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 2f5o_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 XXXXXXHLYV 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 0.000 177.292 177.300 -0.014 0.000 1.155 2 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 2 P CB 0.000 31.706 31.700 0.010 0.000 0.726 3 E N 0.320 120.519 120.200 -0.001 0.000 2.292 3 E HA 0.210 4.558 4.350 -0.002 0.000 0.258 3 E C 1.077 177.683 176.600 0.010 0.000 1.115 3 E CA -0.723 55.692 56.400 0.024 0.000 0.929 3 E CB 1.486 31.238 29.700 0.087 0.000 1.161 3 E HN 0.589 nan 8.360 nan 0.000 0.453 4 L N 1.801 123.015 121.223 -0.015 0.000 2.021 4 L HA -0.199 4.140 4.340 -0.002 0.000 0.215 4 L C -0.932 175.894 176.870 -0.072 0.000 1.074 4 L CA 1.903 56.701 54.840 -0.070 0.000 0.760 4 L CB -0.917 41.073 42.059 -0.115 0.000 0.889 4 L HN 0.386 nan 8.230 nan 0.000 0.433 5 P HA -0.170 nan 4.420 nan 0.000 0.215 5 P C 1.108 178.394 177.300 -0.024 0.000 1.157 5 P CA 1.506 64.565 63.100 -0.068 0.000 0.868 5 P CB 0.069 31.732 31.700 -0.063 0.000 0.788 6 E N -0.877 119.323 120.200 -0.000 0.000 2.110 6 E HA -0.112 4.237 4.350 -0.002 0.000 0.193 6 E C 1.978 178.582 176.600 0.006 0.000 0.988 6 E CA 0.894 57.300 56.400 0.009 0.000 0.804 6 E CB -1.084 28.626 29.700 0.017 0.000 0.745 6 E HN 0.009 nan 8.360 nan 0.000 0.458 7 V N 0.982 120.891 119.914 -0.009 0.000 2.343 7 V HA -0.236 3.882 4.120 -0.002 0.000 0.247 7 V C 2.293 178.377 176.094 -0.016 0.000 1.051 7 V CA 1.912 64.206 62.300 -0.010 0.000 1.036 7 V CB -0.411 31.385 31.823 -0.044 0.000 0.654 7 V HN 0.218 nan 8.190 nan 0.000 0.451 8 E N 0.486 120.670 120.200 -0.027 0.000 2.153 8 E HA -0.184 4.165 4.350 -0.002 0.000 0.194 8 E C 2.136 178.722 176.600 -0.023 0.000 0.988 8 E CA 1.978 58.360 56.400 -0.031 0.000 0.811 8 E CB -0.455 29.223 29.700 -0.036 0.000 0.746 8 E HN 0.572 nan 8.360 nan 0.000 0.466 9 T N 0.314 114.861 114.554 -0.011 0.000 2.812 9 T HA -0.016 4.333 4.350 -0.002 0.000 0.264 9 T C 1.872 176.576 174.700 0.007 0.000 1.042 9 T CA 1.229 63.328 62.100 -0.002 0.000 1.140 9 T CB -0.206 68.666 68.868 0.006 0.000 0.870 9 T HN 0.151 nan 8.240 nan 0.000 0.445 10 I N 0.775 121.357 120.570 0.020 0.000 2.226 10 I HA -0.168 4.001 4.170 -0.002 0.000 0.245 10 I C 2.832 178.948 176.117 -0.003 0.000 1.100 10 I CA 1.210 62.536 61.300 0.042 0.000 1.374 10 I CB -0.336 37.719 38.000 0.092 0.000 1.057 10 I HN 0.121 nan 8.210 nan 0.000 0.413 11 R N 1.130 121.607 120.500 -0.039 0.000 2.083 11 R HA -0.217 4.122 4.340 -0.002 0.000 0.237 11 R C 2.497 178.751 176.300 -0.077 0.000 1.137 11 R CA 1.726 57.768 56.100 -0.097 0.000 0.951 11 R CB -0.245 29.995 30.300 -0.099 0.000 0.851 11 R HN 0.255 nan 8.270 nan 0.000 0.434 12 R N -0.006 120.466 120.500 -0.045 0.000 2.075 12 R HA -0.090 4.249 4.340 -0.002 0.000 0.232 12 R C 2.112 178.397 176.300 -0.024 0.000 1.126 12 R CA 2.050 58.129 56.100 -0.035 0.000 0.963 12 R CB -0.199 30.087 30.300 -0.023 0.000 0.858 12 R HN 0.433 nan 8.270 nan 0.000 0.435 13 T N -1.589 112.959 114.554 -0.010 0.000 3.014 13 T HA 0.029 4.378 4.350 -0.002 0.000 0.263 13 T C 1.971 176.677 174.700 0.010 0.000 1.078 13 T CA 0.329 62.432 62.100 0.005 0.000 1.135 13 T CB -0.053 68.826 68.868 0.019 0.000 0.895 13 T HN 0.144 nan 8.240 nan 0.000 0.480 14 L N 0.035 121.261 121.223 0.005 0.000 2.095 14 L HA 0.180 4.519 4.340 -0.002 0.000 0.204 14 L C 2.636 179.499 176.870 -0.012 0.000 1.080 14 L CA 0.752 55.602 54.840 0.016 0.000 0.759 14 L CB -0.452 41.611 42.059 0.008 0.000 0.914 14 L HN 0.304 nan 8.230 nan 0.000 0.439 15 L N 0.804 121.996 121.223 -0.051 0.000 1.991 15 L HA -0.221 4.118 4.340 -0.002 0.000 0.221 15 L C -0.273 176.571 176.870 -0.044 0.000 1.079 15 L CA 2.185 56.989 54.840 -0.061 0.000 0.778 15 L CB -1.624 40.393 42.059 -0.070 0.000 0.893 15 L HN 0.201 nan 8.230 nan 0.000 0.437 16 P HA -0.184 nan 4.420 nan 0.000 0.219 16 P C 1.750 179.029 177.300 -0.035 0.000 1.146 16 P CA 1.508 64.588 63.100 -0.033 0.000 0.808 16 P CB -0.119 31.568 31.700 -0.021 0.000 0.779 17 L N -0.871 120.341 121.223 -0.018 0.000 2.551 17 L HA 0.050 4.389 4.340 -0.002 0.000 0.228 17 L C 2.277 179.113 176.870 -0.057 0.000 1.153 17 L CA 0.876 55.710 54.840 -0.010 0.000 0.851 17 L CB -0.620 41.461 42.059 0.038 0.000 0.959 17 L HN 0.045 nan 8.230 nan 0.000 0.451 18 I N -6.278 114.236 120.570 -0.093 0.000 4.730 18 I HA 0.195 4.364 4.170 -0.002 0.000 0.332 18 I C 0.770 176.741 176.117 -0.243 0.000 1.299 18 I CA -0.336 60.825 61.300 -0.232 0.000 1.294 18 I CB 0.604 38.541 38.000 -0.105 0.000 1.317 18 I HN -0.193 nan 8.210 nan 0.000 0.457 19 V N 4.204 124.038 119.914 -0.134 0.000 2.617 19 V HA 0.280 4.399 4.120 -0.002 0.000 0.304 19 V C 1.534 177.549 176.094 -0.131 0.000 1.040 19 V CA 2.038 64.273 62.300 -0.109 0.000 1.149 19 V CB 0.228 32.008 31.823 -0.071 0.000 0.914 19 V HN 0.849 nan 8.190 nan 0.000 0.487 20 G N 4.588 113.319 108.800 -0.114 0.000 2.199 20 G HA2 -0.241 3.718 3.960 -0.002 0.000 0.254 20 G HA3 -0.241 3.718 3.960 -0.002 0.000 0.254 20 G C 0.313 175.131 174.900 -0.136 0.000 0.982 20 G CA 0.461 45.500 45.100 -0.100 0.000 0.632 20 G HN 0.717 nan 8.290 nan 0.000 0.529 21 K N 0.967 121.211 120.400 -0.260 0.000 2.185 21 K HA 0.508 4.827 4.320 -0.002 0.000 0.271 21 K C -0.187 176.337 176.600 -0.126 0.000 1.013 21 K CA 0.130 56.218 56.287 -0.332 0.000 0.943 21 K CB 0.888 32.828 32.500 -0.933 0.000 0.998 21 K HN 0.115 nan 8.250 nan 0.000 0.468 22 T N 2.468 117.055 114.554 0.056 0.000 2.824 22 T HA 0.367 4.716 4.350 -0.002 0.000 0.280 22 T C 0.379 175.266 174.700 0.312 0.000 0.995 22 T CA -0.674 61.515 62.100 0.148 0.000 1.009 22 T CB 0.701 69.621 68.868 0.087 0.000 0.955 22 T HN 0.331 nan 8.240 nan 0.000 0.452 23 I N 2.662 123.395 120.570 0.272 0.000 2.471 23 I HA 0.157 4.325 4.170 -0.002 0.000 0.286 23 I C 1.436 177.620 176.117 0.112 0.000 1.079 23 I CA 0.124 61.551 61.300 0.212 0.000 1.398 23 I CB 0.973 39.059 38.000 0.143 0.000 1.403 23 I HN 0.812 nan 8.210 nan 0.000 0.530 24 E N 2.938 123.184 120.200 0.077 0.000 2.372 24 E HA 0.032 4.381 4.350 -0.002 0.000 0.201 24 E C -0.359 176.249 176.600 0.014 0.000 0.938 24 E CA 0.241 56.670 56.400 0.048 0.000 0.944 24 E CB 0.738 30.472 29.700 0.056 0.000 0.937 24 E HN 0.653 nan 8.360 nan 0.000 0.495 25 D N -1.081 119.311 120.400 -0.013 0.000 2.654 25 D HA 0.265 4.904 4.640 -0.002 0.000 0.231 25 D C -1.780 174.475 176.300 -0.075 0.000 1.239 25 D CA -0.508 53.470 54.000 -0.035 0.000 0.790 25 D CB 2.360 43.142 40.800 -0.030 0.000 1.480 25 D HN -0.166 nan 8.370 nan 0.000 0.442 26 V N 2.869 122.723 119.914 -0.100 0.000 2.525 26 V HA 0.557 4.675 4.120 -0.002 0.000 0.299 26 V C -0.347 175.610 176.094 -0.229 0.000 1.034 26 V CA -0.674 61.509 62.300 -0.196 0.000 0.863 26 V CB 1.795 33.543 31.823 -0.126 0.000 0.999 26 V HN 0.415 nan 8.190 nan 0.000 0.423 27 R N 4.840 125.141 120.500 -0.332 0.000 2.445 27 R HA 0.765 5.104 4.340 -0.002 0.000 0.308 27 R C -1.317 174.514 176.300 -0.783 0.000 0.961 27 R CA -0.639 55.179 56.100 -0.469 0.000 0.862 27 R CB 2.382 32.502 30.300 -0.301 0.000 1.144 27 R HN 0.570 nan 8.270 nan 0.000 0.447 28 I N 2.867 122.936 120.570 -0.834 0.000 2.436 28 I HA 0.243 4.412 4.170 -0.002 0.000 0.289 28 I C -0.188 175.473 176.117 -0.760 0.000 1.010 28 I CA -0.331 60.564 61.300 -0.676 0.000 1.098 28 I CB 1.411 39.183 38.000 -0.380 0.000 1.266 28 I HN 0.607 nan 8.210 nan 0.000 0.434 29 F N 4.089 124.098 119.950 0.098 0.000 2.704 29 F HA 0.192 4.717 4.527 -0.002 0.000 0.304 29 F C 0.430 176.410 175.800 0.300 0.000 1.094 29 F CA -0.366 57.732 58.000 0.163 0.000 1.275 29 F CB 0.375 39.478 39.000 0.171 0.000 1.073 29 F HN 0.420 nan 8.300 nan 0.000 0.586 30 W N 2.961 124.314 121.300 0.087 0.000 2.538 30 W HA 0.262 4.921 4.660 -0.002 0.000 0.291 30 W C -2.489 173.977 176.519 -0.088 0.000 1.020 30 W CA -1.828 55.516 57.345 -0.002 0.000 1.375 30 W CB 1.549 30.952 29.460 -0.094 0.000 1.247 30 W HN -0.123 nan 8.180 nan 0.000 0.377 31 P HA -0.242 nan 4.420 nan 0.000 0.217 31 P C 1.102 178.150 177.300 -0.419 0.000 1.151 31 P CA 2.181 65.038 63.100 -0.404 0.000 0.849 31 P CB 0.210 31.671 31.700 -0.398 0.000 0.787 32 N N -0.970 117.372 118.700 -0.597 0.000 2.348 32 N HA -0.131 4.607 4.740 -0.002 0.000 0.185 32 N C 1.327 176.765 175.510 -0.120 0.000 1.019 32 N CA 0.363 53.213 53.050 -0.333 0.000 0.880 32 N CB -0.295 38.027 38.487 -0.275 0.000 0.965 32 N HN 0.080 nan 8.380 nan 0.000 0.437 33 I N 0.958 121.512 120.570 -0.026 0.000 2.361 33 I HA -0.119 4.050 4.170 -0.002 0.000 0.251 33 I C 0.550 176.548 176.117 -0.198 0.000 1.133 33 I CA 0.732 62.024 61.300 -0.013 0.000 1.413 33 I CB -0.841 37.182 38.000 0.039 0.000 1.073 33 I HN 0.040 nan 8.210 nan 0.000 0.424 34 I N 2.109 122.469 120.570 -0.351 0.000 2.436 34 I HA 0.049 4.218 4.170 -0.002 0.000 0.289 34 I C 1.501 177.387 176.117 -0.385 0.000 1.083 34 I CA 0.382 61.361 61.300 -0.535 0.000 1.372 34 I CB 0.230 37.778 38.000 -0.753 0.000 1.408 34 I HN 0.044 nan 8.210 nan 0.000 0.516 35 R N 3.551 123.796 120.500 -0.425 0.000 2.250 35 R HA 0.227 4.566 4.340 -0.002 0.000 0.194 35 R C 0.260 176.399 176.300 -0.267 0.000 0.927 35 R CA 0.382 56.237 56.100 -0.410 0.000 1.052 35 R CB 0.020 29.890 30.300 -0.717 0.000 1.055 35 R HN 0.620 nan 8.270 nan 0.000 0.537 36 H N 0.589 119.450 119.070 -0.349 0.000 3.087 36 H HA 0.278 4.833 4.556 -0.002 0.000 0.348 36 H C -2.811 172.465 175.328 -0.086 0.000 1.092 36 H CA -1.808 54.125 56.048 -0.193 0.000 1.285 36 H CB 3.021 32.642 29.762 -0.235 0.000 1.875 36 H HN -0.207 nan 8.280 nan 0.000 0.512 37 P HA 0.063 nan 4.420 nan 0.000 0.270 37 P C 0.984 178.074 177.300 -0.350 0.000 1.223 37 P CA 0.215 62.827 63.100 -0.813 0.000 0.785 37 P CB 0.699 32.126 31.700 -0.456 0.000 0.923 38 R N 1.494 121.837 120.500 -0.262 0.000 2.096 38 R HA -0.145 4.193 4.340 -0.002 0.000 0.235 38 R C 0.938 177.140 176.300 -0.162 0.000 1.127 38 R CA 1.837 57.841 56.100 -0.160 0.000 0.968 38 R CB -1.586 28.659 30.300 -0.092 0.000 0.861 38 R HN 0.602 nan 8.270 nan 0.000 0.440 39 D N 0.167 120.480 120.400 -0.144 0.000 2.338 39 D HA 0.034 4.672 4.640 -0.002 0.000 0.255 39 D C 1.241 177.472 176.300 -0.115 0.000 1.237 39 D CA 0.614 54.541 54.000 -0.121 0.000 0.883 39 D CB 1.241 41.986 40.800 -0.091 0.000 1.087 39 D HN 0.335 nan 8.370 nan 0.000 0.485 40 S N 2.979 118.588 115.700 -0.152 0.000 2.442 40 S HA -0.182 4.287 4.470 -0.002 0.000 0.236 40 S C 1.398 175.967 174.600 -0.052 0.000 1.007 40 S CA 0.826 58.931 58.200 -0.158 0.000 0.965 40 S CB -0.200 62.853 63.200 -0.245 0.000 0.773 40 S HN 0.607 nan 8.310 nan 0.000 0.504 41 E N 1.430 121.594 120.200 -0.060 0.000 2.204 41 E HA 0.061 4.409 4.350 -0.002 0.000 0.194 41 E C 2.304 178.900 176.600 -0.007 0.000 0.989 41 E CA 0.887 57.266 56.400 -0.035 0.000 0.824 41 E CB -0.317 29.355 29.700 -0.048 0.000 0.756 41 E HN 0.747 nan 8.360 nan 0.000 0.477 42 A N 0.706 123.520 122.820 -0.009 0.000 1.930 42 A HA -0.114 4.205 4.320 -0.002 0.000 0.215 42 A C 1.899 179.497 177.584 0.024 0.000 1.176 42 A CA 0.558 52.588 52.037 -0.013 0.000 0.632 42 A CB -0.588 18.384 19.000 -0.046 0.000 0.819 42 A HN 0.347 nan 8.150 nan 0.000 0.445 43 F N 1.198 121.074 119.950 -0.124 0.000 2.069 43 F HA -0.146 4.380 4.527 -0.002 0.000 0.298 43 F C 2.487 178.249 175.800 -0.064 0.000 1.113 43 F CA 1.643 59.580 58.000 -0.104 0.000 1.214 43 F CB -0.316 38.609 39.000 -0.124 0.000 0.978 43 F HN 0.253 nan 8.300 nan 0.000 0.474 44 A N 0.566 123.505 122.820 0.199 0.000 1.858 44 A HA -0.082 4.236 4.320 -0.002 0.000 0.216 44 A C 2.402 179.968 177.584 -0.030 0.000 1.190 44 A CA 1.893 53.966 52.037 0.060 0.000 0.617 44 A CB -1.662 17.355 19.000 0.029 0.000 0.827 44 A HN 0.560 nan 8.150 nan 0.000 0.443 45 A N 0.786 123.593 122.820 -0.021 0.000 1.908 45 A HA -0.215 4.104 4.320 -0.002 0.000 0.218 45 A C 2.245 179.803 177.584 -0.044 0.000 1.181 45 A CA 1.946 53.965 52.037 -0.030 0.000 0.627 45 A CB -0.594 18.392 19.000 -0.023 0.000 0.818 45 A HN 0.729 nan 8.150 nan 0.000 0.445 46 R N -0.820 119.640 120.500 -0.066 0.000 2.148 46 R HA 0.032 4.371 4.340 -0.002 0.000 0.227 46 R C 1.781 178.029 176.300 -0.086 0.000 1.103 46 R CA 1.699 57.757 56.100 -0.072 0.000 0.983 46 R CB -0.453 29.800 30.300 -0.078 0.000 0.874 46 R HN 0.498 nan 8.270 nan 0.000 0.451 47 M N 1.081 120.604 119.600 -0.128 0.000 2.388 47 M HA 0.156 4.635 4.480 -0.002 0.000 0.265 47 M C 0.663 176.944 176.300 -0.032 0.000 1.088 47 M CA 0.497 55.734 55.300 -0.104 0.000 1.134 47 M CB 0.090 32.596 32.600 -0.157 0.000 1.384 47 M HN 0.013 nan 8.290 nan 0.000 0.447 48 I N 1.358 121.914 120.570 -0.023 0.000 2.752 48 I HA -0.097 4.072 4.170 -0.002 0.000 0.289 48 I C 1.346 177.469 176.117 0.011 0.000 1.197 48 I CA 0.895 62.197 61.300 0.003 0.000 1.432 48 I CB 0.061 38.059 38.000 -0.004 0.000 1.359 48 I HN 0.630 nan 8.210 nan 0.000 0.571 49 G N 4.157 112.975 108.800 0.030 0.000 2.195 49 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.246 49 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.246 49 G C 0.165 175.084 174.900 0.031 0.000 0.984 49 G CA -0.413 44.705 45.100 0.030 0.000 0.633 49 G HN 0.619 nan 8.290 nan 0.000 0.525 50 Q N 0.664 120.483 119.800 0.032 0.000 2.230 50 Q HA 0.581 4.920 4.340 -0.002 0.000 0.248 50 Q C -0.400 175.631 176.000 0.050 0.000 0.915 50 Q CA -0.058 55.762 55.803 0.028 0.000 0.900 50 Q CB 1.371 30.114 28.738 0.010 0.000 1.229 50 Q HN 0.199 nan 8.270 nan 0.000 0.439 51 T N 1.014 115.588 114.554 0.033 0.000 2.867 51 T HA 0.276 4.624 4.350 -0.002 0.000 0.282 51 T C -0.156 174.553 174.700 0.015 0.000 1.000 51 T CA -0.615 61.500 62.100 0.025 0.000 1.042 51 T CB 1.135 70.006 68.868 0.005 0.000 0.973 51 T HN 0.255 nan 8.240 nan 0.000 0.465 52 V N 5.028 124.942 119.914 -0.000 0.000 2.479 52 V HA 0.153 4.271 4.120 -0.002 0.000 0.281 52 V C 1.223 177.307 176.094 -0.017 0.000 1.031 52 V CA 0.023 62.324 62.300 0.002 0.000 1.038 52 V CB 0.617 32.428 31.823 -0.019 0.000 0.981 52 V HN 0.743 nan 8.190 nan 0.000 0.478 53 R N 3.172 123.670 120.500 -0.002 0.000 2.279 53 R HA 0.384 4.722 4.340 -0.002 0.000 0.195 53 R C 0.647 176.935 176.300 -0.020 0.000 0.905 53 R CA 0.660 56.752 56.100 -0.014 0.000 1.044 53 R CB 0.914 31.210 30.300 -0.007 0.000 1.056 53 R HN 0.800 nan 8.270 nan 0.000 0.535 54 G N 0.311 109.101 108.800 -0.018 0.000 2.550 54 G HA2 0.481 4.440 3.960 -0.002 0.000 0.293 54 G HA3 0.481 4.440 3.960 -0.002 0.000 0.293 54 G C -2.221 172.630 174.900 -0.080 0.000 1.402 54 G CA -0.498 44.576 45.100 -0.044 0.000 0.784 54 G HN -0.011 nan 8.290 nan 0.000 0.482 55 L N 0.091 121.234 121.223 -0.132 0.000 2.580 55 L HA 0.670 5.008 4.340 -0.002 0.000 0.266 55 L C -0.544 176.211 176.870 -0.191 0.000 0.955 55 L CA -0.468 54.218 54.840 -0.257 0.000 0.886 55 L CB 1.716 43.555 42.059 -0.366 0.000 1.263 55 L HN 0.745 nan 8.230 nan 0.000 0.406 56 E N 3.318 123.416 120.200 -0.170 0.000 2.316 56 E HA 0.677 5.026 4.350 -0.002 0.000 0.258 56 E C -1.206 175.339 176.600 -0.091 0.000 0.952 56 E CA -1.138 55.203 56.400 -0.100 0.000 0.818 56 E CB 2.497 32.166 29.700 -0.053 0.000 1.260 56 E HN 0.472 nan 8.360 nan 0.000 0.416 57 R N 0.802 121.279 120.500 -0.039 0.000 2.621 57 R HA 0.439 4.777 4.340 -0.002 0.000 0.284 57 R C -1.250 175.075 176.300 0.042 0.000 0.998 57 R CA -0.596 55.504 56.100 -0.000 0.000 0.895 57 R CB 1.339 31.628 30.300 -0.018 0.000 1.195 57 R HN 0.455 nan 8.270 nan 0.000 0.450 58 R N 2.629 123.194 120.500 0.108 0.000 2.473 58 R HA 0.337 4.675 4.340 -0.002 0.000 0.303 58 R C -0.020 176.404 176.300 0.206 0.000 1.002 58 R CA 0.108 56.286 56.100 0.131 0.000 0.884 58 R CB 1.960 32.333 30.300 0.122 0.000 1.173 58 R HN 1.023 nan 8.270 nan 0.000 0.464 59 G N 2.877 111.752 108.800 0.125 0.000 2.583 59 G HA2 -0.393 3.565 3.960 -0.002 0.000 0.292 59 G HA3 -0.393 3.565 3.960 -0.002 0.000 0.292 59 G C 0.360 175.282 174.900 0.037 0.000 1.203 59 G CA 0.238 45.403 45.100 0.108 0.000 0.987 59 G HN 0.585 nan 8.290 nan 0.000 0.554 60 K N 0.034 120.402 120.400 -0.053 0.000 2.374 60 K HA 0.314 4.633 4.320 -0.002 0.000 0.196 60 K C 0.171 176.553 176.600 -0.363 0.000 1.023 60 K CA -0.196 55.953 56.287 -0.230 0.000 1.103 60 K CB 0.184 32.499 32.500 -0.308 0.000 0.848 60 K HN 0.252 nan 8.250 nan 0.000 0.528 61 F N 1.220 121.183 119.950 0.022 0.000 2.399 61 F HA 0.141 4.666 4.527 -0.002 0.000 0.342 61 F C 0.430 176.249 175.800 0.033 0.000 1.106 61 F CA -0.926 57.118 58.000 0.073 0.000 1.196 61 F CB 0.524 39.610 39.000 0.143 0.000 1.163 61 F HN -0.214 nan 8.300 nan 0.000 0.547 62 L N 3.540 124.913 121.223 0.250 0.000 2.309 62 L HA 0.378 4.716 4.340 -0.002 0.000 0.282 62 L C -0.268 176.658 176.870 0.093 0.000 1.036 62 L CA -0.879 53.997 54.840 0.059 0.000 0.806 62 L CB 1.423 43.479 42.059 -0.005 0.000 1.220 62 L HN 0.546 nan 8.230 nan 0.000 0.429 63 K N 4.149 124.520 120.400 -0.050 0.000 2.449 63 K HA 0.394 4.713 4.320 -0.002 0.000 0.257 63 K C -1.358 175.200 176.600 -0.069 0.000 0.989 63 K CA -0.396 55.912 56.287 0.035 0.000 0.916 63 K CB 0.524 33.044 32.500 0.033 0.000 1.136 63 K HN 0.285 nan 8.250 nan 0.000 0.439 64 F N 4.778 124.722 119.950 -0.011 0.000 2.420 64 F HA 0.271 4.796 4.527 -0.002 0.000 0.352 64 F C 0.278 176.052 175.800 -0.043 0.000 1.108 64 F CA -0.712 57.251 58.000 -0.062 0.000 1.162 64 F CB 0.817 39.737 39.000 -0.134 0.000 1.118 64 F HN 0.207 nan 8.300 nan 0.000 0.510 65 L N 5.389 126.669 121.223 0.095 0.000 2.264 65 L HA 0.326 4.664 4.340 -0.002 0.000 0.289 65 L C -0.234 176.667 176.870 0.051 0.000 1.044 65 L CA -0.535 54.339 54.840 0.057 0.000 0.807 65 L CB 0.634 42.703 42.059 0.017 0.000 1.192 65 L HN 0.494 nan 8.230 nan 0.000 0.425 66 L N 1.585 122.832 121.223 0.040 0.000 2.755 66 L HA 0.405 4.743 4.340 -0.002 0.000 0.243 66 L C 1.095 177.974 176.870 0.016 0.000 1.579 66 L CA -0.260 54.594 54.840 0.023 0.000 1.669 66 L CB 0.135 42.197 42.059 0.006 0.000 2.294 66 L HN 0.481 nan 8.230 nan 0.000 0.588 67 D N -0.381 120.026 120.400 0.011 0.000 2.110 67 D HA -0.061 4.577 4.640 -0.002 0.000 0.202 67 D C 1.929 178.236 176.300 0.012 0.000 0.975 67 D CA 1.227 55.233 54.000 0.010 0.000 0.839 67 D CB 0.626 41.431 40.800 0.009 0.000 0.996 67 D HN 0.391 nan 8.370 nan 0.000 0.464 68 R N -0.080 120.427 120.500 0.012 0.000 2.287 68 R HA 0.050 4.388 4.340 -0.002 0.000 0.197 68 R C -0.293 176.022 176.300 0.026 0.000 0.900 68 R CA 0.093 56.203 56.100 0.017 0.000 1.052 68 R CB 0.719 31.028 30.300 0.015 0.000 1.117 68 R HN -0.091 nan 8.270 nan 0.000 0.568 69 D N 0.205 120.618 120.400 0.022 0.000 2.384 69 D HA 0.478 5.117 4.640 -0.002 0.000 0.250 69 D C -1.159 175.170 176.300 0.048 0.000 1.029 69 D CA -0.336 53.685 54.000 0.036 0.000 0.990 69 D CB 1.987 42.789 40.800 0.004 0.000 1.175 69 D HN 0.277 nan 8.370 nan 0.000 0.532 70 A N 0.820 123.689 122.820 0.081 0.000 2.342 70 A HA 0.585 4.904 4.320 -0.002 0.000 0.323 70 A C -1.011 176.649 177.584 0.125 0.000 1.125 70 A CA -0.697 51.403 52.037 0.104 0.000 0.785 70 A CB 1.020 20.087 19.000 0.112 0.000 1.221 70 A HN 0.510 nan 8.150 nan 0.000 0.463 71 L N 4.079 125.393 121.223 0.153 0.000 2.287 71 L HA 0.510 4.848 4.340 -0.002 0.000 0.287 71 L C -1.321 175.740 176.870 0.319 0.000 1.022 71 L CA -0.784 54.160 54.840 0.172 0.000 0.814 71 L CB 0.834 42.895 42.059 0.003 0.000 1.217 71 L HN 0.523 nan 8.230 nan 0.000 0.420 72 I N 4.086 124.855 120.570 0.332 0.000 2.321 72 I HA 0.301 4.469 4.170 -0.002 0.000 0.291 72 I C 0.221 176.612 176.117 0.457 0.000 0.998 72 I CA -0.056 61.450 61.300 0.344 0.000 1.227 72 I CB 1.197 39.325 38.000 0.214 0.000 1.368 72 I HN 0.508 nan 8.210 nan 0.000 0.466 73 S N 6.501 122.515 115.700 0.524 0.000 2.521 73 S HA 0.499 4.968 4.470 -0.002 0.000 0.295 73 S C -1.078 173.844 174.600 0.536 0.000 1.098 73 S CA -0.436 58.081 58.200 0.528 0.000 0.999 73 S CB 1.349 64.918 63.200 0.615 0.000 1.034 73 S HN 0.647 nan 8.310 nan 0.000 0.483 74 H N 5.195 124.481 119.070 0.361 0.000 2.658 74 H HA 0.416 4.971 4.556 -0.002 0.000 0.337 74 H C 0.236 175.680 175.328 0.194 0.000 1.009 74 H CA -0.465 55.698 56.048 0.191 0.000 1.231 74 H CB 1.397 31.204 29.762 0.076 0.000 1.508 74 H HN 0.673 nan 8.280 nan 0.000 0.517 75 L N 3.721 125.032 121.223 0.147 0.000 2.558 75 L HA 0.045 4.383 4.340 -0.002 0.000 0.225 75 L C 1.367 178.414 176.870 0.294 0.000 1.128 75 L CA 0.002 55.006 54.840 0.274 0.000 0.868 75 L CB -0.118 42.047 42.059 0.176 0.000 1.006 75 L HN 0.558 nan 8.230 nan 0.000 0.454 76 R N 0.158 120.913 120.500 0.424 0.000 3.794 76 R HA -0.277 4.062 4.340 -0.002 0.000 0.485 76 R C 1.559 177.979 176.300 0.200 0.000 0.241 76 R CA 2.093 58.428 56.100 0.392 0.000 1.522 76 R CB -1.555 28.983 30.300 0.398 0.000 0.988 76 R HN 0.247 nan 8.270 nan 0.000 0.570 77 M N 0.089 119.779 119.600 0.151 0.000 2.200 77 M HA 0.040 4.518 4.480 -0.002 0.000 0.265 77 M C 0.887 177.198 176.300 0.019 0.000 1.066 77 M CA 2.111 57.445 55.300 0.056 0.000 1.127 77 M CB -0.313 32.287 32.600 -0.001 0.000 1.379 77 M HN 0.525 nan 8.290 nan 0.000 0.420 78 E N 0.549 120.757 120.200 0.014 0.000 2.676 78 E HA 0.326 4.674 4.350 -0.002 0.000 0.222 78 E C 0.674 177.249 176.600 -0.041 0.000 0.968 78 E CA -0.336 56.047 56.400 -0.028 0.000 1.090 78 E CB 0.854 30.506 29.700 -0.080 0.000 1.066 78 E HN 0.499 nan 8.360 nan 0.000 0.496 79 G N 1.100 109.911 108.800 0.019 0.000 2.614 79 G HA2 0.490 4.449 3.960 -0.002 0.000 0.239 79 G HA3 0.490 4.449 3.960 -0.002 0.000 0.239 79 G C -0.100 174.740 174.900 -0.100 0.000 1.240 79 G CA 0.252 45.311 45.100 -0.068 0.000 0.842 79 G HN 0.270 nan 8.290 nan 0.000 0.584 80 R N -0.126 120.210 120.500 -0.273 0.000 2.629 80 R HA 0.640 4.978 4.340 -0.002 0.000 0.266 80 R C -1.683 174.535 176.300 -0.137 0.000 1.051 80 R CA -0.881 55.155 56.100 -0.107 0.000 0.895 80 R CB 0.697 30.954 30.300 -0.072 0.000 1.246 80 R HN 0.727 nan 8.270 nan 0.000 0.459 81 Y N 0.308 120.711 120.300 0.171 0.000 2.446 81 Y HA 0.830 5.379 4.550 -0.002 0.000 0.338 81 Y C 0.646 176.644 175.900 0.164 0.000 1.055 81 Y CA -0.239 58.000 58.100 0.232 0.000 1.101 81 Y CB 2.786 41.439 38.460 0.322 0.000 1.221 81 Y HN 1.098 nan 8.280 nan 0.000 0.460 82 A N 1.505 124.549 122.820 0.372 0.000 2.572 82 A HA 0.797 5.116 4.320 -0.002 0.000 0.295 82 A C -2.002 175.734 177.584 0.253 0.000 1.072 82 A CA -0.690 51.492 52.037 0.242 0.000 0.691 82 A CB 1.325 20.415 19.000 0.149 0.000 1.291 82 A HN 0.430 nan 8.150 nan 0.000 0.404 83 V N 0.867 120.903 119.914 0.202 0.000 2.417 83 V HA 0.809 4.928 4.120 -0.002 0.000 0.291 83 V C 0.390 176.578 176.094 0.156 0.000 1.024 83 V CA 0.499 62.926 62.300 0.211 0.000 0.861 83 V CB 0.922 32.861 31.823 0.194 0.000 0.985 83 V HN 1.677 nan 8.190 nan 0.000 0.436 84 A N 3.353 126.266 122.820 0.155 0.000 2.568 84 A HA 0.827 5.146 4.320 -0.002 0.000 0.291 84 A C -0.393 177.257 177.584 0.109 0.000 1.159 84 A CA -0.467 51.636 52.037 0.110 0.000 0.679 84 A CB 1.585 20.635 19.000 0.084 0.000 1.285 84 A HN 0.718 nan 8.150 nan 0.000 0.428 85 S N -0.389 115.359 115.700 0.080 0.000 2.565 85 S HA 0.437 4.906 4.470 -0.002 0.000 0.276 85 S C 1.249 175.886 174.600 0.062 0.000 1.326 85 S CA 0.214 58.457 58.200 0.073 0.000 1.045 85 S CB 0.940 64.172 63.200 0.053 0.000 0.918 85 S HN 1.876 nan 8.310 nan 0.000 0.505 86 A N 4.799 127.657 122.820 0.064 0.000 2.172 86 A HA 0.108 4.427 4.320 -0.002 0.000 0.216 86 A C 1.756 179.359 177.584 0.033 0.000 1.154 86 A CA 0.804 52.870 52.037 0.048 0.000 0.701 86 A CB -0.545 18.485 19.000 0.049 0.000 0.789 86 A HN 0.873 nan 8.150 nan 0.000 0.465 87 L N -0.526 120.716 121.223 0.032 0.000 2.395 87 L HA 0.030 4.369 4.340 -0.002 0.000 0.218 87 L C 0.321 177.198 176.870 0.012 0.000 1.130 87 L CA 0.172 55.025 54.840 0.021 0.000 0.826 87 L CB -0.270 41.801 42.059 0.021 0.000 0.941 87 L HN 0.222 nan 8.230 nan 0.000 0.451 88 E N 0.544 120.752 120.200 0.013 0.000 2.277 88 E HA 0.329 4.677 4.350 -0.002 0.000 0.274 88 E C -2.032 174.562 176.600 -0.010 0.000 1.022 88 E CA -2.268 54.133 56.400 0.003 0.000 0.853 88 E CB 0.271 29.977 29.700 0.009 0.000 1.086 88 E HN -0.090 nan 8.360 nan 0.000 0.397 89 P HA 0.019 nan 4.420 nan 0.000 0.267 89 P C -0.400 176.868 177.300 -0.052 0.000 1.200 89 P CA -0.433 62.641 63.100 -0.043 0.000 0.772 89 P CB 0.365 32.037 31.700 -0.046 0.000 0.855 90 L N 2.875 124.049 121.223 -0.080 0.000 2.416 90 L HA 0.089 4.428 4.340 -0.002 0.000 0.272 90 L C 0.836 177.639 176.870 -0.110 0.000 1.161 90 L CA 0.229 55.012 54.840 -0.095 0.000 0.845 90 L CB -0.485 41.483 42.059 -0.152 0.000 1.119 90 L HN 0.442 nan 8.230 nan 0.000 0.464 91 E N 4.618 124.761 120.200 -0.094 0.000 2.409 91 E HA 0.145 4.494 4.350 -0.002 0.000 0.257 91 E C -2.165 174.327 176.600 -0.180 0.000 1.150 91 E CA -1.316 55.019 56.400 -0.108 0.000 0.942 91 E CB -0.138 29.518 29.700 -0.073 0.000 0.979 91 E HN 0.458 nan 8.360 nan 0.000 0.447 92 P HA -0.014 nan 4.420 nan 0.000 0.272 92 P C -1.021 176.000 177.300 -0.466 0.000 1.223 92 P CA 0.224 63.062 63.100 -0.437 0.000 0.784 92 P CB 0.434 31.813 31.700 -0.535 0.000 0.923 93 H N -1.881 117.058 119.070 -0.219 0.000 2.839 93 H HA -0.116 4.439 4.556 -0.002 0.000 0.298 93 H C -0.527 174.351 175.328 -0.750 0.000 1.224 93 H CA 0.700 56.512 56.048 -0.393 0.000 1.144 93 H CB -2.697 26.921 29.762 -0.240 0.000 1.372 93 H HN 0.312 nan 8.280 nan 0.000 0.408 94 T N 1.628 115.919 114.554 -0.439 0.000 2.728 94 T HA 0.198 4.547 4.350 -0.002 0.000 0.296 94 T C 1.217 175.804 174.700 -0.188 0.000 0.940 94 T CA -0.440 61.483 62.100 -0.295 0.000 1.013 94 T CB 0.814 69.609 68.868 -0.122 0.000 0.912 94 T HN 0.381 nan 8.240 nan 0.000 0.484 95 H N 1.380 120.610 119.070 0.267 0.000 2.639 95 H HA 0.335 4.890 4.556 -0.002 0.000 0.267 95 H C 0.261 175.772 175.328 0.305 0.000 0.958 95 H CA 0.236 56.511 56.048 0.380 0.000 1.221 95 H CB 0.766 30.740 29.762 0.353 0.000 1.446 95 H HN 0.264 nan 8.280 nan 0.000 0.512 96 V N 1.696 121.806 119.914 0.326 0.000 2.668 96 V HA 0.315 4.433 4.120 -0.002 0.000 0.304 96 V C -0.583 175.497 176.094 -0.024 0.000 1.071 96 V CA -0.794 61.512 62.300 0.010 0.000 0.894 96 V CB 2.950 34.761 31.823 -0.019 0.000 1.008 96 V HN -0.152 nan 8.190 nan 0.000 0.425 97 V N 4.796 124.577 119.914 -0.223 0.000 2.531 97 V HA 0.564 4.683 4.120 -0.002 0.000 0.301 97 V C -1.058 174.791 176.094 -0.409 0.000 1.034 97 V CA -0.530 61.696 62.300 -0.124 0.000 0.865 97 V CB 1.916 33.785 31.823 0.077 0.000 0.995 97 V HN 0.694 nan 8.190 nan 0.000 0.424 98 F N 2.881 122.754 119.950 -0.129 0.000 2.385 98 F HA 0.459 4.984 4.527 -0.002 0.000 0.360 98 F C 0.478 175.922 175.800 -0.592 0.000 1.122 98 F CA -0.484 57.315 58.000 -0.335 0.000 1.090 98 F CB 1.002 39.760 39.000 -0.403 0.000 1.150 98 F HN 0.344 nan 8.300 nan 0.000 0.472 99 C N 4.760 123.879 119.300 -0.302 0.000 2.325 99 C HA 0.527 4.986 4.460 -0.002 0.000 0.347 99 C C 0.049 174.878 174.990 -0.269 0.000 1.263 99 C CA -0.926 57.938 59.018 -0.256 0.000 1.806 99 C CB -0.991 26.698 27.740 -0.084 0.000 2.405 99 C HN 0.519 nan 8.230 nan 0.000 0.537 100 F N 1.292 121.296 119.950 0.090 0.000 2.403 100 F HA 0.361 4.887 4.527 -0.002 0.000 0.326 100 F C 1.958 177.788 175.800 0.050 0.000 1.081 100 F CA -0.771 57.269 58.000 0.066 0.000 1.041 100 F CB 0.627 39.663 39.000 0.061 0.000 1.234 100 F HN 0.667 nan 8.300 nan 0.000 0.503 101 T N -3.198 111.509 114.554 0.255 0.000 2.977 101 T HA -0.168 4.180 4.350 -0.002 0.000 0.271 101 T C 0.959 175.730 174.700 0.119 0.000 1.105 101 T CA 1.252 63.437 62.100 0.141 0.000 1.116 101 T CB -0.498 68.432 68.868 0.104 0.000 0.878 101 T HN 0.620 nan 8.240 nan 0.000 0.509 102 D N 0.914 121.401 120.400 0.145 0.000 2.328 102 D HA 0.202 4.841 4.640 -0.002 0.000 0.226 102 D C 1.629 177.994 176.300 0.109 0.000 1.066 102 D CA 0.487 54.549 54.000 0.103 0.000 0.861 102 D CB -0.726 40.119 40.800 0.074 0.000 0.912 102 D HN 0.565 nan 8.370 nan 0.000 0.521 103 G N 0.166 109.044 108.800 0.129 0.000 2.176 103 G HA2 -0.285 3.673 3.960 -0.002 0.000 0.253 103 G HA3 -0.285 3.673 3.960 -0.002 0.000 0.253 103 G C 0.404 175.382 174.900 0.130 0.000 0.979 103 G CA 0.542 45.705 45.100 0.106 0.000 0.641 103 G HN 0.832 nan 8.290 nan 0.000 0.530 104 S N -0.626 115.196 115.700 0.202 0.000 2.713 104 S HA 0.817 5.286 4.470 -0.002 0.000 0.283 104 S C -0.313 174.465 174.600 0.297 0.000 1.161 104 S CA -0.172 58.175 58.200 0.245 0.000 0.999 104 S CB 2.362 65.721 63.200 0.266 0.000 1.039 104 S HN 0.496 nan 8.310 nan 0.000 0.548 105 E N -0.364 119.985 120.200 0.250 0.000 2.356 105 E HA 0.483 4.832 4.350 -0.002 0.000 0.275 105 E C -1.786 174.942 176.600 0.213 0.000 0.904 105 E CA -0.858 55.595 56.400 0.088 0.000 0.757 105 E CB 1.986 31.718 29.700 0.054 0.000 1.232 105 E HN 0.473 nan 8.360 nan 0.000 0.442 106 L N 1.995 123.302 121.223 0.140 0.000 2.287 106 L HA 0.469 4.808 4.340 -0.002 0.000 0.287 106 L C -1.088 176.019 176.870 0.394 0.000 1.022 106 L CA -0.133 54.921 54.840 0.357 0.000 0.814 106 L CB 0.720 43.006 42.059 0.379 0.000 1.217 106 L HN 0.432 nan 8.230 nan 0.000 0.420 107 R N 4.297 125.031 120.500 0.390 0.000 2.514 107 R HA 0.399 4.738 4.340 -0.002 0.000 0.301 107 R C -1.595 174.944 176.300 0.400 0.000 0.962 107 R CA -0.484 55.813 56.100 0.328 0.000 0.882 107 R CB 1.596 32.006 30.300 0.183 0.000 1.143 107 R HN 0.646 nan 8.270 nan 0.000 0.452 108 Y N 2.666 123.082 120.300 0.194 0.000 2.331 108 Y HA 0.457 5.006 4.550 -0.002 0.000 0.338 108 Y C -0.592 175.293 175.900 -0.026 0.000 0.976 108 Y CA -0.650 57.444 58.100 -0.010 0.000 1.137 108 Y CB 0.967 39.438 38.460 0.018 0.000 1.172 108 Y HN 0.407 nan 8.280 nan 0.000 0.478 109 R N 4.084 124.150 120.500 -0.723 0.000 2.740 109 R HA 0.390 4.728 4.340 -0.002 0.000 0.282 109 R C -1.828 174.060 176.300 -0.686 0.000 0.969 109 R CA -1.008 54.763 56.100 -0.549 0.000 0.918 109 R CB 1.727 31.863 30.300 -0.274 0.000 1.175 109 R HN 0.646 nan 8.270 nan 0.000 0.464 110 D N 2.067 122.259 120.400 -0.346 0.000 2.333 110 D HA 0.037 4.676 4.640 -0.002 0.000 0.225 110 D C 0.588 176.873 176.300 -0.025 0.000 1.345 110 D CA -0.257 53.643 54.000 -0.166 0.000 0.971 110 D CB 1.641 42.418 40.800 -0.039 0.000 1.451 110 D HN 0.209 nan 8.370 nan 0.000 0.561 111 V N 3.668 123.453 119.914 -0.215 0.000 2.332 111 V HA -0.217 3.902 4.120 -0.002 0.000 0.248 111 V C 2.379 178.291 176.094 -0.302 0.000 1.055 111 V CA 1.652 63.657 62.300 -0.491 0.000 1.038 111 V CB -0.305 31.217 31.823 -0.503 0.000 0.651 111 V HN 0.382 nan 8.190 nan 0.000 0.450 112 R N 0.111 120.487 120.500 -0.206 0.000 2.236 112 R HA 0.048 4.386 4.340 -0.002 0.000 0.208 112 R C 1.080 177.338 176.300 -0.071 0.000 1.036 112 R CA 0.445 56.418 56.100 -0.210 0.000 1.001 112 R CB -0.309 29.790 30.300 -0.335 0.000 0.896 112 R HN 0.519 nan 8.270 nan 0.000 0.464 113 K N -1.578 118.808 120.400 -0.024 0.000 3.129 113 K HA -0.210 4.109 4.320 -0.002 0.000 0.273 113 K C -0.136 176.629 176.600 0.275 0.000 1.123 113 K CA 0.605 56.868 56.287 -0.040 0.000 0.800 113 K CB -1.495 30.725 32.500 -0.467 0.000 1.238 113 K HN 0.122 nan 8.250 nan 0.000 0.492 114 F N 0.338 120.315 119.950 0.046 0.000 2.698 114 F HA 0.142 4.667 4.527 -0.002 0.000 0.295 114 F C 2.020 177.909 175.800 0.148 0.000 1.124 114 F CA 0.475 58.526 58.000 0.085 0.000 1.426 114 F CB 0.152 39.190 39.000 0.064 0.000 1.120 114 F HN 0.175 nan 8.300 nan 0.000 0.583 115 G N 0.070 109.098 108.800 0.381 0.000 2.636 115 G HA2 0.388 4.346 3.960 -0.002 0.000 0.246 115 G HA3 0.388 4.346 3.960 -0.002 0.000 0.246 115 G C -0.238 174.784 174.900 0.203 0.000 1.216 115 G CA 0.242 45.547 45.100 0.342 0.000 0.854 115 G HN 0.213 nan 8.290 nan 0.000 0.572 116 T N -2.186 112.488 114.554 0.200 0.000 2.896 116 T HA 0.726 5.074 4.350 -0.002 0.000 0.297 116 T C -0.448 174.363 174.700 0.185 0.000 1.108 116 T CA -0.911 61.284 62.100 0.157 0.000 1.004 116 T CB 1.921 70.947 68.868 0.264 0.000 1.159 116 T HN 0.416 nan 8.240 nan 0.000 0.499 117 M N 1.943 121.593 119.600 0.084 0.000 2.326 117 M HA 0.440 4.919 4.480 -0.002 0.000 0.292 117 M C -1.655 174.710 176.300 0.109 0.000 1.081 117 M CA -0.531 54.877 55.300 0.181 0.000 0.919 117 M CB 2.247 34.908 32.600 0.102 0.000 1.634 117 M HN 0.813 nan 8.290 nan 0.000 0.451 118 H N 0.709 119.927 119.070 0.247 0.000 2.679 118 H HA 0.713 5.268 4.556 -0.002 0.000 0.360 118 H C -1.227 174.188 175.328 0.146 0.000 1.105 118 H CA -0.590 55.555 56.048 0.161 0.000 1.196 118 H CB 2.154 32.007 29.762 0.150 0.000 1.636 118 H HN 0.337 nan 8.280 nan 0.000 0.531 119 V N 3.979 123.966 119.914 0.122 0.000 2.540 119 V HA 0.434 4.552 4.120 -0.002 0.000 0.302 119 V C -1.166 174.840 176.094 -0.146 0.000 1.035 119 V CA -0.652 61.663 62.300 0.026 0.000 0.873 119 V CB 0.861 32.636 31.823 -0.080 0.000 0.992 119 V HN 0.673 nan 8.190 nan 0.000 0.428 120 Y N 1.327 121.721 120.300 0.157 0.000 2.615 120 Y HA 0.718 5.267 4.550 -0.002 0.000 0.341 120 Y C 0.463 176.396 175.900 0.055 0.000 1.089 120 Y CA -0.830 57.332 58.100 0.103 0.000 1.049 120 Y CB 1.762 40.228 38.460 0.011 0.000 1.296 120 Y HN 0.731 nan 8.280 nan 0.000 0.470 121 A N 1.823 124.778 122.820 0.224 0.000 2.531 121 A HA 0.124 4.442 4.320 -0.002 0.000 0.236 121 A C 1.127 178.772 177.584 0.103 0.000 1.062 121 A CA -0.089 52.020 52.037 0.120 0.000 0.760 121 A CB 0.219 19.272 19.000 0.089 0.000 0.995 121 A HN 0.960 nan 8.150 nan 0.000 0.501 122 K N 1.085 121.525 120.400 0.068 0.000 2.034 122 K HA -0.202 4.116 4.320 -0.002 0.000 0.214 122 K C 1.715 178.328 176.600 0.023 0.000 1.051 122 K CA 1.849 58.165 56.287 0.048 0.000 0.931 122 K CB -0.102 32.418 32.500 0.032 0.000 0.715 122 K HN 0.932 nan 8.250 nan 0.000 0.446 123 E N 0.971 121.179 120.200 0.013 0.000 2.463 123 E HA -0.225 4.124 4.350 -0.002 0.000 0.201 123 E C 1.280 177.863 176.600 -0.029 0.000 1.045 123 E CA 1.269 57.665 56.400 -0.006 0.000 0.872 123 E CB 0.038 29.736 29.700 -0.003 0.000 0.797 123 E HN 0.482 nan 8.360 nan 0.000 0.538 124 E N -0.066 120.114 120.200 -0.033 0.000 2.434 124 E HA 0.188 4.536 4.350 -0.002 0.000 0.207 124 E C 1.910 178.393 176.600 -0.196 0.000 0.929 124 E CA 0.529 56.868 56.400 -0.102 0.000 1.001 124 E CB 0.183 29.833 29.700 -0.084 0.000 1.016 124 E HN 0.264 nan 8.360 nan 0.000 0.502 125 A N 1.670 124.424 122.820 -0.111 0.000 1.917 125 A HA -0.235 4.083 4.320 -0.002 0.000 0.219 125 A C 1.611 179.083 177.584 -0.186 0.000 1.182 125 A CA 2.010 53.968 52.037 -0.132 0.000 0.633 125 A CB -0.513 18.508 19.000 0.036 0.000 0.819 125 A HN 0.214 nan 8.150 nan 0.000 0.448 126 D N -0.715 119.608 120.400 -0.129 0.000 2.350 126 D HA -0.062 4.577 4.640 -0.002 0.000 0.216 126 D C 1.683 177.894 176.300 -0.147 0.000 0.968 126 D CA 0.795 54.722 54.000 -0.122 0.000 0.894 126 D CB -0.182 40.572 40.800 -0.075 0.000 0.909 126 D HN 0.604 nan 8.370 nan 0.000 0.520 127 R N -0.113 120.278 120.500 -0.182 0.000 2.362 127 R HA 0.228 4.566 4.340 -0.002 0.000 0.227 127 R C 0.577 176.732 176.300 -0.241 0.000 0.905 127 R CA -0.251 55.744 56.100 -0.175 0.000 1.067 127 R CB 0.903 31.118 30.300 -0.141 0.000 1.078 127 R HN -0.102 nan 8.270 nan 0.000 0.516 128 R N 1.020 121.305 120.500 -0.357 0.000 2.939 128 R HA 0.465 4.804 4.340 -0.002 0.000 0.254 128 R C -2.718 173.371 176.300 -0.353 0.000 1.123 128 R CA -2.541 53.287 56.100 -0.454 0.000 1.020 128 R CB 0.622 30.301 30.300 -1.035 0.000 1.206 128 R HN -0.148 nan 8.270 nan 0.000 0.491 129 P HA 0.157 nan 4.420 nan 0.000 0.274 129 P C -2.082 174.989 177.300 -0.381 0.000 1.231 129 P CA -1.224 61.740 63.100 -0.226 0.000 0.790 129 P CB 0.544 32.198 31.700 -0.077 0.000 0.951 130 P HA 0.166 nan 4.420 nan 0.000 0.262 130 P C 0.977 177.946 177.300 -0.552 0.000 1.304 130 P CA 0.364 63.163 63.100 -0.503 0.000 0.859 130 P CB 0.306 31.684 31.700 -0.537 0.000 1.310 131 L N -1.016 119.911 121.223 -0.492 0.000 2.416 131 L HA 0.139 4.477 4.340 -0.002 0.000 0.216 131 L C 2.602 179.352 176.870 -0.200 0.000 1.098 131 L CA 0.637 55.252 54.840 -0.374 0.000 0.840 131 L CB -0.901 40.976 42.059 -0.304 0.000 0.981 131 L HN -0.094 nan 8.230 nan 0.000 0.462 132 A N 0.738 123.444 122.820 -0.190 0.000 1.881 132 A HA -0.236 4.083 4.320 -0.002 0.000 0.219 132 A C 1.813 179.352 177.584 -0.074 0.000 1.215 132 A CA 1.952 53.912 52.037 -0.130 0.000 0.648 132 A CB -0.319 18.603 19.000 -0.130 0.000 0.832 132 A HN 0.381 nan 8.150 nan 0.000 0.455 133 E N -0.788 119.382 120.200 -0.050 0.000 2.437 133 E HA 0.239 4.588 4.350 -0.002 0.000 0.195 133 E C -0.425 176.181 176.600 0.009 0.000 1.029 133 E CA -0.532 55.858 56.400 -0.016 0.000 0.948 133 E CB -0.217 29.480 29.700 -0.004 0.000 1.082 133 E HN 0.407 nan 8.360 nan 0.000 0.456 134 L N 1.567 122.794 121.223 0.007 0.000 2.540 134 L HA 0.137 4.476 4.340 -0.002 0.000 0.276 134 L C 0.940 177.838 176.870 0.047 0.000 1.212 134 L CA 0.444 55.314 54.840 0.050 0.000 0.893 134 L CB 0.503 42.597 42.059 0.058 0.000 1.138 134 L HN 0.108 nan 8.230 nan 0.000 0.491 135 G N 5.194 114.028 108.800 0.057 0.000 2.621 135 G HA2 0.388 4.347 3.960 -0.002 0.000 0.271 135 G HA3 0.388 4.347 3.960 -0.002 0.000 0.271 135 G C -2.534 172.396 174.900 0.050 0.000 1.236 135 G CA -0.878 44.254 45.100 0.053 0.000 0.958 135 G HN 0.661 nan 8.290 nan 0.000 0.512 136 P HA 0.100 nan 4.420 nan 0.000 0.269 136 P C -0.313 177.005 177.300 0.029 0.000 1.209 136 P CA -0.170 62.980 63.100 0.082 0.000 0.776 136 P CB 0.868 32.671 31.700 0.172 0.000 0.876 137 E N 3.558 123.784 120.200 0.043 0.000 2.414 137 E HA 0.007 4.355 4.350 -0.002 0.000 0.263 137 E C -1.200 175.394 176.600 -0.009 0.000 1.000 137 E CA -1.461 54.949 56.400 0.016 0.000 0.914 137 E CB 0.137 29.859 29.700 0.036 0.000 0.948 137 E HN 0.377 nan 8.360 nan 0.000 0.444 138 P HA -0.137 nan 4.420 nan 0.000 0.219 138 P C 0.925 178.279 177.300 0.090 0.000 1.146 138 P CA 1.100 64.093 63.100 -0.179 0.000 0.808 138 P CB 0.312 31.963 31.700 -0.082 0.000 0.779 139 L N -0.375 120.891 121.223 0.071 0.000 2.685 139 L HA 0.135 4.473 4.340 -0.002 0.000 0.233 139 L C 1.217 178.149 176.870 0.104 0.000 1.173 139 L CA -0.201 54.691 54.840 0.086 0.000 0.961 139 L CB -0.313 41.769 42.059 0.038 0.000 1.217 139 L HN 0.013 nan 8.230 nan 0.000 0.478 140 S N -1.956 113.827 115.700 0.138 0.000 2.638 140 S HA 0.468 4.937 4.470 -0.002 0.000 0.298 140 S C -1.986 172.706 174.600 0.152 0.000 1.111 140 S CA -1.277 56.996 58.200 0.121 0.000 1.027 140 S CB 1.795 65.055 63.200 0.101 0.000 1.064 140 S HN -0.171 nan 8.310 nan 0.000 0.525 141 P HA 0.106 nan 4.420 nan 0.000 0.225 141 P C 1.216 178.563 177.300 0.079 0.000 1.148 141 P CA 1.076 64.224 63.100 0.081 0.000 0.779 141 P CB -0.129 31.597 31.700 0.044 0.000 0.780 142 A N -1.121 121.760 122.820 0.103 0.000 2.067 142 A HA -0.085 4.234 4.320 -0.002 0.000 0.219 142 A C 0.912 178.594 177.584 0.163 0.000 1.158 142 A CA 0.319 52.416 52.037 0.100 0.000 0.661 142 A CB -1.324 17.732 19.000 0.093 0.000 0.801 142 A HN 0.266 nan 8.150 nan 0.000 0.452 143 F N 2.128 122.116 119.950 0.063 0.000 2.368 143 F HA 0.438 4.964 4.527 -0.001 0.000 0.362 143 F C 0.437 176.329 175.800 0.154 0.000 1.137 143 F CA -0.381 57.674 58.000 0.093 0.000 1.161 143 F CB 0.501 39.556 39.000 0.092 0.000 1.265 143 F HN 0.149 nan 8.300 nan 0.000 0.530 144 S N 4.816 120.286 115.700 -0.384 0.000 2.677 144 S HA 0.570 5.038 4.470 -0.002 0.000 0.304 144 S C -2.350 171.820 174.600 -0.716 0.000 1.108 144 S CA -1.571 56.310 58.200 -0.531 0.000 0.944 144 S CB 1.982 65.008 63.200 -0.289 0.000 1.127 144 S HN 0.318 nan 8.310 nan 0.000 0.511 145 P HA -0.040 nan 4.420 nan 0.000 0.216 145 P C 1.592 178.712 177.300 -0.301 0.000 1.150 145 P CA 2.059 64.843 63.100 -0.526 0.000 0.837 145 P CB -0.214 31.228 31.700 -0.430 0.000 0.786 146 A N -0.675 121.990 122.820 -0.259 0.000 1.908 146 A HA -0.182 4.137 4.320 -0.002 0.000 0.218 146 A C 2.329 179.836 177.584 -0.128 0.000 1.181 146 A CA 1.959 53.901 52.037 -0.158 0.000 0.627 146 A CB -1.726 17.197 19.000 -0.129 0.000 0.818 146 A HN 0.040 nan 8.150 nan 0.000 0.445 147 V N -0.113 119.710 119.914 -0.152 0.000 2.427 147 V HA -0.213 3.906 4.120 -0.002 0.000 0.248 147 V C 2.462 178.522 176.094 -0.056 0.000 1.051 147 V CA 1.715 63.967 62.300 -0.080 0.000 1.048 147 V CB -0.634 31.161 31.823 -0.047 0.000 0.666 147 V HN 0.605 nan 8.190 nan 0.000 0.456 148 L N -0.055 121.089 121.223 -0.131 0.000 2.027 148 L HA -0.157 4.182 4.340 -0.002 0.000 0.206 148 L C 2.647 179.500 176.870 -0.029 0.000 1.074 148 L CA 1.869 56.682 54.840 -0.046 0.000 0.745 148 L CB -0.611 41.383 42.059 -0.107 0.000 0.898 148 L HN 0.382 nan 8.230 nan 0.000 0.433 149 A N 0.077 122.858 122.820 -0.064 0.000 1.883 149 A HA -0.293 4.026 4.320 -0.002 0.000 0.217 149 A C 2.314 179.882 177.584 -0.027 0.000 1.186 149 A CA 2.355 54.365 52.037 -0.045 0.000 0.624 149 A CB -1.053 17.909 19.000 -0.062 0.000 0.822 149 A HN 0.549 nan 8.150 nan 0.000 0.444 150 E N -0.105 120.078 120.200 -0.028 0.000 2.058 150 E HA -0.253 4.096 4.350 -0.002 0.000 0.194 150 E C 2.125 178.725 176.600 0.001 0.000 0.997 150 E CA 1.664 58.056 56.400 -0.014 0.000 0.801 150 E CB -0.624 29.068 29.700 -0.013 0.000 0.746 150 E HN 0.519 nan 8.360 nan 0.000 0.450 151 R N -0.184 120.324 120.500 0.012 0.000 2.092 151 R HA 0.160 4.499 4.340 -0.002 0.000 0.231 151 R C 2.647 178.960 176.300 0.021 0.000 1.119 151 R CA 1.321 57.436 56.100 0.026 0.000 0.970 151 R CB -1.020 29.309 30.300 0.049 0.000 0.864 151 R HN 0.508 nan 8.270 nan 0.000 0.440 152 A N 1.405 124.234 122.820 0.016 0.000 1.873 152 A HA -0.057 4.262 4.320 -0.002 0.000 0.215 152 A C 2.632 180.220 177.584 0.006 0.000 1.186 152 A CA 1.996 54.041 52.037 0.013 0.000 0.616 152 A CB -1.057 17.947 19.000 0.007 0.000 0.823 152 A HN 0.197 nan 8.150 nan 0.000 0.442 153 V N -0.685 119.229 119.914 0.000 0.000 2.392 153 V HA -0.100 4.018 4.120 -0.002 0.000 0.249 153 V C 2.606 178.700 176.094 0.001 0.000 1.059 153 V CA 3.443 65.742 62.300 -0.002 0.000 1.051 153 V CB -1.537 30.281 31.823 -0.007 0.000 0.658 153 V HN 0.611 nan 8.190 nan 0.000 0.455 154 K N -0.323 120.080 120.400 0.004 0.000 2.505 154 K HA 0.374 4.693 4.320 -0.002 0.000 0.192 154 K C 0.910 177.515 176.600 0.009 0.000 1.025 154 K CA 0.976 57.266 56.287 0.006 0.000 1.086 154 K CB -0.402 32.102 32.500 0.007 0.000 0.840 154 K HN 0.707 nan 8.250 nan 0.000 0.514 155 T N -1.946 112.614 114.554 0.010 0.000 2.916 155 T HA 0.529 4.878 4.350 -0.002 0.000 0.292 155 T C 0.774 175.480 174.700 0.010 0.000 1.055 155 T CA 0.373 62.480 62.100 0.013 0.000 1.009 155 T CB 1.734 70.613 68.868 0.018 0.000 1.118 155 T HN 0.204 nan 8.240 nan 0.000 0.497 156 K N 2.368 122.775 120.400 0.011 0.000 2.372 156 K HA 0.367 4.686 4.320 -0.002 0.000 0.200 156 K C 0.900 177.507 176.600 0.010 0.000 1.022 156 K CA 0.041 56.333 56.287 0.009 0.000 1.125 156 K CB -0.134 32.371 32.500 0.008 0.000 0.855 156 K HN 0.658 nan 8.250 nan 0.000 0.524 157 R N 0.856 121.365 120.500 0.014 0.000 2.583 157 R HA 0.321 4.659 4.340 -0.002 0.000 0.268 157 R C 0.681 176.991 176.300 0.016 0.000 1.101 157 R CA 0.201 56.312 56.100 0.017 0.000 1.180 157 R CB 1.062 31.376 30.300 0.024 0.000 1.128 157 R HN 0.421 nan 8.270 nan 0.000 0.568 158 S N -0.450 115.261 115.700 0.018 0.000 2.593 158 S HA -0.004 4.465 4.470 -0.002 0.000 0.269 158 S C 1.546 176.161 174.600 0.025 0.000 1.334 158 S CA -0.546 57.664 58.200 0.016 0.000 1.015 158 S CB 0.994 64.203 63.200 0.016 0.000 0.912 158 S HN 0.471 nan 8.310 nan 0.000 0.541 159 V N 0.461 120.388 119.914 0.022 0.000 2.407 159 V HA -0.133 3.985 4.120 -0.002 0.000 0.248 159 V C 2.502 178.625 176.094 0.049 0.000 1.055 159 V CA 1.996 64.315 62.300 0.032 0.000 1.049 159 V CB -1.465 30.375 31.823 0.028 0.000 0.662 159 V HN 1.002 nan 8.190 nan 0.000 0.455 160 K N 1.383 121.816 120.400 0.055 0.000 2.026 160 K HA -0.063 4.256 4.320 -0.002 0.000 0.208 160 K C 2.248 178.895 176.600 0.079 0.000 1.048 160 K CA 1.621 57.957 56.287 0.081 0.000 0.929 160 K CB -0.600 31.952 32.500 0.087 0.000 0.713 160 K HN 0.485 nan 8.250 nan 0.000 0.439 161 A N 1.102 123.959 122.820 0.062 0.000 1.940 161 A HA -0.157 4.161 4.320 -0.002 0.000 0.219 161 A C 2.074 179.693 177.584 0.058 0.000 1.176 161 A CA 1.511 53.583 52.037 0.059 0.000 0.631 161 A CB -0.663 18.364 19.000 0.045 0.000 0.814 161 A HN 0.411 nan 8.150 nan 0.000 0.446 162 L N -0.864 120.390 121.223 0.052 0.000 2.017 162 L HA -0.108 4.230 4.340 -0.002 0.000 0.208 162 L C 2.061 178.964 176.870 0.054 0.000 1.073 162 L CA 1.660 56.530 54.840 0.050 0.000 0.745 162 L CB -0.463 41.623 42.059 0.045 0.000 0.894 162 L HN 0.258 nan 8.230 nan 0.000 0.432 163 L N -0.784 120.472 121.223 0.054 0.000 2.265 163 L HA -0.140 4.199 4.340 -0.002 0.000 0.215 163 L C 2.241 179.167 176.870 0.094 0.000 1.117 163 L CA 1.433 56.296 54.840 0.038 0.000 0.782 163 L CB -0.879 41.202 42.059 0.036 0.000 0.914 163 L HN 0.269 nan 8.230 nan 0.000 0.441 164 L N -1.178 120.110 121.223 0.108 0.000 2.418 164 L HA -0.007 4.331 4.340 -0.002 0.000 0.218 164 L C 0.579 177.505 176.870 0.093 0.000 1.125 164 L CA -0.030 54.882 54.840 0.120 0.000 0.835 164 L CB -0.177 41.947 42.059 0.109 0.000 0.953 164 L HN 0.146 nan 8.230 nan 0.000 0.454 165 D N 0.302 120.747 120.400 0.075 0.000 2.342 165 D HA -0.035 4.603 4.640 -0.002 0.000 0.260 165 D C 1.351 177.690 176.300 0.066 0.000 1.278 165 D CA -0.172 53.867 54.000 0.065 0.000 0.910 165 D CB 1.150 41.984 40.800 0.056 0.000 1.079 165 D HN 0.298 nan 8.370 nan 0.000 0.496 166 C N 1.834 121.180 119.300 0.077 0.000 2.409 166 C HA -0.115 4.344 4.460 -0.002 0.000 0.288 166 C C 2.168 177.203 174.990 0.075 0.000 1.395 166 C CA 0.939 60.011 59.018 0.090 0.000 1.792 166 C CB -1.804 26.013 27.740 0.129 0.000 1.847 166 C HN 0.699 nan 8.230 nan 0.000 0.534 167 T N -1.644 112.948 114.554 0.062 0.000 3.067 167 T HA 0.071 4.419 4.350 -0.002 0.000 0.261 167 T C 1.470 176.204 174.700 0.056 0.000 1.110 167 T CA 1.209 63.341 62.100 0.053 0.000 1.113 167 T CB -0.370 68.525 68.868 0.044 0.000 0.917 167 T HN 0.433 nan 8.240 nan 0.000 0.499 168 V N 0.407 120.355 119.914 0.056 0.000 2.374 168 V HA 0.309 4.427 4.120 -0.002 0.000 0.241 168 V C 1.038 177.163 176.094 0.052 0.000 1.034 168 V CA 0.634 62.978 62.300 0.074 0.000 1.037 168 V CB 0.424 32.291 31.823 0.073 0.000 0.682 168 V HN 0.483 nan 8.190 nan 0.000 0.463 169 V N -0.715 119.169 119.914 -0.050 0.000 2.932 169 V HA 0.809 4.928 4.120 -0.002 0.000 0.307 169 V C -0.789 175.252 176.094 -0.089 0.000 1.147 169 V CA -0.578 61.581 62.300 -0.234 0.000 0.951 169 V CB 1.757 33.159 31.823 -0.702 0.000 1.031 169 V HN 0.310 nan 8.190 nan 0.000 0.426 170 A N 4.274 127.059 122.820 -0.058 0.000 2.451 170 A HA 0.572 4.891 4.320 -0.002 0.000 0.266 170 A C 1.375 179.000 177.584 0.069 0.000 1.119 170 A CA 0.570 52.633 52.037 0.043 0.000 0.786 170 A CB -0.147 18.893 19.000 0.067 0.000 1.061 170 A HN 2.633 nan 8.150 nan 0.000 0.503 171 G N 1.413 110.273 108.800 0.099 0.000 2.321 171 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.287 171 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.287 171 G C -0.059 174.896 174.900 0.090 0.000 1.018 171 G CA 0.548 45.697 45.100 0.081 0.000 0.855 171 G HN 0.936 nan 8.290 nan 0.000 0.507 172 F N 2.200 122.137 119.950 -0.020 0.000 2.439 172 F HA 0.527 5.053 4.527 -0.002 0.000 0.356 172 F C 1.225 177.066 175.800 0.068 0.000 1.161 172 F CA 0.195 58.198 58.000 0.005 0.000 1.151 172 F CB 0.263 39.229 39.000 -0.056 0.000 1.222 172 F HN 0.226 nan 8.300 nan 0.000 0.558 173 G N 3.974 112.756 108.800 -0.030 0.000 2.616 173 G HA2 -0.051 3.907 3.960 -0.002 0.000 0.268 173 G HA3 -0.051 3.907 3.960 -0.002 0.000 0.268 173 G C 0.797 175.668 174.900 -0.048 0.000 1.213 173 G CA -0.466 44.625 45.100 -0.015 0.000 0.926 173 G HN 0.641 nan 8.290 nan 0.000 0.523 174 N N -0.573 118.103 118.700 -0.039 0.000 2.061 174 N HA -0.184 4.555 4.740 -0.002 0.000 0.193 174 N C 2.195 177.596 175.510 -0.182 0.000 1.030 174 N CA 1.601 54.655 53.050 0.006 0.000 0.856 174 N CB -0.221 38.327 38.487 0.102 0.000 1.023 174 N HN 0.521 nan 8.380 nan 0.000 0.424 175 I N -0.814 119.357 120.570 -0.664 0.000 2.226 175 I HA -0.315 3.853 4.170 -0.002 0.000 0.245 175 I C 1.253 176.948 176.117 -0.703 0.000 1.100 175 I CA 1.384 61.955 61.300 -1.215 0.000 1.374 175 I CB -0.128 36.861 38.000 -1.685 0.000 1.057 175 I HN 0.263 nan 8.210 nan 0.000 0.413 176 Y N -0.455 119.632 120.300 -0.355 0.000 2.314 176 Y HA -0.144 4.405 4.550 -0.002 0.000 0.293 176 Y C 2.436 178.366 175.900 0.051 0.000 1.129 176 Y CA 0.908 58.813 58.100 -0.325 0.000 1.201 176 Y CB -0.289 37.638 38.460 -0.889 0.000 0.999 176 Y HN -0.012 nan 8.280 nan 0.000 0.541 177 V N 0.156 120.228 119.914 0.263 0.000 2.295 177 V HA -0.288 3.831 4.120 -0.002 0.000 0.246 177 V C 1.635 177.903 176.094 0.290 0.000 1.049 177 V CA 2.154 64.699 62.300 0.408 0.000 1.024 177 V CB -0.467 31.543 31.823 0.312 0.000 0.648 177 V HN 0.360 nan 8.190 nan 0.000 0.447 178 D N -0.454 120.084 120.400 0.230 0.000 2.117 178 D HA -0.122 4.516 4.640 -0.002 0.000 0.198 178 D C 2.310 178.776 176.300 0.277 0.000 0.982 178 D CA 0.951 55.114 54.000 0.273 0.000 0.828 178 D CB -0.224 40.783 40.800 0.344 0.000 0.967 178 D HN 0.391 nan 8.370 nan 0.000 0.464 179 E N 0.434 120.763 120.200 0.215 0.000 2.110 179 E HA -0.066 4.283 4.350 -0.002 0.000 0.193 179 E C 2.181 178.974 176.600 0.322 0.000 0.988 179 E CA 0.577 57.137 56.400 0.266 0.000 0.804 179 E CB -0.220 29.596 29.700 0.194 0.000 0.745 179 E HN 0.137 nan 8.360 nan 0.000 0.458 180 S N 1.059 116.946 115.700 0.312 0.000 2.383 180 S HA -0.041 4.428 4.470 -0.002 0.000 0.227 180 S C 2.173 176.891 174.600 0.197 0.000 1.026 180 S CA 0.593 58.960 58.200 0.279 0.000 0.981 180 S CB -0.143 63.274 63.200 0.363 0.000 0.818 180 S HN 0.167 nan 8.310 nan 0.000 0.472 181 L N 0.024 121.374 121.223 0.211 0.000 2.056 181 L HA -0.070 4.269 4.340 -0.002 0.000 0.207 181 L C 2.249 179.192 176.870 0.121 0.000 1.078 181 L CA 1.302 56.231 54.840 0.149 0.000 0.749 181 L CB -0.522 41.636 42.059 0.165 0.000 0.901 181 L HN 0.281 nan 8.230 nan 0.000 0.433 182 F N 1.172 121.172 119.950 0.085 0.000 2.095 182 F HA -0.233 4.293 4.527 -0.002 0.000 0.298 182 F C 2.651 178.422 175.800 -0.048 0.000 1.104 182 F CA 1.583 59.606 58.000 0.038 0.000 1.232 182 F CB -0.196 38.832 39.000 0.047 0.000 0.987 182 F HN -0.154 nan 8.300 nan 0.000 0.475 183 R N 0.006 120.470 120.500 -0.059 0.000 2.152 183 R HA -0.029 4.310 4.340 -0.002 0.000 0.232 183 R C 2.164 178.348 176.300 -0.192 0.000 1.117 183 R CA 0.981 56.964 56.100 -0.196 0.000 0.981 183 R CB -0.581 29.726 30.300 0.012 0.000 0.870 183 R HN 0.393 nan 8.270 nan 0.000 0.451 184 A N -0.060 122.695 122.820 -0.108 0.000 2.218 184 A HA 0.237 4.556 4.320 -0.002 0.000 0.209 184 A C 1.354 178.868 177.584 -0.117 0.000 1.168 184 A CA 0.612 52.601 52.037 -0.079 0.000 0.804 184 A CB 0.043 19.035 19.000 -0.014 0.000 0.834 184 A HN 0.386 nan 8.150 nan 0.000 0.482 185 G N -0.640 108.044 108.800 -0.193 0.000 2.198 185 G HA2 -0.214 3.745 3.960 -0.002 0.000 0.257 185 G HA3 -0.214 3.745 3.960 -0.002 0.000 0.257 185 G C -0.079 174.770 174.900 -0.086 0.000 1.042 185 G CA 0.437 45.430 45.100 -0.177 0.000 0.791 185 G HN 0.491 nan 8.290 nan 0.000 0.502 186 I N 0.338 120.880 120.570 -0.048 0.000 2.406 186 I HA 0.403 4.572 4.170 -0.002 0.000 0.290 186 I C 0.843 176.960 176.117 0.000 0.000 0.999 186 I CA -1.063 60.226 61.300 -0.018 0.000 1.124 186 I CB 1.627 39.624 38.000 -0.004 0.000 1.289 186 I HN -0.055 nan 8.210 nan 0.000 0.441 187 L N 8.175 129.380 121.223 -0.029 0.000 2.416 187 L HA 0.154 4.493 4.340 -0.002 0.000 0.272 187 L C -1.063 175.771 176.870 -0.060 0.000 1.161 187 L CA -1.170 53.623 54.840 -0.078 0.000 0.845 187 L CB 0.757 42.730 42.059 -0.143 0.000 1.119 187 L HN 0.422 nan 8.230 nan 0.000 0.464 188 P HA -0.115 nan 4.420 nan 0.000 0.218 188 P C 1.131 178.413 177.300 -0.031 0.000 1.149 188 P CA 1.109 64.207 63.100 -0.003 0.000 0.817 188 P CB 0.172 31.905 31.700 0.055 0.000 0.785 189 G N -0.157 108.587 108.800 -0.094 0.000 2.848 189 G HA2 -0.073 3.885 3.960 -0.002 0.000 0.208 189 G HA3 -0.073 3.885 3.960 -0.002 0.000 0.208 189 G C 0.806 175.678 174.900 -0.048 0.000 1.152 189 G CA -0.227 44.833 45.100 -0.067 0.000 0.789 189 G HN 0.139 nan 8.290 nan 0.000 0.531 190 R N 0.842 121.316 120.500 -0.044 0.000 2.489 190 R HA 0.143 4.481 4.340 -0.002 0.000 0.287 190 R C -2.613 173.680 176.300 -0.013 0.000 1.053 190 R CA -1.673 54.410 56.100 -0.029 0.000 1.036 190 R CB 0.326 30.610 30.300 -0.025 0.000 0.966 190 R HN 0.034 nan 8.270 nan 0.000 0.432 191 P HA -0.012 nan 4.420 nan 0.000 0.267 191 P C 0.218 177.518 177.300 0.000 0.000 1.205 191 P CA 0.322 63.420 63.100 -0.003 0.000 0.765 191 P CB 0.772 32.470 31.700 -0.004 0.000 0.828 192 A N 4.894 127.718 122.820 0.006 0.000 1.948 192 A HA -0.228 4.091 4.320 -0.002 0.000 0.220 192 A C 2.035 179.621 177.584 0.004 0.000 1.177 192 A CA 2.230 54.272 52.037 0.009 0.000 0.636 192 A CB -1.486 17.524 19.000 0.016 0.000 0.815 192 A HN 0.542 nan 8.150 nan 0.000 0.449 193 A N -0.027 122.795 122.820 0.002 0.000 2.168 193 A HA 0.070 4.388 4.320 -0.002 0.000 0.215 193 A C 2.248 179.829 177.584 -0.004 0.000 1.152 193 A CA 1.701 53.738 52.037 -0.001 0.000 0.716 193 A CB -0.669 18.330 19.000 -0.000 0.000 0.794 193 A HN 0.992 nan 8.150 nan 0.000 0.465 194 S N -0.540 115.157 115.700 -0.005 0.000 2.528 194 S HA 0.240 4.708 4.470 -0.002 0.000 0.219 194 S C 0.591 175.185 174.600 -0.010 0.000 0.985 194 S CA -0.344 57.852 58.200 -0.008 0.000 0.914 194 S CB -0.556 62.638 63.200 -0.010 0.000 0.776 194 S HN 0.381 nan 8.310 nan 0.000 0.526 195 L N 3.393 124.611 121.223 -0.009 0.000 2.426 195 L HA 0.283 4.622 4.340 -0.002 0.000 0.271 195 L C 1.004 177.866 176.870 -0.013 0.000 1.169 195 L CA -0.469 54.365 54.840 -0.010 0.000 0.836 195 L CB 0.534 42.589 42.059 -0.007 0.000 1.112 195 L HN 0.377 nan 8.230 nan 0.000 0.465 196 S N 0.494 116.184 115.700 -0.016 0.000 2.655 196 S HA 0.150 4.618 4.470 -0.002 0.000 0.265 196 S C 1.114 175.701 174.600 -0.021 0.000 1.240 196 S CA -0.202 57.988 58.200 -0.018 0.000 0.986 196 S CB 1.496 64.685 63.200 -0.018 0.000 0.985 196 S HN 0.696 nan 8.310 nan 0.000 0.562 197 S N 0.148 115.833 115.700 -0.025 0.000 2.428 197 S HA -0.082 4.387 4.470 -0.002 0.000 0.230 197 S C 1.644 176.226 174.600 -0.031 0.000 1.014 197 S CA 0.808 58.989 58.200 -0.032 0.000 0.957 197 S CB -0.548 62.630 63.200 -0.036 0.000 0.784 197 S HN 0.797 nan 8.310 nan 0.000 0.499 198 K N 1.411 121.796 120.400 -0.025 0.000 2.057 198 K HA -0.087 4.232 4.320 -0.002 0.000 0.206 198 K C 2.057 178.645 176.600 -0.020 0.000 1.050 198 K CA 1.428 57.701 56.287 -0.023 0.000 0.935 198 K CB -0.134 32.353 32.500 -0.021 0.000 0.715 198 K HN 0.513 nan 8.250 nan 0.000 0.439 199 E N 0.540 120.729 120.200 -0.019 0.000 2.072 199 E HA -0.152 4.197 4.350 -0.002 0.000 0.191 199 E C 2.054 178.648 176.600 -0.009 0.000 0.985 199 E CA 0.839 57.230 56.400 -0.015 0.000 0.801 199 E CB 0.029 29.719 29.700 -0.015 0.000 0.750 199 E HN 0.248 nan 8.360 nan 0.000 0.452 200 I N 1.447 122.009 120.570 -0.014 0.000 2.163 200 I HA -0.275 3.894 4.170 -0.002 0.000 0.243 200 I C 2.287 178.401 176.117 -0.005 0.000 1.085 200 I CA 1.574 62.866 61.300 -0.013 0.000 1.347 200 I CB -0.798 37.182 38.000 -0.033 0.000 1.044 200 I HN 0.188 nan 8.210 nan 0.000 0.408 201 E N -0.041 120.146 120.200 -0.021 0.000 2.077 201 E HA -0.235 4.113 4.350 -0.002 0.000 0.193 201 E C 2.369 178.989 176.600 0.033 0.000 0.989 201 E CA 0.860 57.252 56.400 -0.014 0.000 0.800 201 E CB 0.054 29.734 29.700 -0.034 0.000 0.746 201 E HN 0.134 nan 8.360 nan 0.000 0.452 202 R N 0.618 121.127 120.500 0.016 0.000 2.075 202 R HA -0.124 4.214 4.340 -0.002 0.000 0.232 202 R C 2.333 178.652 176.300 0.033 0.000 1.126 202 R CA 0.830 56.941 56.100 0.018 0.000 0.963 202 R CB -0.887 29.410 30.300 -0.005 0.000 0.858 202 R HN 0.228 nan 8.270 nan 0.000 0.435 203 L N 0.982 122.224 121.223 0.032 0.000 2.012 203 L HA -0.202 4.137 4.340 -0.002 0.000 0.210 203 L C 2.517 179.415 176.870 0.048 0.000 1.073 203 L CA 2.133 56.995 54.840 0.037 0.000 0.748 203 L CB -1.116 40.962 42.059 0.032 0.000 0.891 203 L HN 0.341 nan 8.230 nan 0.000 0.431 204 H N -0.100 118.952 119.070 -0.030 0.000 2.319 204 H HA -0.183 4.372 4.556 -0.002 0.000 0.299 204 H C 1.966 177.302 175.328 0.014 0.000 1.092 204 H CA 2.481 58.502 56.048 -0.044 0.000 1.302 204 H CB 0.180 29.839 29.762 -0.170 0.000 1.373 204 H HN 0.576 nan 8.280 nan 0.000 0.497 205 E N 1.694 121.957 120.200 0.106 0.000 2.077 205 E HA -0.150 4.199 4.350 -0.002 0.000 0.193 205 E C 2.142 178.757 176.600 0.026 0.000 0.989 205 E CA 1.307 57.749 56.400 0.072 0.000 0.800 205 E CB -0.383 29.368 29.700 0.084 0.000 0.746 205 E HN 0.534 nan 8.360 nan 0.000 0.452 206 E N -0.266 119.957 120.200 0.039 0.000 2.106 206 E HA -0.065 4.284 4.350 -0.002 0.000 0.192 206 E C 2.216 178.881 176.600 0.109 0.000 0.984 206 E CA 1.083 57.523 56.400 0.068 0.000 0.806 206 E CB -0.342 29.398 29.700 0.067 0.000 0.750 206 E HN 0.650 nan 8.360 nan 0.000 0.458 207 M N -0.042 119.604 119.600 0.077 0.000 2.080 207 M HA -0.173 4.306 4.480 -0.002 0.000 0.260 207 M C 2.348 178.755 176.300 0.179 0.000 1.068 207 M CA 1.250 56.645 55.300 0.159 0.000 1.109 207 M CB -0.329 32.182 32.600 -0.148 0.000 1.342 207 M HN -0.046 nan 8.290 nan 0.000 0.405 208 V N 0.214 120.135 119.914 0.012 0.000 2.295 208 V HA -0.250 3.868 4.120 -0.002 0.000 0.246 208 V C 2.590 178.710 176.094 0.044 0.000 1.049 208 V CA 2.028 64.338 62.300 0.018 0.000 1.024 208 V CB -1.190 30.604 31.823 -0.048 0.000 0.648 208 V HN 0.532 nan 8.190 nan 0.000 0.447 209 A N -0.456 122.396 122.820 0.053 0.000 1.898 209 A HA -0.202 4.117 4.320 -0.002 0.000 0.216 209 A C 2.396 180.020 177.584 0.066 0.000 1.181 209 A CA 2.419 54.491 52.037 0.059 0.000 0.620 209 A CB -0.917 18.124 19.000 0.069 0.000 0.819 209 A HN 0.500 nan 8.150 nan 0.000 0.442 210 T N -0.186 114.430 114.554 0.103 0.000 2.674 210 T HA -0.102 4.247 4.350 -0.002 0.000 0.265 210 T C 1.853 176.527 174.700 -0.043 0.000 1.039 210 T CA 1.586 63.753 62.100 0.112 0.000 1.150 210 T CB -0.293 68.707 68.868 0.219 0.000 0.864 210 T HN 0.390 nan 8.240 nan 0.000 0.427 211 I N 0.713 121.209 120.570 -0.123 0.000 2.500 211 I HA 0.040 4.208 4.170 -0.002 0.000 0.252 211 I C 2.482 178.467 176.117 -0.220 0.000 1.142 211 I CA 0.820 61.875 61.300 -0.408 0.000 1.451 211 I CB -0.328 37.428 38.000 -0.406 0.000 1.093 211 I HN 0.300 nan 8.210 nan 0.000 0.430 212 G N 0.001 108.753 108.800 -0.080 0.000 2.421 212 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.216 212 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.216 212 G C 1.460 176.337 174.900 -0.038 0.000 1.171 212 G CA 0.798 45.872 45.100 -0.043 0.000 0.775 212 G HN 0.436 nan 8.290 nan 0.000 0.543 213 E N 0.604 120.793 120.200 -0.018 0.000 2.085 213 E HA -0.072 4.277 4.350 -0.002 0.000 0.194 213 E C 2.921 179.514 176.600 -0.013 0.000 0.994 213 E CA 0.866 57.268 56.400 0.004 0.000 0.801 213 E CB -0.208 29.516 29.700 0.039 0.000 0.743 213 E HN 0.419 nan 8.360 nan 0.000 0.453 214 A N 1.009 123.799 122.820 -0.051 0.000 1.898 214 A HA -0.122 4.196 4.320 -0.002 0.000 0.216 214 A C 2.430 179.974 177.584 -0.067 0.000 1.181 214 A CA 1.148 53.153 52.037 -0.052 0.000 0.620 214 A CB -0.715 18.214 19.000 -0.117 0.000 0.819 214 A HN 0.207 nan 8.150 nan 0.000 0.442 215 V N -0.146 119.705 119.914 -0.106 0.000 2.515 215 V HA -0.065 4.053 4.120 -0.002 0.000 0.250 215 V C 1.464 177.534 176.094 -0.040 0.000 1.058 215 V CA 1.908 64.161 62.300 -0.078 0.000 1.064 215 V CB -0.411 31.360 31.823 -0.088 0.000 0.675 215 V HN 0.688 nan 8.190 nan 0.000 0.461 239 L N 1.705 122.505 121.223 -0.706 0.000 2.334 239 L HA 0.209 4.547 4.340 -0.002 0.000 0.275 239 L C 0.238 176.789 176.870 -0.533 0.000 1.036 239 L CA -0.423 54.064 54.840 -0.589 0.000 0.807 239 L CB 1.302 42.961 42.059 -0.667 0.000 1.231 239 L HN 0.589 nan 8.230 nan 0.000 0.438 240 Y N 1.028 121.145 120.300 -0.305 0.000 2.301 240 Y HA -0.072 4.477 4.550 -0.002 0.000 0.295 240 Y C 1.799 177.389 175.900 -0.517 0.000 1.119 240 Y CA 1.208 59.014 58.100 -0.490 0.000 1.162 240 Y CB 0.280 38.203 38.460 -0.895 0.000 1.046 240 Y HN 0.483 nan 8.280 nan 0.000 0.538 241 V N -5.012 114.768 119.914 -0.224 0.000 3.251 241 V HA 0.186 4.305 4.120 -0.002 0.000 0.239 241 V C 0.099 176.072 176.094 -0.202 0.000 1.332 241 V CA -0.331 61.871 62.300 -0.163 0.000 1.224 241 V CB -0.900 30.895 31.823 -0.045 0.000 1.004 241 V HN 0.075 nan 8.190 nan 0.000 0.464 242 Y N 3.857 123.934 120.300 -0.372 0.000 2.745 242 Y HA 0.429 4.977 4.550 -0.002 0.000 0.335 242 Y C 1.476 176.985 175.900 -0.652 0.000 1.212 242 Y CA 1.433 59.128 58.100 -0.676 0.000 1.535 242 Y CB 0.136 38.330 38.460 -0.443 0.000 1.220 242 Y HN 0.684 nan 8.280 nan 0.000 0.531 243 G N 4.996 112.972 108.800 -1.373 0.000 2.168 243 G HA2 -0.354 3.604 3.960 -0.002 0.000 0.263 243 G HA3 -0.354 3.604 3.960 -0.002 0.000 0.263 243 G C 0.945 175.682 174.900 -0.270 0.000 0.977 243 G CA 0.493 45.218 45.100 -0.626 0.000 0.659 243 G HN 0.699 nan 8.290 nan 0.000 0.533 244 R N 0.390 120.754 120.500 -0.227 0.000 2.515 244 R HA 0.166 4.504 4.340 -0.002 0.000 0.294 244 R C 0.700 176.965 176.300 -0.058 0.000 1.021 244 R CA 0.056 56.085 56.100 -0.118 0.000 1.081 244 R CB 0.132 30.351 30.300 -0.134 0.000 1.263 244 R HN 0.718 nan 8.270 nan 0.000 0.557 245 Q N 0.391 120.189 119.800 -0.002 0.000 2.368 245 Q HA 0.006 4.345 4.340 -0.002 0.000 0.331 245 Q C 1.063 177.037 176.000 -0.043 0.000 1.086 245 Q CA 0.939 56.733 55.803 -0.014 0.000 1.031 245 Q CB 0.015 28.747 28.738 -0.011 0.000 1.125 245 Q HN 0.409 nan 8.270 nan 0.000 0.389 246 G N 2.140 110.907 108.800 -0.055 0.000 2.212 246 G HA2 -0.277 3.681 3.960 -0.002 0.000 0.266 246 G HA3 -0.277 3.681 3.960 -0.002 0.000 0.266 246 G C -0.040 174.839 174.900 -0.035 0.000 0.978 246 G CA 0.167 45.241 45.100 -0.044 0.000 0.632 246 G HN 0.645 nan 8.290 nan 0.000 0.537 247 N N 1.552 120.228 118.700 -0.039 0.000 2.489 247 N HA 0.504 5.242 4.740 -0.002 0.000 0.284 247 N C -2.536 172.957 175.510 -0.027 0.000 1.158 247 N CA -1.267 51.764 53.050 -0.032 0.000 0.965 247 N CB 1.487 39.952 38.487 -0.036 0.000 1.195 247 N HN 0.154 nan 8.380 nan 0.000 0.506 248 P HA 0.014 nan 4.420 nan 0.000 0.271 248 P C 0.185 177.485 177.300 -0.000 0.000 1.218 248 P CA -0.328 62.772 63.100 -0.001 0.000 0.780 248 P CB 0.536 32.241 31.700 0.008 0.000 0.901 249 C N 4.391 123.704 119.300 0.021 0.000 2.653 249 C HA 0.081 4.539 4.460 -0.002 0.000 0.421 249 C C 2.024 177.054 174.990 0.067 0.000 1.334 249 C CA -0.065 58.975 59.018 0.037 0.000 1.885 249 C CB -1.018 26.791 27.740 0.115 0.000 2.645 249 C HN 0.566 nan 8.230 nan 0.000 0.601 250 K N 2.739 123.183 120.400 0.074 0.000 2.365 250 K HA -0.106 4.213 4.320 -0.002 0.000 0.199 250 K C 2.066 178.778 176.600 0.187 0.000 1.045 250 K CA 1.179 57.534 56.287 0.113 0.000 0.962 250 K CB 0.097 32.652 32.500 0.092 0.000 0.759 250 K HN 0.764 nan 8.250 nan 0.000 0.469 251 R N 0.376 121.027 120.500 0.252 0.000 2.175 251 R HA -0.024 4.315 4.340 -0.002 0.000 0.202 251 R C 1.919 178.314 176.300 0.158 0.000 1.018 251 R CA 1.132 57.376 56.100 0.240 0.000 1.029 251 R CB 0.266 30.769 30.300 0.339 0.000 0.959 251 R HN 0.323 nan 8.270 nan 0.000 0.480 252 C N -2.801 116.588 119.300 0.149 0.000 3.882 252 C HA 0.613 5.071 4.460 -0.002 0.000 0.340 252 C C 1.419 176.456 174.990 0.079 0.000 1.563 252 C CA 0.037 59.116 59.018 0.102 0.000 1.870 252 C CB 0.470 28.271 27.740 0.101 0.000 2.795 252 C HN 0.596 nan 8.230 nan 0.000 0.692 253 G N 1.375 110.221 108.800 0.077 0.000 2.234 253 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.260 253 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.260 253 G C 0.110 175.036 174.900 0.043 0.000 0.987 253 G CA 0.631 45.762 45.100 0.051 0.000 0.625 253 G HN 0.698 nan 8.290 nan 0.000 0.532 254 T N 3.456 118.043 114.554 0.056 0.000 2.916 254 T HA 0.439 4.788 4.350 -0.002 0.000 0.303 254 T C -2.055 172.662 174.700 0.028 0.000 1.025 254 T CA -0.164 61.963 62.100 0.046 0.000 1.142 254 T CB 1.293 70.200 68.868 0.064 0.000 0.947 254 T HN 0.090 nan 8.240 nan 0.000 0.544 255 P HA 0.102 nan 4.420 nan 0.000 0.267 255 P C -0.142 177.134 177.300 -0.041 0.000 1.205 255 P CA -0.407 62.684 63.100 -0.015 0.000 0.765 255 P CB 0.266 31.954 31.700 -0.020 0.000 0.828 256 I N 3.425 123.960 120.570 -0.059 0.000 2.648 256 I HA 0.058 4.227 4.170 -0.002 0.000 0.284 256 I C 1.098 177.105 176.117 -0.184 0.000 1.153 256 I CA 0.346 61.582 61.300 -0.107 0.000 1.426 256 I CB -0.438 37.512 38.000 -0.083 0.000 1.381 256 I HN 0.408 nan 8.210 nan 0.000 0.571 257 E N 4.861 124.833 120.200 -0.380 0.000 2.212 257 E HA 0.425 4.774 4.350 -0.002 0.000 0.270 257 E C -0.531 175.760 176.600 -0.515 0.000 0.956 257 E CA -0.876 55.254 56.400 -0.450 0.000 0.825 257 E CB 2.130 31.515 29.700 -0.526 0.000 1.167 257 E HN 0.353 nan 8.360 nan 0.000 0.400 258 K N 1.528 121.741 120.400 -0.312 0.000 2.426 258 K HA 0.424 4.743 4.320 -0.002 0.000 0.254 258 K C -1.173 175.345 176.600 -0.137 0.000 0.936 258 K CA -0.314 55.787 56.287 -0.311 0.000 0.801 258 K CB 1.376 33.655 32.500 -0.367 0.000 1.139 258 K HN 0.656 nan 8.250 nan 0.000 0.424 259 T N -1.329 113.197 114.554 -0.048 0.000 2.696 259 T HA 0.445 4.793 4.350 -0.002 0.000 0.291 259 T C -0.971 173.732 174.700 0.006 0.000 1.095 259 T CA -0.808 61.309 62.100 0.030 0.000 1.026 259 T CB 1.236 70.192 68.868 0.146 0.000 1.390 259 T HN 0.151 nan 8.240 nan 0.000 0.513 260 V N 1.387 121.313 119.914 0.019 0.000 2.347 260 V HA 0.663 4.781 4.120 -0.002 0.000 0.280 260 V C -0.578 175.535 176.094 0.032 0.000 1.021 260 V CA -0.503 61.808 62.300 0.018 0.000 0.847 260 V CB 0.972 32.803 31.823 0.013 0.000 0.990 260 V HN 0.803 nan 8.190 nan 0.000 0.444 261 V N 3.717 123.657 119.914 0.043 0.000 2.709 261 V HA 0.718 4.837 4.120 -0.002 0.000 0.308 261 V C 0.566 176.690 176.094 0.050 0.000 1.062 261 V CA -0.074 62.251 62.300 0.041 0.000 0.901 261 V CB 1.616 33.464 31.823 0.042 0.000 1.003 261 V HN 1.214 nan 8.190 nan 0.000 0.425 262 A N 3.633 126.478 122.820 0.042 0.000 2.832 262 A HA -0.009 4.310 4.320 -0.002 0.000 0.280 262 A C 1.769 179.384 177.584 0.051 0.000 1.464 262 A CA 1.501 53.567 52.037 0.048 0.000 0.804 262 A CB -1.644 17.392 19.000 0.060 0.000 1.020 262 A HN 2.769 nan 8.150 nan 0.000 0.563 263 G N -2.840 105.986 108.800 0.044 0.000 2.168 263 G HA2 -0.281 3.677 3.960 -0.002 0.000 0.263 263 G HA3 -0.281 3.677 3.960 -0.002 0.000 0.263 263 G C 0.146 175.076 174.900 0.050 0.000 0.977 263 G CA 1.079 46.205 45.100 0.043 0.000 0.659 263 G HN 1.210 nan 8.290 nan 0.000 0.533 264 R N -0.118 120.417 120.500 0.058 0.000 2.854 264 R HA 0.620 4.958 4.340 -0.002 0.000 0.271 264 R C 0.683 177.017 176.300 0.056 0.000 0.996 264 R CA -0.305 55.837 56.100 0.070 0.000 0.961 264 R CB 0.897 31.257 30.300 0.100 0.000 1.182 264 R HN 0.472 nan 8.270 nan 0.000 0.479 265 G N 0.770 109.598 108.800 0.047 0.000 2.305 265 G HA2 0.190 4.149 3.960 -0.002 0.000 0.243 265 G HA3 0.190 4.149 3.960 -0.002 0.000 0.243 265 G C -0.639 174.263 174.900 0.004 0.000 1.288 265 G CA 0.435 45.520 45.100 -0.024 0.000 0.901 265 G HN 0.333 nan 8.290 nan 0.000 0.516 266 T N 2.392 116.875 114.554 -0.117 0.000 2.879 266 T HA 0.435 4.784 4.350 -0.002 0.000 0.290 266 T C -0.925 173.713 174.700 -0.104 0.000 0.993 266 T CA -0.484 61.638 62.100 0.038 0.000 0.975 266 T CB 1.202 70.149 68.868 0.131 0.000 0.981 266 T HN 0.629 nan 8.240 nan 0.000 0.439 267 H N 2.164 121.322 119.070 0.146 0.000 2.492 267 H HA 0.712 5.267 4.556 -0.002 0.000 0.345 267 H C -0.651 174.778 175.328 0.169 0.000 1.136 267 H CA -0.725 55.346 56.048 0.039 0.000 1.202 267 H CB 1.055 30.790 29.762 -0.045 0.000 1.524 267 H HN 0.774 nan 8.280 nan 0.000 0.506 268 Y N -1.507 118.901 120.300 0.180 0.000 2.677 268 Y HA 0.419 4.967 4.550 -0.002 0.000 0.334 268 Y C -1.326 174.681 175.900 0.178 0.000 1.196 268 Y CA -1.670 56.548 58.100 0.197 0.000 1.059 268 Y CB 0.479 39.032 38.460 0.157 0.000 1.315 268 Y HN 0.848 nan 8.280 nan 0.000 0.455 269 C N 5.201 124.723 119.300 0.369 0.000 2.265 269 C HA 0.510 4.968 4.460 -0.002 0.000 0.332 269 C C -1.142 174.056 174.990 0.347 0.000 1.248 269 C CA -2.037 57.149 59.018 0.279 0.000 1.727 269 C CB 0.464 28.457 27.740 0.422 0.000 2.348 269 C HN 0.743 nan 8.230 nan 0.000 0.519 270 P HA -0.126 nan 4.420 nan 0.000 0.221 270 P C 1.448 178.850 177.300 0.169 0.000 1.150 270 P CA 1.192 64.469 63.100 0.296 0.000 0.800 270 P CB 0.036 31.879 31.700 0.239 0.000 0.787 271 R N -0.264 120.318 120.500 0.137 0.000 2.066 271 R HA -0.005 4.333 4.340 -0.002 0.000 0.224 271 R C 1.860 178.201 176.300 0.068 0.000 1.122 271 R CA 1.493 57.647 56.100 0.090 0.000 0.974 271 R CB -0.612 29.737 30.300 0.081 0.000 0.871 271 R HN 0.097 nan 8.270 nan 0.000 0.435 272 C N 0.668 120.017 119.300 0.081 0.000 2.495 272 C HA 0.171 4.630 4.460 -0.002 0.000 0.275 272 C C 0.628 175.584 174.990 -0.056 0.000 1.392 272 C CA -0.131 58.882 59.018 -0.008 0.000 1.766 272 C CB -0.526 27.180 27.740 -0.056 0.000 1.933 272 C HN 0.481 nan 8.230 nan 0.000 0.519 273 Q N 0.353 120.168 119.800 0.025 0.000 2.282 273 Q HA 0.591 4.929 4.340 -0.002 0.000 0.260 273 Q C -0.288 175.716 176.000 0.007 0.000 0.964 273 Q CA -0.182 55.623 55.803 0.004 0.000 0.880 273 Q CB 1.626 30.414 28.738 0.084 0.000 1.286 273 Q HN 0.267 nan 8.270 nan 0.000 0.445 274 R N 0.000 120.487 120.500 -0.021 0.000 2.786 274 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 274 R CA 0.000 56.087 56.100 -0.023 0.000 0.921 274 R CB 0.000 30.286 30.300 -0.023 0.000 0.687 274 R HN 0.000 nan 8.270 nan 0.000 0.535