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 3gpu_1_A DATA FIRST_RESID 2 DATA SEQUENCE PELPEVETIR 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 GEAVMXXXXX XXXXXXXXXX XXXXXXXLYV 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 0.000 177.294 177.300 -0.009 0.000 1.155 2 P CA 0.000 63.106 63.100 0.010 0.000 0.800 2 P CB 0.000 31.712 31.700 0.021 0.000 0.726 3 E N 0.491 120.689 120.200 -0.005 0.000 2.322 3 E HA 0.180 4.521 4.350 -0.016 0.000 0.257 3 E C 1.106 177.709 176.600 0.004 0.000 1.155 3 E CA -0.711 55.698 56.400 0.015 0.000 0.936 3 E CB 1.474 31.223 29.700 0.081 0.000 1.130 3 E HN 0.572 nan 8.360 nan 0.000 0.465 4 L N 1.496 122.712 121.223 -0.012 0.000 2.021 4 L HA -0.192 4.138 4.340 -0.016 0.000 0.215 4 L C -0.869 175.959 176.870 -0.069 0.000 1.074 4 L CA 1.944 56.743 54.840 -0.068 0.000 0.760 4 L CB -0.985 41.006 42.059 -0.113 0.000 0.889 4 L HN 0.376 nan 8.230 nan 0.000 0.433 5 P HA -0.163 nan 4.420 nan 0.000 0.217 5 P C 1.083 178.367 177.300 -0.027 0.000 1.150 5 P CA 1.496 64.554 63.100 -0.070 0.000 0.832 5 P CB 0.017 31.670 31.700 -0.078 0.000 0.787 6 E N -0.753 119.445 120.200 -0.003 0.000 2.106 6 E HA -0.092 4.248 4.350 -0.016 0.000 0.192 6 E C 1.939 178.542 176.600 0.005 0.000 0.984 6 E CA 0.861 57.266 56.400 0.007 0.000 0.806 6 E CB -0.550 29.160 29.700 0.016 0.000 0.750 6 E HN 0.028 nan 8.360 nan 0.000 0.458 7 V N 1.451 121.359 119.914 -0.011 0.000 2.407 7 V HA -0.250 3.860 4.120 -0.016 0.000 0.248 7 V C 2.340 178.422 176.094 -0.020 0.000 1.055 7 V CA 1.978 64.269 62.300 -0.014 0.000 1.049 7 V CB -0.422 31.369 31.823 -0.054 0.000 0.662 7 V HN 0.208 nan 8.190 nan 0.000 0.455 8 E N 0.629 120.810 120.200 -0.031 0.000 2.077 8 E HA -0.192 4.148 4.350 -0.016 0.000 0.193 8 E C 2.184 178.769 176.600 -0.025 0.000 0.989 8 E CA 2.105 58.485 56.400 -0.034 0.000 0.800 8 E CB -0.553 29.123 29.700 -0.039 0.000 0.746 8 E HN 0.567 nan 8.360 nan 0.000 0.452 9 T N 0.582 115.129 114.554 -0.013 0.000 2.746 9 T HA -0.095 4.245 4.350 -0.016 0.000 0.267 9 T C 1.890 176.595 174.700 0.007 0.000 1.039 9 T CA 1.461 63.560 62.100 -0.002 0.000 1.142 9 T CB -0.280 68.591 68.868 0.006 0.000 0.866 9 T HN 0.165 nan 8.240 nan 0.000 0.444 10 I N 0.667 121.250 120.570 0.021 0.000 2.163 10 I HA -0.196 3.965 4.170 -0.016 0.000 0.243 10 I C 2.841 178.955 176.117 -0.005 0.000 1.085 10 I CA 1.287 62.613 61.300 0.044 0.000 1.347 10 I CB -0.384 37.674 38.000 0.096 0.000 1.044 10 I HN 0.131 nan 8.210 nan 0.000 0.408 11 R N 1.236 121.709 120.500 -0.044 0.000 2.080 11 R HA -0.244 4.086 4.340 -0.016 0.000 0.236 11 R C 2.528 178.780 176.300 -0.079 0.000 1.137 11 R CA 2.074 58.112 56.100 -0.102 0.000 0.943 11 R CB -0.318 29.921 30.300 -0.102 0.000 0.846 11 R HN 0.283 nan 8.270 nan 0.000 0.431 12 R N 0.097 120.568 120.500 -0.047 0.000 2.075 12 R HA -0.103 4.227 4.340 -0.016 0.000 0.232 12 R C 2.203 178.488 176.300 -0.025 0.000 1.126 12 R CA 2.161 58.239 56.100 -0.036 0.000 0.963 12 R CB -0.364 29.921 30.300 -0.025 0.000 0.858 12 R HN 0.446 nan 8.270 nan 0.000 0.435 13 T N -0.903 113.645 114.554 -0.010 0.000 2.896 13 T HA -0.083 4.257 4.350 -0.016 0.000 0.263 13 T C 1.840 176.547 174.700 0.012 0.000 1.050 13 T CA 0.708 62.812 62.100 0.007 0.000 1.140 13 T CB -0.177 68.705 68.868 0.023 0.000 0.877 13 T HN 0.183 nan 8.240 nan 0.000 0.457 14 L N 0.636 121.864 121.223 0.007 0.000 2.109 14 L HA 0.292 4.623 4.340 -0.016 0.000 0.207 14 L C 2.242 179.108 176.870 -0.007 0.000 1.086 14 L CA 1.055 55.908 54.840 0.020 0.000 0.760 14 L CB -1.081 40.989 42.059 0.018 0.000 0.910 14 L HN 0.279 nan 8.230 nan 0.000 0.437 15 L N 1.266 122.461 121.223 -0.047 0.000 1.997 15 L HA -0.143 4.188 4.340 -0.016 0.000 0.216 15 L C -0.623 176.221 176.870 -0.043 0.000 1.074 15 L CA 2.426 57.231 54.840 -0.059 0.000 0.763 15 L CB -2.001 40.013 42.059 -0.075 0.000 0.890 15 L HN 0.242 nan 8.230 nan 0.000 0.434 16 P HA -0.150 nan 4.420 nan 0.000 0.225 16 P C 1.919 179.198 177.300 -0.035 0.000 1.148 16 P CA 1.382 64.463 63.100 -0.033 0.000 0.779 16 P CB -0.096 31.591 31.700 -0.022 0.000 0.780 17 L N -0.679 120.531 121.223 -0.021 0.000 2.492 17 L HA 0.075 4.405 4.340 -0.016 0.000 0.223 17 L C 2.312 179.144 176.870 -0.063 0.000 1.132 17 L CA 0.854 55.686 54.840 -0.014 0.000 0.850 17 L CB -0.459 41.621 42.059 0.034 0.000 0.966 17 L HN 0.014 nan 8.230 nan 0.000 0.454 18 I N -6.079 114.434 120.570 -0.094 0.000 4.592 18 I HA 0.190 4.351 4.170 -0.016 0.000 0.329 18 I C 0.834 176.806 176.117 -0.240 0.000 1.309 18 I CA -0.292 60.875 61.300 -0.222 0.000 1.243 18 I CB 0.612 38.568 38.000 -0.074 0.000 1.241 18 I HN -0.199 nan 8.210 nan 0.000 0.434 19 V N 4.039 123.874 119.914 -0.132 0.000 2.694 19 V HA 0.312 4.422 4.120 -0.016 0.000 0.306 19 V C 1.535 177.552 176.094 -0.129 0.000 1.054 19 V CA 1.814 64.050 62.300 -0.106 0.000 1.161 19 V CB 0.276 32.058 31.823 -0.069 0.000 0.916 19 V HN 0.840 nan 8.190 nan 0.000 0.490 20 G N 4.465 113.200 108.800 -0.109 0.000 2.184 20 G HA2 -0.257 3.693 3.960 -0.016 0.000 0.264 20 G HA3 -0.257 3.693 3.960 -0.016 0.000 0.264 20 G C 0.284 175.106 174.900 -0.129 0.000 0.975 20 G CA 0.577 45.620 45.100 -0.095 0.000 0.642 20 G HN 0.741 nan 8.290 nan 0.000 0.536 21 K N 0.870 121.122 120.400 -0.247 0.000 2.185 21 K HA 0.507 4.817 4.320 -0.016 0.000 0.271 21 K C -0.136 176.395 176.600 -0.115 0.000 1.013 21 K CA 0.024 56.111 56.287 -0.333 0.000 0.943 21 K CB 0.924 32.844 32.500 -0.967 0.000 0.998 21 K HN 0.103 nan 8.250 nan 0.000 0.468 22 T N 2.790 117.383 114.554 0.064 0.000 2.794 22 T HA 0.350 4.690 4.350 -0.016 0.000 0.280 22 T C 0.394 175.298 174.700 0.340 0.000 0.987 22 T CA -0.662 61.538 62.100 0.167 0.000 0.993 22 T CB 0.565 69.489 68.868 0.093 0.000 0.939 22 T HN 0.337 nan 8.240 nan 0.000 0.449 23 I N 2.894 123.638 120.570 0.289 0.000 2.471 23 I HA 0.119 4.280 4.170 -0.016 0.000 0.286 23 I C 1.496 177.676 176.117 0.104 0.000 1.079 23 I CA 0.135 61.553 61.300 0.197 0.000 1.398 23 I CB 0.876 38.943 38.000 0.112 0.000 1.403 23 I HN 0.810 nan 8.210 nan 0.000 0.530 24 E N 3.264 123.507 120.200 0.071 0.000 2.340 24 E HA 0.009 4.349 4.350 -0.016 0.000 0.198 24 E C -0.220 176.387 176.600 0.011 0.000 0.961 24 E CA 0.300 56.726 56.400 0.044 0.000 0.905 24 E CB 0.672 30.404 29.700 0.054 0.000 0.884 24 E HN 0.666 nan 8.360 nan 0.000 0.491 25 D N -1.125 119.266 120.400 -0.015 0.000 2.623 25 D HA 0.268 4.899 4.640 -0.016 0.000 0.241 25 D C -1.782 174.478 176.300 -0.066 0.000 1.241 25 D CA -0.552 53.428 54.000 -0.033 0.000 0.788 25 D CB 2.377 43.159 40.800 -0.030 0.000 1.413 25 D HN -0.148 nan 8.370 nan 0.000 0.429 26 V N 2.786 122.649 119.914 -0.085 0.000 2.525 26 V HA 0.560 4.671 4.120 -0.016 0.000 0.299 26 V C -0.276 175.687 176.094 -0.219 0.000 1.034 26 V CA -0.696 61.504 62.300 -0.167 0.000 0.863 26 V CB 1.778 33.554 31.823 -0.078 0.000 0.999 26 V HN 0.407 nan 8.190 nan 0.000 0.423 27 R N 4.878 125.175 120.500 -0.339 0.000 2.445 27 R HA 0.763 5.093 4.340 -0.016 0.000 0.308 27 R C -1.266 174.539 176.300 -0.825 0.000 0.961 27 R CA -0.610 55.197 56.100 -0.488 0.000 0.862 27 R CB 2.335 32.425 30.300 -0.351 0.000 1.144 27 R HN 0.597 nan 8.270 nan 0.000 0.447 28 I N 3.333 123.401 120.570 -0.837 0.000 2.439 28 I HA 0.230 4.390 4.170 -0.016 0.000 0.285 28 I C -0.257 175.483 176.117 -0.629 0.000 1.021 28 I CA -0.356 60.552 61.300 -0.654 0.000 1.091 28 I CB 1.334 39.120 38.000 -0.357 0.000 1.242 28 I HN 0.611 nan 8.210 nan 0.000 0.439 29 F N 4.068 124.070 119.950 0.087 0.000 2.717 29 F HA 0.176 4.693 4.527 -0.015 0.000 0.297 29 F C 0.583 176.566 175.800 0.305 0.000 1.113 29 F CA -0.339 57.755 58.000 0.156 0.000 1.319 29 F CB 0.336 39.427 39.000 0.151 0.000 1.097 29 F HN 0.427 nan 8.300 nan 0.000 0.595 30 W N 3.308 124.677 121.300 0.115 0.000 2.533 30 W HA 0.265 4.915 4.660 -0.017 0.000 0.291 30 W C -2.442 174.036 176.519 -0.069 0.000 1.013 30 W CA -1.885 55.472 57.345 0.020 0.000 1.436 30 W CB 1.624 31.051 29.460 -0.055 0.000 1.291 30 W HN -0.140 nan 8.180 nan 0.000 0.396 31 P HA -0.190 nan 4.420 nan 0.000 0.219 31 P C 1.282 178.324 177.300 -0.430 0.000 1.146 31 P CA 1.678 64.537 63.100 -0.400 0.000 0.808 31 P CB 0.360 31.831 31.700 -0.380 0.000 0.779 32 N N -0.694 117.630 118.700 -0.626 0.000 2.443 32 N HA -0.099 4.632 4.740 -0.016 0.000 0.184 32 N C 1.505 176.930 175.510 -0.141 0.000 1.037 32 N CA 0.733 53.566 53.050 -0.360 0.000 0.896 32 N CB -0.609 37.693 38.487 -0.309 0.000 0.959 32 N HN 0.136 nan 8.380 nan 0.000 0.442 33 I N 0.779 121.319 120.570 -0.050 0.000 2.361 33 I HA -0.136 4.024 4.170 -0.016 0.000 0.251 33 I C 0.556 176.546 176.117 -0.210 0.000 1.133 33 I CA 0.523 61.807 61.300 -0.027 0.000 1.413 33 I CB -0.705 37.333 38.000 0.062 0.000 1.073 33 I HN -0.032 nan 8.210 nan 0.000 0.424 34 I N 2.289 122.651 120.570 -0.347 0.000 2.379 34 I HA 0.065 4.225 4.170 -0.016 0.000 0.290 34 I C 1.451 177.347 176.117 -0.369 0.000 1.063 34 I CA 0.313 61.305 61.300 -0.513 0.000 1.351 34 I CB 0.728 38.303 38.000 -0.708 0.000 1.410 34 I HN 0.141 nan 8.210 nan 0.000 0.505 35 R N 3.708 123.961 120.500 -0.411 0.000 2.225 35 R HA 0.186 4.516 4.340 -0.016 0.000 0.194 35 R C 0.413 176.563 176.300 -0.250 0.000 0.957 35 R CA 0.436 56.290 56.100 -0.410 0.000 1.042 35 R CB 0.181 30.041 30.300 -0.732 0.000 1.004 35 R HN 0.610 nan 8.270 nan 0.000 0.509 36 H N 0.319 119.197 119.070 -0.320 0.000 3.026 36 H HA 0.314 4.863 4.556 -0.012 0.000 0.352 36 H C -2.768 172.519 175.328 -0.068 0.000 1.090 36 H CA -1.936 54.010 56.048 -0.170 0.000 1.268 36 H CB 2.985 32.623 29.762 -0.206 0.000 1.816 36 H HN -0.230 nan 8.280 nan 0.000 0.518 37 P HA -0.094 nan 4.420 nan 0.000 0.267 37 P C 0.899 178.002 177.300 -0.330 0.000 1.201 37 P CA 0.173 62.822 63.100 -0.753 0.000 0.775 37 P CB 0.724 32.188 31.700 -0.394 0.000 0.854 38 R N 0.228 120.577 120.500 -0.251 0.000 2.148 38 R HA -0.057 4.273 4.340 -0.016 0.000 0.227 38 R C 0.628 176.835 176.300 -0.155 0.000 1.103 38 R CA 1.078 57.086 56.100 -0.155 0.000 0.983 38 R CB -1.565 28.681 30.300 -0.090 0.000 0.874 38 R HN 0.502 nan 8.270 nan 0.000 0.451 39 D N 1.284 121.599 120.400 -0.141 0.000 2.339 39 D HA 0.152 4.783 4.640 -0.016 0.000 0.241 39 D C 1.085 177.322 176.300 -0.105 0.000 1.183 39 D CA 0.395 54.325 54.000 -0.117 0.000 0.859 39 D CB 1.597 42.344 40.800 -0.090 0.000 1.067 39 D HN 0.295 nan 8.370 nan 0.000 0.484 40 S N 3.126 118.743 115.700 -0.139 0.000 2.419 40 S HA -0.199 4.261 4.470 -0.016 0.000 0.233 40 S C 1.396 175.973 174.600 -0.038 0.000 1.016 40 S CA 0.840 58.955 58.200 -0.143 0.000 0.974 40 S CB -0.264 62.798 63.200 -0.230 0.000 0.786 40 S HN 0.627 nan 8.310 nan 0.000 0.492 41 E N 1.746 121.914 120.200 -0.052 0.000 2.110 41 E HA -0.038 4.302 4.350 -0.016 0.000 0.193 41 E C 2.399 178.996 176.600 -0.004 0.000 0.988 41 E CA 1.028 57.410 56.400 -0.030 0.000 0.804 41 E CB -0.390 29.284 29.700 -0.044 0.000 0.745 41 E HN 0.744 nan 8.360 nan 0.000 0.458 42 A N 1.043 123.858 122.820 -0.009 0.000 1.897 42 A HA -0.139 4.171 4.320 -0.016 0.000 0.215 42 A C 1.950 179.546 177.584 0.021 0.000 1.181 42 A CA 0.752 52.780 52.037 -0.015 0.000 0.620 42 A CB -0.697 18.272 19.000 -0.052 0.000 0.821 42 A HN 0.330 nan 8.150 nan 0.000 0.443 43 F N 1.168 121.045 119.950 -0.122 0.000 2.065 43 F HA -0.183 4.334 4.527 -0.017 0.000 0.298 43 F C 2.513 178.278 175.800 -0.058 0.000 1.112 43 F CA 1.719 59.660 58.000 -0.098 0.000 1.212 43 F CB -0.324 38.609 39.000 -0.113 0.000 0.975 43 F HN 0.259 nan 8.300 nan 0.000 0.476 44 A N 0.515 123.472 122.820 0.228 0.000 1.877 44 A HA -0.102 4.208 4.320 -0.016 0.000 0.216 44 A C 2.400 179.971 177.584 -0.022 0.000 1.186 44 A CA 1.935 54.023 52.037 0.085 0.000 0.620 44 A CB -1.666 17.364 19.000 0.050 0.000 0.822 44 A HN 0.568 nan 8.150 nan 0.000 0.443 45 A N 0.767 123.576 122.820 -0.018 0.000 1.908 45 A HA -0.219 4.091 4.320 -0.016 0.000 0.218 45 A C 2.240 179.796 177.584 -0.047 0.000 1.181 45 A CA 1.953 53.972 52.037 -0.030 0.000 0.627 45 A CB -0.581 18.404 19.000 -0.024 0.000 0.818 45 A HN 0.735 nan 8.150 nan 0.000 0.445 46 R N -0.910 119.546 120.500 -0.074 0.000 2.189 46 R HA 0.081 4.411 4.340 -0.016 0.000 0.218 46 R C 1.768 178.010 176.300 -0.096 0.000 1.074 46 R CA 1.527 57.578 56.100 -0.081 0.000 0.991 46 R CB -0.419 29.825 30.300 -0.093 0.000 0.883 46 R HN 0.491 nan 8.270 nan 0.000 0.457 47 M N 1.087 120.607 119.600 -0.134 0.000 2.388 47 M HA 0.145 4.615 4.480 -0.016 0.000 0.265 47 M C 0.644 176.920 176.300 -0.040 0.000 1.088 47 M CA 0.524 55.754 55.300 -0.116 0.000 1.134 47 M CB 0.053 32.557 32.600 -0.161 0.000 1.384 47 M HN 0.022 nan 8.290 nan 0.000 0.447 48 I N 1.263 121.816 120.570 -0.028 0.000 2.741 48 I HA -0.093 4.067 4.170 -0.016 0.000 0.288 48 I C 1.365 177.486 176.117 0.006 0.000 1.192 48 I CA 0.848 62.147 61.300 -0.002 0.000 1.426 48 I CB 0.097 38.094 38.000 -0.005 0.000 1.367 48 I HN 0.612 nan 8.210 nan 0.000 0.563 49 G N 4.100 112.915 108.800 0.025 0.000 2.217 49 G HA2 -0.225 3.725 3.960 -0.016 0.000 0.246 49 G HA3 -0.225 3.725 3.960 -0.016 0.000 0.246 49 G C 0.224 175.141 174.900 0.029 0.000 0.990 49 G CA -0.429 44.687 45.100 0.026 0.000 0.627 49 G HN 0.608 nan 8.290 nan 0.000 0.522 50 Q N 0.961 120.776 119.800 0.026 0.000 2.293 50 Q HA 0.542 4.872 4.340 -0.016 0.000 0.251 50 Q C -0.347 175.684 176.000 0.050 0.000 0.930 50 Q CA 0.223 56.041 55.803 0.024 0.000 0.893 50 Q CB 1.146 29.886 28.738 0.002 0.000 1.215 50 Q HN 0.232 nan 8.270 nan 0.000 0.425 51 T N 1.185 115.760 114.554 0.035 0.000 2.867 51 T HA 0.284 4.624 4.350 -0.016 0.000 0.282 51 T C -0.148 174.564 174.700 0.020 0.000 1.000 51 T CA -0.642 61.477 62.100 0.032 0.000 1.042 51 T CB 1.169 70.042 68.868 0.009 0.000 0.973 51 T HN 0.259 nan 8.240 nan 0.000 0.465 52 V N 4.944 124.864 119.914 0.011 0.000 2.470 52 V HA 0.176 4.286 4.120 -0.016 0.000 0.276 52 V C 1.214 177.299 176.094 -0.015 0.000 1.040 52 V CA -0.008 62.298 62.300 0.009 0.000 1.008 52 V CB 0.661 32.483 31.823 -0.001 0.000 0.990 52 V HN 0.753 nan 8.190 nan 0.000 0.477 53 R N 3.100 123.599 120.500 -0.002 0.000 2.287 53 R HA 0.378 4.708 4.340 -0.016 0.000 0.197 53 R C 0.654 176.941 176.300 -0.021 0.000 0.900 53 R CA 0.709 56.801 56.100 -0.014 0.000 1.052 53 R CB 1.013 31.309 30.300 -0.007 0.000 1.117 53 R HN 0.793 nan 8.270 nan 0.000 0.568 54 G N 0.410 109.199 108.800 -0.019 0.000 2.559 54 G HA2 0.494 4.444 3.960 -0.016 0.000 0.291 54 G HA3 0.494 4.444 3.960 -0.016 0.000 0.291 54 G C -2.214 172.639 174.900 -0.079 0.000 1.424 54 G CA -0.461 44.613 45.100 -0.044 0.000 0.786 54 G HN -0.019 nan 8.290 nan 0.000 0.485 55 L N 0.150 121.294 121.223 -0.132 0.000 2.580 55 L HA 0.653 4.983 4.340 -0.016 0.000 0.266 55 L C -0.601 176.150 176.870 -0.197 0.000 0.955 55 L CA -0.513 54.171 54.840 -0.259 0.000 0.886 55 L CB 1.697 43.535 42.059 -0.368 0.000 1.263 55 L HN 0.726 nan 8.230 nan 0.000 0.406 56 E N 3.338 123.431 120.200 -0.179 0.000 2.299 56 E HA 0.634 4.974 4.350 -0.016 0.000 0.260 56 E C -1.189 175.352 176.600 -0.097 0.000 0.944 56 E CA -1.110 55.226 56.400 -0.107 0.000 0.815 56 E CB 2.599 32.264 29.700 -0.059 0.000 1.252 56 E HN 0.445 nan 8.360 nan 0.000 0.418 57 R N 1.233 121.705 120.500 -0.048 0.000 2.599 57 R HA 0.387 4.717 4.340 -0.016 0.000 0.295 57 R C -1.012 175.309 176.300 0.035 0.000 0.963 57 R CA -0.654 55.440 56.100 -0.010 0.000 0.883 57 R CB 1.084 31.369 30.300 -0.025 0.000 1.171 57 R HN 0.376 nan 8.270 nan 0.000 0.450 58 R N 2.781 123.343 120.500 0.103 0.000 2.435 58 R HA 0.290 4.620 4.340 -0.016 0.000 0.308 58 R C 0.138 176.570 176.300 0.220 0.000 0.975 58 R CA 0.327 56.511 56.100 0.139 0.000 0.867 58 R CB 1.750 32.129 30.300 0.131 0.000 1.171 58 R HN 1.036 nan 8.270 nan 0.000 0.470 59 G N 3.367 112.243 108.800 0.126 0.000 2.591 59 G HA2 -0.401 3.549 3.960 -0.016 0.000 0.298 59 G HA3 -0.401 3.549 3.960 -0.016 0.000 0.298 59 G C 0.464 175.361 174.900 -0.004 0.000 1.195 59 G CA 0.428 45.579 45.100 0.085 0.000 0.989 59 G HN 0.578 nan 8.290 nan 0.000 0.551 60 K N 0.144 120.468 120.400 -0.127 0.000 2.374 60 K HA 0.327 4.638 4.320 -0.016 0.000 0.196 60 K C 0.180 176.530 176.600 -0.415 0.000 1.023 60 K CA -0.266 55.846 56.287 -0.291 0.000 1.103 60 K CB 0.156 32.436 32.500 -0.366 0.000 0.848 60 K HN 0.261 nan 8.250 nan 0.000 0.528 61 F N 1.278 121.219 119.950 -0.015 0.000 2.412 61 F HA 0.206 4.727 4.527 -0.011 0.000 0.348 61 F C 0.528 176.332 175.800 0.007 0.000 1.102 61 F CA -0.752 57.269 58.000 0.035 0.000 1.196 61 F CB 0.573 39.636 39.000 0.105 0.000 1.144 61 F HN -0.229 nan 8.300 nan 0.000 0.541 62 L N 3.607 124.967 121.223 0.228 0.000 2.307 62 L HA 0.397 4.728 4.340 -0.016 0.000 0.282 62 L C -0.102 176.830 176.870 0.103 0.000 1.051 62 L CA -0.615 54.260 54.840 0.058 0.000 0.804 62 L CB 1.405 43.452 42.059 -0.021 0.000 1.197 62 L HN 0.535 nan 8.230 nan 0.000 0.431 63 K N 3.982 124.356 120.400 -0.043 0.000 2.464 63 K HA 0.393 4.703 4.320 -0.016 0.000 0.252 63 K C -1.302 175.253 176.600 -0.075 0.000 1.000 63 K CA -0.481 55.825 56.287 0.031 0.000 0.951 63 K CB 0.589 33.102 32.500 0.023 0.000 1.183 63 K HN 0.281 nan 8.250 nan 0.000 0.445 64 F N 4.795 124.733 119.950 -0.019 0.000 2.424 64 F HA 0.256 4.773 4.527 -0.017 0.000 0.356 64 F C 0.282 176.052 175.800 -0.050 0.000 1.110 64 F CA -0.675 57.284 58.000 -0.068 0.000 1.161 64 F CB 0.755 39.673 39.000 -0.137 0.000 1.115 64 F HN 0.202 nan 8.300 nan 0.000 0.507 65 L N 5.631 126.908 121.223 0.089 0.000 2.264 65 L HA 0.453 4.783 4.340 -0.016 0.000 0.289 65 L C -0.086 176.811 176.870 0.044 0.000 1.044 65 L CA -0.274 54.596 54.840 0.050 0.000 0.807 65 L CB 0.724 42.791 42.059 0.013 0.000 1.192 65 L HN 0.613 nan 8.230 nan 0.000 0.425 66 L N 1.260 122.502 121.223 0.033 0.000 2.793 66 L HA 0.441 4.772 4.340 -0.016 0.000 0.242 66 L C 0.845 177.722 176.870 0.011 0.000 1.315 66 L CA -0.931 53.919 54.840 0.017 0.000 1.263 66 L CB 0.435 42.493 42.059 -0.001 0.000 2.076 66 L HN 0.466 nan 8.230 nan 0.000 0.575 67 D N -0.249 120.155 120.400 0.007 0.000 2.077 67 D HA -0.133 4.498 4.640 -0.016 0.000 0.196 67 D C 1.900 178.204 176.300 0.007 0.000 0.986 67 D CA 1.645 55.649 54.000 0.006 0.000 0.829 67 D CB 0.147 40.951 40.800 0.006 0.000 0.983 67 D HN 0.390 nan 8.370 nan 0.000 0.453 68 R N -0.059 120.445 120.500 0.007 0.000 2.191 68 R HA 0.025 4.355 4.340 -0.016 0.000 0.196 68 R C -0.235 176.076 176.300 0.020 0.000 0.991 68 R CA 0.190 56.297 56.100 0.011 0.000 1.075 68 R CB 0.626 30.931 30.300 0.009 0.000 1.040 68 R HN -0.059 nan 8.270 nan 0.000 0.526 69 D N 0.242 120.650 120.400 0.013 0.000 2.326 69 D HA 0.424 5.054 4.640 -0.016 0.000 0.251 69 D C -1.141 175.180 176.300 0.036 0.000 1.023 69 D CA -0.233 53.782 54.000 0.024 0.000 0.966 69 D CB 1.947 42.739 40.800 -0.014 0.000 1.156 69 D HN 0.317 nan 8.370 nan 0.000 0.494 70 A N 0.969 123.831 122.820 0.070 0.000 2.330 70 A HA 0.542 4.852 4.320 -0.016 0.000 0.327 70 A C -0.993 176.659 177.584 0.113 0.000 1.155 70 A CA -0.629 51.464 52.037 0.093 0.000 0.803 70 A CB 0.844 19.905 19.000 0.102 0.000 1.208 70 A HN 0.406 nan 8.150 nan 0.000 0.477 71 L N 3.322 124.623 121.223 0.131 0.000 2.272 71 L HA 0.708 5.038 4.340 -0.016 0.000 0.289 71 L C -1.245 175.809 176.870 0.307 0.000 1.032 71 L CA -0.158 54.781 54.840 0.164 0.000 0.810 71 L CB 0.633 42.688 42.059 -0.006 0.000 1.205 71 L HN 0.506 nan 8.230 nan 0.000 0.422 72 I N 4.511 125.273 120.570 0.320 0.000 2.339 72 I HA 0.496 4.656 4.170 -0.016 0.000 0.290 72 I C 0.155 176.532 176.117 0.433 0.000 0.994 72 I CA 0.131 61.628 61.300 0.328 0.000 1.191 72 I CB 1.581 39.690 38.000 0.182 0.000 1.343 72 I HN 0.655 nan 8.210 nan 0.000 0.458 73 S N 5.652 121.650 115.700 0.497 0.000 2.500 73 S HA 0.496 4.956 4.470 -0.016 0.000 0.301 73 S C -1.200 173.697 174.600 0.495 0.000 1.092 73 S CA -0.521 57.972 58.200 0.488 0.000 1.030 73 S CB 0.775 64.332 63.200 0.594 0.000 1.031 73 S HN 0.636 nan 8.310 nan 0.000 0.483 74 H N 4.965 124.223 119.070 0.313 0.000 2.529 74 H HA 0.440 4.985 4.556 -0.018 0.000 0.348 74 H C 0.108 175.503 175.328 0.113 0.000 1.079 74 H CA -0.477 55.671 56.048 0.167 0.000 1.198 74 H CB 1.541 31.361 29.762 0.096 0.000 1.521 74 H HN 0.679 nan 8.280 nan 0.000 0.514 75 L N 3.889 125.167 121.223 0.090 0.000 2.567 75 L HA 0.068 4.398 4.340 -0.016 0.000 0.225 75 L C 1.335 178.383 176.870 0.296 0.000 1.119 75 L CA -0.042 54.925 54.840 0.212 0.000 0.871 75 L CB -0.026 42.123 42.059 0.149 0.000 1.036 75 L HN 0.568 nan 8.230 nan 0.000 0.459 76 R N -0.578 120.187 120.500 0.443 0.000 3.726 76 R HA -0.298 4.032 4.340 -0.016 0.000 0.510 76 R C 1.184 177.627 176.300 0.239 0.000 0.241 76 R CA 1.971 58.312 56.100 0.403 0.000 1.592 76 R CB -1.443 29.111 30.300 0.423 0.000 0.955 76 R HN 0.103 nan 8.270 nan 0.000 0.585 77 M N 0.755 120.480 119.600 0.209 0.000 2.334 77 M HA 0.065 4.535 4.480 -0.016 0.000 0.266 77 M C 1.267 177.611 176.300 0.074 0.000 1.082 77 M CA 1.929 57.294 55.300 0.109 0.000 1.141 77 M CB -0.012 32.629 32.600 0.069 0.000 1.380 77 M HN 0.476 nan 8.290 nan 0.000 0.440 78 E N -0.585 119.669 120.200 0.089 0.000 2.676 78 E HA 0.286 4.627 4.350 -0.016 0.000 0.225 78 E C 0.609 177.242 176.600 0.056 0.000 0.944 78 E CA -0.294 56.133 56.400 0.045 0.000 1.156 78 E CB 0.654 30.353 29.700 -0.002 0.000 1.117 78 E HN 0.363 nan 8.360 nan 0.000 0.523 79 G N 1.367 110.245 108.800 0.130 0.000 2.491 79 G HA2 0.300 4.250 3.960 -0.016 0.000 0.242 79 G HA3 0.300 4.250 3.960 -0.016 0.000 0.242 79 G C -0.201 174.752 174.900 0.089 0.000 1.266 79 G CA -0.143 45.054 45.100 0.163 0.000 0.844 79 G HN -0.019 nan 8.290 nan 0.000 0.571 80 R N 0.218 120.717 120.500 -0.002 0.000 2.668 80 R HA 0.305 4.635 4.340 -0.016 0.000 0.272 80 R C -1.660 174.635 176.300 -0.009 0.000 1.019 80 R CA -0.769 55.350 56.100 0.031 0.000 0.894 80 R CB 2.062 32.377 30.300 0.024 0.000 1.228 80 R HN 0.600 nan 8.270 nan 0.000 0.460 81 Y N 0.223 120.662 120.300 0.232 0.000 2.420 81 Y HA 0.703 5.243 4.550 -0.017 0.000 0.334 81 Y C 0.115 176.123 175.900 0.180 0.000 1.094 81 Y CA -0.542 57.711 58.100 0.254 0.000 1.126 81 Y CB 2.383 41.029 38.460 0.309 0.000 1.217 81 Y HN 0.687 nan 8.280 nan 0.000 0.462 82 A N 1.824 124.867 122.820 0.372 0.000 2.515 82 A HA 0.776 5.086 4.320 -0.016 0.000 0.298 82 A C -1.896 175.842 177.584 0.257 0.000 1.059 82 A CA -0.684 51.500 52.037 0.245 0.000 0.698 82 A CB 1.277 20.372 19.000 0.158 0.000 1.289 82 A HN 0.445 nan 8.150 nan 0.000 0.404 83 V N 1.074 121.112 119.914 0.207 0.000 2.417 83 V HA 0.810 4.920 4.120 -0.016 0.000 0.291 83 V C 0.411 176.598 176.094 0.156 0.000 1.024 83 V CA 0.499 62.925 62.300 0.210 0.000 0.861 83 V CB 0.872 32.812 31.823 0.194 0.000 0.985 83 V HN 1.635 nan 8.190 nan 0.000 0.436 84 A N 3.370 126.283 122.820 0.156 0.000 2.557 84 A HA 0.812 5.122 4.320 -0.016 0.000 0.292 84 A C -0.432 177.219 177.584 0.111 0.000 1.139 84 A CA -0.456 51.648 52.037 0.112 0.000 0.665 84 A CB 1.593 20.645 19.000 0.088 0.000 1.285 84 A HN 0.729 nan 8.150 nan 0.000 0.433 85 S N -0.230 115.519 115.700 0.082 0.000 2.548 85 S HA 0.443 4.904 4.470 -0.016 0.000 0.277 85 S C 1.307 175.946 174.600 0.065 0.000 1.315 85 S CA 0.224 58.468 58.200 0.074 0.000 1.050 85 S CB 0.942 64.174 63.200 0.054 0.000 0.918 85 S HN 1.939 nan 8.310 nan 0.000 0.497 86 A N 4.832 127.693 122.820 0.068 0.000 2.125 86 A HA 0.053 4.363 4.320 -0.016 0.000 0.219 86 A C 1.756 179.362 177.584 0.037 0.000 1.156 86 A CA 1.015 53.084 52.037 0.054 0.000 0.671 86 A CB -0.591 18.443 19.000 0.056 0.000 0.794 86 A HN 0.877 nan 8.150 nan 0.000 0.459 87 L N -0.810 120.434 121.223 0.035 0.000 2.418 87 L HA 0.066 4.397 4.340 -0.016 0.000 0.218 87 L C 0.403 177.281 176.870 0.014 0.000 1.125 87 L CA 0.175 55.029 54.840 0.023 0.000 0.835 87 L CB -0.216 41.857 42.059 0.023 0.000 0.953 87 L HN 0.232 nan 8.230 nan 0.000 0.454 88 E N 0.365 120.574 120.200 0.016 0.000 2.222 88 E HA 0.382 4.722 4.350 -0.016 0.000 0.272 88 E C -2.147 174.449 176.600 -0.006 0.000 0.982 88 E CA -2.129 54.274 56.400 0.006 0.000 0.842 88 E CB 0.833 30.541 29.700 0.012 0.000 1.144 88 E HN -0.131 nan 8.360 nan 0.000 0.397 89 P HA 0.144 nan 4.420 nan 0.000 0.271 89 P C -0.164 177.107 177.300 -0.048 0.000 1.218 89 P CA -0.138 62.937 63.100 -0.042 0.000 0.780 89 P CB 0.468 32.138 31.700 -0.050 0.000 0.901 90 L N 1.829 123.008 121.223 -0.074 0.000 2.461 90 L HA 0.086 4.416 4.340 -0.016 0.000 0.272 90 L C 1.026 177.833 176.870 -0.106 0.000 1.197 90 L CA -0.231 54.559 54.840 -0.084 0.000 0.836 90 L CB -0.021 41.961 42.059 -0.129 0.000 1.105 90 L HN 0.392 nan 8.230 nan 0.000 0.477 91 E N 2.731 122.875 120.200 -0.093 0.000 2.418 91 E HA 0.102 4.442 4.350 -0.016 0.000 0.261 91 E C -2.198 174.287 176.600 -0.191 0.000 1.070 91 E CA -1.063 55.269 56.400 -0.114 0.000 0.931 91 E CB 0.006 29.658 29.700 -0.081 0.000 0.954 91 E HN 0.312 nan 8.360 nan 0.000 0.439 92 P HA -0.051 nan 4.420 nan 0.000 0.267 92 P C -0.876 176.153 177.300 -0.452 0.000 1.200 92 P CA 0.480 63.309 63.100 -0.451 0.000 0.772 92 P CB 0.379 31.747 31.700 -0.553 0.000 0.855 93 H N -2.028 116.897 119.070 -0.242 0.000 2.903 93 H HA -0.117 4.429 4.556 -0.016 0.000 0.285 93 H C -0.460 174.400 175.328 -0.781 0.000 1.231 93 H CA 0.771 56.579 56.048 -0.401 0.000 1.135 93 H CB -2.708 26.901 29.762 -0.256 0.000 1.328 93 H HN 0.322 nan 8.280 nan 0.000 0.388 94 T N 1.668 115.940 114.554 -0.470 0.000 2.749 94 T HA 0.192 4.532 4.350 -0.016 0.000 0.295 94 T C 1.231 175.799 174.700 -0.219 0.000 0.936 94 T CA -0.368 61.509 62.100 -0.371 0.000 1.060 94 T CB 0.863 69.641 68.868 -0.149 0.000 0.904 94 T HN 0.374 nan 8.240 nan 0.000 0.500 95 H N 1.389 120.549 119.070 0.150 0.000 2.681 95 H HA 0.348 4.894 4.556 -0.017 0.000 0.268 95 H C 0.291 175.775 175.328 0.260 0.000 0.967 95 H CA 0.267 56.498 56.048 0.305 0.000 1.233 95 H CB 0.749 30.680 29.762 0.282 0.000 1.445 95 H HN 0.272 nan 8.280 nan 0.000 0.494 96 V N 1.582 121.669 119.914 0.288 0.000 2.733 96 V HA 0.338 4.448 4.120 -0.016 0.000 0.306 96 V C -0.612 175.434 176.094 -0.080 0.000 1.084 96 V CA -0.838 61.445 62.300 -0.028 0.000 0.905 96 V CB 3.040 34.838 31.823 -0.041 0.000 1.010 96 V HN -0.150 nan 8.190 nan 0.000 0.424 97 V N 4.354 124.093 119.914 -0.293 0.000 2.588 97 V HA 0.565 4.675 4.120 -0.016 0.000 0.304 97 V C -1.072 174.740 176.094 -0.470 0.000 1.042 97 V CA -0.530 61.652 62.300 -0.197 0.000 0.877 97 V CB 1.876 33.720 31.823 0.034 0.000 0.996 97 V HN 0.693 nan 8.190 nan 0.000 0.425 98 F N 2.803 122.678 119.950 -0.125 0.000 2.385 98 F HA 0.469 4.987 4.527 -0.015 0.000 0.360 98 F C 0.484 175.938 175.800 -0.576 0.000 1.122 98 F CA -0.477 57.323 58.000 -0.333 0.000 1.090 98 F CB 0.960 39.718 39.000 -0.402 0.000 1.150 98 F HN 0.347 nan 8.300 nan 0.000 0.472 99 C N 4.679 123.801 119.300 -0.298 0.000 2.307 99 C HA 0.555 5.006 4.460 -0.016 0.000 0.340 99 C C 0.046 174.863 174.990 -0.287 0.000 1.275 99 C CA -0.947 57.920 59.018 -0.251 0.000 1.811 99 C CB -0.846 26.844 27.740 -0.082 0.000 2.372 99 C HN 0.544 nan 8.230 nan 0.000 0.531 100 F N 1.091 121.095 119.950 0.089 0.000 2.408 100 F HA 0.378 4.894 4.527 -0.017 0.000 0.325 100 F C 1.935 177.764 175.800 0.048 0.000 1.082 100 F CA -0.755 57.284 58.000 0.065 0.000 1.032 100 F CB 0.651 39.687 39.000 0.059 0.000 1.259 100 F HN 0.661 nan 8.300 nan 0.000 0.503 101 T N -3.348 111.361 114.554 0.257 0.000 3.007 101 T HA -0.150 4.191 4.350 -0.016 0.000 0.270 101 T C 0.887 175.658 174.700 0.118 0.000 1.107 101 T CA 1.175 63.359 62.100 0.141 0.000 1.118 101 T CB -0.525 68.404 68.868 0.103 0.000 0.889 101 T HN 0.614 nan 8.240 nan 0.000 0.506 102 D N 0.772 121.258 120.400 0.143 0.000 2.328 102 D HA 0.220 4.851 4.640 -0.016 0.000 0.221 102 D C 1.595 177.960 176.300 0.108 0.000 1.072 102 D CA 0.389 54.449 54.000 0.099 0.000 0.850 102 D CB -0.711 40.129 40.800 0.066 0.000 0.922 102 D HN 0.547 nan 8.370 nan 0.000 0.516 103 G N 0.166 109.045 108.800 0.130 0.000 2.179 103 G HA2 -0.282 3.668 3.960 -0.016 0.000 0.260 103 G HA3 -0.282 3.668 3.960 -0.016 0.000 0.260 103 G C 0.395 175.373 174.900 0.131 0.000 0.977 103 G CA 0.535 45.700 45.100 0.108 0.000 0.641 103 G HN 0.836 nan 8.290 nan 0.000 0.533 104 S N -0.796 115.024 115.700 0.201 0.000 2.713 104 S HA 0.823 5.283 4.470 -0.016 0.000 0.283 104 S C -0.336 174.454 174.600 0.317 0.000 1.161 104 S CA -0.269 58.080 58.200 0.248 0.000 0.999 104 S CB 2.497 65.851 63.200 0.256 0.000 1.039 104 S HN 0.443 nan 8.310 nan 0.000 0.548 105 E N -0.344 120.023 120.200 0.277 0.000 2.356 105 E HA 0.442 4.782 4.350 -0.016 0.000 0.275 105 E C -1.814 174.937 176.600 0.252 0.000 0.904 105 E CA -0.802 55.676 56.400 0.130 0.000 0.757 105 E CB 2.086 31.838 29.700 0.087 0.000 1.232 105 E HN 0.493 nan 8.360 nan 0.000 0.442 106 L N 2.611 123.952 121.223 0.196 0.000 2.265 106 L HA 0.429 4.759 4.340 -0.016 0.000 0.289 106 L C -1.010 176.104 176.870 0.407 0.000 1.033 106 L CA -0.019 55.044 54.840 0.372 0.000 0.814 106 L CB 0.501 42.793 42.059 0.389 0.000 1.203 106 L HN 0.429 nan 8.230 nan 0.000 0.423 107 R N 4.580 125.318 120.500 0.397 0.000 2.445 107 R HA 0.362 4.692 4.340 -0.016 0.000 0.308 107 R C -1.558 174.968 176.300 0.377 0.000 0.961 107 R CA -0.609 55.679 56.100 0.313 0.000 0.862 107 R CB 1.673 32.078 30.300 0.175 0.000 1.144 107 R HN 0.650 nan 8.270 nan 0.000 0.447 108 Y N 3.963 124.358 120.300 0.159 0.000 2.331 108 Y HA 0.394 4.936 4.550 -0.014 0.000 0.338 108 Y C -0.518 175.358 175.900 -0.041 0.000 0.976 108 Y CA -0.778 57.282 58.100 -0.066 0.000 1.137 108 Y CB 0.782 39.213 38.460 -0.048 0.000 1.172 108 Y HN 0.581 nan 8.280 nan 0.000 0.478 109 R N 3.885 123.953 120.500 -0.720 0.000 2.807 109 R HA 0.685 5.016 4.340 -0.016 0.000 0.276 109 R C -2.142 173.735 176.300 -0.704 0.000 0.979 109 R CA -0.915 54.770 56.100 -0.691 0.000 0.928 109 R CB 2.166 32.273 30.300 -0.322 0.000 1.191 109 R HN 0.639 nan 8.270 nan 0.000 0.471 110 D N 2.002 122.141 120.400 -0.435 0.000 2.688 110 D HA -0.015 4.615 4.640 -0.016 0.000 0.210 110 D C 0.084 176.365 176.300 -0.032 0.000 1.333 110 D CA -0.559 53.353 54.000 -0.146 0.000 0.920 110 D CB 2.338 43.120 40.800 -0.030 0.000 1.554 110 D HN 0.304 nan 8.370 nan 0.000 0.579 111 V N 4.449 124.258 119.914 -0.175 0.000 2.453 111 V HA -0.176 3.934 4.120 -0.016 0.000 0.252 111 V C 1.969 177.877 176.094 -0.311 0.000 1.068 111 V CA 2.232 64.254 62.300 -0.464 0.000 1.070 111 V CB -0.125 31.457 31.823 -0.401 0.000 0.664 111 V HN 0.492 nan 8.190 nan 0.000 0.461 112 R N 0.490 120.897 120.500 -0.155 0.000 2.276 112 R HA 0.126 4.456 4.340 -0.016 0.000 0.196 112 R C 1.281 177.546 176.300 -0.058 0.000 0.961 112 R CA 0.482 56.494 56.100 -0.147 0.000 1.024 112 R CB -0.400 29.799 30.300 -0.168 0.000 0.940 112 R HN 0.532 nan 8.270 nan 0.000 0.480 113 K N -0.623 119.765 120.400 -0.020 0.000 3.278 113 K HA -0.230 4.080 4.320 -0.016 0.000 0.270 113 K C -0.679 175.987 176.600 0.110 0.000 0.955 113 K CA 0.580 56.768 56.287 -0.164 0.000 0.723 113 K CB -1.152 31.003 32.500 -0.573 0.000 1.382 113 K HN 0.285 nan 8.250 nan 0.000 0.461 114 F N -1.271 118.708 119.950 0.048 0.000 2.767 114 F HA 0.297 4.815 4.527 -0.015 0.000 0.323 114 F C 1.309 177.195 175.800 0.142 0.000 1.091 114 F CA 0.390 58.437 58.000 0.078 0.000 1.192 114 F CB 0.742 39.775 39.000 0.054 0.000 1.056 114 F HN 0.191 nan 8.300 nan 0.000 0.571 115 G N 0.097 109.082 108.800 0.309 0.000 2.563 115 G HA2 0.457 4.407 3.960 -0.016 0.000 0.283 115 G HA3 0.457 4.407 3.960 -0.016 0.000 0.283 115 G C -0.612 174.335 174.900 0.079 0.000 1.309 115 G CA 0.227 45.453 45.100 0.210 0.000 1.022 115 G HN 0.201 nan 8.290 nan 0.000 0.501 116 T N -2.728 111.875 114.554 0.080 0.000 2.909 116 T HA 0.711 5.051 4.350 -0.016 0.000 0.299 116 T C -0.514 174.255 174.700 0.114 0.000 1.073 116 T CA -0.793 61.353 62.100 0.075 0.000 0.999 116 T CB 1.840 70.820 68.868 0.186 0.000 1.098 116 T HN 0.386 nan 8.240 nan 0.000 0.477 117 M N 2.223 121.839 119.600 0.027 0.000 2.327 117 M HA 0.449 4.919 4.480 -0.016 0.000 0.298 117 M C -1.549 174.818 176.300 0.112 0.000 1.065 117 M CA -0.568 54.824 55.300 0.153 0.000 0.916 117 M CB 2.234 34.886 32.600 0.088 0.000 1.630 117 M HN 0.803 nan 8.290 nan 0.000 0.442 118 H N 0.643 119.867 119.070 0.256 0.000 2.600 118 H HA 0.710 5.258 4.556 -0.012 0.000 0.357 118 H C -1.195 174.242 175.328 0.181 0.000 1.106 118 H CA -0.616 55.552 56.048 0.200 0.000 1.193 118 H CB 2.112 31.990 29.762 0.194 0.000 1.594 118 H HN 0.339 nan 8.280 nan 0.000 0.526 119 V N 3.918 123.924 119.914 0.153 0.000 2.540 119 V HA 0.419 4.529 4.120 -0.016 0.000 0.302 119 V C -1.132 174.848 176.094 -0.191 0.000 1.035 119 V CA -0.665 61.643 62.300 0.014 0.000 0.873 119 V CB 0.804 32.546 31.823 -0.134 0.000 0.992 119 V HN 0.678 nan 8.190 nan 0.000 0.428 120 Y N 1.334 121.716 120.300 0.137 0.000 2.609 120 Y HA 0.722 5.269 4.550 -0.005 0.000 0.342 120 Y C 0.527 176.452 175.900 0.042 0.000 1.058 120 Y CA -0.895 57.257 58.100 0.087 0.000 1.055 120 Y CB 1.680 40.138 38.460 -0.004 0.000 1.292 120 Y HN 0.728 nan 8.280 nan 0.000 0.476 121 A N 1.641 124.590 122.820 0.214 0.000 2.565 121 A HA 0.055 4.365 4.320 -0.016 0.000 0.237 121 A C 1.137 178.779 177.584 0.097 0.000 1.053 121 A CA 0.000 52.106 52.037 0.114 0.000 0.755 121 A CB 0.152 19.204 19.000 0.086 0.000 0.980 121 A HN 0.965 nan 8.150 nan 0.000 0.506 122 K N 0.995 121.432 120.400 0.060 0.000 2.113 122 K HA -0.190 4.120 4.320 -0.016 0.000 0.208 122 K C 1.731 178.341 176.600 0.017 0.000 1.047 122 K CA 1.778 58.090 56.287 0.042 0.000 0.928 122 K CB -0.011 32.504 32.500 0.026 0.000 0.716 122 K HN 0.929 nan 8.250 nan 0.000 0.446 123 E N 0.845 121.051 120.200 0.010 0.000 2.418 123 E HA -0.202 4.138 4.350 -0.016 0.000 0.197 123 E C 1.275 177.854 176.600 -0.034 0.000 1.026 123 E CA 1.178 57.572 56.400 -0.010 0.000 0.862 123 E CB 0.097 29.794 29.700 -0.005 0.000 0.799 123 E HN 0.427 nan 8.360 nan 0.000 0.518 124 E N 0.140 120.317 120.200 -0.037 0.000 2.389 124 E HA 0.169 4.510 4.350 -0.016 0.000 0.199 124 E C 1.931 178.402 176.600 -0.215 0.000 0.978 124 E CA 0.536 56.871 56.400 -0.109 0.000 0.912 124 E CB 0.183 29.839 29.700 -0.072 0.000 0.907 124 E HN 0.306 nan 8.360 nan 0.000 0.494 125 A N 1.500 124.240 122.820 -0.132 0.000 1.908 125 A HA -0.213 4.097 4.320 -0.016 0.000 0.218 125 A C 1.624 179.072 177.584 -0.227 0.000 1.181 125 A CA 1.802 53.738 52.037 -0.168 0.000 0.627 125 A CB -0.391 18.612 19.000 0.005 0.000 0.818 125 A HN 0.177 nan 8.150 nan 0.000 0.445 126 D N -0.609 119.697 120.400 -0.156 0.000 2.310 126 D HA -0.101 4.529 4.640 -0.016 0.000 0.212 126 D C 1.854 178.051 176.300 -0.172 0.000 0.965 126 D CA 1.301 55.214 54.000 -0.146 0.000 0.879 126 D CB -0.175 40.570 40.800 -0.091 0.000 0.921 126 D HN 0.800 nan 8.370 nan 0.000 0.510 127 R N -0.433 119.944 120.500 -0.205 0.000 2.393 127 R HA 0.222 4.552 4.340 -0.016 0.000 0.244 127 R C 0.477 176.620 176.300 -0.263 0.000 0.920 127 R CA -0.350 55.634 56.100 -0.193 0.000 1.076 127 R CB 0.610 30.822 30.300 -0.146 0.000 1.119 127 R HN -0.181 nan 8.270 nan 0.000 0.524 128 R N 1.326 121.585 120.500 -0.402 0.000 2.828 128 R HA 0.474 4.804 4.340 -0.016 0.000 0.264 128 R C -2.711 173.350 176.300 -0.398 0.000 1.022 128 R CA -2.814 52.974 56.100 -0.520 0.000 1.021 128 R CB 0.845 30.419 30.300 -1.210 0.000 1.163 128 R HN -0.050 nan 8.270 nan 0.000 0.494 129 P HA 0.084 nan 4.420 nan 0.000 0.269 129 P C -1.913 175.093 177.300 -0.491 0.000 1.209 129 P CA -0.908 62.027 63.100 -0.275 0.000 0.776 129 P CB 0.400 32.037 31.700 -0.105 0.000 0.876 130 P HA 0.155 nan 4.420 nan 0.000 0.268 130 P C 0.775 177.721 177.300 -0.591 0.000 1.329 130 P CA 0.422 63.207 63.100 -0.526 0.000 0.899 130 P CB 0.276 31.678 31.700 -0.498 0.000 1.378 131 L N -0.675 120.224 121.223 -0.540 0.000 2.307 131 L HA 0.190 4.520 4.340 -0.016 0.000 0.211 131 L C 1.347 178.083 176.870 -0.224 0.000 1.099 131 L CA -0.023 54.566 54.840 -0.417 0.000 0.816 131 L CB -0.757 41.102 42.059 -0.333 0.000 0.952 131 L HN -0.114 nan 8.230 nan 0.000 0.455 132 A N 0.834 123.526 122.820 -0.214 0.000 2.567 132 A HA 0.005 4.316 4.320 -0.016 0.000 0.240 132 A C 0.909 178.441 177.584 -0.086 0.000 1.053 132 A CA 0.239 52.190 52.037 -0.143 0.000 0.755 132 A CB 0.027 18.938 19.000 -0.148 0.000 0.978 132 A HN 0.518 nan 8.150 nan 0.000 0.507 133 E N -1.251 118.916 120.200 -0.054 0.000 4.028 133 E HA -0.213 4.127 4.350 -0.016 0.000 0.343 133 E C 0.053 176.657 176.600 0.006 0.000 0.700 133 E CA 1.021 57.410 56.400 -0.019 0.000 1.288 133 E CB -2.191 27.501 29.700 -0.013 0.000 1.677 133 E HN 0.729 nan 8.360 nan 0.000 0.424 134 L N 1.931 123.157 121.223 0.005 0.000 2.540 134 L HA 0.307 4.637 4.340 -0.016 0.000 0.276 134 L C 1.297 178.194 176.870 0.045 0.000 1.212 134 L CA 1.316 56.186 54.840 0.051 0.000 0.893 134 L CB 0.588 42.690 42.059 0.071 0.000 1.138 134 L HN 0.154 nan 8.230 nan 0.000 0.491 135 G N 5.322 114.153 108.800 0.052 0.000 2.611 135 G HA2 0.360 4.311 3.960 -0.016 0.000 0.273 135 G HA3 0.360 4.311 3.960 -0.016 0.000 0.273 135 G C -2.548 172.378 174.900 0.043 0.000 1.305 135 G CA -0.826 44.301 45.100 0.045 0.000 1.010 135 G HN 0.667 nan 8.290 nan 0.000 0.509 136 P HA 0.146 nan 4.420 nan 0.000 0.274 136 P C -0.336 176.978 177.300 0.023 0.000 1.231 136 P CA -0.361 62.783 63.100 0.075 0.000 0.790 136 P CB 0.865 32.664 31.700 0.165 0.000 0.951 137 E N 2.935 123.162 120.200 0.045 0.000 2.415 137 E HA -0.006 4.335 4.350 -0.016 0.000 0.263 137 E C -1.272 175.339 176.600 0.019 0.000 0.995 137 E CA -1.338 55.077 56.400 0.025 0.000 0.915 137 E CB 0.020 29.746 29.700 0.043 0.000 0.951 137 E HN 0.362 nan 8.360 nan 0.000 0.449 138 P HA -0.114 nan 4.420 nan 0.000 0.220 138 P C 0.963 178.353 177.300 0.149 0.000 1.148 138 P CA 1.028 64.075 63.100 -0.088 0.000 0.803 138 P CB 0.321 32.021 31.700 0.000 0.000 0.782 139 L N -0.470 120.811 121.223 0.097 0.000 2.653 139 L HA 0.130 4.460 4.340 -0.016 0.000 0.231 139 L C 1.190 178.123 176.870 0.106 0.000 1.153 139 L CA -0.137 54.758 54.840 0.092 0.000 0.933 139 L CB -0.304 41.779 42.059 0.040 0.000 1.175 139 L HN 0.003 nan 8.230 nan 0.000 0.473 140 S N -1.680 114.105 115.700 0.141 0.000 2.608 140 S HA 0.421 4.882 4.470 -0.016 0.000 0.291 140 S C -1.897 172.797 174.600 0.156 0.000 1.146 140 S CA -1.261 57.014 58.200 0.124 0.000 1.043 140 S CB 1.647 64.910 63.200 0.104 0.000 1.037 140 S HN -0.166 nan 8.310 nan 0.000 0.520 141 P HA 0.075 nan 4.420 nan 0.000 0.225 141 P C 1.277 178.624 177.300 0.077 0.000 1.148 141 P CA 1.134 64.284 63.100 0.083 0.000 0.779 141 P CB -0.165 31.563 31.700 0.046 0.000 0.780 142 A N -1.033 121.847 122.820 0.100 0.000 2.067 142 A HA -0.101 4.210 4.320 -0.016 0.000 0.219 142 A C 0.997 178.680 177.584 0.165 0.000 1.158 142 A CA 0.400 52.497 52.037 0.100 0.000 0.661 142 A CB -1.373 17.682 19.000 0.093 0.000 0.801 142 A HN 0.260 nan 8.150 nan 0.000 0.452 143 F N 2.245 122.233 119.950 0.063 0.000 2.377 143 F HA 0.417 4.931 4.527 -0.021 0.000 0.360 143 F C 0.521 176.410 175.800 0.147 0.000 1.147 143 F CA -0.349 57.708 58.000 0.093 0.000 1.170 143 F CB 0.365 39.426 39.000 0.102 0.000 1.339 143 F HN 0.154 nan 8.300 nan 0.000 0.552 144 S N 4.775 120.231 115.700 -0.406 0.000 2.648 144 S HA 0.566 5.026 4.470 -0.016 0.000 0.305 144 S C -2.249 171.854 174.600 -0.828 0.000 1.094 144 S CA -1.560 56.276 58.200 -0.606 0.000 0.983 144 S CB 1.923 64.935 63.200 -0.313 0.000 1.101 144 S HN 0.311 nan 8.310 nan 0.000 0.514 145 P HA -0.034 nan 4.420 nan 0.000 0.216 145 P C 1.540 178.653 177.300 -0.311 0.000 1.150 145 P CA 1.935 64.710 63.100 -0.542 0.000 0.837 145 P CB -0.207 31.245 31.700 -0.412 0.000 0.786 146 A N -0.658 122.005 122.820 -0.261 0.000 1.902 146 A HA -0.165 4.145 4.320 -0.016 0.000 0.217 146 A C 2.350 179.858 177.584 -0.128 0.000 1.181 146 A CA 1.830 53.772 52.037 -0.158 0.000 0.623 146 A CB -1.689 17.236 19.000 -0.125 0.000 0.818 146 A HN 0.034 nan 8.150 nan 0.000 0.443 147 V N -0.383 119.443 119.914 -0.147 0.000 2.343 147 V HA -0.223 3.887 4.120 -0.016 0.000 0.247 147 V C 2.496 178.561 176.094 -0.049 0.000 1.051 147 V CA 1.971 64.228 62.300 -0.073 0.000 1.036 147 V CB -0.719 31.086 31.823 -0.030 0.000 0.654 147 V HN 0.587 nan 8.190 nan 0.000 0.451 148 L N 0.787 121.935 121.223 -0.125 0.000 2.017 148 L HA -0.067 4.264 4.340 -0.016 0.000 0.208 148 L C 2.471 179.321 176.870 -0.033 0.000 1.073 148 L CA 2.372 57.183 54.840 -0.048 0.000 0.745 148 L CB -0.995 40.986 42.059 -0.129 0.000 0.894 148 L HN 0.226 nan 8.230 nan 0.000 0.432 149 A N -0.535 122.244 122.820 -0.069 0.000 1.908 149 A HA -0.213 4.097 4.320 -0.016 0.000 0.218 149 A C 2.343 179.910 177.584 -0.028 0.000 1.181 149 A CA 2.284 54.293 52.037 -0.047 0.000 0.627 149 A CB -1.206 17.756 19.000 -0.063 0.000 0.818 149 A HN 0.546 nan 8.150 nan 0.000 0.445 150 E N -0.098 120.085 120.200 -0.029 0.000 2.077 150 E HA -0.205 4.135 4.350 -0.016 0.000 0.193 150 E C 2.131 178.731 176.600 -0.000 0.000 0.989 150 E CA 1.432 57.823 56.400 -0.015 0.000 0.800 150 E CB -0.575 29.116 29.700 -0.016 0.000 0.746 150 E HN 0.513 nan 8.360 nan 0.000 0.452 151 R N -0.206 120.301 120.500 0.011 0.000 2.092 151 R HA 0.147 4.478 4.340 -0.016 0.000 0.231 151 R C 2.653 178.964 176.300 0.019 0.000 1.119 151 R CA 1.325 57.439 56.100 0.024 0.000 0.970 151 R CB -0.929 29.398 30.300 0.046 0.000 0.864 151 R HN 0.494 nan 8.270 nan 0.000 0.440 152 A N 1.088 123.917 122.820 0.015 0.000 1.898 152 A HA -0.118 4.193 4.320 -0.016 0.000 0.216 152 A C 2.294 179.881 177.584 0.005 0.000 1.181 152 A CA 1.808 53.852 52.037 0.012 0.000 0.620 152 A CB -0.658 18.347 19.000 0.007 0.000 0.819 152 A HN 0.192 nan 8.150 nan 0.000 0.442 153 V N -2.954 116.960 119.914 -0.000 0.000 2.759 153 V HA -0.091 4.019 4.120 -0.016 0.000 0.256 153 V C 1.836 177.931 176.094 0.001 0.000 1.080 153 V CA 2.120 64.419 62.300 -0.002 0.000 1.101 153 V CB -0.951 30.868 31.823 -0.007 0.000 0.698 153 V HN 0.290 nan 8.190 nan 0.000 0.477 154 K N -0.611 119.791 120.400 0.004 0.000 2.426 154 K HA 0.229 4.540 4.320 -0.016 0.000 0.193 154 K C 0.985 177.590 176.600 0.008 0.000 1.028 154 K CA 0.785 57.075 56.287 0.005 0.000 1.047 154 K CB 0.159 32.663 32.500 0.007 0.000 0.821 154 K HN 0.779 nan 8.250 nan 0.000 0.513 155 T N -0.743 113.817 114.554 0.009 0.000 2.912 155 T HA 0.474 4.814 4.350 -0.016 0.000 0.288 155 T C 0.879 175.585 174.700 0.009 0.000 1.030 155 T CA -0.053 62.054 62.100 0.011 0.000 1.020 155 T CB 1.735 70.613 68.868 0.016 0.000 1.056 155 T HN 0.095 nan 8.240 nan 0.000 0.480 156 K N 2.935 123.341 120.400 0.009 0.000 2.404 156 K HA 0.288 4.599 4.320 -0.016 0.000 0.194 156 K C 1.000 177.605 176.600 0.009 0.000 1.023 156 K CA 0.308 56.599 56.287 0.008 0.000 1.094 156 K CB -0.224 32.280 32.500 0.007 0.000 0.841 156 K HN 0.680 nan 8.250 nan 0.000 0.523 157 R N 1.128 121.635 120.500 0.013 0.000 2.726 157 R HA 0.250 4.580 4.340 -0.016 0.000 0.272 157 R C 0.703 177.011 176.300 0.014 0.000 1.097 157 R CA 0.281 56.390 56.100 0.016 0.000 1.198 157 R CB 0.779 31.092 30.300 0.021 0.000 1.114 157 R HN 0.456 nan 8.270 nan 0.000 0.550 158 S N -0.394 115.315 115.700 0.015 0.000 2.600 158 S HA -0.014 4.447 4.470 -0.016 0.000 0.265 158 S C 1.198 175.811 174.600 0.022 0.000 1.325 158 S CA -0.767 57.441 58.200 0.013 0.000 1.002 158 S CB 1.396 64.602 63.200 0.010 0.000 0.921 158 S HN 0.473 nan 8.310 nan 0.000 0.554 159 V N 1.835 121.761 119.914 0.020 0.000 2.407 159 V HA -0.160 3.950 4.120 -0.016 0.000 0.248 159 V C 2.559 178.681 176.094 0.046 0.000 1.055 159 V CA 2.535 64.854 62.300 0.030 0.000 1.049 159 V CB -0.989 30.851 31.823 0.027 0.000 0.662 159 V HN 1.066 nan 8.190 nan 0.000 0.455 160 K N 0.114 120.545 120.400 0.051 0.000 2.026 160 K HA -0.115 4.195 4.320 -0.016 0.000 0.208 160 K C 2.179 178.823 176.600 0.073 0.000 1.048 160 K CA 1.747 58.080 56.287 0.075 0.000 0.929 160 K CB -0.603 31.944 32.500 0.079 0.000 0.713 160 K HN 0.514 nan 8.250 nan 0.000 0.439 161 A N 1.248 124.102 122.820 0.056 0.000 1.917 161 A HA -0.193 4.117 4.320 -0.016 0.000 0.219 161 A C 2.121 179.737 177.584 0.053 0.000 1.182 161 A CA 1.750 53.819 52.037 0.053 0.000 0.633 161 A CB -0.795 18.230 19.000 0.041 0.000 0.819 161 A HN 0.434 nan 8.150 nan 0.000 0.448 162 L N -0.255 120.996 121.223 0.047 0.000 2.012 162 L HA -0.125 4.205 4.340 -0.016 0.000 0.210 162 L C 2.289 179.186 176.870 0.045 0.000 1.073 162 L CA 1.774 56.641 54.840 0.045 0.000 0.748 162 L CB -0.337 41.747 42.059 0.041 0.000 0.891 162 L HN 0.424 nan 8.230 nan 0.000 0.431 163 L N -1.262 119.989 121.223 0.046 0.000 2.201 163 L HA -0.174 4.157 4.340 -0.016 0.000 0.212 163 L C 2.286 179.199 176.870 0.071 0.000 1.105 163 L CA 0.791 55.644 54.840 0.021 0.000 0.775 163 L CB -0.448 41.624 42.059 0.022 0.000 0.913 163 L HN 0.319 nan 8.230 nan 0.000 0.440 164 L N -0.790 120.490 121.223 0.096 0.000 2.492 164 L HA -0.016 4.314 4.340 -0.016 0.000 0.223 164 L C 0.755 177.676 176.870 0.086 0.000 1.132 164 L CA 0.025 54.932 54.840 0.111 0.000 0.850 164 L CB -0.201 41.920 42.059 0.103 0.000 0.966 164 L HN 0.150 nan 8.230 nan 0.000 0.454 165 D N 0.062 120.501 120.400 0.066 0.000 2.338 165 D HA -0.016 4.614 4.640 -0.016 0.000 0.255 165 D C 1.317 177.651 176.300 0.056 0.000 1.237 165 D CA -0.219 53.815 54.000 0.057 0.000 0.883 165 D CB 1.285 42.114 40.800 0.048 0.000 1.087 165 D HN 0.282 nan 8.370 nan 0.000 0.485 166 C N 1.817 121.158 119.300 0.068 0.000 2.409 166 C HA -0.115 4.336 4.460 -0.016 0.000 0.284 166 C C 2.236 177.267 174.990 0.067 0.000 1.354 166 C CA 0.983 60.050 59.018 0.082 0.000 1.787 166 C CB -1.774 26.036 27.740 0.118 0.000 1.900 166 C HN 0.719 nan 8.230 nan 0.000 0.520 167 T N -1.514 113.073 114.554 0.055 0.000 3.055 167 T HA 0.050 4.390 4.350 -0.016 0.000 0.265 167 T C 1.483 176.211 174.700 0.047 0.000 1.111 167 T CA 1.291 63.419 62.100 0.047 0.000 1.118 167 T CB -0.393 68.498 68.868 0.039 0.000 0.909 167 T HN 0.427 nan 8.240 nan 0.000 0.501 168 V N 0.302 120.242 119.914 0.044 0.000 2.426 168 V HA 0.337 4.447 4.120 -0.016 0.000 0.242 168 V C 0.986 177.096 176.094 0.026 0.000 1.036 168 V CA 0.658 62.993 62.300 0.060 0.000 1.044 168 V CB 0.566 32.425 31.823 0.060 0.000 0.688 168 V HN 0.487 nan 8.190 nan 0.000 0.462 169 V N -0.731 119.138 119.914 -0.075 0.000 2.891 169 V HA 0.788 4.898 4.120 -0.016 0.000 0.304 169 V C -0.984 175.050 176.094 -0.099 0.000 1.171 169 V CA -0.497 61.648 62.300 -0.259 0.000 0.943 169 V CB 1.795 33.159 31.823 -0.764 0.000 1.037 169 V HN 0.272 nan 8.190 nan 0.000 0.427 170 A N 4.309 127.091 122.820 -0.063 0.000 2.396 170 A HA 0.611 4.921 4.320 -0.016 0.000 0.279 170 A C 1.302 178.925 177.584 0.064 0.000 1.165 170 A CA 0.575 52.636 52.037 0.040 0.000 0.824 170 A CB -0.174 18.863 19.000 0.063 0.000 1.100 170 A HN 2.652 nan 8.150 nan 0.000 0.516 171 G N 1.411 110.264 108.800 0.088 0.000 2.176 171 G HA2 -0.247 3.703 3.960 -0.016 0.000 0.252 171 G HA3 -0.247 3.703 3.960 -0.016 0.000 0.252 171 G C -0.120 174.830 174.900 0.083 0.000 1.024 171 G CA 0.301 45.438 45.100 0.063 0.000 0.755 171 G HN 0.872 nan 8.290 nan 0.000 0.507 172 F N 2.249 122.187 119.950 -0.020 0.000 2.404 172 F HA 0.545 5.061 4.527 -0.018 0.000 0.359 172 F C 1.194 177.033 175.800 0.065 0.000 1.134 172 F CA 0.360 58.366 58.000 0.010 0.000 1.160 172 F CB 0.465 39.438 39.000 -0.044 0.000 1.186 172 F HN 0.233 nan 8.300 nan 0.000 0.526 173 G N 3.737 112.544 108.800 0.013 0.000 2.580 173 G HA2 -0.016 3.934 3.960 -0.016 0.000 0.278 173 G HA3 -0.016 3.934 3.960 -0.016 0.000 0.278 173 G C 0.762 175.668 174.900 0.010 0.000 1.212 173 G CA -0.508 44.603 45.100 0.020 0.000 0.939 173 G HN 0.614 nan 8.290 nan 0.000 0.513 174 N N -0.494 118.203 118.700 -0.005 0.000 2.060 174 N HA -0.193 4.538 4.740 -0.016 0.000 0.195 174 N C 2.190 177.644 175.510 -0.094 0.000 1.028 174 N CA 1.710 54.778 53.050 0.030 0.000 0.861 174 N CB -0.246 38.294 38.487 0.087 0.000 1.029 174 N HN 0.532 nan 8.380 nan 0.000 0.428 175 I N -0.757 119.526 120.570 -0.479 0.000 2.163 175 I HA -0.336 3.824 4.170 -0.016 0.000 0.243 175 I C 1.343 177.160 176.117 -0.500 0.000 1.085 175 I CA 1.493 62.264 61.300 -0.881 0.000 1.347 175 I CB -0.196 36.973 38.000 -1.385 0.000 1.044 175 I HN 0.252 nan 8.210 nan 0.000 0.408 176 Y N -0.299 119.856 120.300 -0.240 0.000 2.373 176 Y HA -0.145 4.396 4.550 -0.016 0.000 0.293 176 Y C 2.451 178.440 175.900 0.148 0.000 1.129 176 Y CA 0.898 58.867 58.100 -0.219 0.000 1.226 176 Y CB -0.392 37.623 38.460 -0.743 0.000 1.000 176 Y HN 0.014 nan 8.280 nan 0.000 0.549 177 V N 0.268 120.400 119.914 0.362 0.000 2.255 177 V HA -0.307 3.803 4.120 -0.016 0.000 0.247 177 V C 1.690 177.977 176.094 0.322 0.000 1.051 177 V CA 2.214 64.774 62.300 0.434 0.000 1.018 177 V CB -0.494 31.522 31.823 0.322 0.000 0.641 177 V HN 0.361 nan 8.190 nan 0.000 0.445 178 D N -0.528 120.033 120.400 0.270 0.000 2.117 178 D HA -0.126 4.505 4.640 -0.016 0.000 0.197 178 D C 2.320 178.813 176.300 0.322 0.000 0.987 178 D CA 0.960 55.144 54.000 0.307 0.000 0.829 178 D CB -0.239 40.790 40.800 0.381 0.000 0.961 178 D HN 0.394 nan 8.370 nan 0.000 0.460 179 E N 0.440 120.809 120.200 0.281 0.000 2.077 179 E HA -0.086 4.254 4.350 -0.016 0.000 0.193 179 E C 2.217 179.050 176.600 0.387 0.000 0.989 179 E CA 0.643 57.246 56.400 0.338 0.000 0.800 179 E CB -0.293 29.576 29.700 0.282 0.000 0.746 179 E HN 0.134 nan 8.360 nan 0.000 0.452 180 S N 1.042 116.962 115.700 0.367 0.000 2.368 180 S HA -0.068 4.392 4.470 -0.016 0.000 0.224 180 S C 2.184 176.925 174.600 0.235 0.000 1.029 180 S CA 0.684 59.077 58.200 0.322 0.000 0.988 180 S CB -0.202 63.237 63.200 0.399 0.000 0.838 180 S HN 0.161 nan 8.310 nan 0.000 0.462 181 L N 0.050 121.419 121.223 0.244 0.000 2.046 181 L HA -0.089 4.242 4.340 -0.016 0.000 0.208 181 L C 2.226 179.196 176.870 0.167 0.000 1.077 181 L CA 1.273 56.220 54.840 0.179 0.000 0.747 181 L CB -0.490 41.678 42.059 0.183 0.000 0.896 181 L HN 0.281 nan 8.230 nan 0.000 0.432 182 F N 1.027 121.049 119.950 0.120 0.000 2.095 182 F HA -0.236 4.281 4.527 -0.017 0.000 0.298 182 F C 2.653 178.447 175.800 -0.010 0.000 1.104 182 F CA 1.583 59.627 58.000 0.073 0.000 1.232 182 F CB -0.190 38.868 39.000 0.097 0.000 0.987 182 F HN -0.155 nan 8.300 nan 0.000 0.475 183 R N 0.017 120.513 120.500 -0.007 0.000 2.152 183 R HA -0.052 4.278 4.340 -0.016 0.000 0.232 183 R C 2.211 178.404 176.300 -0.178 0.000 1.117 183 R CA 1.046 57.051 56.100 -0.159 0.000 0.981 183 R CB -0.620 29.724 30.300 0.074 0.000 0.870 183 R HN 0.397 nan 8.270 nan 0.000 0.451 184 A N -0.067 122.701 122.820 -0.087 0.000 2.178 184 A HA 0.216 4.527 4.320 -0.016 0.000 0.211 184 A C 1.372 178.893 177.584 -0.106 0.000 1.157 184 A CA 0.666 52.664 52.037 -0.064 0.000 0.780 184 A CB -0.004 18.998 19.000 0.002 0.000 0.828 184 A HN 0.401 nan 8.150 nan 0.000 0.476 185 G N -0.705 107.987 108.800 -0.179 0.000 2.198 185 G HA2 -0.214 3.736 3.960 -0.016 0.000 0.257 185 G HA3 -0.214 3.736 3.960 -0.016 0.000 0.257 185 G C -0.088 174.771 174.900 -0.070 0.000 1.042 185 G CA 0.441 45.440 45.100 -0.168 0.000 0.791 185 G HN 0.500 nan 8.290 nan 0.000 0.502 186 I N 0.308 120.862 120.570 -0.028 0.000 2.406 186 I HA 0.404 4.564 4.170 -0.016 0.000 0.290 186 I C 0.842 176.972 176.117 0.021 0.000 0.999 186 I CA -1.112 60.187 61.300 -0.001 0.000 1.124 186 I CB 1.637 39.642 38.000 0.009 0.000 1.289 186 I HN -0.060 nan 8.210 nan 0.000 0.441 187 L N 7.918 129.139 121.223 -0.004 0.000 2.453 187 L HA 0.122 4.452 4.340 -0.016 0.000 0.272 187 L C -1.296 175.549 176.870 -0.041 0.000 1.182 187 L CA -1.168 53.645 54.840 -0.045 0.000 0.858 187 L CB 0.479 42.474 42.059 -0.107 0.000 1.120 187 L HN 0.408 nan 8.230 nan 0.000 0.474 188 P HA -0.093 nan 4.420 nan 0.000 0.220 188 P C 1.203 178.484 177.300 -0.031 0.000 1.148 188 P CA 0.851 63.949 63.100 -0.003 0.000 0.803 188 P CB 0.220 31.939 31.700 0.032 0.000 0.782 189 G N -0.815 107.931 108.800 -0.090 0.000 2.985 189 G HA2 -0.061 3.889 3.960 -0.016 0.000 0.209 189 G HA3 -0.061 3.889 3.960 -0.016 0.000 0.209 189 G C 0.704 175.575 174.900 -0.047 0.000 1.165 189 G CA -0.221 44.837 45.100 -0.070 0.000 0.776 189 G HN 0.121 nan 8.290 nan 0.000 0.541 190 R N 1.029 121.504 120.500 -0.042 0.000 2.538 190 R HA 0.088 4.418 4.340 -0.016 0.000 0.282 190 R C -2.514 173.779 176.300 -0.012 0.000 1.009 190 R CA -1.333 54.752 56.100 -0.025 0.000 1.063 190 R CB 0.072 30.361 30.300 -0.018 0.000 0.945 190 R HN 0.066 nan 8.270 nan 0.000 0.414 191 P HA -0.033 nan 4.420 nan 0.000 0.265 191 P C 0.198 177.498 177.300 0.001 0.000 1.193 191 P CA 0.320 63.418 63.100 -0.003 0.000 0.765 191 P CB 0.612 32.310 31.700 -0.003 0.000 0.823 192 A N 4.566 127.390 122.820 0.007 0.000 1.940 192 A HA -0.188 4.122 4.320 -0.016 0.000 0.219 192 A C 2.040 179.626 177.584 0.005 0.000 1.176 192 A CA 2.108 54.151 52.037 0.010 0.000 0.631 192 A CB -1.483 17.527 19.000 0.016 0.000 0.814 192 A HN 0.545 nan 8.150 nan 0.000 0.446 193 A N 0.009 122.830 122.820 0.003 0.000 2.168 193 A HA 0.078 4.388 4.320 -0.016 0.000 0.215 193 A C 2.229 179.811 177.584 -0.004 0.000 1.152 193 A CA 1.663 53.700 52.037 -0.001 0.000 0.716 193 A CB -0.667 18.333 19.000 -0.000 0.000 0.794 193 A HN 0.970 nan 8.150 nan 0.000 0.465 194 S N -1.081 114.617 115.700 -0.004 0.000 2.528 194 S HA 0.220 4.680 4.470 -0.016 0.000 0.219 194 S C 0.335 174.930 174.600 -0.007 0.000 0.985 194 S CA -0.263 57.934 58.200 -0.006 0.000 0.914 194 S CB -0.482 62.714 63.200 -0.007 0.000 0.776 194 S HN 0.151 nan 8.310 nan 0.000 0.526 195 L N 3.851 125.070 121.223 -0.006 0.000 2.410 195 L HA 0.339 4.669 4.340 -0.016 0.000 0.273 195 L C 0.905 177.768 176.870 -0.011 0.000 1.152 195 L CA 0.166 55.001 54.840 -0.008 0.000 0.855 195 L CB 0.786 42.842 42.059 -0.004 0.000 1.129 195 L HN 0.398 nan 8.230 nan 0.000 0.463 196 S N 1.352 117.044 115.700 -0.013 0.000 2.608 196 S HA 0.181 4.641 4.470 -0.016 0.000 0.261 196 S C 1.284 175.872 174.600 -0.020 0.000 1.314 196 S CA -0.203 57.987 58.200 -0.016 0.000 0.992 196 S CB 0.831 64.022 63.200 -0.015 0.000 0.935 196 S HN 0.576 nan 8.310 nan 0.000 0.564 197 S N 0.920 116.606 115.700 -0.023 0.000 2.370 197 S HA -0.159 4.302 4.470 -0.016 0.000 0.226 197 S C 1.795 176.378 174.600 -0.029 0.000 1.033 197 S CA 1.560 59.741 58.200 -0.031 0.000 1.011 197 S CB -0.559 62.622 63.200 -0.033 0.000 0.852 197 S HN 0.833 nan 8.310 nan 0.000 0.457 198 K N 1.257 121.642 120.400 -0.023 0.000 2.032 198 K HA -0.161 4.149 4.320 -0.016 0.000 0.209 198 K C 2.010 178.599 176.600 -0.017 0.000 1.048 198 K CA 1.564 57.839 56.287 -0.020 0.000 0.927 198 K CB -0.133 32.356 32.500 -0.018 0.000 0.712 198 K HN 0.381 nan 8.250 nan 0.000 0.441 199 E N 0.350 120.541 120.200 -0.016 0.000 2.077 199 E HA -0.166 4.174 4.350 -0.016 0.000 0.193 199 E C 2.054 178.651 176.600 -0.006 0.000 0.989 199 E CA 0.987 57.380 56.400 -0.012 0.000 0.800 199 E CB 0.011 29.704 29.700 -0.011 0.000 0.746 199 E HN 0.302 nan 8.360 nan 0.000 0.452 200 I N 1.149 121.712 120.570 -0.013 0.000 2.179 200 I HA -0.240 3.920 4.170 -0.016 0.000 0.242 200 I C 2.480 178.591 176.117 -0.010 0.000 1.088 200 I CA 1.395 62.686 61.300 -0.015 0.000 1.357 200 I CB -0.842 37.136 38.000 -0.037 0.000 1.051 200 I HN 0.132 nan 8.210 nan 0.000 0.409 201 E N 1.228 121.415 120.200 -0.021 0.000 2.051 201 E HA -0.273 4.067 4.350 -0.016 0.000 0.192 201 E C 2.289 178.909 176.600 0.034 0.000 0.991 201 E CA 1.512 57.905 56.400 -0.012 0.000 0.799 201 E CB -0.129 29.555 29.700 -0.028 0.000 0.748 201 E HN 0.162 nan 8.360 nan 0.000 0.449 202 R N -0.039 120.472 120.500 0.018 0.000 2.081 202 R HA -0.090 4.240 4.340 -0.016 0.000 0.235 202 R C 2.208 178.528 176.300 0.034 0.000 1.131 202 R CA 1.362 57.474 56.100 0.019 0.000 0.960 202 R CB -0.961 29.337 30.300 -0.003 0.000 0.856 202 R HN 0.359 nan 8.270 nan 0.000 0.436 203 L N 0.555 121.800 121.223 0.037 0.000 2.012 203 L HA -0.202 4.128 4.340 -0.016 0.000 0.210 203 L C 2.371 179.281 176.870 0.066 0.000 1.073 203 L CA 2.360 57.230 54.840 0.049 0.000 0.748 203 L CB -1.101 40.984 42.059 0.044 0.000 0.891 203 L HN 0.468 nan 8.230 nan 0.000 0.431 204 H N -0.224 118.828 119.070 -0.030 0.000 2.319 204 H HA -0.242 4.304 4.556 -0.018 0.000 0.299 204 H C 2.114 177.451 175.328 0.016 0.000 1.092 204 H CA 2.126 58.143 56.048 -0.052 0.000 1.302 204 H CB 0.040 29.683 29.762 -0.198 0.000 1.373 204 H HN 0.646 nan 8.280 nan 0.000 0.497 205 E N 0.027 120.256 120.200 0.049 0.000 2.058 205 E HA -0.180 4.160 4.350 -0.016 0.000 0.194 205 E C 2.020 178.619 176.600 -0.001 0.000 0.997 205 E CA 1.444 57.857 56.400 0.021 0.000 0.801 205 E CB 0.145 29.881 29.700 0.061 0.000 0.746 205 E HN 0.501 nan 8.360 nan 0.000 0.450 206 E N 0.074 120.292 120.200 0.031 0.000 2.152 206 E HA -0.133 4.208 4.350 -0.016 0.000 0.192 206 E C 2.143 178.816 176.600 0.121 0.000 0.983 206 E CA 0.830 57.275 56.400 0.074 0.000 0.818 206 E CB -0.211 29.537 29.700 0.081 0.000 0.758 206 E HN 0.468 nan 8.360 nan 0.000 0.467 207 M N 0.299 119.960 119.600 0.103 0.000 2.086 207 M HA -0.155 4.315 4.480 -0.016 0.000 0.261 207 M C 2.410 178.832 176.300 0.204 0.000 1.067 207 M CA 1.220 56.647 55.300 0.212 0.000 1.116 207 M CB -0.305 32.278 32.600 -0.029 0.000 1.348 207 M HN -0.060 nan 8.290 nan 0.000 0.407 208 V N 0.267 120.193 119.914 0.020 0.000 2.343 208 V HA -0.248 3.862 4.120 -0.016 0.000 0.247 208 V C 2.606 178.718 176.094 0.029 0.000 1.051 208 V CA 2.003 64.306 62.300 0.005 0.000 1.036 208 V CB -1.248 30.511 31.823 -0.107 0.000 0.654 208 V HN 0.526 nan 8.190 nan 0.000 0.451 209 A N -0.289 122.554 122.820 0.038 0.000 1.902 209 A HA -0.213 4.097 4.320 -0.016 0.000 0.217 209 A C 2.404 180.021 177.584 0.055 0.000 1.181 209 A CA 2.495 54.561 52.037 0.048 0.000 0.623 209 A CB -0.948 18.090 19.000 0.063 0.000 0.818 209 A HN 0.503 nan 8.150 nan 0.000 0.443 210 T N -0.289 114.320 114.554 0.091 0.000 2.737 210 T HA -0.073 4.267 4.350 -0.016 0.000 0.265 210 T C 1.845 176.487 174.700 -0.096 0.000 1.038 210 T CA 1.526 63.679 62.100 0.089 0.000 1.144 210 T CB -0.270 68.723 68.868 0.208 0.000 0.866 210 T HN 0.384 nan 8.240 nan 0.000 0.434 211 I N 0.693 121.161 120.570 -0.171 0.000 2.500 211 I HA 0.056 4.216 4.170 -0.016 0.000 0.252 211 I C 2.498 178.481 176.117 -0.223 0.000 1.142 211 I CA 0.689 61.742 61.300 -0.412 0.000 1.451 211 I CB -0.268 37.463 38.000 -0.449 0.000 1.093 211 I HN 0.300 nan 8.210 nan 0.000 0.430 212 G N -0.063 108.681 108.800 -0.093 0.000 2.418 212 G HA2 -0.242 3.709 3.960 -0.016 0.000 0.217 212 G HA3 -0.242 3.709 3.960 -0.016 0.000 0.217 212 G C 1.472 176.344 174.900 -0.047 0.000 1.158 212 G CA 0.702 45.771 45.100 -0.052 0.000 0.771 212 G HN 0.405 nan 8.290 nan 0.000 0.545 213 E N 0.462 120.642 120.200 -0.032 0.000 2.110 213 E HA -0.027 4.313 4.350 -0.016 0.000 0.193 213 E C 2.872 179.454 176.600 -0.029 0.000 0.988 213 E CA 0.807 57.200 56.400 -0.012 0.000 0.804 213 E CB -0.163 29.550 29.700 0.022 0.000 0.745 213 E HN 0.419 nan 8.360 nan 0.000 0.458 214 A N 1.008 123.785 122.820 -0.071 0.000 1.969 214 A HA -0.121 4.190 4.320 -0.016 0.000 0.218 214 A C 2.473 180.015 177.584 -0.070 0.000 1.169 214 A CA 1.384 53.380 52.037 -0.068 0.000 0.635 214 A CB -0.599 18.314 19.000 -0.144 0.000 0.810 214 A HN 0.246 nan 8.150 nan 0.000 0.445 215 V N -3.752 116.105 119.914 -0.094 0.000 2.719 215 V HA 0.293 4.403 4.120 -0.016 0.000 0.252 215 V C 1.556 177.628 176.094 -0.038 0.000 1.065 215 V CA 1.329 63.589 62.300 -0.067 0.000 1.086 215 V CB -1.596 30.183 31.823 -0.075 0.000 0.700 215 V HN 0.619 nan 8.190 nan 0.000 0.467 240 Y N 0.808 121.011 120.300 -0.160 0.000 2.389 240 Y HA 0.017 4.557 4.550 -0.017 0.000 0.292 240 Y C 1.792 177.411 175.900 -0.468 0.000 1.117 240 Y CA 1.330 59.196 58.100 -0.391 0.000 1.195 240 Y CB 0.597 38.632 38.460 -0.707 0.000 1.076 240 Y HN 0.469 nan 8.280 nan 0.000 0.548 241 V N -5.093 114.726 119.914 -0.159 0.000 3.229 241 V HA 0.184 4.294 4.120 -0.016 0.000 0.239 241 V C -0.041 175.978 176.094 -0.124 0.000 1.390 241 V CA -0.389 61.833 62.300 -0.131 0.000 1.231 241 V CB -0.803 30.992 31.823 -0.048 0.000 1.025 241 V HN 0.055 nan 8.190 nan 0.000 0.461 242 Y N 3.767 123.912 120.300 -0.258 0.000 2.650 242 Y HA 0.485 5.026 4.550 -0.015 0.000 0.331 242 Y C 1.407 176.972 175.900 -0.559 0.000 1.165 242 Y CA 1.241 59.012 58.100 -0.548 0.000 1.473 242 Y CB 0.442 38.686 38.460 -0.361 0.000 1.224 242 Y HN 0.677 nan 8.280 nan 0.000 0.533 243 G N 5.240 113.165 108.800 -1.459 0.000 2.155 243 G HA2 -0.344 3.606 3.960 -0.016 0.000 0.257 243 G HA3 -0.344 3.606 3.960 -0.016 0.000 0.257 243 G C 0.936 175.648 174.900 -0.315 0.000 0.983 243 G CA 0.491 45.152 45.100 -0.731 0.000 0.676 243 G HN 0.707 nan 8.290 nan 0.000 0.528 244 R N 0.401 120.751 120.500 -0.249 0.000 2.466 244 R HA 0.112 4.442 4.340 -0.016 0.000 0.279 244 R C 1.097 177.346 176.300 -0.084 0.000 0.976 244 R CA 0.110 56.127 56.100 -0.137 0.000 1.081 244 R CB 0.220 30.440 30.300 -0.133 0.000 1.215 244 R HN 0.722 nan 8.270 nan 0.000 0.546 245 Q N 0.532 120.307 119.800 -0.041 0.000 2.304 245 Q HA 0.001 4.331 4.340 -0.016 0.000 0.301 245 Q C 0.712 176.677 176.000 -0.058 0.000 1.063 245 Q CA 1.373 57.150 55.803 -0.044 0.000 0.947 245 Q CB 0.608 29.329 28.738 -0.028 0.000 1.201 245 Q HN 0.350 nan 8.270 nan 0.000 0.389 246 G N 2.785 111.546 108.800 -0.065 0.000 2.225 246 G HA2 -0.242 3.708 3.960 -0.016 0.000 0.254 246 G HA3 -0.242 3.708 3.960 -0.016 0.000 0.254 246 G C -0.041 174.832 174.900 -0.046 0.000 0.988 246 G CA 0.214 45.283 45.100 -0.052 0.000 0.625 246 G HN 0.695 nan 8.290 nan 0.000 0.527 247 N N 1.437 120.106 118.700 -0.052 0.000 2.489 247 N HA 0.534 5.265 4.740 -0.016 0.000 0.284 247 N C -2.875 172.611 175.510 -0.039 0.000 1.158 247 N CA -1.392 51.632 53.050 -0.044 0.000 0.965 247 N CB 1.278 39.733 38.487 -0.052 0.000 1.195 247 N HN 0.039 nan 8.380 nan 0.000 0.506 248 P HA 0.039 nan 4.420 nan 0.000 0.271 248 P C 0.111 177.408 177.300 -0.005 0.000 1.216 248 P CA -0.384 62.711 63.100 -0.008 0.000 0.776 248 P CB 0.417 32.119 31.700 0.002 0.000 0.881 249 C N 4.510 123.819 119.300 0.014 0.000 2.596 249 C HA 0.002 4.453 4.460 -0.016 0.000 0.414 249 C C 1.862 176.898 174.990 0.077 0.000 1.396 249 C CA 0.241 59.282 59.018 0.039 0.000 1.698 249 C CB -1.155 26.652 27.740 0.113 0.000 2.572 249 C HN 0.603 nan 8.230 nan 0.000 0.604 250 K N 2.862 123.324 120.400 0.103 0.000 2.442 250 K HA -0.020 4.290 4.320 -0.016 0.000 0.198 250 K C 1.977 178.697 176.600 0.199 0.000 1.042 250 K CA 1.059 57.436 56.287 0.150 0.000 0.958 250 K CB 0.087 32.700 32.500 0.188 0.000 0.766 250 K HN 0.636 nan 8.250 nan 0.000 0.474 251 R N -0.579 120.064 120.500 0.239 0.000 2.195 251 R HA 0.067 4.397 4.340 -0.016 0.000 0.197 251 R C 2.079 178.459 176.300 0.133 0.000 0.990 251 R CA 1.096 57.319 56.100 0.204 0.000 1.048 251 R CB 0.383 30.831 30.300 0.247 0.000 0.997 251 R HN 0.357 nan 8.270 nan 0.000 0.502 252 C N -3.515 115.864 119.300 0.132 0.000 3.882 252 C HA 0.516 4.967 4.460 -0.016 0.000 0.340 252 C C 1.430 176.462 174.990 0.070 0.000 1.563 252 C CA 0.278 59.350 59.018 0.089 0.000 1.870 252 C CB 0.696 28.488 27.740 0.087 0.000 2.795 252 C HN 0.561 nan 8.230 nan 0.000 0.692 253 G N 1.385 110.227 108.800 0.070 0.000 2.199 253 G HA2 -0.208 3.742 3.960 -0.016 0.000 0.254 253 G HA3 -0.208 3.742 3.960 -0.016 0.000 0.254 253 G C 0.076 174.997 174.900 0.035 0.000 0.982 253 G CA 0.596 45.723 45.100 0.045 0.000 0.632 253 G HN 0.705 nan 8.290 nan 0.000 0.529 254 T N 3.523 118.104 114.554 0.046 0.000 2.916 254 T HA 0.444 4.784 4.350 -0.016 0.000 0.303 254 T C -2.047 172.662 174.700 0.014 0.000 1.025 254 T CA -0.234 61.887 62.100 0.034 0.000 1.142 254 T CB 1.313 70.212 68.868 0.052 0.000 0.947 254 T HN 0.101 nan 8.240 nan 0.000 0.544 255 P HA 0.070 nan 4.420 nan 0.000 0.264 255 P C -0.074 177.187 177.300 -0.065 0.000 1.193 255 P CA -0.349 62.732 63.100 -0.032 0.000 0.763 255 P CB 0.224 31.904 31.700 -0.034 0.000 0.810 256 I N 3.406 123.927 120.570 -0.083 0.000 2.648 256 I HA 0.047 4.207 4.170 -0.016 0.000 0.284 256 I C 1.168 177.159 176.117 -0.210 0.000 1.153 256 I CA 0.342 61.558 61.300 -0.139 0.000 1.426 256 I CB -0.450 37.485 38.000 -0.108 0.000 1.381 256 I HN 0.417 nan 8.210 nan 0.000 0.571 257 E N 4.968 124.912 120.200 -0.426 0.000 2.235 257 E HA 0.500 4.840 4.350 -0.016 0.000 0.265 257 E C -0.578 175.749 176.600 -0.454 0.000 0.940 257 E CA -1.000 55.115 56.400 -0.475 0.000 0.819 257 E CB 2.552 31.877 29.700 -0.624 0.000 1.206 257 E HN 0.345 nan 8.360 nan 0.000 0.409 258 K N 1.167 121.425 120.400 -0.236 0.000 2.443 258 K HA 0.420 4.730 4.320 -0.016 0.000 0.252 258 K C -1.213 175.358 176.600 -0.048 0.000 0.933 258 K CA -0.249 55.923 56.287 -0.192 0.000 0.792 258 K CB 2.155 34.509 32.500 -0.243 0.000 1.185 258 K HN 0.499 nan 8.250 nan 0.000 0.425 259 T N 1.148 115.721 114.554 0.032 0.000 2.716 259 T HA 0.477 4.817 4.350 -0.016 0.000 0.286 259 T C -1.486 173.218 174.700 0.005 0.000 1.052 259 T CA -0.539 61.597 62.100 0.060 0.000 1.024 259 T CB 1.387 70.350 68.868 0.159 0.000 1.349 259 T HN 0.214 nan 8.240 nan 0.000 0.525 260 V N 2.352 122.273 119.914 0.012 0.000 2.370 260 V HA 0.691 4.801 4.120 -0.016 0.000 0.283 260 V C -0.572 175.531 176.094 0.015 0.000 1.023 260 V CA -0.444 61.861 62.300 0.008 0.000 0.857 260 V CB 1.162 32.990 31.823 0.008 0.000 0.985 260 V HN 0.670 nan 8.190 nan 0.000 0.443 261 V N 3.509 123.436 119.914 0.022 0.000 2.686 261 V HA 0.712 4.822 4.120 -0.016 0.000 0.306 261 V C 0.507 176.623 176.094 0.036 0.000 1.065 261 V CA -0.160 62.152 62.300 0.020 0.000 0.894 261 V CB 1.534 33.365 31.823 0.014 0.000 1.004 261 V HN 1.255 nan 8.190 nan 0.000 0.424 262 A N 3.479 126.319 122.820 0.032 0.000 2.799 262 A HA 0.033 4.344 4.320 -0.016 0.000 0.287 262 A C 1.710 179.322 177.584 0.046 0.000 1.484 262 A CA 1.454 53.515 52.037 0.041 0.000 0.813 262 A CB -1.590 17.441 19.000 0.051 0.000 1.009 262 A HN 2.811 nan 8.150 nan 0.000 0.545 263 G N -2.690 106.133 108.800 0.039 0.000 2.153 263 G HA2 -0.235 3.715 3.960 -0.016 0.000 0.252 263 G HA3 -0.235 3.715 3.960 -0.016 0.000 0.252 263 G C 0.029 174.958 174.900 0.049 0.000 0.994 263 G CA 0.900 46.025 45.100 0.041 0.000 0.698 263 G HN 1.269 nan 8.290 nan 0.000 0.521 264 R N -0.216 120.316 120.500 0.053 0.000 2.750 264 R HA 0.607 4.938 4.340 -0.016 0.000 0.281 264 R C 0.648 176.977 176.300 0.048 0.000 0.972 264 R CA -0.374 55.767 56.100 0.069 0.000 0.912 264 R CB 1.111 31.471 30.300 0.099 0.000 1.187 264 R HN 0.539 nan 8.270 nan 0.000 0.464 265 G N 1.091 109.917 108.800 0.042 0.000 2.225 265 G HA2 0.154 4.105 3.960 -0.016 0.000 0.245 265 G HA3 0.154 4.105 3.960 -0.016 0.000 0.245 265 G C -0.613 174.248 174.900 -0.066 0.000 1.249 265 G CA 0.501 45.575 45.100 -0.043 0.000 0.919 265 G HN 0.353 nan 8.290 nan 0.000 0.486 266 T N 2.457 116.872 114.554 -0.232 0.000 2.937 266 T HA 0.420 4.760 4.350 -0.016 0.000 0.297 266 T C -0.944 173.660 174.700 -0.161 0.000 0.991 266 T CA -0.500 61.567 62.100 -0.054 0.000 0.990 266 T CB 1.201 70.113 68.868 0.074 0.000 0.991 266 T HN 0.636 nan 8.240 nan 0.000 0.440 267 H N 2.234 121.429 119.070 0.209 0.000 2.469 267 H HA 0.683 5.229 4.556 -0.017 0.000 0.342 267 H C -0.700 174.781 175.328 0.254 0.000 1.115 267 H CA -0.690 55.431 56.048 0.122 0.000 1.204 267 H CB 1.073 30.841 29.762 0.009 0.000 1.492 267 H HN 0.772 nan 8.280 nan 0.000 0.499 268 Y N -1.208 119.191 120.300 0.165 0.000 2.624 268 Y HA 0.446 4.987 4.550 -0.016 0.000 0.334 268 Y C -1.301 174.699 175.900 0.167 0.000 1.155 268 Y CA -1.564 56.647 58.100 0.185 0.000 1.046 268 Y CB 0.555 39.106 38.460 0.152 0.000 1.316 268 Y HN 0.810 nan 8.280 nan 0.000 0.457 269 C N 5.218 124.723 119.300 0.342 0.000 2.285 269 C HA 0.508 4.958 4.460 -0.016 0.000 0.335 269 C C -1.230 173.957 174.990 0.328 0.000 1.267 269 C CA -2.051 57.116 59.018 0.249 0.000 1.762 269 C CB 0.555 28.538 27.740 0.405 0.000 2.365 269 C HN 0.741 nan 8.230 nan 0.000 0.527 270 P HA -0.044 nan 4.420 nan 0.000 0.237 270 P C 1.157 178.558 177.300 0.168 0.000 1.178 270 P CA 0.876 64.153 63.100 0.294 0.000 0.766 270 P CB 0.029 31.880 31.700 0.251 0.000 0.876 271 R N -0.538 120.044 120.500 0.136 0.000 2.087 271 R HA 0.066 4.396 4.340 -0.016 0.000 0.216 271 R C 1.957 178.298 176.300 0.068 0.000 1.114 271 R CA 0.897 57.050 56.100 0.089 0.000 1.002 271 R CB -0.667 29.678 30.300 0.075 0.000 0.903 271 R HN 0.017 nan 8.270 nan 0.000 0.445 272 C N 1.028 120.378 119.300 0.084 0.000 2.446 272 C HA 0.067 4.517 4.460 -0.016 0.000 0.279 272 C C 0.701 175.654 174.990 -0.062 0.000 1.366 272 C CA 0.306 59.309 59.018 -0.024 0.000 1.763 272 C CB -0.595 27.092 27.740 -0.088 0.000 1.929 272 C HN 0.491 nan 8.230 nan 0.000 0.509 273 Q N 0.478 120.302 119.800 0.040 0.000 2.293 273 Q HA 0.518 4.848 4.340 -0.016 0.000 0.261 273 Q C -0.202 175.819 176.000 0.036 0.000 0.960 273 Q CA -0.213 55.611 55.803 0.035 0.000 0.882 273 Q CB 1.344 30.160 28.738 0.130 0.000 1.275 273 Q HN 0.363 nan 8.270 nan 0.000 0.445 274 R N 0.000 120.501 120.500 0.002 0.000 2.786 274 R HA 0.000 4.330 4.340 -0.016 0.000 0.208 274 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 274 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 274 R HN 0.000 nan 8.270 nan 0.000 0.535