252 4.891 4.640 -0.003 0.000 0.250 70 D C 1.008 177.301 176.300 -0.010 0.000 1.166 70 D CA 1.284 55.276 54.000 -0.013 0.000 0.881 70 D CB 0.978 41.791 40.800 0.022 0.000 1.164 70 D HN 0.712 nan 8.370 nan 0.000 0.467 71 G N 2.469 111.193 108.800 -0.126 0.000 2.175 71 G HA2 -0.170 3.789 3.960 -0.003 0.000 0.244 71 G HA3 -0.170 3.789 3.960 -0.003 0.000 0.244 71 G C 0.517 174.926 174.900 -0.818 0.000 0.982 71 G CA 0.301 45.258 45.100 -0.238 0.000 0.641 71 G HN 0.959 nan 8.290 nan 0.000 0.527 72 A N -0.119 122.206 122.820 -0.824 0.000 2.540 72 A HA 0.552 4.871 4.320 -0.003 0.000 0.239 72 A C 0.576 177.555 177.584 -1.007 0.000 1.061 72 A CA 0.760 51.946 52.037 -1.419 0.000 0.758 72 A CB 0.708 19.328 19.000 -0.635 0.000 0.991 72 A HN 1.184 nan 8.150 nan 0.000 0.502 73 V N 6.228 125.524 119.914 -1.030 0.000 2.350 73 V HA 0.357 4.476 4.120 -0.003 0.000 0.276 73 V C -1.769 174.190 176.094 -0.226 0.000 1.028 73 V CA -1.159 60.872 62.300 -0.449 0.000 0.860 73 V CB 1.271 32.938 31.823 -0.260 0.000 0.990 73 V HN 0.913 nan 8.190 nan 0.000 0.453 74 P HA 0.411 nan 4.420 nan 0.000 0.276 74 P C -0.709 176.580 177.300 -0.018 0.000 1.244 74 P CA -0.354 62.706 63.100 -0.068 0.000 0.801 74 P CB 1.637 33.300 31.700 -0.061 0.000 1.006 75 I N 2.291 122.871 120.570 0.017 0.000 2.621 75 I HA 0.233 4.402 4.170 -0.003 0.000 0.276 75 I C -2.108 174.034 176.117 0.043 0.000 1.118 75 I CA -2.215 59.112 61.300 0.045 0.000 1.159 75 I CB 0.879 38.924 38.000 0.076 0.000 1.357 75 I HN 0.123 nan 8.210 nan 0.000 0.513 76 P HA 0.047 nan 4.420 nan 0.000 0.270 76 P C -0.054 177.270 177.300 0.041 0.000 1.221 76 P CA -0.178 62.937 63.100 0.024 0.000 0.788 76 P CB 0.602 32.308 31.700 0.010 0.000 0.904 77 A N 1.494 124.335 122.820 0.035 0.000 2.371 77 A HA 0.531 4.849 4.320 -0.003 0.000 0.257 77 A C 0.433 178.042 177.584 0.041 0.000 1.089 77 A CA -0.068 51.994 52.037 0.042 0.000 0.794 77 A CB -0.285 18.735 19.000 0.032 0.000 1.029 77 A HN 0.628 nan 8.150 nan 0.000 0.488 78 A N 1.162 124.014 122.820 0.054 0.000 2.425 78 A HA 0.432 4.751 4.320 -0.003 0.000 0.242 78 A C 1.358 178.957 177.584 0.026 0.000 1.077 78 A CA 0.312 52.375 52.037 0.044 0.000 0.781 78 A CB -0.081 18.957 19.000 0.064 0.000 1.020 78 A HN 1.516 nan 8.150 nan 0.000 0.494 79 S N 0.914 116.622 115.700 0.013 0.000 2.458 79 S HA 0.429 4.897 4.470 -0.003 0.000 0.223 79 S C 0.958 175.562 174.600 0.007 0.000 1.019 79 S CA 0.432 58.636 58.200 0.006 0.000 0.937 79 S CB -0.144 63.054 63.200 -0.004 0.000 0.788 79 S HN 1.663 nan 8.310 nan 0.000 0.511 80 G N 1.773 110.578 108.800 0.008 0.000 2.570 80 G HA2 0.458 4.417 3.960 -0.003 0.000 0.310 80 G HA3 0.458 4.417 3.960 -0.003 0.000 0.310 80 G C -1.271 173.638 174.900 0.015 0.000 1.266 80 G CA -0.479 44.626 45.100 0.009 0.000 0.825 80 G HN 0.330 nan 8.290 nan 0.000 0.483 81 N N -0.843 117.865 118.700 0.014 0.000 2.433 81 N HA 0.418 5.157 4.740 -0.003 0.000 0.270 81 N C 0.541 176.053 175.510 0.003 0.000 1.354 81 N CA -0.246 52.817 53.050 0.022 0.000 0.889 81 N CB 1.374 39.885 38.487 0.039 0.000 1.285 81 N HN 0.706 nan 8.380 nan 0.000 0.503 82 G N -0.004 108.788 108.800 -0.014 0.000 2.522 82 G HA2 0.291 4.250 3.960 -0.003 0.000 0.304 82 G HA3 0.291 4.250 3.960 -0.003 0.000 0.304 82 G C 1.203 176.072 174.900 -0.051 0.000 1.210 82 G CA -0.492 44.593 45.100 -0.026 0.000 0.960 82 G HN 0.172 nan 8.290 nan 0.000 0.497 83 V N -1.271 118.609 119.914 -0.057 0.000 2.594 83 V HA -0.128 3.990 4.120 -0.003 0.000 0.253 83 V C 2.114 178.150 176.094 -0.097 0.000 1.069 83 V CA 2.350 64.599 62.300 -0.085 0.000 1.082 83 V CB -0.718 31.062 31.823 -0.071 0.000 0.680 83 V HN 0.696 nan 8.190 nan 0.000 0.469 84 D N 0.351 120.707 120.400 -0.072 0.000 2.123 84 D HA -0.211 4.428 4.640 -0.003 0.000 0.200 84 D C 1.691 177.944 176.300 -0.078 0.000 0.976 84 D CA 1.696 55.654 54.000 -0.069 0.000 0.831 84 D CB -0.734 40.037 40.800 -0.049 0.000 0.974 84 D HN 0.468 nan 8.370 nan 0.000 0.469 85 D N 0.371 120.729 120.400 -0.069 0.000 2.144 85 D HA -0.111 4.527 4.640 -0.003 0.000 0.199 85 D C 2.249 178.480 176.300 -0.115 0.000 0.984 85 D CA 0.472 54.432 54.000 -0.066 0.000 0.834 85 D CB -0.140 40.637 40.800 -0.038 0.000 0.955 85 D HN 0.172 nan 8.370 nan 0.000 0.465 86 L N 1.171 122.294 121.223 -0.166 0.000 2.046 86 L HA -0.166 4.172 4.340 -0.003 0.000 0.208 86 L C 2.373 179.038 176.870 -0.341 0.000 1.077 86 L CA 1.643 56.288 54.840 -0.325 0.000 0.747 86 L CB -0.665 41.161 42.059 -0.388 0.000 0.896 86 L HN -0.048 nan 8.230 nan 0.000 0.432 87 Q N -0.565 119.098 119.800 -0.227 0.000 2.077 87 Q HA -0.206 4.132 4.340 -0.003 0.000 0.206 87 Q C 0.972 176.880 176.000 -0.153 0.000 0.989 87 Q CA 1.364 57.057 55.803 -0.183 0.000 0.853 87 Q CB -0.052 28.612 28.738 -0.125 0.000 0.907 87 Q HN 0.643 nan 8.270 nan 0.000 0.418 91 Q N 2.429 122.189 119.800 -0.066 0.000 2.124 91 Q HA 0.054 4.392 4.340 -0.003 0.000 0.202 91 Q C 2.127 178.126 176.000 -0.001 0.000 0.977 91 Q CA 2.606 58.391 55.803 -0.030 0.000 0.850 91 Q CB -0.092 28.621 28.738 -0.040 0.000 0.901 91 Q HN 0.514 nan 8.270 nan 0.000 0.429 92 A N -0.797 122.025 122.820 0.002 0.000 1.898 92 A HA -0.097 4.221 4.320 -0.003 0.000 0.216 92 A C 2.230 179.849 177.584 0.059 0.000 1.181 92 A CA 1.523 53.574 52.037 0.022 0.000 0.620 92 A CB -0.711 18.302 19.000 0.022 0.000 0.819 92 A HN 0.261 nan 8.150 nan 0.000 0.442 93 V N -0.466 119.503 119.914 0.091 0.000 2.358 93 V HA -0.210 3.909 4.120 -0.003 0.000 0.246 93 V C 2.557 178.715 176.094 0.107 0.000 1.047 93 V CA 1.862 64.241 62.300 0.131 0.000 1.035 93 V CB -0.754 31.199 31.823 0.218 0.000 0.658 93 V HN 0.357 nan 8.190 nan 0.000 0.452 94 V N 0.348 120.312 119.914 0.083 0.000 2.295 94 V HA -0.269 3.849 4.120 -0.003 0.000 0.246 94 V C 2.315 178.450 176.094 0.068 0.000 1.049 94 V CA 2.321 64.659 62.300 0.064 0.000 1.024 94 V CB -0.693 31.152 31.823 0.037 0.000 0.648 94 V HN 0.557 nan 8.190 nan 0.000 0.447 95 D N -0.222 120.214 120.400 0.060 0.000 2.144 95 D HA -0.173 4.465 4.640 -0.003 0.000 0.199 95 D C 2.011 178.390 176.300 0.131 0.000 0.984 95 D CA 1.666 55.709 54.000 0.071 0.000 0.834 95 D CB -0.440 40.379 40.800 0.031 0.000 0.955 95 D HN 0.547 nan 8.370 nan 0.000 0.465 96 N N 0.017 118.797 118.700 0.133 0.000 2.171 96 N HA -0.117 4.621 4.740 -0.003 0.000 0.184 96 N C 1.681 177.339 175.510 0.246 0.000 1.021 96 N CA 0.761 53.943 53.050 0.221 0.000 0.854 96 N CB 0.050 38.639 38.487 0.169 0.000 0.994 96 N HN -0.110 nan 8.380 nan 0.000 0.426 97 V N -0.068 119.933 119.914 0.145 0.000 2.343 97 V HA -0.285 3.834 4.120 -0.003 0.000 0.247 97 V C 2.388 178.532 176.094 0.083 0.000 1.051 97 V CA 1.484 63.839 62.300 0.091 0.000 1.036 97 V CB -0.601 31.251 31.823 0.049 0.000 0.654 97 V HN 0.570 nan 8.190 nan 0.000 0.451 98 C N -1.267 118.094 119.300 0.101 0.000 2.429 98 C HA -0.174 4.284 4.460 -0.003 0.000 0.277 98 C C 2.453 177.516 174.990 0.122 0.000 1.262 98 C CA 0.574 59.645 59.018 0.089 0.000 1.733 98 C CB -1.150 26.639 27.740 0.082 0.000 2.010 98 C HN 0.871 nan 8.230 nan 0.000 0.483 99 W N 1.727 123.027 121.300 -0.001 0.000 2.355 99 W HA -0.058 4.600 4.660 -0.002 0.000 0.309 99 W C 1.598 178.114 176.519 -0.005 0.000 1.206 99 W CA 1.154 58.496 57.345 -0.005 0.000 1.284 99 W CB -0.739 28.716 29.460 -0.008 0.000 1.145 99 W HN 0.385 nan 8.180 nan 0.000 0.502 103 L N 3.391 124.437 121.223 -0.295 0.000 2.855 103 L HA 0.597 4.936 4.340 -0.003 0.000 0.204 103 L C 1.006 177.739 176.870 -0.228 0.000 1.206 103 L CA 0.485 55.148 54.840 -0.295 0.000 0.942 103 L CB -0.208 41.549 42.059 -0.504 0.000 1.832 103 L HN 0.523 nan 8.230 nan 0.000 0.522 107 T N -2.255 112.302 114.554 0.005 0.000 2.802 107 T HA 0.057 4.406 4.350 -0.003 0.000 0.305 107 T C 1.426 176.142 174.700 0.026 0.000 1.053 107 T CA 0.108 62.220 62.100 0.020 0.000 1.058 107 T CB 1.020 69.898 68.868 0.017 0.000 0.988 107 T HN 0.209 nan 8.240 nan 0.000 0.539 108 T N 1.403 115.975 114.554 0.029 0.000 2.788 108 T HA -0.008 4.341 4.350 -0.003 0.000 0.268 108 T C 2.367 177.070 174.700 0.004 0.000 1.044 108 T CA 1.235 63.348 62.100 0.022 0.000 1.139 108 T CB -0.760 68.123 68.868 0.025 0.000 0.867 108 T HN 0.797 nan 8.240 nan 0.000 0.454 109 A N 1.295 124.122 122.820 0.011 0.000 1.902 109 A HA -0.007 4.312 4.320 -0.003 0.000 0.217 109 A C 2.222 179.796 177.584 -0.017 0.000 1.181 109 A CA 1.278 53.317 52.037 0.004 0.000 0.623 109 A CB -0.760 18.256 19.000 0.025 0.000 0.818 109 A HN 0.421 nan 8.150 nan 0.000 0.443 110 L N -0.170 121.047 121.223 -0.011 0.000 2.027 110 L HA -0.104 4.234 4.340 -0.003 0.000 0.206 110 L C 2.184 179.012 176.870 -0.071 0.000 1.074 110 L CA 2.265 57.086 54.840 -0.031 0.000 0.745 110 L CB -0.522 41.529 42.059 -0.012 0.000 0.898 110 L HN 0.322 nan 8.230 nan 0.000 0.433 111 K N -0.850 119.531 120.400 -0.033 0.000 2.097 111 K HA -0.239 4.079 4.320 -0.003 0.000 0.206 111 K C 2.142 178.664 176.600 -0.130 0.000 1.049 111 K CA 1.683 57.952 56.287 -0.030 0.000 0.933 111 K CB -0.188 32.343 32.500 0.050 0.000 0.717 111 K HN 0.516 nan 8.250 nan 0.000 0.442 112 Q N 0.946 120.659 119.800 -0.145 0.000 2.020 112 Q HA -0.195 4.144 4.340 -0.003 0.000 0.202 112 Q C 2.176 177.906 176.000 -0.449 0.000 0.982 112 Q CA 1.349 56.987 55.803 -0.275 0.000 0.838 112 Q CB -0.076 28.565 28.738 -0.162 0.000 0.899 112 Q HN 0.203 nan 8.270 nan 0.000 0.423 113 L N 0.882 121.945 121.223 -0.267 0.000 2.046 113 L HA -0.214 4.125 4.340 -0.003 0.000 0.208 113 L C 2.149 178.775 176.870 -0.407 0.000 1.077 113 L CA 1.868 56.561 54.840 -0.245 0.000 0.747 113 L CB -0.524 41.453 42.059 -0.138 0.000 0.896 113 L HN 0.293 nan 8.230 nan 0.000 0.432 114 Q N -0.527 118.988 119.800 -0.474 0.000 2.061 114 Q HA -0.183 4.156 4.340 -0.003 0.000 0.204 114 Q C 2.122 177.614 176.000 -0.846 0.000 0.984 114 Q CA 1.604 56.887 55.803 -0.866 0.000 0.846 114 Q CB -0.719 27.412 28.738 -1.011 0.000 0.902 114 Q HN 0.712 nan 8.270 nan 0.000 0.421 115 G N 0.728 109.290 108.800 -0.397 0.000 2.442 115 G HA2 -0.194 3.765 3.960 -0.003 0.000 0.219 115 G HA3 -0.194 3.765 3.960 -0.003 0.000 0.219 115 G C 0.570 175.481 174.900 0.018 0.000 1.141 115 G CA 0.644 45.729 45.100 -0.025 0.000 0.763 115 G HN 0.250 nan 8.290 nan 0.000 0.554 119 R N 1.499 122.184 120.500 0.309 0.000 2.091 119 R HA -0.075 4.263 4.340 -0.003 0.000 0.238 119 R C 2.121 178.500 176.300 0.131 0.000 1.136 119 R CA 2.520 58.753 56.100 0.222 0.000 0.959 119 R CB -0.310 30.104 30.300 0.189 0.000 0.856 119 R HN 0.013 nan 8.270 nan 0.000 0.437 120 A N 0.456 123.354 122.820 0.130 0.000 1.898 120 A HA -0.032 4.286 4.320 -0.003 0.000 0.216 120 A C 2.336 179.938 177.584 0.031 0.000 1.181 120 A CA 1.450 53.554 52.037 0.112 0.000 0.620 120 A CB -0.729 18.407 19.000 0.228 0.000 0.819 120 A HN 0.528 nan 8.150 nan 0.000 0.442 121 A N -0.870 121.914 122.820 -0.060 0.000 1.883 121 A HA -0.044 4.274 4.320 -0.003 0.000 0.217 121 A C 2.007 179.337 177.584 -0.424 0.000 1.186 121 A CA 1.628 53.463 52.037 -0.336 0.000 0.624 121 A CB -0.789 17.665 19.000 -0.910 0.000 0.822 121 A HN 0.496 nan 8.150 nan 0.000 0.444 122 F N 0.065 119.894 119.950 -0.202 0.000 2.187 122 F HA -0.073 4.452 4.527 -0.004 0.000 0.295 122 F C 2.748 178.215 175.800 -0.555 0.000 1.091 122 F CA 1.578 59.350 58.000 -0.380 0.000 1.308 122 F CB -0.653 38.056 39.000 -0.486 0.000 1.030 122 F HN 0.102 nan 8.300 nan 0.000 0.487 123 T N -0.336 114.068 114.554 -0.250 0.000 2.867 123 T HA -0.112 4.236 4.350 -0.003 0.000 0.268 123 T C 1.965 176.660 174.700 -0.009 0.000 1.057 123 T CA 1.200 63.222 62.100 -0.131 0.000 1.136 123 T CB -0.390 68.478 68.868 -0.001 0.000 0.874 123 T HN 0.276 nan 8.240 nan 0.000 0.466 124 A N 0.302 123.113 122.820 -0.015 0.000 2.251 124 A HA 0.535 4.854 4.320 -0.003 0.000 0.209 124 A C 1.839 179.434 177.584 0.017 0.000 1.187 124 A CA 0.636 52.684 52.037 0.019 0.000 0.823 124 A CB -0.712 18.308 19.000 0.034 0.000 0.846 124 A HN 0.660 nan 8.150 nan 0.000 0.486 125 G N -0.292 108.513 108.800 0.007 0.000 2.160 125 G HA2 -0.280 3.678 3.960 -0.003 0.000 0.251 125 G HA3 -0.280 3.678 3.960 -0.003 0.000 0.251 125 G C 0.397 175.292 174.900 -0.008 0.000 1.008 125 G CA 0.499 45.615 45.100 0.028 0.000 0.724 125 G HN 0.670 nan 8.290 nan 0.000 0.514 129 A N 1.699 124.516 122.820 -0.007 0.000 2.362 129 A HA 0.210 4.528 4.320 -0.003 0.000 0.276 129 A C -0.275 176.922 177.584 -0.644 0.000 1.153 129 A CA -0.056 51.664 52.037 -0.528 0.000 0.813 129 A CB 0.301 19.085 19.000 -0.360 0.000 1.081 129 A HN 0.657 nan 8.150 nan 0.000 0.507 130 E N 2.007 121.438 120.200 -1.282 0.000 2.259 130 E HA 0.418 4.767 4.350 -0.003 0.000 0.281 130 E C -1.483 174.660 176.600 -0.761 0.000 1.037 130 E CA 0.027 55.966 56.400 -0.768 0.000 0.854 130 E CB 0.365 29.643 29.700 -0.702 0.000 1.051 130 E HN 0.488 nan 8.360 nan 0.000 0.409 131 F N 3.391 123.019 119.950 -0.537 0.000 2.532 131 F HA 0.376 4.902 4.527 -0.001 0.000 0.321 131 F C -0.185 175.353 175.800 -0.436 0.000 1.089 131 F CA -0.772 56.933 58.000 -0.491 0.000 0.926 131 F CB 0.978 39.739 39.000 -0.398 0.000 1.168 131 F HN 0.400 nan 8.300 nan 0.000 0.459 132 F N 1.224 121.101 119.950 -0.122 0.000 2.518 132 F HA 0.256 4.782 4.527 -0.003 0.000 0.359 132 F C 1.477 177.203 175.800 -0.123 0.000 1.118 132 F CA 0.089 58.009 58.000 -0.134 0.000 1.287 132 F CB 0.651 39.541 39.000 -0.183 0.000 1.132 132 F HN 0.665 nan 8.300 nan 0.000 0.587 133 A N 1.869 124.739 122.820 0.084 0.000 2.076 133 A HA -0.207 4.111 4.320 -0.003 0.000 0.220 133 A C 1.927 179.494 177.584 -0.028 0.000 1.160 133 A CA 1.830 53.870 52.037 0.005 0.000 0.653 133 A CB -0.834 18.171 19.000 0.009 0.000 0.801 133 A HN 0.869 nan 8.150 nan 0.000 0.455 134 D N -0.410 119.971 120.400 -0.030 0.000 2.347 134 D HA -0.039 4.599 4.640 -0.003 0.000 0.213 134 D C 1.622 177.840 176.300 -0.136 0.000 0.985 134 D CA 1.020 54.985 54.000 -0.059 0.000 0.879 134 D CB -0.329 40.457 40.800 -0.024 0.000 0.919 134 D HN 0.277 nan 8.370 nan 0.000 0.526 135 V N 1.304 121.079 119.914 -0.232 0.000 2.237 135 V HA -0.240 3.878 4.120 -0.003 0.000 0.245 135 V C 2.921 178.904 176.094 -0.185 0.000 1.046 135 V CA 1.252 63.361 62.300 -0.320 0.000 1.007 135 V CB -0.522 31.139 31.823 -0.270 0.000 0.638 135 V HN 0.095 nan 8.190 nan 0.000 0.445 136 V N 1.202 121.007 119.914 -0.181 0.000 2.287 136 V HA -0.153 3.966 4.120 -0.003 0.000 0.248 136 V C 0.283 176.265 176.094 -0.185 0.000 1.053 136 V CA 2.604 64.790 62.300 -0.191 0.000 1.027 136 V CB -1.972 29.724 31.823 -0.212 0.000 0.646 136 V HN 0.539 nan 8.190 nan 0.000 0.447 137 P HA -0.133 nan 4.420 nan 0.000 0.217 137 P C 1.628 178.791 177.300 -0.228 0.000 1.150 137 P CA 2.119 65.129 63.100 -0.150 0.000 0.832 137 P CB -0.048 31.593 31.700 -0.098 0.000 0.787 138 A N 0.071 122.702 122.820 -0.315 0.000 1.898 138 A HA -0.101 4.218 4.320 -0.003 0.000 0.216 138 A C 2.501 179.382 177.584 -1.172 0.000 1.181 138 A CA 1.689 53.353 52.037 -0.622 0.000 0.620 138 A CB -1.652 17.032 19.000 -0.526 0.000 0.819 138 A HN 0.035 nan 8.150 nan 0.000 0.442 139 V N 0.082 119.463 119.914 -0.888 0.000 2.332 139 V HA -0.292 3.827 4.120 -0.003 0.000 0.248 139 V C 2.656 178.605 176.094 -0.240 0.000 1.055 139 V CA 2.325 64.280 62.300 -0.574 0.000 1.038 139 V CB -0.816 30.896 31.823 -0.185 0.000 0.651 139 V HN 0.526 nan 8.190 nan 0.000 0.450 140 R N -0.215 120.162 120.500 -0.204 0.000 2.081 140 R HA -0.160 4.178 4.340 -0.003 0.000 0.235 140 R C 2.430 178.691 176.300 -0.066 0.000 1.131 140 R CA 1.462 57.501 56.100 -0.102 0.000 0.960 140 R CB -0.282 29.959 30.300 -0.098 0.000 0.856 140 R HN 0.483 nan 8.270 nan 0.000 0.436 141 K N -0.615 119.716 120.400 -0.116 0.000 2.097 141 K HA -0.130 4.188 4.320 -0.003 0.000 0.205 141 K C 1.826 178.502 176.600 0.126 0.000 1.050 141 K CA 1.001 57.279 56.287 -0.016 0.000 0.938 141 K CB 0.016 32.503 32.500 -0.022 0.000 0.718 141 K HN 0.215 nan 8.250 nan 0.000 0.442 142 W N 1.476 122.778 121.300 0.003 0.000 2.381 142 W HA -0.055 4.605 4.660 -0.000 0.000 0.301 142 W C 1.953 178.464 176.519 -0.014 0.000 1.205 142 W CA 0.598 57.936 57.345 -0.012 0.000 1.285 142 W CB -0.799 28.662 29.460 0.001 0.000 1.133 142 W HN 0.081 nan 8.180 nan 0.000 0.521 143 R N 0.165 120.789 120.500 0.207 0.000 2.092 143 R HA -0.114 4.225 4.340 -0.003 0.000 0.231 143 R C 1.877 178.218 176.300 0.068 0.000 1.119 143 R CA 1.236 57.401 56.100 0.110 0.000 0.970 143 R CB -0.506 29.830 30.300 0.060 0.000 0.864 143 R HN 0.095 nan 8.270 nan 0.000 0.440 144 E N 0.855 121.089 120.200 0.057 0.000 2.160 144 E HA -0.154 4.195 4.350 -0.003 0.000 0.195 144 E C 1.639 178.262 176.600 0.038 0.000 0.991 144 E CA 1.306 57.727 56.400 0.035 0.000 0.810 144 E CB -0.081 29.634 29.700 0.025 0.000 0.742 144 E HN 0.337 nan 8.360 nan 0.000 0.466 145 A N 0.706 123.562 122.820 0.059 0.000 2.238 145 A HA 0.366 4.684 4.320 -0.003 0.000 0.208 145 A C 1.070 178.669 177.584 0.026 0.000 1.177 145 A CA 0.920 52.979 52.037 0.036 0.000 0.804 145 A CB -0.272 18.750 19.000 0.037 0.000 0.823 145 A HN 0.260 nan 8.150 nan 0.000 0.482 149 V N 2.559 122.495 119.914 0.037 0.000 2.525 149 V HA 0.479 4.598 4.120 -0.003 0.000 0.299 149 V C -1.501 174.523 176.094 -0.116 0.000 1.034 149 V CA -0.751 61.599 62.300 0.084 0.000 0.863 149 V CB 1.097 32.987 31.823 0.112 0.000 0.999 149 V HN 0.606 nan 8.190 nan 0.000 0.423 150 Y N 4.132 124.482 120.300 0.083 0.000 2.562 150 Y HA 0.677 5.226 4.550 -0.002 0.000 0.343 150 Y C -0.062 175.908 175.900 0.117 0.000 1.025 150 Y CA -1.167 56.967 58.100 0.057 0.000 1.082 150 Y CB 1.951 40.541 38.460 0.216 0.000 1.264 150 Y HN 0.339 nan 8.280 nan 0.000 0.478 151 I N 2.123 122.805 120.570 0.187 0.000 2.493 151 I HA 0.249 4.418 4.170 -0.003 0.000 0.298 151 I C -1.044 175.375 176.117 0.505 0.000 0.998 151 I CA -1.182 60.278 61.300 0.267 0.000 1.137 151 I CB 1.233 39.254 38.000 0.035 0.000 1.310 151 I HN 0.671 nan 8.210 nan 0.000 0.445 152 Y N 4.607 125.126 120.300 0.365 0.000 2.327 152 Y HA 0.500 5.048 4.550 -0.003 0.000 0.325 152 Y C -0.438 175.648 175.900 0.310 0.000 0.999 152 Y CA -0.304 57.989 58.100 0.322 0.000 1.195 152 Y CB 1.497 40.067 38.460 0.183 0.000 1.132 152 Y HN 0.674 nan 8.280 nan 0.000 0.455 153 S N 2.271 118.117 115.700 0.243 0.000 2.556 153 S HA 0.238 4.707 4.470 -0.003 0.000 0.271 153 S C 0.419 175.047 174.600 0.047 0.000 1.135 153 S CA -0.105 58.151 58.200 0.094 0.000 0.858 153 S CB 1.460 64.786 63.200 0.210 0.000 1.114 153 S HN 0.790 nan 8.310 nan 0.000 0.468 154 S N 1.991 117.703 115.700 0.021 0.000 2.515 154 S HA 0.204 4.672 4.470 -0.003 0.000 0.231 154 S C 1.072 175.757 174.600 0.142 0.000 0.987 154 S CA 0.253 58.493 58.200 0.067 0.000 0.936 154 S CB -0.825 62.411 63.200 0.060 0.000 0.766 154 S HN 1.109 nan 8.310 nan 0.000 0.528 155 G N 2.289 111.189 108.800 0.167 0.000 2.441 155 G HA2 0.395 4.353 3.960 -0.003 0.000 0.243 155 G HA3 0.395 4.353 3.960 -0.003 0.000 0.243 155 G C 0.062 175.072 174.900 0.184 0.000 1.281 155 G CA -0.038 45.184 45.100 0.203 0.000 0.854 155 G HN 0.560 nan 8.290 nan 0.000 0.560 156 S N 1.147 116.962 115.700 0.192 0.000 2.566 156 S HA -0.012 4.456 4.470 -0.003 0.000 0.280 156 S C 1.534 176.198 174.600 0.107 0.000 1.343 156 S CA -0.234 58.054 58.200 0.146 0.000 1.036 156 S CB 1.373 64.656 63.200 0.139 0.000 0.866 156 S HN 0.454 nan 8.310 nan 0.000 0.526 157 V N 2.476 122.431 119.914 0.068 0.000 2.332 157 V HA -0.164 3.955 4.120 -0.003 0.000 0.248 157 V C 2.758 178.797 176.094 -0.093 0.000 1.055 157 V CA 2.374 64.662 62.300 -0.020 0.000 1.038 157 V CB -1.263 30.538 31.823 -0.037 0.000 0.651 157 V HN 1.066 nan 8.190 nan 0.000 0.450 158 E N 0.201 120.391 120.200 -0.017 0.000 2.085 158 E HA -0.244 4.104 4.350 -0.003 0.000 0.194 158 E C 2.204 178.825 176.600 0.036 0.000 0.994 158 E CA 1.477 57.879 56.400 0.004 0.000 0.801 158 E CB -0.208 29.524 29.700 0.054 0.000 0.743 158 E HN 0.586 nan 8.360 nan 0.000 0.453 159 A N 0.605 123.478 122.820 0.089 0.000 1.929 159 A HA -0.192 4.126 4.320 -0.003 0.000 0.216 159 A C 2.046 179.617 177.584 -0.021 0.000 1.176 159 A CA 1.347 53.440 52.037 0.092 0.000 0.628 159 A CB -0.429 18.671 19.000 0.166 0.000 0.816 159 A HN 0.313 nan 8.150 nan 0.000 0.444 160 Q N -0.171 119.639 119.800 0.017 0.000 2.096 160 Q HA -0.199 4.140 4.340 -0.003 0.000 0.204 160 Q C 2.007 178.066 176.000 0.099 0.000 0.982 160 Q CA 1.816 57.686 55.803 0.111 0.000 0.850 160 Q CB -0.215 28.633 28.738 0.183 0.000 0.901 160 Q HN 0.634 nan 8.270 nan 0.000 0.422 161 K N 0.412 120.732 120.400 -0.133 0.000 2.097 161 K HA -0.110 4.208 4.320 -0.003 0.000 0.206 161 K C 2.043 178.658 176.600 0.025 0.000 1.049 161 K CA 0.918 57.141 56.287 -0.105 0.000 0.933 161 K CB -0.069 32.320 32.500 -0.185 0.000 0.717 161 K HN 0.177 nan 8.250 nan 0.000 0.442 162 L N 0.836 122.048 121.223 -0.018 0.000 2.046 162 L HA -0.188 4.151 4.340 -0.003 0.000 0.208 162 L C 2.255 178.944 176.870 -0.301 0.000 1.077 162 L CA 1.047 55.849 54.840 -0.062 0.000 0.747 162 L CB -0.487 41.496 42.059 -0.127 0.000 0.896 162 L HN 0.181 nan 8.230 nan 0.000 0.432 163 L N -1.409 119.605 121.223 -0.349 0.000 2.046 163 L HA -0.219 4.120 4.340 -0.003 0.000 0.208 163 L C 2.510 179.315 176.870 -0.109 0.000 1.077 163 L CA 1.428 56.050 54.840 -0.362 0.000 0.747 163 L CB -0.598 41.343 42.059 -0.198 0.000 0.896 163 L HN 0.136 nan 8.230 nan 0.000 0.432 164 F N 0.145 120.083 119.950 -0.019 0.000 2.259 164 F HA -0.011 4.514 4.527 -0.003 0.000 0.298 164 F C 2.440 178.135 175.800 -0.176 0.000 1.088 164 F CA 1.132 59.093 58.000 -0.064 0.000 1.358 164 F CB -0.788 38.223 39.000 0.018 0.000 1.040 164 F HN -0.009 nan 8.300 nan 0.000 0.505 165 G N -2.130 106.657 108.800 -0.022 0.000 2.650 165 G HA2 -0.092 3.866 3.960 -0.003 0.000 0.214 165 G HA3 -0.092 3.866 3.960 -0.003 0.000 0.214 165 G C 0.562 175.054 174.900 -0.679 0.000 1.136 165 G CA 0.348 45.276 45.100 -0.287 0.000 0.789 165 G HN 0.404 nan 8.290 nan 0.000 0.536 166 H N 0.200 119.210 119.070 -0.101 0.000 2.716 166 H HA 0.218 4.772 4.556 -0.003 0.000 0.230 166 H C 0.090 175.375 175.328 -0.072 0.000 1.401 166 H CA -0.215 55.808 56.048 -0.042 0.000 1.168 166 H CB 0.222 30.033 29.762 0.080 0.000 1.935 166 H HN 0.314 nan 8.280 nan 0.000 0.538 167 S N 0.117 115.756 115.700 -0.102 0.000 2.669 167 S HA 0.064 4.532 4.470 -0.003 0.000 0.270 167 S C 1.681 176.225 174.600 -0.094 0.000 1.225 167 S CA 0.066 58.192 58.200 -0.124 0.000 0.991 167 S CB 1.550 64.512 63.200 -0.397 0.000 0.987 167 S HN 0.362 nan 8.310 nan 0.000 0.552 168 T N -1.195 113.308 114.554 -0.086 0.000 3.025 168 T HA 0.018 4.366 4.350 -0.003 0.000 0.270 168 T C 0.720 175.358 174.700 -0.102 0.000 1.126 168 T CA 0.902 62.953 62.100 -0.081 0.000 1.105 168 T CB -0.431 68.382 68.868 -0.091 0.000 0.884 168 T HN 0.732 nan 8.240 nan 0.000 0.522 169 E N 1.118 121.220 120.200 -0.164 0.000 2.501 169 E HA 0.410 4.759 4.350 -0.003 0.000 0.200 169 E C 1.291 177.792 176.600 -0.164 0.000 1.016 169 E CA 0.180 56.476 56.400 -0.173 0.000 0.921 169 E CB 0.379 29.931 29.700 -0.247 0.000 1.034 169 E HN 0.651 nan 8.360 nan 0.000 0.468 170 G N 2.343 111.058 108.800 -0.143 0.000 2.587 170 G HA2 -0.236 3.722 3.960 -0.003 0.000 0.212 170 G HA3 -0.236 3.722 3.960 -0.003 0.000 0.212 170 G C -0.805 173.991 174.900 -0.174 0.000 1.327 170 G CA -0.342 44.682 45.100 -0.127 0.000 0.898 170 G HN 0.232 nan 8.290 nan 0.000 0.551 171 D N 1.205 121.508 120.400 -0.162 0.000 2.352 171 D HA 0.386 5.024 4.640 -0.003 0.000 0.245 171 D C 1.550 177.764 176.300 -0.142 0.000 1.224 171 D CA 0.027 53.919 54.000 -0.180 0.000 0.879 171 D CB -0.148 40.553 40.800 -0.166 0.000 1.057 171 D HN 0.883 nan 8.370 nan 0.000 0.491 172 I N 1.114 121.600 120.570 -0.140 0.000 3.816 172 I HA 0.161 4.330 4.170 -0.003 0.000 0.334 172 I C 1.216 177.351 176.117 0.031 0.000 1.551 172 I CA -0.499 60.746 61.300 -0.093 0.000 1.153 172 I CB 0.188 38.068 38.000 -0.200 0.000 1.197 172 I HN 0.167 nan 8.210 nan 0.000 0.439 173 L N 1.950 123.186 121.223 0.021 0.000 2.083 173 L HA -0.189 4.149 4.340 -0.003 0.000 0.209 173 L C 2.719 179.564 176.870 -0.041 0.000 1.083 173 L CA 2.003 56.857 54.840 0.023 0.000 0.752 173 L CB -0.368 41.693 42.059 0.004 0.000 0.899 173 L HN 0.530 nan 8.230 nan 0.000 0.433 174 E N 0.203 120.375 120.200 -0.047 0.000 2.333 174 E HA -0.204 4.144 4.350 -0.003 0.000 0.198 174 E C 1.916 178.474 176.600 -0.070 0.000 1.007 174 E CA 0.855 57.219 56.400 -0.060 0.000 0.845 174 E CB -0.272 29.397 29.700 -0.052 0.000 0.766 174 E HN 0.546 nan 8.360 nan 0.000 0.507 175 L N 1.086 122.273 121.223 -0.060 0.000 2.554 175 L HA 0.119 4.457 4.340 -0.003 0.000 0.226 175 L C 0.255 177.065 176.870 -0.099 0.000 1.137 175 L CA -0.073 54.736 54.840 -0.051 0.000 0.863 175 L CB 0.427 42.478 42.059 -0.013 0.000 0.985 175 L HN 0.021 nan 8.230 nan 0.000 0.451 176 V N -0.177 119.619 119.914 -0.197 0.000 2.459 176 V HA 0.150 4.269 4.120 -0.003 0.000 0.295 176 V C 0.346 176.199 176.094 -0.401 0.000 1.029 176 V CA -0.529 61.550 62.300 -0.369 0.000 0.874 176 V CB 2.016 33.444 31.823 -0.658 0.000 0.985 176 V HN 0.082 nan 8.190 nan 0.000 0.438 177 D N 3.134 123.188 120.400 -0.576 0.000 2.305 177 D HA 0.227 4.866 4.640 -0.003 0.000 0.206 177 D C 0.742 176.604 176.300 -0.731 0.000 0.974 177 D CA 1.094 54.703 54.000 -0.651 0.000 0.871 177 D CB 1.218 41.548 40.800 -0.782 0.000 0.947 177 D HN 0.734 nan 8.370 nan 0.000 0.516 178 G N -0.808 107.464 108.800 -0.880 0.000 2.466 178 G HA2 0.333 4.291 3.960 -0.003 0.000 0.291 178 G HA3 0.333 4.291 3.960 -0.003 0.000 0.291 178 G C -1.649 173.018 174.900 -0.388 0.000 1.460 178 G CA -0.772 44.090 45.100 -0.397 0.000 0.791 178 G HN 0.015 nan 8.290 nan 0.000 0.505 179 H N -0.772 118.108 119.070 -0.317 0.000 2.690 179 H HA 0.642 5.196 4.556 -0.003 0.000 0.368 179 H C -1.316 173.679 175.328 -0.554 0.000 1.150 179 H CA -0.349 55.544 56.048 -0.258 0.000 1.174 179 H CB 2.477 32.147 29.762 -0.153 0.000 1.684 179 H HN 0.320 nan 8.280 nan 0.000 0.538 180 F N 1.232 121.340 119.950 0.263 0.000 2.578 180 F HA 0.180 4.706 4.527 -0.002 0.000 0.311 180 F C -0.041 175.953 175.800 0.324 0.000 1.094 180 F CA -0.728 57.383 58.000 0.185 0.000 0.923 180 F CB 2.018 40.999 39.000 -0.031 0.000 1.230 180 F HN 0.594 nan 8.300 nan 0.000 0.450 181 D N -1.977 118.674 120.400 0.418 0.000 2.801 181 D HA 0.228 4.867 4.640 -0.003 0.000 0.277 181 D C 0.846 177.330 176.300 0.306 0.000 1.125 181 D CA -0.265 53.936 54.000 0.335 0.000 1.102 181 D CB -0.092 40.829 40.800 0.201 0.000 1.400 181 D HN 0.426 nan 8.370 nan 0.000 0.601 182 T N -2.754 111.901 114.554 0.169 0.000 3.077 182 T HA -0.078 4.270 4.350 -0.003 0.000 0.269 182 T C 1.220 175.898 174.700 -0.036 0.000 1.146 182 T CA 0.933 63.061 62.100 0.047 0.000 1.091 182 T CB -0.374 68.495 68.868 0.002 0.000 0.892 182 T HN 0.307 nan 8.240 nan 0.000 0.533 183 K N 0.491 120.914 120.400 0.037 0.000 2.209 183 K HA 0.218 4.536 4.320 -0.003 0.000 0.204 183 K C 1.805 178.399 176.600 -0.009 0.000 1.048 183 K CA 0.862 57.154 56.287 0.008 0.000 0.940 183 K CB -0.277 32.247 32.500 0.040 0.000 0.729 183 K HN 0.382 nan 8.250 nan 0.000 0.451 184 I N -0.429 120.152 120.570 0.019 0.000 3.578 184 I HA 0.064 4.233 4.170 -0.003 0.000 0.295 184 I C 0.288 176.324 176.117 -0.135 0.000 1.280 184 I CA 0.301 61.568 61.300 -0.055 0.000 1.347 184 I CB 0.404 38.353 38.000 -0.085 0.000 1.051 184 I HN 0.217 nan 8.210 nan 0.000 0.460 185 G N -0.637 108.088 108.800 -0.126 0.000 2.334 185 G HA2 -0.024 3.934 3.960 -0.003 0.000 0.566 185 G HA3 -0.024 3.934 3.960 -0.003 0.000 0.566 185 G C -1.195 173.624 174.900 -0.134 0.000 1.413 185 G CA -0.946 44.053 45.100 -0.168 0.000 0.993 185 G HN 0.059 nan 8.290 nan 0.000 0.642 186 H N 0.737 119.839 119.070 0.053 0.000 2.562 186 H HA 0.285 4.839 4.556 -0.003 0.000 0.352 186 H C 1.422 176.791 175.328 0.069 0.000 1.125 186 H CA 0.248 56.330 56.048 0.057 0.000 1.379 186 H CB 1.647 31.431 29.762 0.037 0.000 1.464 186 H HN 0.579 nan 8.280 nan 0.000 0.563 187 K N 1.414 121.906 120.400 0.153 0.000 2.360 187 K HA -0.072 4.247 4.320 -0.003 0.000 0.201 187 K C 1.413 178.181 176.600 0.280 0.000 1.046 187 K CA 1.153 57.505 56.287 0.108 0.000 0.940 187 K CB 0.188 32.648 32.500 -0.067 0.000 0.748 187 K HN 0.348 nan 8.250 nan 0.000 0.465 188 V N -1.298 118.746 119.914 0.218 0.000 3.444 188 V HA 0.150 4.268 4.120 -0.003 0.000 0.308 188 V C -0.181 176.034 176.094 0.201 0.000 1.371 188 V CA -0.268 62.156 62.300 0.208 0.000 1.141 188 V CB -0.526 31.370 31.823 0.121 0.000 1.037 188 V HN 0.046 nan 8.190 nan 0.000 0.433 189 E N 1.071 121.400 120.200 0.216 0.000 2.145 189 E HA 0.356 4.705 4.350 -0.003 0.000 0.270 189 E C 0.935 177.656 176.600 0.202 0.000 0.906 189 E CA 0.347 56.843 56.400 0.161 0.000 0.761 189 E CB 1.933 31.701 29.700 0.113 0.000 1.116 189 E HN 0.447 nan 8.360 nan 0.000 0.408 190 S N 2.420 118.235 115.700 0.192 0.000 2.400 190 S HA -0.262 4.207 4.470 -0.003 0.000 0.232 190 S C 1.778 176.458 174.600 0.134 0.000 1.025 190 S CA 1.214 59.549 58.200 0.225 0.000 0.993 190 S CB -0.027 63.243 63.200 0.116 0.000 0.808 190 S HN 0.499 nan 8.310 nan 0.000 0.478 191 E N 1.915 122.142 120.200 0.045 0.000 2.160 191 E HA -0.072 4.276 4.350 -0.003 0.000 0.195 191 E C 2.013 178.547 176.600 -0.110 0.000 0.991 191 E CA 1.428 57.815 56.400 -0.023 0.000 0.810 191 E CB -0.704 28.984 29.700 -0.020 0.000 0.742 191 E HN 0.615 nan 8.360 nan 0.000 0.466 192 S N -0.645 114.954 115.700 -0.169 0.000 2.368 192 S HA -0.160 4.308 4.470 -0.003 0.000 0.225 192 S C 1.622 175.850 174.600 -0.620 0.000 1.030 192 S CA 1.349 59.312 58.200 -0.395 0.000 0.999 192 S CB -0.478 62.465 63.200 -0.428 0.000 0.844 192 S HN 0.425 nan 8.310 nan 0.000 0.459 193 Y N 1.493 121.633 120.300 -0.266 0.000 2.314 193 Y HA 0.055 4.603 4.550 -0.003 0.000 0.293 193 Y C 2.532 178.251 175.900 -0.302 0.000 1.129 193 Y CA 0.568 58.459 58.100 -0.349 0.000 1.201 193 Y CB -0.207 38.097 38.460 -0.259 0.000 0.999 193 Y HN 0.098 nan 8.280 nan 0.000 0.541 194 R N 0.345 120.781 120.500 -0.106 0.000 2.092 194 R HA -0.115 4.224 4.340 -0.003 0.000 0.231 194 R C 2.000 178.191 176.300 -0.181 0.000 1.119 194 R CA 1.284 57.315 56.100 -0.115 0.000 0.970 194 R CB -0.185 30.072 30.300 -0.072 0.000 0.864 194 R HN 0.310 nan 8.270 nan 0.000 0.440 195 K N 0.430 120.689 120.400 -0.236 0.000 2.155 195 K HA -0.027 4.292 4.320 -0.003 0.000 0.203 195 K C 2.040 178.412 176.600 -0.381 0.000 1.052 195 K CA 0.907 57.042 56.287 -0.253 0.000 0.948 195 K CB 0.004 32.364 32.500 -0.233 0.000 0.728 195 K HN 0.145 nan 8.250 nan 0.000 0.448 196 I N 1.087 121.295 120.570 -0.603 0.000 2.226 196 I HA -0.282 3.886 4.170 -0.003 0.000 0.245 196 I C 2.473 178.239 176.117 -0.586 0.000 1.100 196 I CA 1.056 61.783 61.300 -0.954 0.000 1.374 196 I CB -0.319 36.940 38.000 -1.234 0.000 1.057 196 I HN 0.133 nan 8.210 nan 0.000 0.413 197 A N 0.471 123.066 122.820 -0.375 0.000 1.908 197 A HA -0.256 4.063 4.320 -0.003 0.000 0.218 197 A C 1.909 179.380 177.584 -0.189 0.000 1.181 197 A CA 2.191 54.081 52.037 -0.244 0.000 0.627 197 A CB -0.603 18.300 19.000 -0.162 0.000 0.818 197 A HN 0.354 nan 8.150 nan 0.000 0.445 198 D N -0.766 119.531 120.400 -0.171 0.000 2.117 198 D HA -0.091 4.547 4.640 -0.003 0.000 0.198 198 D C 2.242 178.492 176.300 -0.084 0.000 0.982 198 D CA 1.516 55.450 54.000 -0.110 0.000 0.828 198 D CB -0.392 40.352 40.800 -0.095 0.000 0.967 198 D HN 0.403 nan 8.370 nan 0.000 0.464 199 S N -0.298 115.346 115.700 -0.095 0.000 2.368 199 S HA -0.060 4.408 4.470 -0.003 0.000 0.224 199 S C 2.057 176.671 174.600 0.023 0.000 1.029 199 S CA 0.513 58.728 58.200 0.024 0.000 0.988 199 S CB -0.200 63.124 63.200 0.208 0.000 0.838 199 S HN 0.162 nan 8.310 nan 0.000 0.462 200 I N 0.655 121.169 120.570 -0.093 0.000 2.315 200 I HA 0.044 4.213 4.170 -0.003 0.000 0.248 200 I C 1.639 177.709 176.117 -0.077 0.000 1.117 200 I CA 0.912 62.093 61.300 -0.198 0.000 1.404 200 I CB -0.382 37.346 38.000 -0.454 0.000 1.071 200 I HN 0.573 nan 8.210 nan 0.000 0.419 201 G N 1.101 109.857 108.800 -0.074 0.000 2.215 201 G HA2 -0.189 3.769 3.960 -0.003 0.000 0.198 201 G HA3 -0.189 3.769 3.960 -0.003 0.000 0.198 201 G C -0.028 174.848 174.900 -0.040 0.000 1.047 201 G CA -0.147 44.930 45.100 -0.039 0.000 0.747 201 G HN 0.526 nan 8.290 nan 0.000 0.495 202 C N -2.072 117.189 119.300 -0.065 0.000 3.308 202 C HA 0.967 5.425 4.460 -0.003 0.000 0.360 202 C C 0.786 175.741 174.990 -0.059 0.000 1.695 202 C CA -0.250 58.738 59.018 -0.051 0.000 1.366 202 C CB 1.463 29.173 27.740 -0.050 0.000 2.121 202 C HN 0.703 nan 8.230 nan 0.000 0.442 203 S N 0.658 116.331 115.700 -0.045 0.000 2.654 203 S HA 0.485 4.953 4.470 -0.003 0.000 0.283 203 S C 1.418 175.984 174.600 -0.056 0.000 1.180 203 S CA 0.307 58.479 58.200 -0.047 0.000 1.021 203 S CB 1.668 64.850 63.200 -0.029 0.000 1.018 203 S HN 1.034 nan 8.310 nan 0.000 0.532 204 T N 0.379 114.894 114.554 -0.066 0.000 2.788 204 T HA -0.163 4.185 4.350 -0.003 0.000 0.268 204 T C 1.265 175.919 174.700 -0.076 0.000 1.044 204 T CA 1.410 63.464 62.100 -0.078 0.000 1.139 204 T CB -0.562 68.257 68.868 -0.081 0.000 0.867 204 T HN 0.707 nan 8.240 nan 0.000 0.454 205 N N 1.705 120.363 118.700 -0.069 0.000 2.571 205 N HA -0.053 4.686 4.740 -0.003 0.000 0.189 205 N C 0.841 176.412 175.510 0.102 0.000 1.154 205 N CA 0.393 53.409 53.050 -0.058 0.000 0.907 205 N CB -0.513 37.956 38.487 -0.031 0.000 0.977 205 N HN 0.388 nan 8.380 nan 0.000 0.449 206 N N 0.498 119.228 118.700 0.050 0.000 2.336 206 N HA 0.198 4.936 4.740 -0.003 0.000 0.189 206 N C -0.011 175.535 175.510 0.061 0.000 1.113 206 N CA 0.090 53.172 53.050 0.053 0.000 0.858 206 N CB 0.933 39.427 38.487 0.012 0.000 0.970 206 N HN 0.349 nan 8.380 nan 0.000 0.471 207 I N 1.250 121.868 120.570 0.080 0.000 2.377 207 I HA 0.232 4.400 4.170 -0.003 0.000 0.293 207 I C -0.680 175.521 176.117 0.140 0.000 0.987 207 I CA -0.984 60.360 61.300 0.072 0.000 1.185 207 I CB 1.988 39.998 38.000 0.016 0.000 1.341 207 I HN -0.202 nan 8.210 nan 0.000 0.455 208 L N 7.545 128.822 121.223 0.090 0.000 2.319 208 L HA 0.506 4.845 4.340 -0.003 0.000 0.281 208 L C -1.293 175.659 176.870 0.136 0.000 1.005 208 L CA -0.195 54.694 54.840 0.082 0.000 0.828 208 L CB 1.049 43.061 42.059 -0.078 0.000 1.227 208 L HN 0.366 nan 8.230 nan 0.000 0.415 209 F N 6.338 126.286 119.950 -0.004 0.000 2.405 209 F HA 0.568 5.093 4.527 -0.003 0.000 0.355 209 F C -1.136 174.667 175.800 0.005 0.000 1.121 209 F CA -1.244 56.773 58.000 0.028 0.000 1.112 209 F CB 0.826 39.837 39.000 0.018 0.000 1.126 209 F HN 0.340 nan 8.300 nan 0.000 0.481 210 L N 6.399 127.495 121.223 -0.211 0.000 2.272 210 L HA 0.546 4.884 4.340 -0.003 0.000 0.289 210 L C 0.076 176.617 176.870 -0.548 0.000 1.032 210 L CA -0.420 54.213 54.840 -0.344 0.000 0.810 210 L CB 1.489 43.423 42.059 -0.208 0.000 1.205 210 L HN 0.675 nan 8.230 nan 0.000 0.422 211 T N -0.404 113.794 114.554 -0.594 0.000 2.843 211 T HA 0.210 4.559 4.350 -0.003 0.000 0.302 211 T C -0.038 174.516 174.700 -0.244 0.000 1.232 211 T CA -0.525 61.295 62.100 -0.467 0.000 1.009 211 T CB 1.727 70.134 68.868 -0.768 0.000 1.254 211 T HN 0.753 nan 8.240 nan 0.000 0.504 212 D N 1.135 121.463 120.400 -0.120 0.000 2.355 212 D HA 0.079 4.717 4.640 -0.003 0.000 0.206 212 D C 0.543 176.788 176.300 -0.092 0.000 1.010 212 D CA 0.287 54.239 54.000 -0.081 0.000 0.875 212 D CB 0.100 40.892 40.800 -0.015 0.000 0.966 212 D HN 0.277 nan 8.370 nan 0.000 0.512 213 V N 2.613 122.478 119.914 -0.082 0.000 2.406 213 V HA 0.096 4.215 4.120 -0.003 0.000 0.272 213 V C 1.856 177.890 176.094 -0.100 0.000 1.043 213 V CA 0.118 62.383 62.300 -0.058 0.000 0.915 213 V CB 1.105 32.926 31.823 -0.004 0.000 0.988 213 V HN 0.264 nan 8.190 nan 0.000 0.466 214 T N 2.481 116.962 114.554 -0.121 0.000 2.833 214 T HA -0.194 4.154 4.350 -0.003 0.000 0.269 214 T C 1.720 176.389 174.700 -0.052 0.000 1.054 214 T CA 1.132 63.125 62.100 -0.179 0.000 1.135 214 T CB -0.208 68.600 68.868 -0.099 0.000 0.869 214 T HN 0.574 nan 8.240 nan 0.000 0.466 215 R N 1.033 121.536 120.500 0.006 0.000 2.148 215 R HA 0.018 4.356 4.340 -0.003 0.000 0.227 215 R C 2.628 178.986 176.300 0.098 0.000 1.103 215 R CA 1.435 57.566 56.100 0.052 0.000 0.983 215 R CB -0.143 30.187 30.300 0.049 0.000 0.874 215 R HN 0.631 nan 8.270 nan 0.000 0.451 216 E N 0.158 120.428 120.200 0.116 0.000 2.076 216 E HA -0.063 4.285 4.350 -0.003 0.000 0.190 216 E C 2.036 178.774 176.600 0.229 0.000 0.979 216 E CA 0.814 57.373 56.400 0.264 0.000 0.807 216 E CB 0.004 29.914 29.700 0.350 0.000 0.761 216 E HN 0.312 nan 8.360 nan 0.000 0.454 217 A N 1.665 124.519 122.820 0.056 0.000 1.902 217 A HA -0.209 4.109 4.320 -0.003 0.000 0.217 217 A C 2.365 179.996 177.584 0.079 0.000 1.181 217 A CA 2.035 54.062 52.037 -0.017 0.000 0.623 217 A CB -0.665 18.131 19.000 -0.339 0.000 0.818 217 A HN 0.324 nan 8.150 nan 0.000 0.443 218 S N 0.045 115.811 115.700 0.110 0.000 2.402 218 S HA 0.087 4.556 4.470 -0.003 0.000 0.229 218 S C 2.064 176.710 174.600 0.077 0.000 1.021 218 S CA 1.261 59.550 58.200 0.149 0.000 0.974 218 S CB -0.589 62.695 63.200 0.139 0.000 0.800 218 S HN 0.869 nan 8.310 nan 0.000 0.484 219 A N 2.064 124.928 122.820 0.074 0.000 1.898 219 A HA 0.357 4.676 4.320 -0.003 0.000 0.216 219 A C 2.542 180.088 177.584 -0.063 0.000 1.181 219 A CA 1.633 53.724 52.037 0.089 0.000 0.620 219 A CB -1.445 17.703 19.000 0.247 0.000 0.819 219 A HN 0.861 nan 8.150 nan 0.000 0.442 220 A N -0.275 122.313 122.820 -0.387 0.000 1.898 220 A HA -0.146 4.173 4.320 -0.003 0.000 0.216 220 A C 1.936 179.378 177.584 -0.235 0.000 1.181 220 A CA 1.525 53.110 52.037 -0.754 0.000 0.620 220 A CB -0.502 17.984 19.000 -0.857 0.000 0.819 220 A HN 0.604 nan 8.150 nan 0.000 0.442 221 E N -0.225 119.935 120.200 -0.067 0.000 2.110 221 E HA -0.212 4.136 4.350 -0.003 0.000 0.193 221 E C 1.859 178.451 176.600 -0.013 0.000 0.988 221 E CA 1.342 57.744 56.400 0.003 0.000 0.804 221 E CB -0.197 29.574 29.700 0.120 0.000 0.745 221 E HN 0.735 nan 8.360 nan 0.000 0.458 222 E N 0.141 120.342 120.200 0.000 0.000 2.265 222 E HA -0.127 4.222 4.350 -0.003 0.000 0.196 222 E C 1.430 178.027 176.600 -0.005 0.000 0.996 222 E CA 0.727 57.131 56.400 0.007 0.000 0.832 222 E CB 0.050 29.766 29.700 0.026 0.000 0.756 222 E HN 0.152 nan 8.360 nan 0.000 0.491 223 A N 0.933 123.742 122.820 -0.019 0.000 2.307 223 A HA 0.035 4.353 4.320 -0.003 0.000 0.218 223 A C 0.296 177.847 177.584 -0.055 0.000 1.228 223 A CA 0.292 52.321 52.037 -0.014 0.000 0.857 223 A CB 0.177 19.202 19.000 0.042 0.000 0.897 223 A HN 0.193 nan 8.150 nan 0.000 0.495 224 D N -1.411 118.942 120.400 -0.079 0.000 2.835 224 D HA -0.129 4.510 4.640 -0.003 0.000 0.230 224 D C -0.595 175.586 176.300 -0.197 0.000 1.130 224 D CA 0.890 54.814 54.000 -0.126 0.000 0.738 224 D CB -1.717 39.023 40.800 -0.099 0.000 1.090 224 D HN 0.195 nan 8.370 nan 0.000 0.433 225 V N 1.666 121.471 119.914 -0.182 0.000 2.547 225 V HA 0.376 4.494 4.120 -0.003 0.000 0.299 225 V C 0.721 176.708 176.094 -0.178 0.000 1.040 225 V CA -0.790 61.404 62.300 -0.177 0.000 0.913 225 V CB 1.834 33.577 31.823 -0.134 0.000 0.992 225 V HN 0.207 nan 8.190 nan 0.000 0.449 226 H N 2.390 121.461 119.070 0.002 0.000 2.652 226 H HA 0.559 5.113 4.556 -0.002 0.000 0.349 226 H C -0.547 174.803 175.328 0.037 0.000 1.099 226 H CA -0.032 56.020 56.048 0.007 0.000 1.417 226 H CB 1.772 31.523 29.762 -0.019 0.000 1.457 226 H HN 0.345 nan 8.280 nan 0.000 0.568 227 V N 1.011 121.019 119.914 0.157 0.000 2.962 227 V HA 0.669 4.787 4.120 -0.003 0.000 0.313 227 V C -0.347 175.773 176.094 0.043 0.000 1.099 227 V CA -0.913 61.443 62.300 0.093 0.000 0.971 227 V CB 2.069 33.956 31.823 0.107 0.000 1.028 227 V HN 0.966 nan 8.190 nan 0.000 0.430 228 A N 2.350 125.136 122.820 -0.057 0.000 2.449 228 A HA 0.867 5.185 4.320 -0.003 0.000 0.302 228 A C -1.312 176.187 177.584 -0.142 0.000 1.048 228 A CA -0.552 51.448 52.037 -0.061 0.000 0.708 228 A CB 1.978 20.928 19.000 -0.083 0.000 1.274 228 A HN 0.662 nan 8.150 nan 0.000 0.410 229 V N 2.384 122.230 119.914 -0.113 0.000 2.394 229 V HA 0.377 4.496 4.120 -0.003 0.000 0.282 229 V C -0.073 175.971 176.094 -0.083 0.000 1.031 229 V CA -0.437 61.762 62.300 -0.167 0.000 0.881 229 V CB 1.461 33.157 31.823 -0.211 0.000 0.982 229 V HN 0.648 nan 8.190 nan 0.000 0.451 230 V N 6.089 125.960 119.914 -0.072 0.000 2.465 230 V HA 0.366 4.484 4.120 -0.003 0.000 0.279 230 V C 0.002 176.081 176.094 -0.026 0.000 1.045 230 V CA -0.438 61.860 62.300 -0.003 0.000 0.938 230 V CB 1.683 33.560 31.823 0.091 0.000 0.986 230 V HN 0.592 nan 8.190 nan 0.000 0.467 231 V N 6.818 126.712 119.914 -0.034 0.000 2.357 231 V HA 0.624 4.743 4.120 -0.003 0.000 0.284 231 V C 0.074 176.099 176.094 -0.115 0.000 1.018 231 V CA -0.640 61.628 62.300 -0.053 0.000 0.841 231 V CB 1.342 33.146 31.823 -0.031 0.000 0.991 231 V HN 0.794 nan 8.190 nan 0.000 0.437 232 R N 4.665 125.088 120.500 -0.128 0.000 2.867 232 R HA 0.566 4.905 4.340 -0.003 0.000 0.268 232 R C -2.893 173.359 176.300 -0.080 0.000 1.014 232 R CA -2.390 53.569 56.100 -0.236 0.000 0.946 232 R CB 1.776 31.855 30.300 -0.368 0.000 1.208 232 R HN 0.339 nan 8.270 nan 0.000 0.477 233 P HA 0.048 nan 4.420 nan 0.000 0.267 233 P C 0.506 177.857 177.300 0.085 0.000 1.209 233 P CA 0.689 63.815 63.100 0.043 0.000 0.763 233 P CB 0.391 32.142 31.700 0.085 0.000 0.816 234 G N 2.410 111.243 108.800 0.055 0.000 2.176 234 G HA2 -0.201 3.758 3.960 -0.003 0.000 0.232 234 G HA3 -0.201 3.758 3.960 -0.003 0.000 0.232 234 G C 0.252 175.180 174.900 0.046 0.000 0.986 234 G CA -0.450 44.684 45.100 0.057 0.000 0.643 234 G HN 0.538 nan 8.290 nan 0.000 0.522 235 N N 1.063 119.785 118.700 0.037 0.000 2.444 235 N HA 0.584 5.322 4.740 -0.003 0.000 0.255 235 N C 0.734 176.253 175.510 0.016 0.000 1.255 235 N CA 0.561 53.627 53.050 0.026 0.000 0.933 235 N CB 0.777 39.272 38.487 0.012 0.000 1.143 235 N HN 0.810 nan 8.380 nan 0.000 0.453 236 A N 0.154 122.981 122.820 0.011 0.000 2.498 236 A HA 0.455 4.773 4.320 -0.003 0.000 0.239 236 A C 0.978 178.566 177.584 0.006 0.000 1.068 236 A CA 0.061 52.102 52.037 0.008 0.000 0.766 236 A CB -0.420 18.583 19.000 0.004 0.000 1.003 236 A HN 0.600 nan 8.150 nan 0.000 0.497 237 G N 0.379 109.184 108.800 0.009 0.000 2.569 237 G HA2 0.470 4.428 3.960 -0.003 0.000 0.249 237 G HA3 0.470 4.428 3.960 -0.003 0.000 0.249 237 G C -0.159 174.750 174.900 0.015 0.000 1.216 237 G CA -0.624 44.483 45.100 0.012 0.000 0.845 237 G HN 0.731 nan 8.290 nan 0.000 0.568 238 L N 0.809 122.045 121.223 0.022 0.000 2.343 238 L HA 0.394 4.732 4.340 -0.003 0.000 0.275 238 L C 1.284 178.181 176.870 0.045 0.000 1.056 238 L CA -0.960 53.904 54.840 0.039 0.000 0.804 238 L CB 1.633 43.724 42.059 0.053 0.000 1.203 238 L HN 0.714 nan 8.230 nan 0.000 0.440 239 T N -3.062 111.525 114.554 0.055 0.000 2.813 239 T HA 0.065 4.414 4.350 -0.003 0.000 0.297 239 T C 0.693 175.426 174.700 0.053 0.000 1.036 239 T CA -0.675 61.452 62.100 0.046 0.000 1.044 239 T CB 1.021 69.915 68.868 0.043 0.000 0.993 239 T HN 0.512 nan 8.240 nan 0.000 0.535 240 D N 0.646 121.070 120.400 0.039 0.000 2.104 240 D HA -0.098 4.541 4.640 -0.003 0.000 0.194 240 D C 1.707 178.037 176.300 0.049 0.000 0.994 240 D CA 1.303 55.327 54.000 0.039 0.000 0.830 240 D CB -0.313 40.503 40.800 0.026 0.000 0.959 240 D HN 0.623 nan 8.370 nan 0.000 0.452 241 D N 0.588 121.013 120.400 0.043 0.000 2.178 241 D HA -0.108 4.531 4.640 -0.003 0.000 0.201 241 D C 1.925 178.272 176.300 0.079 0.000 0.980 241 D CA 0.664 54.690 54.000 0.042 0.000 0.842 241 D CB -0.158 40.648 40.800 0.010 0.000 0.948 241 D HN 0.423 nan 8.370 nan 0.000 0.472 242 E N 0.600 120.870 120.200 0.116 0.000 2.072 242 E HA -0.112 4.236 4.350 -0.003 0.000 0.191 242 E C 1.969 178.730 176.600 0.268 0.000 0.985 242 E CA 0.702 57.251 56.400 0.248 0.000 0.801 242 E CB 0.043 29.911 29.700 0.279 0.000 0.750 242 E HN 0.231 nan 8.360 nan 0.000 0.452 243 K N 0.147 120.643 120.400 0.159 0.000 2.147 243 K HA -0.085 4.233 4.320 -0.003 0.000 0.205 243 K C 2.131 178.790 176.600 0.099 0.000 1.049 243 K CA 1.428 57.788 56.287 0.122 0.000 0.936 243 K CB -0.019 32.525 32.500 0.073 0.000 0.722 243 K HN 0.037 nan 8.250 nan 0.000 0.446 244 T N -0.136 114.470 114.554 0.087 0.000 2.851 244 T HA -0.115 4.234 4.350 -0.003 0.000 0.262 244 T C 1.470 176.192 174.700 0.037 0.000 1.043 244 T CA 0.847 62.978 62.100 0.053 0.000 1.140 244 T CB -0.265 68.631 68.868 0.046 0.000 0.872 244 T HN 0.257 nan 8.240 nan 0.000 0.446 245 Y N 0.733 120.977 120.300 -0.093 0.000 2.184 245 Y HA 0.109 4.658 4.550 -0.003 0.000 0.290 245 Y C 0.305 176.054 175.900 -0.252 0.000 1.129 245 Y CA 0.387 58.352 58.100 -0.226 0.000 1.144 245 Y CB -0.137 38.079 38.460 -0.407 0.000 0.995 245 Y HN 0.149 nan 8.280 nan 0.000 0.513 246 Y N 0.422 120.780 120.300 0.097 0.000 2.301 246 Y HA 0.250 4.799 4.550 -0.002 0.000 0.328 246 Y C 0.727 176.596 175.900 -0.052 0.000 1.242 246 Y CA -0.663 57.439 58.100 0.004 0.000 1.323 246 Y CB 0.763 39.282 38.460 0.099 0.000 1.266 246 Y HN -0.240 nan 8.280 nan 0.000 0.527 247 S N 3.772 119.539 115.700 0.113 0.000 2.474 247 S HA 0.372 4.840 4.470 -0.003 0.000 0.276 247 S C -0.479 174.155 174.600 0.057 0.000 1.227 247 S CA -0.671 57.553 58.200 0.039 0.000 1.050 247 S CB -0.195 63.007 63.200 0.003 0.000 0.939 247 S HN 0.361 nan 8.310 nan 0.000 0.490 248 L N 4.942 126.191 121.223 0.043 0.000 2.325 248 L HA 0.665 5.004 4.340 -0.003 0.000 0.278 248 L C -0.194 176.688 176.870 0.020 0.000 1.023 248 L CA -0.947 53.912 54.840 0.031 0.000 0.811 248 L CB 1.047 43.128 42.059 0.037 0.000 1.249 248 L HN 0.509 nan 8.230 nan 0.000 0.431 249 I N -0.526 120.056 120.570 0.019 0.000 2.582 249 I HA 0.367 4.536 4.170 -0.003 0.000 0.292 249 I C 0.379 176.520 176.117 0.040 0.000 1.066 249 I CA -0.543 60.780 61.300 0.039 0.000 1.053 249 I CB 1.534 39.569 38.000 0.059 0.000 1.241 249 I HN 0.649 nan 8.210 nan 0.000 0.421 250 T N 0.369 114.943 114.554 0.033 0.000 3.054 250 T HA 0.282 4.630 4.350 -0.003 0.000 0.255 250 T C 0.594 175.291 174.700 -0.005 0.000 1.035 250 T CA 0.013 62.108 62.100 -0.008 0.000 0.941 250 T CB -0.221 68.634 68.868 -0.021 0.000 1.026 250 T HN 0.786 nan 8.240 nan 0.000 0.533 251 S N -0.730 115.025 115.700 0.093 0.000 2.535 251 S HA 0.520 4.988 4.470 -0.003 0.000 0.272 251 S C -0.596 174.219 174.600 0.359 0.000 1.149 251 S CA -0.673 57.616 58.200 0.150 0.000 0.888 251 S CB 0.479 63.729 63.200 0.084 0.000 1.110 251 S HN -0.031 nan 8.310 nan 0.000 0.463 252 F N 2.648 122.652 119.950 0.090 0.000 2.365 252 F HA -0.002 4.523 4.527 -0.002 0.000 0.300 252 F C 2.811 178.747 175.800 0.228 0.000 1.090 252 F CA 1.377 59.504 58.000 0.212 0.000 1.408 252 F CB -0.994 38.075 39.000 0.115 0.000 1.060 252 F HN 0.735 nan 8.300 nan 0.000 0.534 253 S N -0.328 115.550 115.700 0.297 0.000 2.442 253 S HA -0.200 4.269 4.470 -0.003 0.000 0.236 253 S C 1.556 176.284 174.600 0.214 0.000 1.007 253 S CA 1.164 59.488 58.200 0.207 0.000 0.965 253 S CB -0.650 62.623 63.200 0.122 0.000 0.773 253 S HN 0.502 nan 8.310 nan 0.000 0.504 254 E N 0.334 120.655 120.200 0.202 0.000 2.478 254 E HA 0.169 4.518 4.350 -0.003 0.000 0.198 254 E C 0.004 176.700 176.600 0.160 0.000 1.046 254 E CA -0.115 56.378 56.400 0.154 0.000 0.870 254 E CB -0.066 29.701 29.700 0.111 0.000 0.818 254 E HN 0.446 nan 8.360 nan 0.000 0.527 255 L N 0.988 122.337 121.223 0.211 0.000 2.290 255 L HA 0.201 4.539 4.340 -0.003 0.000 0.284 255 L C -0.990 175.988 176.870 0.179 0.000 1.078 255 L CA -0.570 54.346 54.840 0.127 0.000 0.815 255 L CB 0.310 42.383 42.059 0.024 0.000 1.162 255 L HN -0.086 nan 8.230 nan 0.000 0.435 256 Y N 5.540 125.844 120.300 0.007 0.000 2.331 256 Y HA 0.606 5.154 4.550 -0.003 0.000 0.338 256 Y C -0.945 174.930 175.900 -0.041 0.000 0.992 256 Y CA -0.751 57.358 58.100 0.014 0.000 1.121 256 Y CB 0.957 39.420 38.460 0.005 0.000 1.184 256 Y HN 0.631 nan 8.280 nan 0.000 0.469 257 L N 0.000 120.742 121.223 -0.802 0.000 2.949 257 L HA 0.000 4.338 4.340 -0.003 0.000 0.249 257 L CA 0.000 54.457 54.840 -0.638 0.000 0.813 257 L CB 0.000 41.843 42.059 -0.360 0.000 0.961 257 L HN 0.000 nan 8.230 nan 0.000 0.502