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 2f5s_1_A DATA FIRST_RESID 2 DATA SEQUENCE PQLPEVETIR RTLLPLIVGK TIEDVRIFWP NIIRHPRDSE AFAARMIGQT DATA SEQUENCE VRGLERRGKF LKFLLDRDAL ISHLRMEGRY AVASALEPLE PHTHVVFCFT DATA SEQUENCE DGSELRYRDV RKFGTMHVYA KEEADRRPPL AELGPEPLSP AFSPAVLAER DATA SEQUENCE AVKTKRSVKA LLLDCTVVAG FGNIYVDESL FRAGILPGRP AASLSSKEIE DATA SEQUENCE RLHEEMVATI GEAVMKGGST VRTYVNTQGE AGTFQHHLYV YGRQGNPCKR DATA SEQUENCE CGTPIEKTVV AGRGTHYCPR CQR 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.205 177.300 -0.158 0.000 1.155 2 P CA 0.000 62.977 63.100 -0.204 0.000 0.800 2 P CB 0.000 31.621 31.700 -0.132 0.000 0.726 3 Q N -0.029 119.661 119.800 -0.184 0.000 2.823 3 Q HA 0.522 4.861 4.340 -0.002 0.000 0.230 3 Q C 1.038 176.919 176.000 -0.199 0.000 1.026 3 Q CA -1.025 54.697 55.803 -0.136 0.000 0.940 3 Q CB 1.152 29.864 28.738 -0.042 0.000 1.382 3 Q HN 0.450 nan 8.270 nan 0.000 0.502 4 L N 0.969 122.050 121.223 -0.236 0.000 2.010 4 L HA -0.221 4.118 4.340 -0.002 0.000 0.219 4 L C -0.953 175.753 176.870 -0.272 0.000 1.077 4 L CA 2.071 56.758 54.840 -0.255 0.000 0.773 4 L CB -0.753 41.117 42.059 -0.315 0.000 0.892 4 L HN 0.530 nan 8.230 nan 0.000 0.436 5 P HA -0.142 nan 4.420 nan 0.000 0.215 5 P C 1.075 178.246 177.300 -0.215 0.000 1.153 5 P CA 1.384 64.279 63.100 -0.342 0.000 0.853 5 P CB 0.060 31.441 31.700 -0.531 0.000 0.788 6 E N -0.628 119.398 120.200 -0.291 0.000 2.028 6 E HA -0.111 4.238 4.350 -0.002 0.000 0.191 6 E C 2.071 178.645 176.600 -0.044 0.000 0.988 6 E CA 0.967 57.140 56.400 -0.379 0.000 0.799 6 E CB -1.526 27.600 29.700 -0.956 0.000 0.755 6 E HN -0.022 nan 8.360 nan 0.000 0.447 7 V N 1.184 121.044 119.914 -0.089 0.000 2.392 7 V HA -0.249 3.870 4.120 -0.002 0.000 0.249 7 V C 2.297 178.384 176.094 -0.011 0.000 1.059 7 V CA 1.980 64.268 62.300 -0.020 0.000 1.051 7 V CB -0.512 31.264 31.823 -0.079 0.000 0.658 7 V HN 0.213 nan 8.190 nan 0.000 0.455 8 E N 0.603 120.771 120.200 -0.052 0.000 2.153 8 E HA -0.171 4.178 4.350 -0.002 0.000 0.194 8 E C 2.137 178.730 176.600 -0.012 0.000 0.988 8 E CA 1.968 58.338 56.400 -0.049 0.000 0.811 8 E CB -0.435 29.214 29.700 -0.085 0.000 0.746 8 E HN 0.617 nan 8.360 nan 0.000 0.466 9 T N 0.399 114.972 114.554 0.031 0.000 2.812 9 T HA 0.007 4.356 4.350 -0.002 0.000 0.264 9 T C 1.928 176.673 174.700 0.075 0.000 1.042 9 T CA 1.127 63.267 62.100 0.067 0.000 1.140 9 T CB -0.208 68.745 68.868 0.140 0.000 0.870 9 T HN 0.138 nan 8.240 nan 0.000 0.445 10 I N 1.010 121.651 120.570 0.119 0.000 2.208 10 I HA -0.208 3.961 4.170 -0.002 0.000 0.245 10 I C 2.848 178.997 176.117 0.053 0.000 1.097 10 I CA 1.298 62.671 61.300 0.121 0.000 1.363 10 I CB -0.344 37.772 38.000 0.194 0.000 1.051 10 I HN 0.161 nan 8.210 nan 0.000 0.413 11 R N 1.265 121.769 120.500 0.007 0.000 2.070 11 R HA -0.236 4.103 4.340 -0.002 0.000 0.233 11 R C 2.718 178.986 176.300 -0.053 0.000 1.137 11 R CA 2.227 58.289 56.100 -0.063 0.000 0.945 11 R CB -0.356 29.894 30.300 -0.083 0.000 0.845 11 R HN 0.247 nan 8.270 nan 0.000 0.430 12 R N 0.307 120.790 120.500 -0.029 0.000 2.105 12 R HA -0.113 4.226 4.340 -0.002 0.000 0.239 12 R C 2.280 178.572 176.300 -0.013 0.000 1.135 12 R CA 2.213 58.298 56.100 -0.024 0.000 0.967 12 R CB -1.952 28.339 30.300 -0.015 0.000 0.861 12 R HN 0.758 nan 8.270 nan 0.000 0.442 13 T N -2.458 112.098 114.554 0.003 0.000 3.067 13 T HA 0.112 4.461 4.350 -0.002 0.000 0.257 13 T C 1.833 176.543 174.700 0.018 0.000 1.105 13 T CA 0.962 63.070 62.100 0.013 0.000 1.104 13 T CB 0.163 69.046 68.868 0.024 0.000 0.925 13 T HN 0.205 nan 8.240 nan 0.000 0.498 14 L N 0.427 121.658 121.223 0.013 0.000 2.168 14 L HA 0.435 4.774 4.340 -0.002 0.000 0.203 14 L C 2.206 179.070 176.870 -0.009 0.000 1.078 14 L CA 0.899 55.752 54.840 0.022 0.000 0.780 14 L CB -0.820 41.253 42.059 0.023 0.000 0.939 14 L HN 0.240 nan 8.230 nan 0.000 0.451 15 L N 0.833 122.026 121.223 -0.050 0.000 1.991 15 L HA -0.217 4.122 4.340 -0.002 0.000 0.221 15 L C -0.325 176.517 176.870 -0.047 0.000 1.079 15 L CA 2.402 57.204 54.840 -0.064 0.000 0.778 15 L CB -1.529 40.486 42.059 -0.074 0.000 0.893 15 L HN 0.270 nan 8.230 nan 0.000 0.437 16 P HA -0.176 nan 4.420 nan 0.000 0.221 16 P C 1.560 178.839 177.300 -0.036 0.000 1.145 16 P CA 1.182 64.262 63.100 -0.034 0.000 0.795 16 P CB -0.020 31.667 31.700 -0.022 0.000 0.775 17 L N -0.563 120.648 121.223 -0.020 0.000 2.492 17 L HA 0.059 4.398 4.340 -0.002 0.000 0.223 17 L C 2.279 179.118 176.870 -0.052 0.000 1.132 17 L CA 1.188 56.022 54.840 -0.010 0.000 0.850 17 L CB -0.958 41.123 42.059 0.037 0.000 0.966 17 L HN 0.107 nan 8.230 nan 0.000 0.454 18 I N -6.675 113.843 120.570 -0.087 0.000 4.624 18 I HA 0.216 4.385 4.170 -0.002 0.000 0.327 18 I C 0.772 176.743 176.117 -0.242 0.000 1.295 18 I CA -0.223 60.949 61.300 -0.214 0.000 1.267 18 I CB 0.497 38.473 38.000 -0.041 0.000 1.249 18 I HN -0.236 nan 8.210 nan 0.000 0.440 19 V N 4.341 124.175 119.914 -0.134 0.000 2.644 19 V HA 0.232 4.351 4.120 -0.002 0.000 0.305 19 V C 1.517 177.531 176.094 -0.133 0.000 1.053 19 V CA 1.991 64.226 62.300 -0.109 0.000 1.186 19 V CB 0.078 31.857 31.823 -0.074 0.000 0.895 19 V HN 0.866 nan 8.190 nan 0.000 0.490 20 G N 4.455 113.187 108.800 -0.115 0.000 2.179 20 G HA2 -0.246 3.713 3.960 -0.002 0.000 0.260 20 G HA3 -0.246 3.713 3.960 -0.002 0.000 0.260 20 G C 0.250 175.065 174.900 -0.142 0.000 0.977 20 G CA 0.530 45.567 45.100 -0.104 0.000 0.641 20 G HN 0.734 nan 8.290 nan 0.000 0.533 21 K N 0.743 120.988 120.400 -0.257 0.000 2.118 21 K HA 0.545 4.864 4.320 -0.002 0.000 0.267 21 K C -0.206 176.311 176.600 -0.138 0.000 0.991 21 K CA -0.163 55.917 56.287 -0.344 0.000 0.916 21 K CB 1.094 33.022 32.500 -0.955 0.000 1.041 21 K HN 0.089 nan 8.250 nan 0.000 0.455 22 T N 2.532 117.103 114.554 0.027 0.000 2.795 22 T HA 0.347 4.696 4.350 -0.002 0.000 0.282 22 T C 0.388 175.276 174.700 0.314 0.000 0.980 22 T CA -0.646 61.536 62.100 0.136 0.000 1.012 22 T CB 0.528 69.444 68.868 0.081 0.000 0.936 22 T HN 0.335 nan 8.240 nan 0.000 0.457 23 I N 2.970 123.706 120.570 0.277 0.000 2.517 23 I HA 0.107 4.276 4.170 -0.002 0.000 0.285 23 I C 1.544 177.730 176.117 0.115 0.000 1.106 23 I CA 0.166 61.598 61.300 0.219 0.000 1.402 23 I CB 0.821 38.903 38.000 0.136 0.000 1.399 23 I HN 0.817 nan 8.210 nan 0.000 0.535 24 E N 3.813 124.064 120.200 0.085 0.000 2.290 24 E HA 0.013 4.362 4.350 -0.002 0.000 0.197 24 E C -0.137 176.472 176.600 0.014 0.000 0.948 24 E CA 0.299 56.730 56.400 0.051 0.000 0.895 24 E CB 0.680 30.417 29.700 0.062 0.000 0.865 24 E HN 0.686 nan 8.360 nan 0.000 0.486 25 D N -1.175 119.217 120.400 -0.012 0.000 2.622 25 D HA 0.278 4.917 4.640 -0.002 0.000 0.255 25 D C -1.835 174.419 176.300 -0.077 0.000 1.246 25 D CA -0.559 53.419 54.000 -0.037 0.000 0.795 25 D CB 2.424 43.205 40.800 -0.032 0.000 1.369 25 D HN -0.118 nan 8.370 nan 0.000 0.425 26 V N 2.487 122.335 119.914 -0.109 0.000 2.524 26 V HA 0.523 4.642 4.120 -0.002 0.000 0.297 26 V C -0.352 175.598 176.094 -0.240 0.000 1.035 26 V CA -0.704 61.472 62.300 -0.205 0.000 0.867 26 V CB 1.675 33.403 31.823 -0.158 0.000 1.004 26 V HN 0.402 nan 8.190 nan 0.000 0.426 27 R N 4.782 125.078 120.500 -0.340 0.000 2.393 27 R HA 0.776 5.115 4.340 -0.002 0.000 0.310 27 R C -1.226 174.613 176.300 -0.768 0.000 0.968 27 R CA -0.628 55.180 56.100 -0.486 0.000 0.867 27 R CB 2.354 32.427 30.300 -0.379 0.000 1.124 27 R HN 0.584 nan 8.270 nan 0.000 0.450 28 I N 3.095 123.190 120.570 -0.792 0.000 2.418 28 I HA 0.230 4.399 4.170 -0.002 0.000 0.287 28 I C -0.242 175.487 176.117 -0.646 0.000 1.008 28 I CA -0.339 60.580 61.300 -0.635 0.000 1.104 28 I CB 1.330 39.123 38.000 -0.345 0.000 1.264 28 I HN 0.610 nan 8.210 nan 0.000 0.438 29 F N 4.249 124.257 119.950 0.096 0.000 2.678 29 F HA 0.198 4.724 4.527 -0.002 0.000 0.305 29 F C 0.518 176.497 175.800 0.298 0.000 1.090 29 F CA -0.360 57.737 58.000 0.161 0.000 1.272 29 F CB 0.362 39.464 39.000 0.171 0.000 1.060 29 F HN 0.453 nan 8.300 nan 0.000 0.576 30 W N 2.857 124.228 121.300 0.118 0.000 2.073 30 W HA 0.251 4.910 4.660 -0.002 0.000 0.295 30 W C -2.420 174.056 176.519 -0.072 0.000 1.005 30 W CA -1.687 55.666 57.345 0.015 0.000 1.451 30 W CB 1.275 30.671 29.460 -0.106 0.000 1.515 30 W HN -0.105 nan 8.180 nan 0.000 0.341 31 P HA -0.271 nan 4.420 nan 0.000 0.218 31 P C 1.104 178.169 177.300 -0.391 0.000 1.152 31 P CA 2.265 65.127 63.100 -0.397 0.000 0.857 31 P CB 0.171 31.643 31.700 -0.380 0.000 0.787 32 N N -0.983 117.403 118.700 -0.523 0.000 2.430 32 N HA -0.126 4.613 4.740 -0.002 0.000 0.186 32 N C 1.522 176.981 175.510 -0.086 0.000 1.032 32 N CA 0.448 53.339 53.050 -0.265 0.000 0.893 32 N CB -0.412 37.972 38.487 -0.171 0.000 0.957 32 N HN 0.208 nan 8.380 nan 0.000 0.442 33 I N 0.598 121.147 120.570 -0.036 0.000 2.439 33 I HA -0.115 4.054 4.170 -0.002 0.000 0.251 33 I C 0.195 176.204 176.117 -0.180 0.000 1.139 33 I CA 0.418 61.718 61.300 0.000 0.000 1.438 33 I CB 0.065 38.117 38.000 0.087 0.000 1.085 33 I HN 0.036 nan 8.210 nan 0.000 0.427 34 I N 1.619 121.986 120.570 -0.339 0.000 2.436 34 I HA 0.012 4.181 4.170 -0.002 0.000 0.289 34 I C 1.298 177.195 176.117 -0.366 0.000 1.083 34 I CA 0.615 61.596 61.300 -0.532 0.000 1.372 34 I CB 0.431 37.963 38.000 -0.779 0.000 1.408 34 I HN 0.034 nan 8.210 nan 0.000 0.516 35 R N 3.511 123.773 120.500 -0.396 0.000 2.175 35 R HA 0.226 4.565 4.340 -0.002 0.000 0.202 35 R C 0.223 176.364 176.300 -0.266 0.000 1.018 35 R CA 0.492 56.358 56.100 -0.390 0.000 1.029 35 R CB -0.079 29.809 30.300 -0.687 0.000 0.959 35 R HN 0.598 nan 8.270 nan 0.000 0.480 36 H N 0.465 119.313 119.070 -0.369 0.000 3.099 36 H HA 0.245 4.800 4.556 -0.001 0.000 0.342 36 H C -2.838 172.438 175.328 -0.087 0.000 1.054 36 H CA -1.832 54.100 56.048 -0.193 0.000 1.328 36 H CB 2.839 32.501 29.762 -0.168 0.000 1.876 36 H HN -0.179 nan 8.280 nan 0.000 0.495 37 P HA 0.028 nan 4.420 nan 0.000 0.269 37 P C 0.683 177.799 177.300 -0.306 0.000 1.209 37 P CA -0.262 62.435 63.100 -0.671 0.000 0.776 37 P CB 1.615 33.089 31.700 -0.377 0.000 0.876 38 R N 1.675 122.019 120.500 -0.259 0.000 2.120 38 R HA -0.115 4.224 4.340 -0.002 0.000 0.234 38 R C 0.525 176.735 176.300 -0.150 0.000 1.123 38 R CA 1.207 57.210 56.100 -0.161 0.000 0.975 38 R CB -1.073 29.168 30.300 -0.099 0.000 0.866 38 R HN 0.469 nan 8.270 nan 0.000 0.446 39 D N -0.438 119.884 120.400 -0.130 0.000 2.336 39 D HA -0.007 4.632 4.640 -0.002 0.000 0.249 39 D C 0.655 176.901 176.300 -0.089 0.000 1.213 39 D CA 0.381 54.319 54.000 -0.103 0.000 0.870 39 D CB 1.193 41.946 40.800 -0.078 0.000 1.076 39 D HN 0.240 nan 8.370 nan 0.000 0.483 40 S N 3.007 118.634 115.700 -0.122 0.000 2.419 40 S HA -0.244 4.225 4.470 -0.002 0.000 0.235 40 S C 1.603 176.190 174.600 -0.022 0.000 1.019 40 S CA 1.011 59.139 58.200 -0.119 0.000 0.982 40 S CB -0.114 62.970 63.200 -0.193 0.000 0.789 40 S HN 0.537 nan 8.310 nan 0.000 0.490 41 E N 1.584 121.762 120.200 -0.038 0.000 2.107 41 E HA 0.134 4.483 4.350 -0.002 0.000 0.191 41 E C 2.192 178.792 176.600 0.001 0.000 0.982 41 E CA 1.027 57.413 56.400 -0.023 0.000 0.809 41 E CB -0.513 29.165 29.700 -0.037 0.000 0.756 41 E HN 0.680 nan 8.360 nan 0.000 0.459 42 A N -0.002 122.818 122.820 0.001 0.000 1.897 42 A HA -0.122 4.197 4.320 -0.002 0.000 0.215 42 A C 2.028 179.627 177.584 0.024 0.000 1.181 42 A CA 1.018 53.053 52.037 -0.004 0.000 0.620 42 A CB -0.800 18.181 19.000 -0.030 0.000 0.821 42 A HN 0.445 nan 8.150 nan 0.000 0.443 43 F N 1.261 121.147 119.950 -0.107 0.000 2.091 43 F HA -0.189 4.337 4.527 -0.002 0.000 0.299 43 F C 2.457 178.218 175.800 -0.064 0.000 1.103 43 F CA 1.724 59.668 58.000 -0.093 0.000 1.228 43 F CB -0.366 38.565 39.000 -0.115 0.000 0.984 43 F HN 0.244 nan 8.300 nan 0.000 0.477 44 A N 0.343 123.245 122.820 0.136 0.000 1.898 44 A HA -0.000 4.319 4.320 -0.002 0.000 0.216 44 A C 2.369 179.914 177.584 -0.065 0.000 1.181 44 A CA 1.603 53.643 52.037 0.005 0.000 0.620 44 A CB -1.567 17.450 19.000 0.028 0.000 0.819 44 A HN 0.547 nan 8.150 nan 0.000 0.442 45 A N 0.763 123.558 122.820 -0.042 0.000 1.930 45 A HA -0.161 4.158 4.320 -0.002 0.000 0.217 45 A C 2.212 179.762 177.584 -0.057 0.000 1.175 45 A CA 1.614 53.626 52.037 -0.043 0.000 0.627 45 A CB -0.504 18.479 19.000 -0.028 0.000 0.815 45 A HN 0.713 nan 8.150 nan 0.000 0.443 46 R N -1.145 119.305 120.500 -0.082 0.000 2.193 46 R HA 0.041 4.380 4.340 -0.002 0.000 0.213 46 R C 1.583 177.824 176.300 -0.098 0.000 1.055 46 R CA 1.291 57.342 56.100 -0.081 0.000 0.995 46 R CB -0.360 29.890 30.300 -0.082 0.000 0.893 46 R HN 0.364 nan 8.270 nan 0.000 0.459 47 M N 1.441 120.954 119.600 -0.144 0.000 2.156 47 M HA 0.109 4.588 4.480 -0.002 0.000 0.264 47 M C 1.211 177.486 176.300 -0.042 0.000 1.067 47 M CA 0.567 55.796 55.300 -0.118 0.000 1.131 47 M CB -0.421 32.090 32.600 -0.149 0.000 1.368 47 M HN 0.058 nan 8.290 nan 0.000 0.416 48 I N 1.116 121.666 120.570 -0.034 0.000 2.906 48 I HA -0.104 4.065 4.170 -0.002 0.000 0.302 48 I C 1.510 177.630 176.117 0.005 0.000 1.220 48 I CA 1.080 62.377 61.300 -0.005 0.000 1.441 48 I CB -0.146 37.847 38.000 -0.011 0.000 1.336 48 I HN 0.670 nan 8.210 nan 0.000 0.565 49 G N 4.151 112.966 108.800 0.024 0.000 2.225 49 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.254 49 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.254 49 G C 0.227 175.143 174.900 0.026 0.000 0.988 49 G CA -0.331 44.784 45.100 0.024 0.000 0.625 49 G HN 0.628 nan 8.290 nan 0.000 0.527 50 Q N 0.632 120.447 119.800 0.026 0.000 2.260 50 Q HA 0.575 4.914 4.340 -0.002 0.000 0.242 50 Q C -0.373 175.653 176.000 0.043 0.000 0.932 50 Q CA 0.117 55.934 55.803 0.023 0.000 0.891 50 Q CB 1.222 29.964 28.738 0.006 0.000 1.222 50 Q HN 0.236 nan 8.270 nan 0.000 0.453 51 T N 0.706 115.277 114.554 0.028 0.000 2.859 51 T HA 0.290 4.639 4.350 -0.002 0.000 0.281 51 T C -0.265 174.442 174.700 0.013 0.000 1.005 51 T CA -0.659 61.453 62.100 0.021 0.000 1.025 51 T CB 1.266 70.134 68.868 0.001 0.000 0.977 51 T HN 0.262 nan 8.240 nan 0.000 0.458 52 V N 4.928 124.842 119.914 -0.001 0.000 2.446 52 V HA 0.124 4.243 4.120 -0.002 0.000 0.276 52 V C 1.308 177.391 176.094 -0.018 0.000 1.030 52 V CA -0.008 62.294 62.300 0.003 0.000 1.033 52 V CB 0.322 32.135 31.823 -0.016 0.000 0.993 52 V HN 0.727 nan 8.190 nan 0.000 0.477 53 R N 3.271 123.769 120.500 -0.004 0.000 2.206 53 R HA 0.358 4.697 4.340 -0.002 0.000 0.198 53 R C 0.776 177.061 176.300 -0.024 0.000 0.986 53 R CA 0.752 56.843 56.100 -0.016 0.000 1.029 53 R CB 0.600 30.896 30.300 -0.008 0.000 0.966 53 R HN 0.800 nan 8.270 nan 0.000 0.487 54 G N 0.171 108.957 108.800 -0.023 0.000 2.506 54 G HA2 0.439 4.398 3.960 -0.002 0.000 0.292 54 G HA3 0.439 4.398 3.960 -0.002 0.000 0.292 54 G C -2.243 172.603 174.900 -0.089 0.000 1.425 54 G CA -0.586 44.483 45.100 -0.050 0.000 0.788 54 G HN -0.000 nan 8.290 nan 0.000 0.490 55 L N 0.226 121.365 121.223 -0.141 0.000 2.482 55 L HA 0.721 5.060 4.340 -0.002 0.000 0.269 55 L C -0.428 176.326 176.870 -0.193 0.000 0.967 55 L CA -0.489 54.193 54.840 -0.263 0.000 0.851 55 L CB 1.686 43.526 42.059 -0.365 0.000 1.242 55 L HN 0.720 nan 8.230 nan 0.000 0.404 56 E N 3.392 123.488 120.200 -0.174 0.000 2.339 56 E HA 0.647 4.996 4.350 -0.002 0.000 0.262 56 E C -1.235 175.309 176.600 -0.093 0.000 0.934 56 E CA -1.103 55.234 56.400 -0.105 0.000 0.802 56 E CB 2.609 32.272 29.700 -0.061 0.000 1.275 56 E HN 0.465 nan 8.360 nan 0.000 0.427 57 R N 0.898 121.368 120.500 -0.051 0.000 2.750 57 R HA 0.445 4.784 4.340 -0.002 0.000 0.281 57 R C -1.168 175.143 176.300 0.018 0.000 0.972 57 R CA -0.716 55.373 56.100 -0.017 0.000 0.912 57 R CB 1.179 31.457 30.300 -0.037 0.000 1.187 57 R HN 0.327 nan 8.270 nan 0.000 0.464 58 R N 2.377 122.924 120.500 0.079 0.000 2.539 58 R HA 0.278 4.617 4.340 -0.002 0.000 0.295 58 R C 0.024 176.442 176.300 0.198 0.000 1.138 58 R CA 0.282 56.444 56.100 0.103 0.000 0.936 58 R CB 1.366 31.713 30.300 0.078 0.000 1.182 58 R HN 1.031 nan 8.270 nan 0.000 0.459 59 G N 3.341 112.207 108.800 0.110 0.000 2.591 59 G HA2 -0.413 3.546 3.960 -0.002 0.000 0.298 59 G HA3 -0.413 3.546 3.960 -0.002 0.000 0.298 59 G C 0.347 175.257 174.900 0.017 0.000 1.195 59 G CA 0.512 45.670 45.100 0.097 0.000 0.989 59 G HN 0.538 nan 8.290 nan 0.000 0.551 60 K N 0.221 120.585 120.400 -0.060 0.000 2.387 60 K HA 0.387 4.706 4.320 -0.002 0.000 0.198 60 K C 0.014 176.320 176.600 -0.489 0.000 1.022 60 K CA -0.186 55.928 56.287 -0.289 0.000 1.128 60 K CB 0.206 32.501 32.500 -0.340 0.000 0.853 60 K HN 0.232 nan 8.250 nan 0.000 0.523 61 F N 1.037 120.916 119.950 -0.118 0.000 2.385 61 F HA 0.322 4.848 4.527 -0.002 0.000 0.336 61 F C 0.375 176.158 175.800 -0.029 0.000 1.100 61 F CA -1.000 56.968 58.000 -0.054 0.000 1.116 61 F CB 0.763 39.807 39.000 0.073 0.000 1.166 61 F HN -0.240 nan 8.300 nan 0.000 0.511 62 L N 2.889 124.246 121.223 0.223 0.000 2.309 62 L HA 0.438 4.777 4.340 -0.002 0.000 0.282 62 L C -0.287 176.640 176.870 0.095 0.000 1.036 62 L CA -0.711 54.166 54.840 0.062 0.000 0.806 62 L CB 1.666 43.738 42.059 0.022 0.000 1.220 62 L HN 0.554 nan 8.230 nan 0.000 0.429 63 K N 3.798 124.167 120.400 -0.051 0.000 2.464 63 K HA 0.398 4.717 4.320 -0.002 0.000 0.252 63 K C -1.253 175.302 176.600 -0.075 0.000 1.000 63 K CA -0.454 55.847 56.287 0.023 0.000 0.951 63 K CB 0.573 33.083 32.500 0.017 0.000 1.183 63 K HN 0.252 nan 8.250 nan 0.000 0.445 64 F N 4.838 124.778 119.950 -0.017 0.000 2.445 64 F HA 0.229 4.755 4.527 -0.001 0.000 0.359 64 F C 0.252 176.025 175.800 -0.045 0.000 1.101 64 F CA -0.602 57.358 58.000 -0.066 0.000 1.177 64 F CB 0.656 39.574 39.000 -0.136 0.000 1.110 64 F HN 0.203 nan 8.300 nan 0.000 0.522 65 L N 5.767 127.042 121.223 0.087 0.000 2.260 65 L HA 0.376 4.715 4.340 -0.002 0.000 0.289 65 L C 0.129 177.028 176.870 0.049 0.000 1.057 65 L CA -0.189 54.683 54.840 0.052 0.000 0.811 65 L CB 0.567 42.633 42.059 0.012 0.000 1.184 65 L HN 0.677 nan 8.230 nan 0.000 0.429 66 L N 1.663 122.910 121.223 0.041 0.000 2.793 66 L HA 0.388 4.727 4.340 -0.002 0.000 0.188 66 L C 0.818 177.698 176.870 0.015 0.000 1.949 66 L CA -0.762 54.092 54.840 0.024 0.000 2.556 66 L CB 0.252 42.317 42.059 0.009 0.000 2.898 66 L HN 0.500 nan 8.230 nan 0.000 0.621 67 D N -0.470 119.937 120.400 0.011 0.000 2.214 67 D HA -0.032 4.607 4.640 -0.002 0.000 0.217 67 D C 1.911 178.218 176.300 0.012 0.000 0.973 67 D CA 1.172 55.177 54.000 0.009 0.000 0.880 67 D CB 0.284 41.089 40.800 0.008 0.000 1.031 67 D HN 0.410 nan 8.370 nan 0.000 0.468 68 R N -0.065 120.443 120.500 0.013 0.000 2.316 68 R HA 0.171 4.510 4.340 -0.002 0.000 0.201 68 R C -0.094 176.223 176.300 0.030 0.000 0.888 68 R CA -0.023 56.089 56.100 0.019 0.000 1.041 68 R CB 0.561 30.872 30.300 0.017 0.000 1.115 68 R HN -0.085 nan 8.270 nan 0.000 0.559 69 D N 0.987 121.402 120.400 0.026 0.000 2.385 69 D HA 0.541 5.180 4.640 -0.002 0.000 0.254 69 D C -1.011 175.319 176.300 0.050 0.000 1.053 69 D CA -0.435 53.588 54.000 0.039 0.000 0.992 69 D CB 1.980 42.786 40.800 0.010 0.000 1.145 69 D HN 0.282 nan 8.370 nan 0.000 0.523 70 A N 0.918 123.787 122.820 0.081 0.000 2.356 70 A HA 0.504 4.823 4.320 -0.002 0.000 0.310 70 A C -1.271 176.388 177.584 0.124 0.000 1.075 70 A CA -0.637 51.463 52.037 0.104 0.000 0.746 70 A CB 1.010 20.078 19.000 0.112 0.000 1.221 70 A HN 0.358 nan 8.150 nan 0.000 0.443 71 L N 3.847 125.158 121.223 0.147 0.000 2.265 71 L HA 0.637 4.976 4.340 -0.002 0.000 0.289 71 L C -0.957 176.097 176.870 0.306 0.000 1.033 71 L CA -0.170 54.771 54.840 0.169 0.000 0.814 71 L CB 0.338 42.406 42.059 0.016 0.000 1.203 71 L HN 0.551 nan 8.230 nan 0.000 0.423 72 I N 4.465 125.217 120.570 0.303 0.000 2.312 72 I HA 0.344 4.513 4.170 -0.002 0.000 0.290 72 I C 0.112 176.492 176.117 0.438 0.000 1.008 72 I CA -0.121 61.377 61.300 0.329 0.000 1.226 72 I CB 1.388 39.516 38.000 0.212 0.000 1.371 72 I HN 0.680 nan 8.210 nan 0.000 0.468 73 S N 5.666 121.668 115.700 0.502 0.000 2.502 73 S HA 0.466 4.935 4.470 -0.002 0.000 0.304 73 S C -1.092 173.801 174.600 0.489 0.000 1.097 73 S CA -0.478 58.023 58.200 0.503 0.000 1.045 73 S CB 0.733 64.296 63.200 0.605 0.000 1.019 73 S HN 0.645 nan 8.310 nan 0.000 0.481 74 H N 3.908 123.183 119.070 0.342 0.000 2.547 74 H HA 0.487 5.042 4.556 -0.002 0.000 0.342 74 H C 0.213 175.646 175.328 0.176 0.000 1.048 74 H CA -0.865 55.285 56.048 0.171 0.000 1.204 74 H CB 0.989 30.765 29.762 0.024 0.000 1.493 74 H HN 0.520 nan 8.280 nan 0.000 0.511 75 L N 3.599 124.938 121.223 0.193 0.000 2.418 75 L HA 0.074 4.413 4.340 -0.002 0.000 0.218 75 L C 1.593 178.668 176.870 0.342 0.000 1.125 75 L CA 0.727 55.746 54.840 0.299 0.000 0.835 75 L CB -0.849 41.327 42.059 0.196 0.000 0.953 75 L HN 0.682 nan 8.230 nan 0.000 0.454 76 R N -1.291 119.528 120.500 0.532 0.000 3.869 76 R HA -0.296 4.043 4.340 -0.002 0.000 0.424 76 R C 1.545 177.988 176.300 0.238 0.000 0.241 76 R CA 2.090 58.411 56.100 0.367 0.000 1.351 76 R CB -1.904 28.587 30.300 0.318 0.000 0.979 76 R HN 0.105 nan 8.270 nan 0.000 0.572 77 M N 0.963 120.704 119.600 0.234 0.000 2.193 77 M HA 0.046 4.525 4.480 -0.002 0.000 0.265 77 M C 0.970 177.303 176.300 0.056 0.000 1.071 77 M CA 1.749 57.132 55.300 0.138 0.000 1.140 77 M CB -0.402 32.292 32.600 0.156 0.000 1.369 77 M HN 0.462 nan 8.290 nan 0.000 0.423 78 E N -0.724 119.489 120.200 0.021 0.000 2.862 78 E HA 0.243 4.592 4.350 -0.002 0.000 0.204 78 E C 0.452 177.025 176.600 -0.045 0.000 0.966 78 E CA -0.348 56.037 56.400 -0.026 0.000 1.257 78 E CB 0.843 30.477 29.700 -0.110 0.000 1.053 78 E HN 0.328 nan 8.360 nan 0.000 0.487 79 G N 1.975 110.790 108.800 0.025 0.000 2.559 79 G HA2 0.240 4.199 3.960 -0.002 0.000 0.235 79 G HA3 0.240 4.199 3.960 -0.002 0.000 0.235 79 G C -0.059 174.789 174.900 -0.087 0.000 1.266 79 G CA -0.063 45.005 45.100 -0.054 0.000 0.847 79 G HN 0.114 nan 8.290 nan 0.000 0.583 80 R N 0.263 120.581 120.500 -0.304 0.000 2.594 80 R HA 0.443 4.782 4.340 -0.002 0.000 0.265 80 R C -1.817 174.369 176.300 -0.190 0.000 1.070 80 R CA -0.975 55.044 56.100 -0.135 0.000 0.909 80 R CB 1.222 31.469 30.300 -0.088 0.000 1.243 80 R HN 0.500 nan 8.270 nan 0.000 0.455 81 Y N 0.556 120.963 120.300 0.178 0.000 2.496 81 Y HA 0.842 5.391 4.550 -0.002 0.000 0.331 81 Y C 0.043 176.033 175.900 0.151 0.000 1.140 81 Y CA -0.717 57.520 58.100 0.228 0.000 1.166 81 Y CB 2.672 41.324 38.460 0.320 0.000 1.249 81 Y HN 0.874 nan 8.280 nan 0.000 0.479 82 A N 1.221 124.262 122.820 0.369 0.000 2.577 82 A HA 0.664 4.983 4.320 -0.002 0.000 0.297 82 A C -2.118 175.611 177.584 0.241 0.000 1.060 82 A CA -0.599 51.576 52.037 0.229 0.000 0.697 82 A CB 1.024 20.108 19.000 0.139 0.000 1.281 82 A HN 0.426 nan 8.150 nan 0.000 0.402 83 V N 1.337 121.369 119.914 0.196 0.000 2.417 83 V HA 0.828 4.947 4.120 -0.002 0.000 0.291 83 V C 0.468 176.654 176.094 0.153 0.000 1.024 83 V CA 0.623 63.047 62.300 0.206 0.000 0.861 83 V CB 1.071 33.014 31.823 0.201 0.000 0.985 83 V HN 1.741 nan 8.190 nan 0.000 0.436 84 A N 3.527 126.438 122.820 0.152 0.000 2.568 84 A HA 0.820 5.139 4.320 -0.002 0.000 0.291 84 A C -0.381 177.268 177.584 0.109 0.000 1.159 84 A CA -0.489 51.614 52.037 0.110 0.000 0.679 84 A CB 1.596 20.647 19.000 0.085 0.000 1.285 84 A HN 0.683 nan 8.150 nan 0.000 0.428 85 S N -0.506 115.242 115.700 0.080 0.000 2.565 85 S HA 0.439 4.908 4.470 -0.002 0.000 0.276 85 S C 1.177 175.817 174.600 0.065 0.000 1.326 85 S CA 0.198 58.441 58.200 0.073 0.000 1.045 85 S CB 0.946 64.178 63.200 0.053 0.000 0.918 85 S HN 1.824 nan 8.310 nan 0.000 0.505 86 A N 4.714 127.575 122.820 0.067 0.000 2.209 86 A HA 0.176 4.496 4.320 -0.002 0.000 0.212 86 A C 1.646 179.253 177.584 0.039 0.000 1.158 86 A CA 0.594 52.664 52.037 0.055 0.000 0.742 86 A CB -0.447 18.587 19.000 0.057 0.000 0.790 86 A HN 0.856 nan 8.150 nan 0.000 0.472 87 L N -0.644 120.601 121.223 0.035 0.000 2.446 87 L HA 0.077 4.416 4.340 -0.002 0.000 0.219 87 L C 0.334 177.214 176.870 0.016 0.000 1.116 87 L CA 0.055 54.910 54.840 0.024 0.000 0.844 87 L CB -0.170 41.904 42.059 0.024 0.000 0.970 87 L HN 0.212 nan 8.230 nan 0.000 0.457 88 E N 0.885 121.096 120.200 0.018 0.000 2.343 88 E HA 0.282 4.631 4.350 -0.002 0.000 0.269 88 E C -2.010 174.590 176.600 -0.001 0.000 1.047 88 E CA -1.915 54.490 56.400 0.009 0.000 0.874 88 E CB 0.353 30.062 29.700 0.014 0.000 1.033 88 E HN -0.057 nan 8.360 nan 0.000 0.409 89 P HA 0.089 nan 4.420 nan 0.000 0.269 89 P C -0.341 176.936 177.300 -0.038 0.000 1.215 89 P CA -0.050 63.030 63.100 -0.033 0.000 0.780 89 P CB 0.485 32.162 31.700 -0.038 0.000 0.898 90 L N 2.054 123.239 121.223 -0.064 0.000 2.349 90 L HA 0.190 4.529 4.340 -0.002 0.000 0.275 90 L C 0.836 177.651 176.870 -0.092 0.000 1.115 90 L CA -0.564 54.232 54.840 -0.074 0.000 0.820 90 L CB 0.446 42.437 42.059 -0.113 0.000 1.135 90 L HN 0.411 nan 8.230 nan 0.000 0.445 91 E N 3.413 123.568 120.200 -0.075 0.000 2.409 91 E HA 0.196 4.545 4.350 -0.002 0.000 0.257 91 E C -2.306 174.212 176.600 -0.137 0.000 1.150 91 E CA -1.354 54.996 56.400 -0.083 0.000 0.942 91 E CB -0.267 29.401 29.700 -0.053 0.000 0.979 91 E HN 0.323 nan 8.360 nan 0.000 0.447 92 P HA 0.020 nan 4.420 nan 0.000 0.272 92 P C -0.718 176.408 177.300 -0.290 0.000 1.230 92 P CA 0.144 63.057 63.100 -0.311 0.000 0.788 92 P CB 0.369 31.854 31.700 -0.358 0.000 0.949 93 H N -2.661 116.250 119.070 -0.264 0.000 2.936 93 H HA -0.117 4.438 4.556 -0.001 0.000 0.276 93 H C -0.497 174.388 175.328 -0.740 0.000 1.216 93 H CA 0.824 56.605 56.048 -0.446 0.000 1.132 93 H CB -2.597 27.007 29.762 -0.262 0.000 1.303 93 H HN 0.328 nan 8.280 nan 0.000 0.370 94 T N 0.549 114.830 114.554 -0.454 0.000 2.729 94 T HA 0.233 4.582 4.350 -0.002 0.000 0.296 94 T C 1.142 175.723 174.700 -0.198 0.000 0.928 94 T CA -0.181 61.752 62.100 -0.278 0.000 1.045 94 T CB 0.526 69.337 68.868 -0.095 0.000 0.902 94 T HN 0.453 nan 8.240 nan 0.000 0.500 95 H N 1.082 120.298 119.070 0.244 0.000 2.639 95 H HA 0.399 4.954 4.556 -0.002 0.000 0.267 95 H C 0.237 175.736 175.328 0.285 0.000 0.958 95 H CA -0.076 56.190 56.048 0.363 0.000 1.221 95 H CB 0.829 30.801 29.762 0.349 0.000 1.446 95 H HN 0.274 nan 8.280 nan 0.000 0.512 96 V N 1.468 121.575 119.914 0.320 0.000 2.733 96 V HA 0.311 4.430 4.120 -0.002 0.000 0.306 96 V C -0.994 175.085 176.094 -0.026 0.000 1.084 96 V CA -0.900 61.406 62.300 0.010 0.000 0.905 96 V CB 2.720 34.521 31.823 -0.037 0.000 1.010 96 V HN -0.131 nan 8.190 nan 0.000 0.424 97 V N 4.643 124.419 119.914 -0.230 0.000 2.531 97 V HA 0.566 4.685 4.120 -0.002 0.000 0.301 97 V C -1.058 174.812 176.094 -0.373 0.000 1.034 97 V CA -0.509 61.712 62.300 -0.132 0.000 0.865 97 V CB 1.876 33.731 31.823 0.054 0.000 0.995 97 V HN 0.696 nan 8.190 nan 0.000 0.424 98 F N 2.899 122.763 119.950 -0.143 0.000 2.385 98 F HA 0.463 4.989 4.527 -0.001 0.000 0.360 98 F C 0.483 175.943 175.800 -0.567 0.000 1.122 98 F CA -0.481 57.317 58.000 -0.336 0.000 1.090 98 F CB 1.018 39.768 39.000 -0.417 0.000 1.150 98 F HN 0.343 nan 8.300 nan 0.000 0.472 99 C N 4.681 123.819 119.300 -0.270 0.000 2.347 99 C HA 0.532 4.991 4.460 -0.002 0.000 0.353 99 C C 0.022 174.871 174.990 -0.233 0.000 1.273 99 C CA -0.907 57.968 59.018 -0.237 0.000 1.861 99 C CB -0.909 26.786 27.740 -0.075 0.000 2.420 99 C HN 0.519 nan 8.230 nan 0.000 0.542 100 F N 1.221 121.221 119.950 0.084 0.000 2.403 100 F HA 0.368 4.894 4.527 -0.002 0.000 0.326 100 F C 1.922 177.749 175.800 0.045 0.000 1.081 100 F CA -0.815 57.221 58.000 0.060 0.000 1.041 100 F CB 0.675 39.708 39.000 0.055 0.000 1.234 100 F HN 0.661 nan 8.300 nan 0.000 0.503 101 T N -3.321 111.381 114.554 0.248 0.000 3.098 101 T HA -0.141 4.208 4.350 -0.002 0.000 0.266 101 T C 0.803 175.572 174.700 0.114 0.000 1.145 101 T CA 1.152 63.334 62.100 0.137 0.000 1.092 101 T CB -0.566 68.360 68.868 0.097 0.000 0.908 101 T HN 0.593 nan 8.240 nan 0.000 0.526 102 D N 0.329 120.813 120.400 0.140 0.000 2.340 102 D HA 0.256 4.895 4.640 -0.002 0.000 0.217 102 D C 1.601 177.964 176.300 0.104 0.000 1.081 102 D CA 0.327 54.383 54.000 0.095 0.000 0.842 102 D CB -0.577 40.259 40.800 0.060 0.000 0.934 102 D HN 0.513 nan 8.370 nan 0.000 0.511 103 G N 0.092 108.968 108.800 0.127 0.000 2.199 103 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.254 103 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.254 103 G C 0.466 175.444 174.900 0.130 0.000 0.982 103 G CA 0.505 45.669 45.100 0.106 0.000 0.632 103 G HN 0.856 nan 8.290 nan 0.000 0.529 104 S N 0.016 115.833 115.700 0.196 0.000 2.707 104 S HA 0.796 5.265 4.470 -0.002 0.000 0.276 104 S C -0.228 174.551 174.600 0.299 0.000 1.179 104 S CA 0.439 58.779 58.200 0.233 0.000 0.992 104 S CB 2.008 65.359 63.200 0.251 0.000 1.030 104 S HN 1.417 nan 8.310 nan 0.000 0.554 105 E N -0.458 119.901 120.200 0.265 0.000 2.390 105 E HA 0.516 4.865 4.350 -0.002 0.000 0.280 105 E C -1.855 174.851 176.600 0.176 0.000 0.992 105 E CA -1.058 55.392 56.400 0.083 0.000 0.790 105 E CB 1.085 30.797 29.700 0.021 0.000 1.248 105 E HN 0.492 nan 8.360 nan 0.000 0.447 106 L N 2.015 123.286 121.223 0.080 0.000 2.265 106 L HA 0.484 4.823 4.340 -0.002 0.000 0.289 106 L C -0.908 176.182 176.870 0.366 0.000 1.033 106 L CA -0.137 54.883 54.840 0.301 0.000 0.814 106 L CB 0.704 42.946 42.059 0.303 0.000 1.203 106 L HN 0.545 nan 8.230 nan 0.000 0.423 107 R N 4.537 125.254 120.500 0.362 0.000 2.460 107 R HA 0.357 4.696 4.340 -0.002 0.000 0.303 107 R C -1.542 174.999 176.300 0.403 0.000 0.968 107 R CA -0.638 55.653 56.100 0.320 0.000 0.889 107 R CB 1.598 32.006 30.300 0.181 0.000 1.123 107 R HN 0.637 nan 8.270 nan 0.000 0.455 108 Y N 2.768 123.196 120.300 0.213 0.000 2.328 108 Y HA 0.411 4.960 4.550 -0.002 0.000 0.337 108 Y C -0.662 175.236 175.900 -0.004 0.000 0.966 108 Y CA -0.718 57.393 58.100 0.018 0.000 1.136 108 Y CB 1.031 39.529 38.460 0.064 0.000 1.170 108 Y HN 0.422 nan 8.280 nan 0.000 0.470 109 R N 4.180 124.235 120.500 -0.741 0.000 2.637 109 R HA 0.382 4.721 4.340 -0.002 0.000 0.291 109 R C -1.756 174.123 176.300 -0.702 0.000 0.963 109 R CA -0.993 54.774 56.100 -0.556 0.000 0.901 109 R CB 1.635 31.767 30.300 -0.280 0.000 1.160 109 R HN 0.617 nan 8.270 nan 0.000 0.457 110 D N 2.393 122.589 120.400 -0.339 0.000 2.318 110 D HA 0.053 4.692 4.640 -0.002 0.000 0.233 110 D C 0.695 176.950 176.300 -0.074 0.000 1.348 110 D CA -0.263 53.622 54.000 -0.192 0.000 0.983 110 D CB 1.616 42.387 40.800 -0.048 0.000 1.416 110 D HN 0.214 nan 8.370 nan 0.000 0.558 111 V N 4.205 123.961 119.914 -0.263 0.000 2.324 111 V HA -0.244 3.875 4.120 -0.002 0.000 0.250 111 V C 2.259 178.141 176.094 -0.354 0.000 1.060 111 V CA 1.791 63.811 62.300 -0.466 0.000 1.042 111 V CB -0.293 31.182 31.823 -0.580 0.000 0.650 111 V HN 0.507 nan 8.190 nan 0.000 0.450 112 R N -0.391 119.863 120.500 -0.410 0.000 2.276 112 R HA 0.098 4.437 4.340 -0.002 0.000 0.196 112 R C 0.799 176.809 176.300 -0.484 0.000 0.961 112 R CA 0.079 55.811 56.100 -0.613 0.000 1.024 112 R CB -0.063 29.546 30.300 -1.152 0.000 0.940 112 R HN 0.465 nan 8.270 nan 0.000 0.480 113 K N -0.693 119.550 120.400 -0.261 0.000 3.129 113 K HA -0.177 4.142 4.320 -0.002 0.000 0.273 113 K C -0.008 176.736 176.600 0.239 0.000 1.123 113 K CA 0.451 56.670 56.287 -0.113 0.000 0.800 113 K CB -1.227 31.025 32.500 -0.413 0.000 1.238 113 K HN 0.101 nan 8.250 nan 0.000 0.492 114 F N 0.415 120.398 119.950 0.056 0.000 2.416 114 F HA 0.094 4.620 4.527 -0.002 0.000 0.296 114 F C 2.160 178.036 175.800 0.127 0.000 1.099 114 F CA 0.593 58.640 58.000 0.078 0.000 1.427 114 F CB -0.656 38.376 39.000 0.054 0.000 1.079 114 F HN 0.182 nan 8.300 nan 0.000 0.536 115 G N 0.524 109.558 108.800 0.389 0.000 2.647 115 G HA2 0.290 4.249 3.960 -0.002 0.000 0.234 115 G HA3 0.290 4.249 3.960 -0.002 0.000 0.234 115 G C 0.015 175.058 174.900 0.239 0.000 1.252 115 G CA 0.313 45.625 45.100 0.354 0.000 0.846 115 G HN 0.281 nan 8.290 nan 0.000 0.589 116 T N -1.627 113.061 114.554 0.223 0.000 2.906 116 T HA 0.735 5.084 4.350 -0.002 0.000 0.295 116 T C -0.376 174.443 174.700 0.199 0.000 1.075 116 T CA -0.941 61.272 62.100 0.188 0.000 1.005 116 T CB 1.986 71.033 68.868 0.297 0.000 1.136 116 T HN 0.436 nan 8.240 nan 0.000 0.498 117 M N 1.829 121.486 119.600 0.094 0.000 2.326 117 M HA 0.435 4.914 4.480 -0.002 0.000 0.292 117 M C -1.707 174.648 176.300 0.092 0.000 1.081 117 M CA -0.515 54.883 55.300 0.164 0.000 0.919 117 M CB 2.265 34.896 32.600 0.053 0.000 1.634 117 M HN 0.826 nan 8.290 nan 0.000 0.451 118 H N 0.878 120.059 119.070 0.187 0.000 2.667 118 H HA 0.651 5.206 4.556 -0.001 0.000 0.353 118 H C -1.261 174.067 175.328 -0.000 0.000 1.072 118 H CA -0.542 55.535 56.048 0.048 0.000 1.214 118 H CB 2.071 31.831 29.762 -0.003 0.000 1.600 118 H HN 0.318 nan 8.280 nan 0.000 0.527 119 V N 4.564 124.480 119.914 0.004 0.000 2.409 119 V HA 0.392 4.512 4.120 -0.002 0.000 0.291 119 V C -1.095 174.888 176.094 -0.184 0.000 1.020 119 V CA -0.601 61.681 62.300 -0.031 0.000 0.848 119 V CB 0.493 32.291 31.823 -0.042 0.000 0.990 119 V HN 0.661 nan 8.190 nan 0.000 0.430 120 Y N 1.661 122.048 120.300 0.144 0.000 2.609 120 Y HA 0.740 5.289 4.550 -0.001 0.000 0.342 120 Y C 0.510 176.443 175.900 0.054 0.000 1.058 120 Y CA -0.949 57.206 58.100 0.092 0.000 1.055 120 Y CB 1.685 40.155 38.460 0.017 0.000 1.292 120 Y HN 0.691 nan 8.280 nan 0.000 0.476 121 A N 1.571 124.530 122.820 0.233 0.000 2.498 121 A HA 0.135 4.454 4.320 -0.002 0.000 0.239 121 A C 1.198 178.844 177.584 0.104 0.000 1.068 121 A CA -0.152 51.959 52.037 0.123 0.000 0.766 121 A CB 0.184 19.238 19.000 0.090 0.000 1.003 121 A HN 0.972 nan 8.150 nan 0.000 0.497 122 K N 0.846 121.287 120.400 0.068 0.000 2.077 122 K HA -0.250 4.069 4.320 -0.002 0.000 0.213 122 K C 1.479 178.094 176.600 0.025 0.000 1.051 122 K CA 2.434 58.751 56.287 0.049 0.000 0.929 122 K CB -0.158 32.361 32.500 0.031 0.000 0.715 122 K HN 0.848 nan 8.250 nan 0.000 0.451 123 E N 0.591 120.799 120.200 0.013 0.000 2.338 123 E HA -0.131 4.218 4.350 -0.002 0.000 0.197 123 E C 1.494 178.072 176.600 -0.037 0.000 1.007 123 E CA 0.856 57.250 56.400 -0.010 0.000 0.849 123 E CB 0.006 29.701 29.700 -0.008 0.000 0.774 123 E HN 0.268 nan 8.360 nan 0.000 0.506 124 E N 0.322 120.499 120.200 -0.038 0.000 2.276 124 E HA 0.150 4.499 4.350 -0.002 0.000 0.193 124 E C 2.007 178.472 176.600 -0.226 0.000 0.983 124 E CA 0.735 57.059 56.400 -0.127 0.000 0.861 124 E CB -0.163 29.463 29.700 -0.123 0.000 0.817 124 E HN 0.263 nan 8.360 nan 0.000 0.485 125 A N 2.193 124.953 122.820 -0.099 0.000 1.915 125 A HA -0.259 4.060 4.320 -0.002 0.000 0.220 125 A C 1.749 179.237 177.584 -0.159 0.000 1.198 125 A CA 2.225 54.219 52.037 -0.071 0.000 0.647 125 A CB -0.527 18.508 19.000 0.058 0.000 0.825 125 A HN 0.074 nan 8.150 nan 0.000 0.456 126 D N -0.827 119.499 120.400 -0.123 0.000 2.224 126 D HA -0.091 4.548 4.640 -0.002 0.000 0.205 126 D C 1.826 178.038 176.300 -0.147 0.000 0.965 126 D CA 1.423 55.350 54.000 -0.122 0.000 0.852 126 D CB -0.229 40.524 40.800 -0.078 0.000 0.947 126 D HN 0.800 nan 8.370 nan 0.000 0.494 127 R N -0.167 120.229 120.500 -0.172 0.000 2.466 127 R HA 0.273 4.612 4.340 -0.002 0.000 0.279 127 R C 0.328 176.490 176.300 -0.231 0.000 0.976 127 R CA -0.307 55.693 56.100 -0.167 0.000 1.081 127 R CB 0.528 30.751 30.300 -0.129 0.000 1.215 127 R HN -0.173 nan 8.270 nan 0.000 0.546 128 R N 1.237 121.536 120.500 -0.335 0.000 2.867 128 R HA 0.489 4.829 4.340 -0.002 0.000 0.268 128 R C -2.824 173.282 176.300 -0.323 0.000 1.014 128 R CA -2.506 53.336 56.100 -0.431 0.000 0.946 128 R CB 1.549 31.274 30.300 -0.960 0.000 1.208 128 R HN 0.001 nan 8.270 nan 0.000 0.477 129 P HA 0.164 nan 4.420 nan 0.000 0.274 129 P C -2.081 175.070 177.300 -0.249 0.000 1.231 129 P CA -1.096 61.907 63.100 -0.162 0.000 0.790 129 P CB 0.964 32.635 31.700 -0.049 0.000 0.951 130 P HA 0.123 nan 4.420 nan 0.000 0.245 130 P C 1.482 178.558 177.300 -0.373 0.000 1.203 130 P CA 0.474 63.392 63.100 -0.302 0.000 0.792 130 P CB 0.315 31.898 31.700 -0.195 0.000 0.997 131 L N -0.563 120.380 121.223 -0.465 0.000 2.353 131 L HA -0.083 4.256 4.340 -0.002 0.000 0.220 131 L C 2.595 179.348 176.870 -0.193 0.000 1.133 131 L CA 0.899 55.518 54.840 -0.369 0.000 0.798 131 L CB -1.061 40.812 42.059 -0.310 0.000 0.922 131 L HN -0.042 nan 8.230 nan 0.000 0.445 132 A N 1.023 123.739 122.820 -0.174 0.000 1.849 132 A HA -0.259 4.060 4.320 -0.002 0.000 0.217 132 A C 2.114 179.657 177.584 -0.068 0.000 1.202 132 A CA 2.261 54.227 52.037 -0.118 0.000 0.629 132 A CB -0.801 18.128 19.000 -0.118 0.000 0.834 132 A HN 0.450 nan 8.150 nan 0.000 0.447 133 E N -0.397 119.777 120.200 -0.044 0.000 2.311 133 E HA 0.574 4.923 4.350 -0.002 0.000 0.198 133 E C 0.125 176.733 176.600 0.014 0.000 1.115 133 E CA -0.341 56.053 56.400 -0.011 0.000 1.140 133 E CB -0.655 29.045 29.700 0.000 0.000 1.204 133 E HN 0.549 nan 8.360 nan 0.000 0.446 134 L N 0.809 122.038 121.223 0.009 0.000 2.349 134 L HA 0.533 4.872 4.340 -0.002 0.000 0.275 134 L C 1.279 178.172 176.870 0.037 0.000 1.115 134 L CA -0.773 54.095 54.840 0.046 0.000 0.820 134 L CB 1.526 43.617 42.059 0.054 0.000 1.135 134 L HN 0.473 nan 8.230 nan 0.000 0.445 135 G N 3.893 112.720 108.800 0.044 0.000 2.611 135 G HA2 0.312 4.271 3.960 -0.002 0.000 0.273 135 G HA3 0.312 4.271 3.960 -0.002 0.000 0.273 135 G C -2.481 172.436 174.900 0.027 0.000 1.305 135 G CA -0.737 44.384 45.100 0.035 0.000 1.010 135 G HN 0.435 nan 8.290 nan 0.000 0.509 136 P HA 0.201 nan 4.420 nan 0.000 0.276 136 P C -0.543 176.748 177.300 -0.016 0.000 1.252 136 P CA -0.450 62.675 63.100 0.042 0.000 0.802 136 P CB 1.021 32.791 31.700 0.117 0.000 1.035 137 E N 2.342 122.550 120.200 0.013 0.000 2.376 137 E HA 0.042 4.391 4.350 -0.002 0.000 0.266 137 E C -1.299 175.290 176.600 -0.018 0.000 1.009 137 E CA -1.640 54.755 56.400 -0.008 0.000 0.902 137 E CB 0.112 29.821 29.700 0.015 0.000 0.972 137 E HN 0.364 nan 8.360 nan 0.000 0.439 138 P HA -0.149 nan 4.420 nan 0.000 0.216 138 P C 1.014 178.410 177.300 0.159 0.000 1.150 138 P CA 1.074 64.121 63.100 -0.088 0.000 0.837 138 P CB 0.289 32.043 31.700 0.091 0.000 0.786 139 L N -0.020 121.250 121.223 0.078 0.000 2.682 139 L HA 0.084 4.423 4.340 -0.002 0.000 0.240 139 L C 1.089 178.012 176.870 0.088 0.000 1.178 139 L CA -0.046 54.837 54.840 0.071 0.000 0.970 139 L CB -0.700 41.364 42.059 0.009 0.000 1.179 139 L HN 0.097 nan 8.230 nan 0.000 0.435 140 S N -3.245 112.536 115.700 0.136 0.000 2.599 140 S HA 0.509 4.978 4.470 -0.002 0.000 0.287 140 S C -2.217 172.479 174.600 0.160 0.000 1.105 140 S CA -1.341 56.929 58.200 0.118 0.000 0.899 140 S CB 2.039 65.290 63.200 0.086 0.000 1.100 140 S HN -0.234 nan 8.310 nan 0.000 0.482 141 P HA 0.011 nan 4.420 nan 0.000 0.221 141 P C 1.390 178.747 177.300 0.095 0.000 1.145 141 P CA 1.571 64.725 63.100 0.089 0.000 0.795 141 P CB -0.165 31.566 31.700 0.051 0.000 0.775 142 A N -1.596 121.293 122.820 0.115 0.000 2.125 142 A HA -0.118 4.201 4.320 -0.002 0.000 0.219 142 A C 0.920 178.624 177.584 0.199 0.000 1.156 142 A CA 0.618 52.726 52.037 0.118 0.000 0.671 142 A CB -1.313 17.750 19.000 0.104 0.000 0.794 142 A HN 0.270 nan 8.150 nan 0.000 0.459 143 F N 1.481 121.469 119.950 0.064 0.000 2.308 143 F HA 0.472 4.998 4.527 -0.001 0.000 0.370 143 F C 0.339 176.234 175.800 0.158 0.000 1.100 143 F CA -0.363 57.698 58.000 0.103 0.000 1.108 143 F CB 0.866 39.942 39.000 0.127 0.000 1.293 143 F HN 0.134 nan 8.300 nan 0.000 0.478 144 S N 4.635 120.107 115.700 -0.380 0.000 2.671 144 S HA 0.591 5.060 4.470 -0.002 0.000 0.299 144 S C -2.456 171.606 174.600 -0.896 0.000 1.116 144 S CA -1.553 56.272 58.200 -0.625 0.000 0.912 144 S CB 2.044 65.055 63.200 -0.314 0.000 1.130 144 S HN 0.295 nan 8.310 nan 0.000 0.501 145 P HA -0.042 nan 4.420 nan 0.000 0.215 145 P C 1.675 178.767 177.300 -0.347 0.000 1.153 145 P CA 2.204 64.937 63.100 -0.612 0.000 0.853 145 P CB -0.271 31.165 31.700 -0.440 0.000 0.788 146 A N -0.543 122.110 122.820 -0.278 0.000 1.892 146 A HA -0.227 4.092 4.320 -0.002 0.000 0.218 146 A C 2.353 179.854 177.584 -0.137 0.000 1.188 146 A CA 2.332 54.268 52.037 -0.168 0.000 0.631 146 A CB -1.837 17.083 19.000 -0.134 0.000 0.822 146 A HN 0.044 nan 8.150 nan 0.000 0.447 147 V N -0.474 119.347 119.914 -0.156 0.000 2.295 147 V HA -0.239 3.880 4.120 -0.002 0.000 0.246 147 V C 2.486 178.550 176.094 -0.051 0.000 1.049 147 V CA 1.980 64.235 62.300 -0.076 0.000 1.024 147 V CB -0.842 30.965 31.823 -0.027 0.000 0.648 147 V HN 0.569 nan 8.190 nan 0.000 0.447 148 L N 0.899 122.048 121.223 -0.124 0.000 2.017 148 L HA -0.093 4.246 4.340 -0.002 0.000 0.208 148 L C 2.504 179.353 176.870 -0.034 0.000 1.073 148 L CA 2.358 57.172 54.840 -0.044 0.000 0.745 148 L CB -1.112 40.884 42.059 -0.106 0.000 0.894 148 L HN 0.242 nan 8.230 nan 0.000 0.432 149 A N -0.589 122.189 122.820 -0.070 0.000 1.940 149 A HA -0.240 4.079 4.320 -0.002 0.000 0.219 149 A C 2.343 179.909 177.584 -0.029 0.000 1.176 149 A CA 2.343 54.351 52.037 -0.049 0.000 0.631 149 A CB -1.188 17.773 19.000 -0.065 0.000 0.814 149 A HN 0.559 nan 8.150 nan 0.000 0.446 150 E N -0.046 120.136 120.200 -0.029 0.000 2.070 150 E HA -0.258 4.091 4.350 -0.002 0.000 0.197 150 E C 2.129 178.728 176.600 -0.001 0.000 1.004 150 E CA 1.705 58.096 56.400 -0.014 0.000 0.805 150 E CB -0.601 29.092 29.700 -0.011 0.000 0.744 150 E HN 0.544 nan 8.360 nan 0.000 0.451 151 R N -0.490 120.016 120.500 0.010 0.000 2.161 151 R HA 0.274 4.613 4.340 -0.002 0.000 0.213 151 R C 2.671 178.979 176.300 0.013 0.000 1.055 151 R CA 1.076 57.187 56.100 0.018 0.000 0.996 151 R CB -0.766 29.555 30.300 0.034 0.000 0.901 151 R HN 0.489 nan 8.270 nan 0.000 0.456 152 A N 1.386 124.211 122.820 0.008 0.000 1.865 152 A HA -0.174 4.145 4.320 -0.002 0.000 0.217 152 A C 2.344 179.929 177.584 0.001 0.000 1.191 152 A CA 2.304 54.344 52.037 0.005 0.000 0.623 152 A CB -0.877 18.122 19.000 -0.001 0.000 0.826 152 A HN 0.169 nan 8.150 nan 0.000 0.444 153 V N -2.321 117.592 119.914 -0.003 0.000 2.343 153 V HA -0.160 3.959 4.120 -0.002 0.000 0.247 153 V C 1.677 177.770 176.094 -0.001 0.000 1.051 153 V CA 2.144 64.442 62.300 -0.004 0.000 1.036 153 V CB -1.497 30.321 31.823 -0.007 0.000 0.654 153 V HN 0.314 nan 8.190 nan 0.000 0.451 154 K N 0.634 121.034 120.400 0.001 0.000 2.914 154 K HA 0.300 4.619 4.320 -0.002 0.000 0.246 154 K C 0.395 176.998 176.600 0.005 0.000 0.949 154 K CA 0.828 57.117 56.287 0.003 0.000 1.136 154 K CB -1.601 30.901 32.500 0.004 0.000 0.976 154 K HN 0.905 nan 8.250 nan 0.000 0.473 155 T N -1.966 112.591 114.554 0.004 0.000 2.907 155 T HA 0.113 4.462 4.350 -0.002 0.000 0.344 155 T C -0.158 174.544 174.700 0.004 0.000 1.675 155 T CA -0.638 61.465 62.100 0.005 0.000 1.076 155 T CB 1.550 70.424 68.868 0.009 0.000 1.483 155 T HN -0.040 nan 8.240 nan 0.000 0.487 156 K N 1.280 121.682 120.400 0.004 0.000 2.354 156 K HA 0.225 4.544 4.320 -0.002 0.000 0.194 156 K C 1.100 177.702 176.600 0.003 0.000 1.038 156 K CA 0.091 56.380 56.287 0.002 0.000 1.052 156 K CB -0.098 32.402 32.500 0.001 0.000 0.861 156 K HN 0.742 nan 8.250 nan 0.000 0.535 157 R N 1.501 122.004 120.500 0.006 0.000 2.784 157 R HA 0.191 4.530 4.340 -0.002 0.000 0.266 157 R C 0.343 176.648 176.300 0.008 0.000 1.044 157 R CA 0.277 56.381 56.100 0.008 0.000 1.151 157 R CB -0.117 30.190 30.300 0.012 0.000 1.037 157 R HN 0.140 nan 8.270 nan 0.000 0.478 158 S N 0.666 116.371 115.700 0.008 0.000 2.559 158 S HA -0.087 4.382 4.470 -0.002 0.000 0.282 158 S C 1.182 175.791 174.600 0.015 0.000 1.336 158 S CA -0.331 57.873 58.200 0.007 0.000 1.037 158 S CB 1.384 64.589 63.200 0.008 0.000 0.853 158 S HN 0.607 nan 8.310 nan 0.000 0.523 159 V N 2.389 122.311 119.914 0.014 0.000 2.594 159 V HA -0.156 3.963 4.120 -0.002 0.000 0.253 159 V C 2.494 178.608 176.094 0.034 0.000 1.069 159 V CA 2.413 64.725 62.300 0.021 0.000 1.082 159 V CB -0.942 30.892 31.823 0.018 0.000 0.680 159 V HN 1.057 nan 8.190 nan 0.000 0.469 160 K N 0.029 120.455 120.400 0.042 0.000 2.057 160 K HA -0.071 4.248 4.320 -0.002 0.000 0.206 160 K C 2.115 178.750 176.600 0.058 0.000 1.050 160 K CA 1.542 57.867 56.287 0.063 0.000 0.935 160 K CB -0.452 32.092 32.500 0.073 0.000 0.715 160 K HN 0.529 nan 8.250 nan 0.000 0.439 161 A N 1.167 124.013 122.820 0.044 0.000 1.930 161 A HA -0.120 4.199 4.320 -0.002 0.000 0.217 161 A C 2.037 179.644 177.584 0.038 0.000 1.175 161 A CA 1.260 53.322 52.037 0.040 0.000 0.627 161 A CB -0.587 18.431 19.000 0.030 0.000 0.815 161 A HN 0.399 nan 8.150 nan 0.000 0.443 162 L N -0.716 120.526 121.223 0.033 0.000 1.994 162 L HA -0.127 4.212 4.340 -0.002 0.000 0.208 162 L C 2.079 178.966 176.870 0.029 0.000 1.071 162 L CA 1.783 56.641 54.840 0.030 0.000 0.745 162 L CB -0.518 41.557 42.059 0.027 0.000 0.892 162 L HN 0.254 nan 8.230 nan 0.000 0.431 163 L N -0.697 120.541 121.223 0.025 0.000 2.191 163 L HA -0.132 4.207 4.340 -0.002 0.000 0.212 163 L C 2.234 179.133 176.870 0.047 0.000 1.103 163 L CA 1.426 56.266 54.840 -0.000 0.000 0.769 163 L CB -0.883 41.170 42.059 -0.010 0.000 0.908 163 L HN 0.275 nan 8.230 nan 0.000 0.438 164 L N -1.143 120.122 121.223 0.070 0.000 2.554 164 L HA -0.002 4.337 4.340 -0.002 0.000 0.226 164 L C 0.577 177.488 176.870 0.068 0.000 1.137 164 L CA 0.021 54.913 54.840 0.087 0.000 0.863 164 L CB -0.185 41.922 42.059 0.080 0.000 0.985 164 L HN 0.148 nan 8.230 nan 0.000 0.451 165 D N 0.324 120.756 120.400 0.052 0.000 2.352 165 D HA 0.008 4.647 4.640 -0.002 0.000 0.245 165 D C 1.260 177.591 176.300 0.051 0.000 1.224 165 D CA -0.211 53.817 54.000 0.046 0.000 0.879 165 D CB 1.315 42.138 40.800 0.038 0.000 1.057 165 D HN 0.289 nan 8.370 nan 0.000 0.491 166 C N 1.856 121.194 119.300 0.064 0.000 2.413 166 C HA -0.097 4.362 4.460 -0.002 0.000 0.292 166 C C 2.192 177.223 174.990 0.068 0.000 1.435 166 C CA 0.927 59.993 59.018 0.081 0.000 1.791 166 C CB -1.829 25.983 27.740 0.120 0.000 1.784 166 C HN 0.691 nan 8.230 nan 0.000 0.548 167 T N -1.653 112.934 114.554 0.054 0.000 3.054 167 T HA 0.062 4.411 4.350 -0.002 0.000 0.259 167 T C 1.489 176.214 174.700 0.042 0.000 1.092 167 T CA 1.272 63.399 62.100 0.045 0.000 1.121 167 T CB -0.382 68.508 68.868 0.037 0.000 0.912 167 T HN 0.412 nan 8.240 nan 0.000 0.489 168 V N 0.441 120.379 119.914 0.040 0.000 2.379 168 V HA 0.313 4.432 4.120 -0.002 0.000 0.243 168 V C 1.107 177.222 176.094 0.035 0.000 1.035 168 V CA 0.549 62.880 62.300 0.052 0.000 1.035 168 V CB 0.193 32.045 31.823 0.050 0.000 0.673 168 V HN 0.460 nan 8.190 nan 0.000 0.457 169 V N -0.994 118.895 119.914 -0.042 0.000 2.969 169 V HA 0.807 4.926 4.120 -0.002 0.000 0.304 169 V C -1.088 174.960 176.094 -0.077 0.000 1.192 169 V CA -0.377 61.803 62.300 -0.199 0.000 0.962 169 V CB 1.907 33.389 31.823 -0.567 0.000 1.045 169 V HN 0.325 nan 8.190 nan 0.000 0.428 170 A N 3.555 126.339 122.820 -0.059 0.000 2.310 170 A HA 0.724 5.044 4.320 -0.002 0.000 0.299 170 A C 1.250 178.878 177.584 0.074 0.000 1.147 170 A CA 0.435 52.496 52.037 0.040 0.000 0.818 170 A CB 0.847 19.878 19.000 0.050 0.000 1.096 170 A HN 2.562 nan 8.150 nan 0.000 0.495 171 G N 0.140 108.985 108.800 0.074 0.000 2.176 171 G HA2 -0.221 3.738 3.960 -0.002 0.000 0.253 171 G HA3 -0.221 3.738 3.960 -0.002 0.000 0.253 171 G C -0.082 174.797 174.900 -0.036 0.000 0.979 171 G CA 0.336 45.433 45.100 -0.005 0.000 0.641 171 G HN 0.633 nan 8.290 nan 0.000 0.530 172 F N 1.841 121.761 119.950 -0.049 0.000 2.411 172 F HA 0.607 5.133 4.527 -0.002 0.000 0.350 172 F C 1.141 176.958 175.800 0.028 0.000 1.114 172 F CA 0.466 58.466 58.000 0.000 0.000 1.135 172 F CB 1.572 40.566 39.000 -0.010 0.000 1.120 172 F HN 0.238 nan 8.300 nan 0.000 0.495 173 G N 2.419 111.296 108.800 0.129 0.000 3.016 173 G HA2 0.116 4.075 3.960 -0.002 0.000 0.270 173 G HA3 0.116 4.075 3.960 -0.002 0.000 0.270 173 G C 0.585 175.506 174.900 0.035 0.000 1.352 173 G CA -0.652 44.486 45.100 0.063 0.000 1.060 173 G HN 0.601 nan 8.290 nan 0.000 0.538 174 N N -1.099 117.592 118.700 -0.016 0.000 2.060 174 N HA -0.162 4.577 4.740 -0.002 0.000 0.195 174 N C 2.231 177.657 175.510 -0.140 0.000 1.028 174 N CA 1.307 54.356 53.050 -0.003 0.000 0.861 174 N CB -0.127 38.390 38.487 0.050 0.000 1.029 174 N HN 0.486 nan 8.380 nan 0.000 0.428 175 I N -0.059 120.192 120.570 -0.531 0.000 2.113 175 I HA -0.299 3.870 4.170 -0.002 0.000 0.238 175 I C 1.599 177.421 176.117 -0.491 0.000 1.070 175 I CA 1.403 62.171 61.300 -0.886 0.000 1.332 175 I CB -0.573 36.617 38.000 -1.350 0.000 1.044 175 I HN 0.232 nan 8.210 nan 0.000 0.402 176 Y N -0.164 120.075 120.300 -0.101 0.000 2.497 176 Y HA -0.114 4.435 4.550 -0.001 0.000 0.292 176 Y C 2.411 178.450 175.900 0.230 0.000 1.137 176 Y CA 0.257 58.364 58.100 0.011 0.000 1.285 176 Y CB -0.446 37.860 38.460 -0.257 0.000 0.991 176 Y HN -0.044 nan 8.280 nan 0.000 0.556 177 V N -0.015 120.087 119.914 0.313 0.000 2.283 177 V HA -0.243 3.876 4.120 -0.002 0.000 0.243 177 V C 1.647 177.904 176.094 0.271 0.000 1.039 177 V CA 2.016 64.508 62.300 0.320 0.000 1.016 177 V CB -0.433 31.533 31.823 0.239 0.000 0.650 177 V HN 0.296 nan 8.190 nan 0.000 0.449 178 D N -0.325 120.226 120.400 0.253 0.000 2.149 178 D HA -0.179 4.460 4.640 -0.002 0.000 0.198 178 D C 2.171 178.668 176.300 0.328 0.000 0.990 178 D CA 1.241 55.422 54.000 0.301 0.000 0.839 178 D CB -0.125 40.895 40.800 0.366 0.000 0.948 178 D HN 0.407 nan 8.370 nan 0.000 0.460 179 E N -0.021 120.366 120.200 0.313 0.000 2.106 179 E HA -0.033 4.316 4.350 -0.002 0.000 0.192 179 E C 1.982 178.834 176.600 0.419 0.000 0.984 179 E CA 0.821 57.455 56.400 0.389 0.000 0.806 179 E CB -0.034 29.905 29.700 0.399 0.000 0.750 179 E HN 0.000 nan 8.360 nan 0.000 0.458 180 S N -0.235 115.688 115.700 0.371 0.000 2.387 180 S HA -0.010 4.459 4.470 -0.002 0.000 0.226 180 S C 1.832 176.564 174.600 0.220 0.000 1.026 180 S CA 0.572 58.956 58.200 0.306 0.000 0.972 180 S CB -0.131 63.266 63.200 0.329 0.000 0.814 180 S HN 0.221 nan 8.310 nan 0.000 0.477 181 L N 0.040 121.399 121.223 0.227 0.000 2.093 181 L HA -0.064 4.275 4.340 -0.002 0.000 0.208 181 L C 2.212 179.183 176.870 0.167 0.000 1.085 181 L CA 1.240 56.182 54.840 0.170 0.000 0.755 181 L CB -0.464 41.702 42.059 0.178 0.000 0.904 181 L HN 0.308 nan 8.230 nan 0.000 0.435 182 F N 0.901 120.922 119.950 0.118 0.000 2.146 182 F HA -0.158 4.368 4.527 -0.001 0.000 0.298 182 F C 2.669 178.465 175.800 -0.007 0.000 1.096 182 F CA 1.372 59.418 58.000 0.076 0.000 1.275 182 F CB -0.201 38.859 39.000 0.100 0.000 1.008 182 F HN -0.160 nan 8.300 nan 0.000 0.480 183 R N 0.139 120.603 120.500 -0.061 0.000 2.152 183 R HA -0.059 4.280 4.340 -0.002 0.000 0.232 183 R C 2.086 178.272 176.300 -0.190 0.000 1.117 183 R CA 1.051 57.029 56.100 -0.204 0.000 0.981 183 R CB -0.643 29.687 30.300 0.050 0.000 0.870 183 R HN 0.401 nan 8.270 nan 0.000 0.451 184 A N -0.018 122.746 122.820 -0.093 0.000 2.275 184 A HA 0.238 4.557 4.320 -0.002 0.000 0.212 184 A C 1.248 178.772 177.584 -0.101 0.000 1.201 184 A CA 0.588 52.586 52.037 -0.066 0.000 0.843 184 A CB 0.159 19.159 19.000 -0.000 0.000 0.873 184 A HN 0.391 nan 8.150 nan 0.000 0.492 185 G N -0.383 108.312 108.800 -0.174 0.000 2.246 185 G HA2 -0.223 3.736 3.960 -0.002 0.000 0.273 185 G HA3 -0.223 3.736 3.960 -0.002 0.000 0.273 185 G C -0.093 174.772 174.900 -0.059 0.000 1.055 185 G CA 0.549 45.556 45.100 -0.156 0.000 0.851 185 G HN 0.512 nan 8.290 nan 0.000 0.500 186 I N 0.009 120.568 120.570 -0.018 0.000 2.433 186 I HA 0.399 4.568 4.170 -0.002 0.000 0.292 186 I C 0.777 176.906 176.117 0.019 0.000 1.001 186 I CA -1.127 60.173 61.300 0.001 0.000 1.119 186 I CB 1.731 39.736 38.000 0.008 0.000 1.289 186 I HN -0.074 nan 8.210 nan 0.000 0.438 187 L N 8.050 129.261 121.223 -0.020 0.000 2.410 187 L HA 0.160 4.499 4.340 -0.002 0.000 0.273 187 L C -1.058 175.774 176.870 -0.063 0.000 1.144 187 L CA -1.191 53.599 54.840 -0.083 0.000 0.863 187 L CB 0.660 42.631 42.059 -0.147 0.000 1.140 187 L HN 0.424 nan 8.230 nan 0.000 0.463 188 P HA -0.127 nan 4.420 nan 0.000 0.222 188 P C 1.136 178.419 177.300 -0.029 0.000 1.147 188 P CA 1.082 64.181 63.100 -0.002 0.000 0.790 188 P CB 0.260 31.994 31.700 0.056 0.000 0.780 189 G N -0.392 108.356 108.800 -0.087 0.000 2.813 189 G HA2 -0.055 3.904 3.960 -0.002 0.000 0.209 189 G HA3 -0.055 3.904 3.960 -0.002 0.000 0.209 189 G C 0.898 175.770 174.900 -0.047 0.000 1.150 189 G CA -0.260 44.800 45.100 -0.066 0.000 0.785 189 G HN 0.140 nan 8.290 nan 0.000 0.535 190 R N 0.820 121.292 120.500 -0.047 0.000 2.638 190 R HA 0.078 4.417 4.340 -0.002 0.000 0.268 190 R C -2.575 173.715 176.300 -0.017 0.000 1.006 190 R CA -1.088 54.994 56.100 -0.031 0.000 1.088 190 R CB -0.052 30.233 30.300 -0.025 0.000 0.950 190 R HN 0.065 nan 8.270 nan 0.000 0.419 191 P HA 0.049 nan 4.420 nan 0.000 0.276 191 P C 0.123 177.421 177.300 -0.004 0.000 1.230 191 P CA 0.183 63.279 63.100 -0.007 0.000 0.776 191 P CB 0.850 32.546 31.700 -0.007 0.000 0.888 192 A N 4.207 127.028 122.820 0.001 0.000 1.997 192 A HA -0.260 4.059 4.320 -0.002 0.000 0.221 192 A C 2.040 179.624 177.584 -0.000 0.000 1.172 192 A CA 2.470 54.509 52.037 0.004 0.000 0.645 192 A CB -1.547 17.458 19.000 0.008 0.000 0.813 192 A HN 0.555 nan 8.150 nan 0.000 0.454 193 A N 0.056 122.875 122.820 -0.002 0.000 1.929 193 A HA 0.016 4.335 4.320 -0.002 0.000 0.216 193 A C 2.417 179.996 177.584 -0.007 0.000 1.176 193 A CA 1.841 53.875 52.037 -0.005 0.000 0.628 193 A CB -0.922 18.076 19.000 -0.004 0.000 0.816 193 A HN 1.075 nan 8.150 nan 0.000 0.444 194 S N -0.333 115.362 115.700 -0.008 0.000 2.420 194 S HA -0.054 4.415 4.470 -0.002 0.000 0.237 194 S C 0.662 175.256 174.600 -0.011 0.000 1.023 194 S CA 0.452 58.646 58.200 -0.010 0.000 0.991 194 S CB -0.841 62.352 63.200 -0.011 0.000 0.792 194 S HN 0.205 nan 8.310 nan 0.000 0.488 195 L N 3.050 124.267 121.223 -0.010 0.000 2.483 195 L HA 0.270 4.609 4.340 -0.002 0.000 0.276 195 L C 0.967 177.829 176.870 -0.014 0.000 1.213 195 L CA 0.404 55.238 54.840 -0.011 0.000 0.843 195 L CB 0.364 42.418 42.059 -0.008 0.000 1.107 195 L HN 0.494 nan 8.230 nan 0.000 0.487 196 S N 0.513 116.204 115.700 -0.016 0.000 2.767 196 S HA 0.692 5.161 4.470 -0.002 0.000 0.300 196 S C 1.171 175.758 174.600 -0.023 0.000 1.123 196 S CA -0.123 58.066 58.200 -0.018 0.000 0.992 196 S CB 0.878 64.068 63.200 -0.017 0.000 1.138 196 S HN 0.706 nan 8.310 nan 0.000 0.550 197 S N 0.522 116.207 115.700 -0.025 0.000 2.368 197 S HA -0.094 4.375 4.470 -0.002 0.000 0.225 197 S C 1.915 176.497 174.600 -0.031 0.000 1.030 197 S CA 1.820 60.001 58.200 -0.032 0.000 0.999 197 S CB -0.840 62.341 63.200 -0.032 0.000 0.844 197 S HN 0.650 nan 8.310 nan 0.000 0.459 198 K N 0.617 121.002 120.400 -0.025 0.000 2.057 198 K HA -0.017 4.302 4.320 -0.002 0.000 0.206 198 K C 2.020 178.608 176.600 -0.019 0.000 1.050 198 K CA 1.477 57.751 56.287 -0.022 0.000 0.935 198 K CB -0.634 31.854 32.500 -0.019 0.000 0.715 198 K HN 0.760 nan 8.250 nan 0.000 0.439 199 E N -0.109 120.080 120.200 -0.018 0.000 2.077 199 E HA -0.117 4.232 4.350 -0.002 0.000 0.193 199 E C 2.075 178.670 176.600 -0.009 0.000 0.989 199 E CA 1.479 57.870 56.400 -0.014 0.000 0.800 199 E CB -0.136 29.556 29.700 -0.014 0.000 0.746 199 E HN 0.313 nan 8.360 nan 0.000 0.452 200 I N 1.269 121.829 120.570 -0.017 0.000 2.179 200 I HA -0.229 3.940 4.170 -0.002 0.000 0.242 200 I C 2.750 178.858 176.117 -0.015 0.000 1.088 200 I CA 1.855 63.142 61.300 -0.020 0.000 1.357 200 I CB -1.507 36.468 38.000 -0.042 0.000 1.051 200 I HN 0.178 nan 8.210 nan 0.000 0.409 201 E N 0.893 121.077 120.200 -0.027 0.000 2.204 201 E HA -0.248 4.101 4.350 -0.002 0.000 0.194 201 E C 2.268 178.890 176.600 0.037 0.000 0.989 201 E CA 1.356 57.746 56.400 -0.016 0.000 0.824 201 E CB -0.654 29.024 29.700 -0.037 0.000 0.756 201 E HN 0.376 nan 8.360 nan 0.000 0.477 202 R N -0.491 120.021 120.500 0.020 0.000 2.057 202 R HA 0.048 4.387 4.340 -0.002 0.000 0.229 202 R C 2.271 178.593 176.300 0.038 0.000 1.136 202 R CA 1.348 57.460 56.100 0.021 0.000 0.952 202 R CB -0.779 29.520 30.300 -0.001 0.000 0.848 202 R HN 0.417 nan 8.270 nan 0.000 0.430 203 L N 0.199 121.445 121.223 0.039 0.000 2.013 203 L HA -0.199 4.140 4.340 -0.002 0.000 0.212 203 L C 2.131 179.041 176.870 0.066 0.000 1.073 203 L CA 2.505 57.375 54.840 0.049 0.000 0.753 203 L CB -0.987 41.096 42.059 0.040 0.000 0.890 203 L HN 0.450 nan 8.230 nan 0.000 0.432 204 H N -0.676 118.380 119.070 -0.025 0.000 2.319 204 H HA -0.213 4.342 4.556 -0.001 0.000 0.299 204 H C 2.245 177.589 175.328 0.026 0.000 1.092 204 H CA 2.231 58.254 56.048 -0.042 0.000 1.302 204 H CB -0.010 29.648 29.762 -0.173 0.000 1.373 204 H HN 0.565 nan 8.280 nan 0.000 0.497 205 E N -0.337 119.896 120.200 0.054 0.000 2.038 205 E HA -0.202 4.147 4.350 -0.002 0.000 0.195 205 E C 2.015 178.623 176.600 0.014 0.000 1.000 205 E CA 1.528 57.946 56.400 0.029 0.000 0.803 205 E CB 0.115 29.849 29.700 0.057 0.000 0.750 205 E HN 0.544 nan 8.360 nan 0.000 0.448 206 E N -0.095 120.132 120.200 0.045 0.000 2.152 206 E HA -0.154 4.195 4.350 -0.002 0.000 0.192 206 E C 2.110 178.792 176.600 0.137 0.000 0.983 206 E CA 0.843 57.296 56.400 0.088 0.000 0.818 206 E CB -0.173 29.582 29.700 0.092 0.000 0.758 206 E HN 0.451 nan 8.360 nan 0.000 0.467 207 M N 0.253 119.928 119.600 0.125 0.000 2.067 207 M HA -0.150 4.329 4.480 -0.002 0.000 0.260 207 M C 2.434 178.897 176.300 0.272 0.000 1.069 207 M CA 1.222 56.678 55.300 0.259 0.000 1.117 207 M CB -0.409 32.222 32.600 0.051 0.000 1.334 207 M HN -0.062 nan 8.290 nan 0.000 0.407 208 V N 0.466 120.429 119.914 0.082 0.000 2.332 208 V HA -0.269 3.850 4.120 -0.002 0.000 0.248 208 V C 2.611 178.722 176.094 0.029 0.000 1.055 208 V CA 2.047 64.369 62.300 0.037 0.000 1.038 208 V CB -1.276 30.502 31.823 -0.074 0.000 0.651 208 V HN 0.528 nan 8.190 nan 0.000 0.450 209 A N -0.525 122.323 122.820 0.047 0.000 1.872 209 A HA -0.176 4.143 4.320 -0.002 0.000 0.214 209 A C 2.403 180.022 177.584 0.059 0.000 1.187 209 A CA 2.296 54.366 52.037 0.056 0.000 0.614 209 A CB -0.941 18.109 19.000 0.083 0.000 0.826 209 A HN 0.476 nan 8.150 nan 0.000 0.442 210 T N 0.192 114.810 114.554 0.105 0.000 2.622 210 T HA -0.154 4.195 4.350 -0.002 0.000 0.266 210 T C 1.827 176.366 174.700 -0.268 0.000 1.047 210 T CA 1.731 63.890 62.100 0.098 0.000 1.159 210 T CB -0.386 68.632 68.868 0.250 0.000 0.863 210 T HN 0.269 nan 8.240 nan 0.000 0.422 211 I N 1.350 121.730 120.570 -0.317 0.000 2.208 211 I HA -0.103 4.066 4.170 -0.002 0.000 0.245 211 I C 2.515 178.370 176.117 -0.436 0.000 1.097 211 I CA 1.275 62.217 61.300 -0.598 0.000 1.363 211 I CB -0.944 36.767 38.000 -0.482 0.000 1.051 211 I HN 0.317 nan 8.210 nan 0.000 0.413 212 G N -0.555 108.111 108.800 -0.224 0.000 2.459 212 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.217 212 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.217 212 G C 1.549 176.355 174.900 -0.156 0.000 1.183 212 G CA 0.870 45.880 45.100 -0.151 0.000 0.776 212 G HN 0.476 nan 8.290 nan 0.000 0.552 213 E N 0.671 120.802 120.200 -0.115 0.000 2.153 213 E HA -0.030 4.319 4.350 -0.002 0.000 0.194 213 E C 2.889 179.400 176.600 -0.148 0.000 0.988 213 E CA 0.665 57.050 56.400 -0.025 0.000 0.811 213 E CB -0.196 29.627 29.700 0.204 0.000 0.746 213 E HN 0.418 nan 8.360 nan 0.000 0.466 214 A N 1.363 123.829 122.820 -0.589 0.000 1.865 214 A HA -0.206 4.113 4.320 -0.002 0.000 0.217 214 A C 2.625 179.999 177.584 -0.349 0.000 1.191 214 A CA 2.047 53.596 52.037 -0.813 0.000 0.623 214 A CB -1.145 17.086 19.000 -1.281 0.000 0.826 214 A HN 0.239 nan 8.150 nan 0.000 0.444 215 V N -2.469 117.256 119.914 -0.314 0.000 2.407 215 V HA -0.281 3.838 4.120 -0.002 0.000 0.248 215 V C 2.315 178.360 176.094 -0.082 0.000 1.055 215 V CA 2.279 64.472 62.300 -0.178 0.000 1.049 215 V CB -1.139 30.584 31.823 -0.167 0.000 0.662 215 V HN 0.509 nan 8.190 nan 0.000 0.455 216 M N 0.040 119.599 119.600 -0.068 0.000 2.549 216 M HA -0.054 4.425 4.480 -0.002 0.000 0.260 216 M C 1.748 178.067 176.300 0.033 0.000 1.076 216 M CA 1.316 56.608 55.300 -0.013 0.000 1.090 216 M CB -0.235 32.360 32.600 -0.008 0.000 1.418 216 M HN 0.352 nan 8.290 nan 0.000 0.486 217 K N -0.683 119.751 120.400 0.057 0.000 2.374 217 K HA 0.376 4.695 4.320 -0.002 0.000 0.202 217 K C 0.961 177.641 176.600 0.133 0.000 1.040 217 K CA 0.559 56.928 56.287 0.136 0.000 1.085 217 K CB 0.496 33.159 32.500 0.272 0.000 0.873 217 K HN 0.630 nan 8.250 nan 0.000 0.539 218 G N 0.458 109.310 108.800 0.086 0.000 2.143 218 G HA2 -0.055 3.904 3.960 -0.002 0.000 0.249 218 G HA3 -0.055 3.904 3.960 -0.002 0.000 0.249 218 G C 0.578 175.601 174.900 0.205 0.000 0.981 218 G CA 0.133 45.305 45.100 0.120 0.000 0.665 218 G HN 1.216 nan 8.290 nan 0.000 0.528 219 G N -1.775 107.097 108.800 0.120 0.000 2.685 219 G HA2 0.321 4.280 3.960 -0.002 0.000 0.387 219 G HA3 0.321 4.280 3.960 -0.002 0.000 0.387 219 G C -0.249 174.784 174.900 0.221 0.000 1.324 219 G CA 0.143 45.300 45.100 0.095 0.000 0.878 219 G HN 1.644 nan 8.290 nan 0.000 0.527 220 S N 0.248 116.038 115.700 0.151 0.000 2.566 220 S HA 0.632 5.101 4.470 -0.002 0.000 0.324 220 S C 0.110 174.804 174.600 0.157 0.000 1.081 220 S CA -0.216 58.087 58.200 0.173 0.000 1.105 220 S CB 1.594 64.873 63.200 0.132 0.000 0.981 220 S HN 0.849 nan 8.310 nan 0.000 0.464 221 T N 3.082 117.753 114.554 0.196 0.000 2.794 221 T HA 0.231 4.580 4.350 -0.002 0.000 0.304 221 T C 1.363 176.108 174.700 0.075 0.000 0.973 221 T CA -0.422 61.797 62.100 0.198 0.000 0.972 221 T CB 0.332 69.275 68.868 0.126 0.000 0.952 221 T HN 0.555 nan 8.240 nan 0.000 0.509 222 V N 0.216 120.178 119.914 0.080 0.000 3.621 222 V HA 0.506 4.626 4.120 -0.002 0.000 0.263 222 V C 1.685 177.814 176.094 0.059 0.000 1.272 222 V CA 0.689 63.029 62.300 0.067 0.000 1.080 222 V CB -0.355 31.548 31.823 0.133 0.000 0.816 222 V HN 0.710 nan 8.190 nan 0.000 0.451 223 R N 0.731 121.268 120.500 0.062 0.000 3.730 223 R HA 0.286 4.625 4.340 -0.002 0.000 0.089 223 R C 1.558 177.876 176.300 0.029 0.000 0.744 223 R CA 1.084 57.207 56.100 0.039 0.000 1.870 223 R CB -0.498 29.825 30.300 0.038 0.000 1.596 223 R HN 0.858 nan 8.270 nan 0.000 0.447 224 T N -2.814 111.770 114.554 0.050 0.000 3.604 224 T HA 0.421 4.770 4.350 -0.002 0.000 0.305 224 T C -0.473 174.271 174.700 0.075 0.000 0.978 224 T CA -0.188 61.930 62.100 0.030 0.000 0.999 224 T CB -0.749 68.115 68.868 -0.006 0.000 1.204 224 T HN 0.538 nan 8.240 nan 0.000 0.476 225 Y N 2.227 122.519 120.300 -0.014 0.000 2.352 225 Y HA 0.687 5.236 4.550 -0.001 0.000 0.339 225 Y C -0.685 175.217 175.900 0.003 0.000 0.992 225 Y CA -0.913 57.183 58.100 -0.006 0.000 1.100 225 Y CB 1.623 40.082 38.460 -0.003 0.000 1.192 225 Y HN 0.341 nan 8.280 nan 0.000 0.458 226 V N 2.381 121.727 119.914 -0.946 0.000 3.206 226 V HA 0.621 4.740 4.120 -0.002 0.000 0.305 226 V C -1.253 174.387 176.094 -0.756 0.000 1.257 226 V CA -1.154 60.668 62.300 -0.797 0.000 1.057 226 V CB 1.610 33.248 31.823 -0.309 0.000 1.075 226 V HN 0.957 nan 8.190 nan 0.000 0.443 227 N N -0.560 117.893 118.700 -0.410 0.000 2.379 227 N HA 0.257 4.997 4.740 -0.002 0.000 0.260 227 N C 0.911 176.389 175.510 -0.054 0.000 1.254 227 N CA 0.248 53.209 53.050 -0.149 0.000 0.958 227 N CB 0.383 38.840 38.487 -0.051 0.000 1.208 227 N HN 0.799 nan 8.380 nan 0.000 0.532 228 T N -1.550 113.025 114.554 0.035 0.000 2.996 228 T HA -0.146 4.203 4.350 -0.002 0.000 0.271 228 T C 0.881 175.608 174.700 0.045 0.000 1.126 228 T CA 1.304 63.449 62.100 0.076 0.000 1.103 228 T CB -0.348 68.588 68.868 0.115 0.000 0.870 228 T HN 0.479 nan 8.240 nan 0.000 0.528 229 Q N -0.535 119.272 119.800 0.011 0.000 2.280 229 Q HA 0.377 4.716 4.340 -0.002 0.000 0.201 229 Q C 1.485 177.476 176.000 -0.015 0.000 0.890 229 Q CA 0.585 56.391 55.803 0.006 0.000 0.947 229 Q CB 0.026 28.765 28.738 0.003 0.000 1.081 229 Q HN 0.530 nan 8.270 nan 0.000 0.502 230 G N 0.356 109.133 108.800 -0.039 0.000 2.155 230 G HA2 -0.321 3.638 3.960 -0.002 0.000 0.257 230 G HA3 -0.321 3.638 3.960 -0.002 0.000 0.257 230 G C -0.293 174.561 174.900 -0.077 0.000 0.983 230 G CA 0.421 45.485 45.100 -0.061 0.000 0.676 230 G HN 0.410 nan 8.290 nan 0.000 0.528 231 E N 0.263 120.415 120.200 -0.080 0.000 2.343 231 E HA 0.594 4.943 4.350 -0.002 0.000 0.269 231 E C 0.602 177.132 176.600 -0.116 0.000 1.047 231 E CA 0.024 56.383 56.400 -0.067 0.000 0.874 231 E CB 1.160 30.839 29.700 -0.036 0.000 1.033 231 E HN 0.588 nan 8.360 nan 0.000 0.409 232 A N 2.157 124.935 122.820 -0.069 0.000 2.310 232 A HA 0.585 4.904 4.320 -0.002 0.000 0.299 232 A C 0.541 178.129 177.584 0.008 0.000 1.147 232 A CA -0.090 51.908 52.037 -0.064 0.000 0.818 232 A CB 0.890 19.879 19.000 -0.019 0.000 1.096 232 A HN 0.667 nan 8.150 nan 0.000 0.495 233 G N -0.201 108.640 108.800 0.069 0.000 2.525 233 G HA2 0.399 4.358 3.960 -0.002 0.000 0.276 233 G HA3 0.399 4.358 3.960 -0.002 0.000 0.276 233 G C 0.719 175.687 174.900 0.113 0.000 1.388 233 G CA 0.706 45.900 45.100 0.156 0.000 1.050 233 G HN 1.486 nan 8.290 nan 0.000 0.520 234 T N -4.450 110.193 114.554 0.148 0.000 3.252 234 T HA 0.100 4.449 4.350 -0.002 0.000 0.295 234 T C 1.230 176.013 174.700 0.139 0.000 0.897 234 T CA -0.105 62.059 62.100 0.107 0.000 0.905 234 T CB -0.305 68.705 68.868 0.238 0.000 1.202 234 T HN 0.259 nan 8.240 nan 0.000 0.592 235 F N 3.290 123.294 119.950 0.091 0.000 2.502 235 F HA 0.044 4.570 4.527 -0.002 0.000 0.298 235 F C 2.513 178.343 175.800 0.050 0.000 1.111 235 F CA 1.020 59.136 58.000 0.193 0.000 1.445 235 F CB 0.191 39.292 39.000 0.170 0.000 1.081 235 F HN 0.176 nan 8.300 nan 0.000 0.558 236 Q N -0.657 119.104 119.800 -0.065 0.000 2.437 236 Q HA -0.201 4.138 4.340 -0.002 0.000 0.210 236 Q C 0.899 176.703 176.000 -0.328 0.000 0.972 236 Q CA 1.429 57.121 55.803 -0.185 0.000 0.903 236 Q CB -1.091 27.536 28.738 -0.185 0.000 0.967 236 Q HN 0.501 nan 8.270 nan 0.000 0.486 237 H N -0.061 118.848 119.070 -0.269 0.000 2.548 237 H HA 0.118 4.673 4.556 -0.002 0.000 0.265 237 H C 0.534 175.477 175.328 -0.641 0.000 0.969 237 H CA 0.607 56.402 56.048 -0.421 0.000 1.155 237 H CB 0.278 29.758 29.762 -0.470 0.000 1.394 237 H HN 0.463 nan 8.280 nan 0.000 0.570 238 H N 0.056 118.897 119.070 -0.382 0.000 2.505 238 H HA 0.228 4.784 4.556 -0.001 0.000 0.286 238 H C 0.349 175.247 175.328 -0.717 0.000 1.072 238 H CA -0.120 55.556 56.048 -0.620 0.000 1.141 238 H CB 0.916 30.156 29.762 -0.869 0.000 1.550 238 H HN 0.121 nan 8.280 nan 0.000 0.547 239 L N 0.830 121.810 121.223 -0.405 0.000 2.331 239 L HA 0.063 4.402 4.340 -0.002 0.000 0.278 239 L C 0.890 177.590 176.870 -0.283 0.000 1.106 239 L CA -0.309 54.389 54.840 -0.237 0.000 0.824 239 L CB 0.824 42.828 42.059 -0.092 0.000 1.142 239 L HN 0.109 nan 8.230 nan 0.000 0.443 240 Y N 2.023 122.250 120.300 -0.122 0.000 2.301 240 Y HA -0.080 4.469 4.550 -0.001 0.000 0.295 240 Y C 1.817 177.470 175.900 -0.411 0.000 1.119 240 Y CA 1.216 59.134 58.100 -0.304 0.000 1.162 240 Y CB 0.206 38.379 38.460 -0.478 0.000 1.046 240 Y HN 0.518 nan 8.280 nan 0.000 0.538 241 V N -4.742 115.094 119.914 -0.129 0.000 3.137 241 V HA 0.180 4.299 4.120 -0.002 0.000 0.236 241 V C 0.266 176.284 176.094 -0.127 0.000 1.260 241 V CA -0.300 61.923 62.300 -0.129 0.000 1.244 241 V CB -1.033 30.755 31.823 -0.059 0.000 1.016 241 V HN 0.074 nan 8.190 nan 0.000 0.477 242 Y N 3.929 124.070 120.300 -0.266 0.000 2.802 242 Y HA 0.397 4.946 4.550 -0.002 0.000 0.333 242 Y C 1.419 176.982 175.900 -0.562 0.000 1.244 242 Y CA 1.329 59.050 58.100 -0.632 0.000 1.558 242 Y CB -0.012 38.213 38.460 -0.392 0.000 1.233 242 Y HN 0.744 nan 8.280 nan 0.000 0.547 243 G N 5.212 113.136 108.800 -1.460 0.000 2.155 243 G HA2 -0.338 3.621 3.960 -0.002 0.000 0.257 243 G HA3 -0.338 3.621 3.960 -0.002 0.000 0.257 243 G C 0.822 175.551 174.900 -0.286 0.000 0.983 243 G CA 0.456 45.128 45.100 -0.713 0.000 0.676 243 G HN 0.707 nan 8.290 nan 0.000 0.528 244 R N 0.367 120.745 120.500 -0.204 0.000 2.586 244 R HA 0.142 4.481 4.340 -0.002 0.000 0.336 244 R C 0.907 177.162 176.300 -0.075 0.000 1.060 244 R CA -0.091 55.937 56.100 -0.119 0.000 1.079 244 R CB 0.293 30.518 30.300 -0.124 0.000 1.317 244 R HN 0.670 nan 8.270 nan 0.000 0.568 245 Q N 0.563 120.340 119.800 -0.037 0.000 2.315 245 Q HA 0.051 4.390 4.340 -0.002 0.000 0.289 245 Q C 0.737 176.698 176.000 -0.063 0.000 1.044 245 Q CA 1.270 57.039 55.803 -0.057 0.000 0.920 245 Q CB 0.707 29.411 28.738 -0.057 0.000 1.214 245 Q HN 0.364 nan 8.270 nan 0.000 0.392 246 G N 2.739 111.498 108.800 -0.069 0.000 2.199 246 G HA2 -0.235 3.724 3.960 -0.002 0.000 0.254 246 G HA3 -0.235 3.724 3.960 -0.002 0.000 0.254 246 G C -0.107 174.765 174.900 -0.047 0.000 0.982 246 G CA 0.156 45.224 45.100 -0.053 0.000 0.632 246 G HN 0.678 nan 8.290 nan 0.000 0.529 247 N N 1.810 120.478 118.700 -0.053 0.000 2.456 247 N HA 0.480 5.219 4.740 -0.002 0.000 0.296 247 N C -2.641 172.844 175.510 -0.042 0.000 1.102 247 N CA -1.288 51.734 53.050 -0.047 0.000 0.924 247 N CB 1.995 40.449 38.487 -0.055 0.000 1.186 247 N HN 0.128 nan 8.380 nan 0.000 0.492 248 P HA -0.037 nan 4.420 nan 0.000 0.268 248 P C 0.361 177.655 177.300 -0.010 0.000 1.204 248 P CA -0.208 62.884 63.100 -0.013 0.000 0.768 248 P CB 0.451 32.149 31.700 -0.003 0.000 0.842 249 C N 4.953 124.257 119.300 0.007 0.000 2.611 249 C HA 0.031 4.491 4.460 -0.002 0.000 0.416 249 C C 2.071 177.101 174.990 0.066 0.000 1.366 249 C CA 0.055 59.088 59.018 0.024 0.000 1.761 249 C CB -1.103 26.686 27.740 0.083 0.000 2.619 249 C HN 0.592 nan 8.230 nan 0.000 0.606 250 K N 2.569 123.024 120.400 0.092 0.000 2.442 250 K HA -0.093 4.227 4.320 -0.002 0.000 0.198 250 K C 2.213 178.928 176.600 0.191 0.000 1.042 250 K CA 1.070 57.435 56.287 0.130 0.000 0.958 250 K CB 0.078 32.661 32.500 0.137 0.000 0.766 250 K HN 0.747 nan 8.250 nan 0.000 0.474 251 R N 0.061 120.702 120.500 0.235 0.000 2.164 251 R HA -0.018 4.321 4.340 -0.002 0.000 0.198 251 R C 2.079 178.463 176.300 0.139 0.000 1.028 251 R CA 1.168 57.395 56.100 0.211 0.000 1.083 251 R CB 0.217 30.678 30.300 0.268 0.000 1.026 251 R HN 0.346 nan 8.270 nan 0.000 0.514 252 C N -2.005 117.377 119.300 0.137 0.000 3.403 252 C HA 0.564 5.023 4.460 -0.002 0.000 0.317 252 C C 1.454 176.488 174.990 0.072 0.000 1.346 252 C CA 0.235 59.310 59.018 0.095 0.000 1.743 252 C CB 0.463 28.263 27.740 0.099 0.000 2.308 252 C HN 0.670 nan 8.230 nan 0.000 0.675 253 G N 1.238 110.080 108.800 0.070 0.000 2.234 253 G HA2 -0.216 3.743 3.960 -0.002 0.000 0.260 253 G HA3 -0.216 3.743 3.960 -0.002 0.000 0.260 253 G C 0.111 175.032 174.900 0.035 0.000 0.987 253 G CA 0.606 45.733 45.100 0.044 0.000 0.625 253 G HN 0.695 nan 8.290 nan 0.000 0.532 254 T N 3.636 118.218 114.554 0.047 0.000 2.888 254 T HA 0.451 4.800 4.350 -0.002 0.000 0.301 254 T C -2.045 172.664 174.700 0.015 0.000 1.001 254 T CA -0.274 61.848 62.100 0.036 0.000 1.147 254 T CB 1.370 70.270 68.868 0.055 0.000 0.931 254 T HN 0.132 nan 8.240 nan 0.000 0.541 255 P HA 0.072 nan 4.420 nan 0.000 0.264 255 P C -0.135 177.127 177.300 -0.062 0.000 1.193 255 P CA -0.365 62.717 63.100 -0.031 0.000 0.763 255 P CB 0.250 31.932 31.700 -0.030 0.000 0.810 256 I N 3.272 123.790 120.570 -0.087 0.000 2.588 256 I HA 0.089 4.258 4.170 -0.002 0.000 0.283 256 I C 1.108 177.098 176.117 -0.211 0.000 1.119 256 I CA 0.241 61.452 61.300 -0.148 0.000 1.419 256 I CB -0.404 37.522 38.000 -0.124 0.000 1.394 256 I HN 0.403 nan 8.210 nan 0.000 0.562 257 E N 4.971 124.925 120.200 -0.411 0.000 2.212 257 E HA 0.448 4.797 4.350 -0.002 0.000 0.270 257 E C -0.559 175.754 176.600 -0.478 0.000 0.956 257 E CA -0.941 55.196 56.400 -0.440 0.000 0.825 257 E CB 2.477 31.892 29.700 -0.475 0.000 1.167 257 E HN 0.338 nan 8.360 nan 0.000 0.400 258 K N 1.640 121.880 120.400 -0.267 0.000 2.426 258 K HA 0.377 4.696 4.320 -0.002 0.000 0.254 258 K C -1.079 175.458 176.600 -0.106 0.000 0.936 258 K CA -0.276 55.861 56.287 -0.250 0.000 0.801 258 K CB 1.419 33.754 32.500 -0.275 0.000 1.139 258 K HN 0.683 nan 8.250 nan 0.000 0.424 259 T N -1.350 113.185 114.554 -0.032 0.000 2.716 259 T HA 0.489 4.838 4.350 -0.002 0.000 0.286 259 T C -0.881 173.819 174.700 0.001 0.000 1.052 259 T CA -0.772 61.346 62.100 0.028 0.000 1.024 259 T CB 1.326 70.271 68.868 0.127 0.000 1.349 259 T HN 0.150 nan 8.240 nan 0.000 0.525 260 V N 1.237 121.160 119.914 0.017 0.000 2.370 260 V HA 0.689 4.808 4.120 -0.002 0.000 0.283 260 V C -0.677 175.433 176.094 0.027 0.000 1.023 260 V CA -0.522 61.788 62.300 0.016 0.000 0.857 260 V CB 1.135 32.966 31.823 0.013 0.000 0.985 260 V HN 0.821 nan 8.190 nan 0.000 0.443 261 V N 3.548 123.483 119.914 0.036 0.000 2.760 261 V HA 0.720 4.839 4.120 -0.002 0.000 0.309 261 V C 0.500 176.618 176.094 0.040 0.000 1.077 261 V CA -0.137 62.183 62.300 0.034 0.000 0.910 261 V CB 1.638 33.483 31.823 0.036 0.000 1.008 261 V HN 1.256 nan 8.190 nan 0.000 0.424 262 A N 3.531 126.370 122.820 0.032 0.000 2.783 262 A HA 0.025 4.344 4.320 -0.002 0.000 0.292 262 A C 1.732 179.337 177.584 0.035 0.000 1.495 262 A CA 1.458 53.516 52.037 0.033 0.000 0.787 262 A CB -1.612 17.413 19.000 0.042 0.000 1.017 262 A HN 2.796 nan 8.150 nan 0.000 0.516 263 G N -2.402 106.416 108.800 0.031 0.000 2.166 263 G HA2 -0.281 3.678 3.960 -0.002 0.000 0.260 263 G HA3 -0.281 3.678 3.960 -0.002 0.000 0.260 263 G C 0.128 175.052 174.900 0.040 0.000 0.986 263 G CA 1.218 46.337 45.100 0.031 0.000 0.683 263 G HN 1.441 nan 8.290 nan 0.000 0.527 264 R N -0.731 119.800 120.500 0.051 0.000 2.808 264 R HA 0.584 4.923 4.340 -0.002 0.000 0.272 264 R C 0.564 176.903 176.300 0.065 0.000 0.995 264 R CA -0.600 55.541 56.100 0.068 0.000 0.917 264 R CB 1.120 31.475 30.300 0.090 0.000 1.217 264 R HN 0.401 nan 8.270 nan 0.000 0.471 265 G N 0.869 109.714 108.800 0.075 0.000 2.305 265 G HA2 0.172 4.131 3.960 -0.002 0.000 0.243 265 G HA3 0.172 4.131 3.960 -0.002 0.000 0.243 265 G C -0.547 174.356 174.900 0.006 0.000 1.288 265 G CA 0.393 45.499 45.100 0.010 0.000 0.901 265 G HN 0.370 nan 8.290 nan 0.000 0.516 266 T N 2.260 116.710 114.554 -0.174 0.000 2.881 266 T HA 0.501 4.850 4.350 -0.002 0.000 0.290 266 T C -0.919 173.633 174.700 -0.247 0.000 1.000 266 T CA -0.504 61.576 62.100 -0.033 0.000 0.978 266 T CB 1.415 70.349 68.868 0.110 0.000 0.997 266 T HN 0.645 nan 8.240 nan 0.000 0.443 267 H N 1.798 120.978 119.070 0.183 0.000 2.572 267 H HA 0.725 5.280 4.556 -0.002 0.000 0.359 267 H C -0.742 174.703 175.328 0.195 0.000 1.134 267 H CA -0.808 55.282 56.048 0.069 0.000 1.187 267 H CB 1.223 30.978 29.762 -0.013 0.000 1.597 267 H HN 0.808 nan 8.280 nan 0.000 0.524 268 Y N -1.553 118.843 120.300 0.159 0.000 2.741 268 Y HA 0.411 4.961 4.550 -0.002 0.000 0.339 268 Y C -1.477 174.510 175.900 0.145 0.000 1.226 268 Y CA -1.685 56.520 58.100 0.174 0.000 1.072 268 Y CB 0.519 39.076 38.460 0.161 0.000 1.331 268 Y HN 0.877 nan 8.280 nan 0.000 0.453 269 C N 5.370 124.887 119.300 0.362 0.000 2.223 269 C HA 0.487 4.946 4.460 -0.002 0.000 0.324 269 C C -1.046 174.170 174.990 0.377 0.000 1.196 269 C CA -2.061 57.114 59.018 0.261 0.000 1.628 269 C CB 0.244 28.211 27.740 0.378 0.000 2.229 269 C HN 0.714 nan 8.230 nan 0.000 0.486 270 P HA -0.184 nan 4.420 nan 0.000 0.222 270 P C 1.324 178.742 177.300 0.196 0.000 1.142 270 P CA 1.324 64.631 63.100 0.346 0.000 0.788 270 P CB 0.065 31.928 31.700 0.271 0.000 0.767 271 R N -0.515 120.082 120.500 0.163 0.000 2.075 271 R HA 0.034 4.373 4.340 -0.002 0.000 0.220 271 R C 1.949 178.307 176.300 0.096 0.000 1.118 271 R CA 1.190 57.357 56.100 0.112 0.000 0.986 271 R CB -0.558 29.798 30.300 0.093 0.000 0.884 271 R HN 0.090 nan 8.270 nan 0.000 0.439 272 C N 0.827 120.202 119.300 0.124 0.000 2.495 272 C HA 0.175 4.634 4.460 -0.002 0.000 0.275 272 C C 0.642 175.634 174.990 0.002 0.000 1.392 272 C CA -0.109 58.935 59.018 0.043 0.000 1.766 272 C CB -0.469 27.282 27.740 0.018 0.000 1.933 272 C HN 0.477 nan 8.230 nan 0.000 0.519 273 Q N 0.740 120.595 119.800 0.092 0.000 2.278 273 Q HA 0.579 4.918 4.340 -0.002 0.000 0.257 273 Q C 0.236 176.258 176.000 0.037 0.000 0.928 273 Q CA 0.014 55.855 55.803 0.063 0.000 0.932 273 Q CB 1.003 29.837 28.738 0.161 0.000 1.221 273 Q HN 0.591 nan 8.270 nan 0.000 0.434 274 R N 0.000 120.500 120.500 0.000 0.000 2.786 274 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 274 R CA 0.000 56.095 56.100 -0.008 0.000 0.921 274 R CB 0.000 30.294 30.300 -0.010 0.000 0.687 274 R HN 0.000 nan 8.270 nan 0.000 0.535