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 2f5q_1_A DATA FIRST_RESID 2 DATA SEQUENCE PQLPEVETIR RTLLPLIVGK TIEDVRIFWP NIIRHPRDSE AFAARMIGQT DATA SEQUENCE VRGLERRGKF LKFLLDRDAL ISHLRMEGRY AVASALEPLE PHTHVVFCFT DATA SEQUENCE DGSELRYRDV RKFGTMHVYA KEEADRRPPL AELGPEPLSP AFSPAVLAER DATA SEQUENCE AVKTKRSVKA LLLDCTVVAG FGNIYVDESL FRAGILPGRP AASLSSKEIE DATA SEQUENCE RLHEEMVATI GEAVMKGGST VRTYVNTQGE AGTFQHHLYV YGRQGNPCKR DATA SEQUENCE CGTPIEKTVV AGRGTHYCPR CQR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.221 177.300 -0.132 0.000 1.155 2 P CA 0.000 63.026 63.100 -0.124 0.000 0.800 2 P CB 0.000 31.672 31.700 -0.047 0.000 0.726 3 Q N 0.092 119.790 119.800 -0.170 0.000 2.712 3 Q HA 0.516 4.855 4.340 -0.001 0.000 0.267 3 Q C 0.931 176.802 176.000 -0.216 0.000 1.062 3 Q CA -1.078 54.640 55.803 -0.142 0.000 0.888 3 Q CB 1.679 30.403 28.738 -0.024 0.000 1.374 3 Q HN 0.435 nan 8.270 nan 0.000 0.498 4 L N 1.075 122.134 121.223 -0.275 0.000 2.010 4 L HA -0.229 4.111 4.340 -0.001 0.000 0.219 4 L C -0.942 175.740 176.870 -0.312 0.000 1.077 4 L CA 2.139 56.796 54.840 -0.306 0.000 0.773 4 L CB -0.799 41.022 42.059 -0.397 0.000 0.892 4 L HN 0.547 nan 8.230 nan 0.000 0.436 5 P HA -0.171 nan 4.420 nan 0.000 0.215 5 P C 1.114 178.249 177.300 -0.275 0.000 1.157 5 P CA 1.569 64.439 63.100 -0.384 0.000 0.874 5 P CB 0.036 31.401 31.700 -0.558 0.000 0.790 6 E N -0.837 119.151 120.200 -0.352 0.000 2.047 6 E HA -0.101 4.249 4.350 -0.001 0.000 0.191 6 E C 2.050 178.576 176.600 -0.122 0.000 0.987 6 E CA 0.869 56.974 56.400 -0.490 0.000 0.799 6 E CB -1.355 27.777 29.700 -0.947 0.000 0.752 6 E HN 0.002 nan 8.360 nan 0.000 0.449 7 V N 0.988 120.823 119.914 -0.132 0.000 2.358 7 V HA -0.220 3.899 4.120 -0.001 0.000 0.246 7 V C 2.290 178.351 176.094 -0.055 0.000 1.047 7 V CA 1.868 64.132 62.300 -0.060 0.000 1.035 7 V CB -0.423 31.331 31.823 -0.115 0.000 0.658 7 V HN 0.206 nan 8.190 nan 0.000 0.452 8 E N 0.636 120.776 120.200 -0.100 0.000 2.110 8 E HA -0.179 4.170 4.350 -0.001 0.000 0.193 8 E C 2.167 178.738 176.600 -0.049 0.000 0.988 8 E CA 2.078 58.423 56.400 -0.092 0.000 0.804 8 E CB -0.508 29.114 29.700 -0.129 0.000 0.745 8 E HN 0.582 nan 8.360 nan 0.000 0.458 9 T N 0.610 115.155 114.554 -0.015 0.000 2.777 9 T HA -0.030 4.319 4.350 -0.001 0.000 0.266 9 T C 1.938 176.679 174.700 0.069 0.000 1.040 9 T CA 1.244 63.370 62.100 0.044 0.000 1.141 9 T CB -0.231 68.716 68.868 0.131 0.000 0.868 9 T HN 0.146 nan 8.240 nan 0.000 0.444 10 I N 0.867 121.504 120.570 0.111 0.000 2.208 10 I HA -0.197 3.973 4.170 -0.001 0.000 0.245 10 I C 2.860 178.998 176.117 0.034 0.000 1.097 10 I CA 1.275 62.644 61.300 0.115 0.000 1.363 10 I CB -0.353 37.757 38.000 0.184 0.000 1.051 10 I HN 0.158 nan 8.210 nan 0.000 0.413 11 R N 1.231 121.719 120.500 -0.020 0.000 2.091 11 R HA -0.187 4.153 4.340 -0.001 0.000 0.238 11 R C 2.435 178.693 176.300 -0.070 0.000 1.136 11 R CA 1.570 57.615 56.100 -0.091 0.000 0.959 11 R CB -0.118 30.113 30.300 -0.116 0.000 0.856 11 R HN 0.289 nan 8.270 nan 0.000 0.437 12 R N -0.442 120.033 120.500 -0.041 0.000 2.075 12 R HA -0.069 4.270 4.340 -0.001 0.000 0.232 12 R C 2.331 178.619 176.300 -0.019 0.000 1.126 12 R CA 1.988 58.068 56.100 -0.033 0.000 0.963 12 R CB -0.324 29.961 30.300 -0.025 0.000 0.858 12 R HN 0.441 nan 8.270 nan 0.000 0.435 13 T N -1.044 113.510 114.554 -0.000 0.000 3.055 13 T HA -0.011 4.338 4.350 -0.001 0.000 0.265 13 T C 1.682 176.391 174.700 0.015 0.000 1.111 13 T CA 0.453 62.559 62.100 0.010 0.000 1.118 13 T CB 0.083 68.965 68.868 0.023 0.000 0.909 13 T HN 0.059 nan 8.240 nan 0.000 0.501 14 L N 0.169 121.397 121.223 0.009 0.000 2.221 14 L HA 0.423 4.763 4.340 -0.001 0.000 0.202 14 L C 2.068 178.932 176.870 -0.010 0.000 1.074 14 L CA 0.836 55.686 54.840 0.018 0.000 0.795 14 L CB -0.970 41.100 42.059 0.019 0.000 0.960 14 L HN 0.229 nan 8.230 nan 0.000 0.458 15 L N 1.676 122.871 121.223 -0.047 0.000 1.978 15 L HA -0.139 4.200 4.340 -0.001 0.000 0.218 15 L C -0.646 176.196 176.870 -0.047 0.000 1.075 15 L CA 2.614 57.418 54.840 -0.059 0.000 0.767 15 L CB -1.980 40.035 42.059 -0.073 0.000 0.890 15 L HN 0.263 nan 8.230 nan 0.000 0.434 16 P HA -0.172 nan 4.420 nan 0.000 0.225 16 P C 1.801 179.076 177.300 -0.041 0.000 1.148 16 P CA 1.497 64.575 63.100 -0.037 0.000 0.779 16 P CB -0.106 31.578 31.700 -0.026 0.000 0.780 17 L N -0.792 120.413 121.223 -0.030 0.000 2.446 17 L HA 0.125 4.465 4.340 -0.001 0.000 0.219 17 L C 2.382 179.203 176.870 -0.082 0.000 1.116 17 L CA 0.694 55.518 54.840 -0.027 0.000 0.844 17 L CB -0.400 41.671 42.059 0.021 0.000 0.970 17 L HN -0.009 nan 8.230 nan 0.000 0.457 18 I N -5.477 115.027 120.570 -0.110 0.000 4.456 18 I HA 0.189 4.358 4.170 -0.001 0.000 0.329 18 I C 0.882 176.845 176.117 -0.256 0.000 1.313 18 I CA -0.248 60.899 61.300 -0.254 0.000 1.205 18 I CB 0.616 38.545 38.000 -0.119 0.000 1.179 18 I HN -0.178 nan 8.210 nan 0.000 0.419 19 V N 4.031 123.861 119.914 -0.140 0.000 2.694 19 V HA 0.308 4.427 4.120 -0.001 0.000 0.306 19 V C 1.500 177.515 176.094 -0.131 0.000 1.054 19 V CA 1.872 64.106 62.300 -0.111 0.000 1.161 19 V CB 0.260 32.039 31.823 -0.072 0.000 0.916 19 V HN 0.838 nan 8.190 nan 0.000 0.490 20 G N 4.621 113.354 108.800 -0.111 0.000 2.225 20 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.254 20 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.254 20 G C 0.328 175.151 174.900 -0.127 0.000 0.988 20 G CA 0.487 45.529 45.100 -0.097 0.000 0.625 20 G HN 0.727 nan 8.290 nan 0.000 0.527 21 K N 1.039 121.294 120.400 -0.243 0.000 2.185 21 K HA 0.527 4.846 4.320 -0.001 0.000 0.271 21 K C -0.203 176.324 176.600 -0.122 0.000 1.013 21 K CA 0.122 56.222 56.287 -0.311 0.000 0.943 21 K CB 0.887 32.874 32.500 -0.855 0.000 0.998 21 K HN 0.117 nan 8.250 nan 0.000 0.468 22 T N 2.525 117.112 114.554 0.054 0.000 2.794 22 T HA 0.358 4.707 4.350 -0.001 0.000 0.280 22 T C 0.355 175.255 174.700 0.334 0.000 0.987 22 T CA -0.677 61.516 62.100 0.156 0.000 0.993 22 T CB 0.604 69.525 68.868 0.089 0.000 0.939 22 T HN 0.335 nan 8.240 nan 0.000 0.449 23 I N 2.873 123.618 120.570 0.293 0.000 2.471 23 I HA 0.122 4.292 4.170 -0.001 0.000 0.286 23 I C 1.531 177.707 176.117 0.099 0.000 1.079 23 I CA 0.138 61.562 61.300 0.206 0.000 1.398 23 I CB 0.871 38.946 38.000 0.125 0.000 1.403 23 I HN 0.825 nan 8.210 nan 0.000 0.530 24 E N 3.804 124.040 120.200 0.060 0.000 2.290 24 E HA 0.020 4.370 4.350 -0.001 0.000 0.197 24 E C -0.145 176.453 176.600 -0.002 0.000 0.948 24 E CA 0.275 56.696 56.400 0.035 0.000 0.895 24 E CB 0.707 30.436 29.700 0.048 0.000 0.865 24 E HN 0.684 nan 8.360 nan 0.000 0.486 25 D N -1.085 119.295 120.400 -0.033 0.000 2.622 25 D HA 0.303 4.942 4.640 -0.001 0.000 0.255 25 D C -1.824 174.415 176.300 -0.102 0.000 1.246 25 D CA -0.562 53.405 54.000 -0.055 0.000 0.795 25 D CB 2.473 43.248 40.800 -0.041 0.000 1.369 25 D HN -0.111 nan 8.370 nan 0.000 0.425 26 V N 2.398 122.232 119.914 -0.132 0.000 2.524 26 V HA 0.516 4.635 4.120 -0.001 0.000 0.297 26 V C -0.439 175.504 176.094 -0.252 0.000 1.035 26 V CA -0.695 61.463 62.300 -0.235 0.000 0.867 26 V CB 1.774 33.470 31.823 -0.212 0.000 1.004 26 V HN 0.408 nan 8.190 nan 0.000 0.426 27 R N 4.508 124.803 120.500 -0.341 0.000 2.387 27 R HA 0.726 5.065 4.340 -0.001 0.000 0.314 27 R C -1.408 174.414 176.300 -0.796 0.000 0.958 27 R CA -0.720 55.086 56.100 -0.491 0.000 0.846 27 R CB 2.094 32.189 30.300 -0.341 0.000 1.147 27 R HN 0.520 nan 8.270 nan 0.000 0.447 28 I N 3.357 123.457 120.570 -0.784 0.000 2.355 28 I HA 0.216 4.385 4.170 -0.001 0.000 0.288 28 I C -0.086 175.613 176.117 -0.697 0.000 0.999 28 I CA -0.164 60.755 61.300 -0.634 0.000 1.163 28 I CB 1.092 38.878 38.000 -0.358 0.000 1.316 28 I HN 0.590 nan 8.210 nan 0.000 0.454 29 F N 4.239 124.252 119.950 0.105 0.000 2.678 29 F HA 0.247 4.774 4.527 -0.001 0.000 0.305 29 F C 0.278 176.265 175.800 0.312 0.000 1.090 29 F CA -0.384 57.719 58.000 0.172 0.000 1.272 29 F CB 0.206 39.319 39.000 0.188 0.000 1.060 29 F HN 0.437 nan 8.300 nan 0.000 0.576 30 W N 2.292 123.613 121.300 0.035 0.000 2.320 30 W HA 0.215 4.874 4.660 -0.001 0.000 0.287 30 W C -2.579 173.870 176.519 -0.116 0.000 1.041 30 W CA -1.466 55.843 57.345 -0.060 0.000 1.148 30 W CB 1.403 30.732 29.460 -0.218 0.000 1.046 30 W HN -0.133 nan 8.180 nan 0.000 0.295 31 P HA -0.253 nan 4.420 nan 0.000 0.217 31 P C 1.195 178.252 177.300 -0.404 0.000 1.151 31 P CA 2.293 65.150 63.100 -0.405 0.000 0.849 31 P CB 0.197 31.663 31.700 -0.390 0.000 0.787 32 N N -0.760 117.606 118.700 -0.556 0.000 2.192 32 N HA -0.157 4.582 4.740 -0.001 0.000 0.188 32 N C 1.582 177.031 175.510 -0.101 0.000 1.013 32 N CA 0.642 53.518 53.050 -0.291 0.000 0.863 32 N CB -0.533 37.828 38.487 -0.210 0.000 0.990 32 N HN 0.175 nan 8.380 nan 0.000 0.430 33 I N 0.791 121.352 120.570 -0.016 0.000 2.361 33 I HA -0.172 3.997 4.170 -0.001 0.000 0.251 33 I C 0.196 176.196 176.117 -0.194 0.000 1.133 33 I CA 0.578 61.882 61.300 0.007 0.000 1.413 33 I CB -0.003 38.052 38.000 0.090 0.000 1.073 33 I HN 0.059 nan 8.210 nan 0.000 0.424 34 I N 1.250 121.613 120.570 -0.346 0.000 2.396 34 I HA 0.030 4.199 4.170 -0.001 0.000 0.289 34 I C 1.218 177.116 176.117 -0.365 0.000 1.056 34 I CA 0.617 61.600 61.300 -0.528 0.000 1.365 34 I CB 0.550 38.118 38.000 -0.721 0.000 1.407 34 I HN 0.031 nan 8.210 nan 0.000 0.509 35 R N 3.376 123.630 120.500 -0.409 0.000 2.221 35 R HA 0.246 4.585 4.340 -0.001 0.000 0.195 35 R C 0.143 176.330 176.300 -0.188 0.000 0.956 35 R CA 0.392 56.273 56.100 -0.364 0.000 1.064 35 R CB -0.004 29.901 30.300 -0.660 0.000 1.049 35 R HN 0.595 nan 8.270 nan 0.000 0.534 36 H N 0.722 119.618 119.070 -0.290 0.000 3.099 36 H HA 0.271 4.827 4.556 -0.001 0.000 0.342 36 H C -2.852 172.453 175.328 -0.038 0.000 1.054 36 H CA -1.835 54.148 56.048 -0.109 0.000 1.328 36 H CB 2.953 32.692 29.762 -0.039 0.000 1.876 36 H HN -0.176 nan 8.280 nan 0.000 0.495 37 P HA 0.063 nan 4.420 nan 0.000 0.272 37 P C 0.714 177.860 177.300 -0.257 0.000 1.223 37 P CA -0.324 62.419 63.100 -0.595 0.000 0.784 37 P CB 1.776 33.258 31.700 -0.363 0.000 0.923 38 R N 1.675 122.039 120.500 -0.227 0.000 2.091 38 R HA -0.147 4.193 4.340 -0.001 0.000 0.238 38 R C 0.569 176.782 176.300 -0.145 0.000 1.136 38 R CA 1.397 57.408 56.100 -0.148 0.000 0.959 38 R CB -1.356 28.884 30.300 -0.099 0.000 0.856 38 R HN 0.501 nan 8.270 nan 0.000 0.437 39 D N -0.270 120.057 120.400 -0.121 0.000 2.389 39 D HA -0.048 4.592 4.640 -0.001 0.000 0.263 39 D C 0.735 176.983 176.300 -0.087 0.000 1.255 39 D CA 0.680 54.621 54.000 -0.098 0.000 0.914 39 D CB 0.936 41.692 40.800 -0.074 0.000 1.116 39 D HN 0.317 nan 8.370 nan 0.000 0.502 40 S N 3.060 118.686 115.700 -0.124 0.000 2.419 40 S HA -0.216 4.253 4.470 -0.001 0.000 0.235 40 S C 1.433 176.013 174.600 -0.034 0.000 1.019 40 S CA 0.965 59.086 58.200 -0.132 0.000 0.982 40 S CB -0.240 62.839 63.200 -0.201 0.000 0.789 40 S HN 0.641 nan 8.310 nan 0.000 0.490 41 E N 1.379 121.552 120.200 -0.045 0.000 2.208 41 E HA 0.098 4.447 4.350 -0.001 0.000 0.193 41 E C 2.317 178.915 176.600 -0.003 0.000 0.988 41 E CA 0.793 57.176 56.400 -0.028 0.000 0.828 41 E CB -0.296 29.378 29.700 -0.042 0.000 0.763 41 E HN 0.741 nan 8.360 nan 0.000 0.478 42 A N 0.833 123.655 122.820 0.002 0.000 1.930 42 A HA -0.111 4.208 4.320 -0.001 0.000 0.215 42 A C 1.901 179.506 177.584 0.035 0.000 1.176 42 A CA 0.554 52.591 52.037 0.001 0.000 0.632 42 A CB -0.579 18.407 19.000 -0.024 0.000 0.819 42 A HN 0.336 nan 8.150 nan 0.000 0.445 43 F N 1.223 121.112 119.950 -0.101 0.000 2.069 43 F HA -0.119 4.407 4.527 -0.001 0.000 0.298 43 F C 2.478 178.234 175.800 -0.073 0.000 1.113 43 F CA 1.549 59.496 58.000 -0.088 0.000 1.214 43 F CB -0.362 38.570 39.000 -0.112 0.000 0.978 43 F HN 0.252 nan 8.300 nan 0.000 0.474 44 A N 0.715 123.623 122.820 0.147 0.000 1.858 44 A HA -0.104 4.216 4.320 -0.001 0.000 0.216 44 A C 2.421 179.956 177.584 -0.081 0.000 1.190 44 A CA 2.011 54.044 52.037 -0.007 0.000 0.617 44 A CB -1.710 17.291 19.000 0.000 0.000 0.827 44 A HN 0.570 nan 8.150 nan 0.000 0.443 45 A N 0.618 123.409 122.820 -0.048 0.000 1.940 45 A HA -0.222 4.097 4.320 -0.001 0.000 0.219 45 A C 2.223 179.770 177.584 -0.061 0.000 1.176 45 A CA 1.974 53.983 52.037 -0.047 0.000 0.631 45 A CB -0.576 18.405 19.000 -0.031 0.000 0.814 45 A HN 0.740 nan 8.150 nan 0.000 0.446 46 R N -1.391 119.058 120.500 -0.086 0.000 2.236 46 R HA 0.056 4.395 4.340 -0.001 0.000 0.208 46 R C 1.543 177.780 176.300 -0.106 0.000 1.036 46 R CA 1.231 57.281 56.100 -0.084 0.000 1.001 46 R CB -0.305 29.947 30.300 -0.079 0.000 0.896 46 R HN 0.366 nan 8.270 nan 0.000 0.464 47 M N 1.243 120.747 119.600 -0.160 0.000 2.236 47 M HA 0.098 4.578 4.480 -0.001 0.000 0.266 47 M C 0.764 177.034 176.300 -0.051 0.000 1.070 47 M CA 0.439 55.660 55.300 -0.132 0.000 1.137 47 M CB -0.318 32.181 32.600 -0.169 0.000 1.378 47 M HN 0.028 nan 8.290 nan 0.000 0.426 48 I N 1.618 122.159 120.570 -0.048 0.000 2.919 48 I HA -0.034 4.135 4.170 -0.001 0.000 0.299 48 I C 1.562 177.677 176.117 -0.002 0.000 1.221 48 I CA 1.147 62.437 61.300 -0.018 0.000 1.424 48 I CB -1.218 36.768 38.000 -0.022 0.000 1.358 48 I HN 0.670 nan 8.210 nan 0.000 0.551 49 G N 5.232 114.044 108.800 0.019 0.000 2.234 49 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.235 49 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.235 49 G C 0.326 175.243 174.900 0.028 0.000 0.997 49 G CA -0.377 44.737 45.100 0.023 0.000 0.623 49 G HN 0.593 nan 8.290 nan 0.000 0.514 50 Q N 0.955 120.772 119.800 0.028 0.000 2.299 50 Q HA 0.554 4.893 4.340 -0.001 0.000 0.246 50 Q C -0.336 175.695 176.000 0.052 0.000 0.935 50 Q CA 0.276 56.096 55.803 0.028 0.000 0.887 50 Q CB 1.120 29.866 28.738 0.012 0.000 1.223 50 Q HN 0.251 nan 8.270 nan 0.000 0.439 51 T N 0.820 115.396 114.554 0.037 0.000 2.895 51 T HA 0.294 4.643 4.350 -0.001 0.000 0.283 51 T C -0.250 174.463 174.700 0.022 0.000 1.014 51 T CA -0.659 61.460 62.100 0.032 0.000 1.037 51 T CB 1.258 70.132 68.868 0.009 0.000 1.006 51 T HN 0.256 nan 8.240 nan 0.000 0.468 52 V N 4.701 124.618 119.914 0.005 0.000 2.439 52 V HA 0.166 4.285 4.120 -0.001 0.000 0.271 52 V C 1.237 177.321 176.094 -0.016 0.000 1.040 52 V CA -0.050 62.253 62.300 0.005 0.000 1.002 52 V CB 0.515 32.325 31.823 -0.023 0.000 1.000 52 V HN 0.728 nan 8.190 nan 0.000 0.477 53 R N 3.251 123.751 120.500 -0.001 0.000 2.282 53 R HA 0.373 4.713 4.340 -0.001 0.000 0.195 53 R C 0.695 176.984 176.300 -0.019 0.000 0.909 53 R CA 0.593 56.686 56.100 -0.012 0.000 1.039 53 R CB 0.985 31.282 30.300 -0.005 0.000 1.015 53 R HN 0.792 nan 8.270 nan 0.000 0.513 54 G N 0.472 109.263 108.800 -0.014 0.000 2.489 54 G HA2 0.405 4.364 3.960 -0.001 0.000 0.291 54 G HA3 0.405 4.364 3.960 -0.001 0.000 0.291 54 G C -2.314 172.548 174.900 -0.062 0.000 1.487 54 G CA -0.621 44.456 45.100 -0.037 0.000 0.795 54 G HN -0.013 nan 8.290 nan 0.000 0.513 55 L N 0.563 121.717 121.223 -0.116 0.000 2.406 55 L HA 0.698 5.037 4.340 -0.001 0.000 0.270 55 L C -0.253 176.503 176.870 -0.191 0.000 0.982 55 L CA -0.578 54.123 54.840 -0.232 0.000 0.843 55 L CB 1.429 43.307 42.059 -0.303 0.000 1.225 55 L HN 0.700 nan 8.230 nan 0.000 0.412 56 E N 3.421 123.513 120.200 -0.181 0.000 2.299 56 E HA 0.619 4.968 4.350 -0.001 0.000 0.260 56 E C -1.134 175.392 176.600 -0.122 0.000 0.944 56 E CA -1.089 55.238 56.400 -0.121 0.000 0.815 56 E CB 2.541 32.197 29.700 -0.073 0.000 1.252 56 E HN 0.436 nan 8.360 nan 0.000 0.418 57 R N 1.082 121.535 120.500 -0.079 0.000 2.686 57 R HA 0.519 4.858 4.340 -0.001 0.000 0.286 57 R C -1.298 174.995 176.300 -0.012 0.000 0.969 57 R CA -0.810 55.258 56.100 -0.053 0.000 0.898 57 R CB 1.341 31.597 30.300 -0.073 0.000 1.183 57 R HN 0.297 nan 8.270 nan 0.000 0.456 58 R N 2.705 123.233 120.500 0.047 0.000 2.507 58 R HA 0.369 4.708 4.340 -0.001 0.000 0.298 58 R C 0.017 176.406 176.300 0.149 0.000 1.087 58 R CA 0.732 56.879 56.100 0.078 0.000 0.917 58 R CB 1.194 31.539 30.300 0.075 0.000 1.173 58 R HN 0.917 nan 8.270 nan 0.000 0.472 59 G N 3.846 112.684 108.800 0.064 0.000 2.596 59 G HA2 -0.400 3.560 3.960 -0.001 0.000 0.304 59 G HA3 -0.400 3.560 3.960 -0.001 0.000 0.304 59 G C 0.059 174.926 174.900 -0.056 0.000 1.189 59 G CA 0.600 45.722 45.100 0.036 0.000 0.986 59 G HN 0.577 nan 8.290 nan 0.000 0.548 60 K N 0.124 120.433 120.400 -0.152 0.000 2.397 60 K HA 0.392 4.712 4.320 -0.001 0.000 0.202 60 K C -0.004 176.281 176.600 -0.524 0.000 1.022 60 K CA -0.218 55.857 56.287 -0.354 0.000 1.141 60 K CB 0.298 32.536 32.500 -0.437 0.000 0.857 60 K HN 0.230 nan 8.250 nan 0.000 0.514 61 F N 1.144 120.999 119.950 -0.159 0.000 2.385 61 F HA 0.304 4.830 4.527 -0.001 0.000 0.336 61 F C 0.435 176.191 175.800 -0.072 0.000 1.100 61 F CA -0.962 56.982 58.000 -0.094 0.000 1.116 61 F CB 0.848 39.859 39.000 0.019 0.000 1.166 61 F HN -0.220 nan 8.300 nan 0.000 0.511 62 L N 3.123 124.453 121.223 0.179 0.000 2.289 62 L HA 0.403 4.742 4.340 -0.001 0.000 0.285 62 L C -0.276 176.593 176.870 -0.003 0.000 1.049 62 L CA -0.668 54.157 54.840 -0.026 0.000 0.804 62 L CB 1.586 43.580 42.059 -0.109 0.000 1.195 62 L HN 0.550 nan 8.230 nan 0.000 0.428 63 K N 4.106 124.425 120.400 -0.136 0.000 2.473 63 K HA 0.371 4.690 4.320 -0.001 0.000 0.246 63 K C -1.223 175.295 176.600 -0.137 0.000 1.011 63 K CA -0.502 55.759 56.287 -0.043 0.000 0.984 63 K CB 0.541 33.031 32.500 -0.016 0.000 1.250 63 K HN 0.241 nan 8.250 nan 0.000 0.454 64 F N 4.904 124.837 119.950 -0.028 0.000 2.444 64 F HA 0.208 4.735 4.527 -0.001 0.000 0.360 64 F C 0.274 176.047 175.800 -0.045 0.000 1.106 64 F CA -0.479 57.478 58.000 -0.072 0.000 1.170 64 F CB 0.590 39.511 39.000 -0.131 0.000 1.113 64 F HN 0.205 nan 8.300 nan 0.000 0.521 65 L N 5.905 127.183 121.223 0.092 0.000 2.260 65 L HA 0.367 4.706 4.340 -0.001 0.000 0.289 65 L C 0.189 177.093 176.870 0.056 0.000 1.057 65 L CA -0.227 54.647 54.840 0.057 0.000 0.811 65 L CB 0.528 42.597 42.059 0.016 0.000 1.184 65 L HN 0.670 nan 8.230 nan 0.000 0.429 66 L N 1.691 122.944 121.223 0.050 0.000 2.793 66 L HA 0.369 4.708 4.340 -0.001 0.000 0.188 66 L C 0.941 177.824 176.870 0.022 0.000 1.949 66 L CA -0.760 54.100 54.840 0.033 0.000 2.556 66 L CB 0.194 42.266 42.059 0.021 0.000 2.898 66 L HN 0.490 nan 8.230 nan 0.000 0.621 67 D N -0.291 120.119 120.400 0.018 0.000 2.165 67 D HA -0.049 4.590 4.640 -0.001 0.000 0.213 67 D C 1.965 178.274 176.300 0.016 0.000 0.983 67 D CA 1.374 55.383 54.000 0.014 0.000 0.881 67 D CB 0.178 40.985 40.800 0.012 0.000 1.028 67 D HN 0.404 nan 8.370 nan 0.000 0.457 68 R N -0.084 120.426 120.500 0.017 0.000 2.279 68 R HA 0.197 4.536 4.340 -0.001 0.000 0.195 68 R C 0.015 176.335 176.300 0.033 0.000 0.905 68 R CA 0.041 56.154 56.100 0.022 0.000 1.044 68 R CB 0.500 30.812 30.300 0.021 0.000 1.056 68 R HN -0.048 nan 8.270 nan 0.000 0.535 69 D N 0.743 121.161 120.400 0.031 0.000 2.384 69 D HA 0.562 5.202 4.640 -0.001 0.000 0.250 69 D C -0.940 175.393 176.300 0.055 0.000 1.029 69 D CA -0.534 53.493 54.000 0.046 0.000 0.990 69 D CB 1.893 42.708 40.800 0.025 0.000 1.175 69 D HN 0.252 nan 8.370 nan 0.000 0.532 70 A N 0.663 123.532 122.820 0.082 0.000 2.371 70 A HA 0.522 4.841 4.320 -0.001 0.000 0.311 70 A C -1.332 176.324 177.584 0.120 0.000 1.068 70 A CA -0.638 51.459 52.037 0.101 0.000 0.744 70 A CB 1.130 20.191 19.000 0.101 0.000 1.239 70 A HN 0.359 nan 8.150 nan 0.000 0.435 71 L N 4.261 125.583 121.223 0.165 0.000 2.262 71 L HA 0.532 4.871 4.340 -0.001 0.000 0.288 71 L C -0.998 176.066 176.870 0.323 0.000 1.035 71 L CA -0.402 54.562 54.840 0.207 0.000 0.820 71 L CB 0.604 42.730 42.059 0.111 0.000 1.204 71 L HN 0.513 nan 8.230 nan 0.000 0.424 72 I N 4.250 124.990 120.570 0.283 0.000 2.301 72 I HA 0.295 4.464 4.170 -0.001 0.000 0.292 72 I C 0.381 176.760 176.117 0.436 0.000 1.046 72 I CA 0.024 61.499 61.300 0.292 0.000 1.282 72 I CB 0.552 38.640 38.000 0.147 0.000 1.409 72 I HN 0.673 nan 8.210 nan 0.000 0.484 73 S N 6.405 122.407 115.700 0.503 0.000 2.473 73 S HA 0.478 4.947 4.470 -0.001 0.000 0.307 73 S C -0.906 174.008 174.600 0.523 0.000 1.094 73 S CA -0.433 58.085 58.200 0.529 0.000 1.070 73 S CB 0.769 64.360 63.200 0.653 0.000 1.019 73 S HN 0.685 nan 8.310 nan 0.000 0.480 74 H N 4.040 123.345 119.070 0.391 0.000 2.539 74 H HA 0.477 5.032 4.556 -0.001 0.000 0.332 74 H C 0.261 175.725 175.328 0.226 0.000 1.031 74 H CA -0.882 55.286 56.048 0.200 0.000 1.206 74 H CB 0.963 30.778 29.762 0.089 0.000 1.446 74 H HN 0.526 nan 8.280 nan 0.000 0.496 75 L N 3.615 125.005 121.223 0.278 0.000 2.418 75 L HA 0.070 4.410 4.340 -0.001 0.000 0.218 75 L C 1.547 178.648 176.870 0.386 0.000 1.125 75 L CA 0.736 55.796 54.840 0.367 0.000 0.835 75 L CB -0.839 41.369 42.059 0.249 0.000 0.953 75 L HN 0.685 nan 8.230 nan 0.000 0.454 76 R N -1.376 119.471 120.500 0.580 0.000 3.835 76 R HA -0.288 4.051 4.340 -0.001 0.000 0.455 76 R C 1.502 177.960 176.300 0.264 0.000 0.241 76 R CA 1.973 58.314 56.100 0.403 0.000 1.439 76 R CB -1.824 28.687 30.300 0.352 0.000 0.987 76 R HN 0.085 nan 8.270 nan 0.000 0.570 77 M N 1.220 120.975 119.600 0.259 0.000 2.248 77 M HA 0.009 4.489 4.480 -0.001 0.000 0.265 77 M C 1.109 177.454 176.300 0.074 0.000 1.079 77 M CA 1.698 57.094 55.300 0.160 0.000 1.150 77 M CB -0.438 32.276 32.600 0.191 0.000 1.366 77 M HN 0.354 nan 8.290 nan 0.000 0.433 78 E N -0.240 119.976 120.200 0.026 0.000 2.630 78 E HA 0.251 4.601 4.350 -0.001 0.000 0.218 78 E C 0.576 177.139 176.600 -0.062 0.000 0.977 78 E CA -0.038 56.335 56.400 -0.046 0.000 1.038 78 E CB 0.438 30.041 29.700 -0.161 0.000 1.051 78 E HN 0.291 nan 8.360 nan 0.000 0.487 79 G N 1.672 110.493 108.800 0.036 0.000 2.340 79 G HA2 0.228 4.188 3.960 -0.001 0.000 0.245 79 G HA3 0.228 4.188 3.960 -0.001 0.000 0.245 79 G C -0.147 174.712 174.900 -0.068 0.000 1.294 79 G CA -0.025 45.063 45.100 -0.019 0.000 0.896 79 G HN -0.088 nan 8.290 nan 0.000 0.522 80 R N 0.639 120.938 120.500 -0.334 0.000 2.651 80 R HA 0.447 4.786 4.340 -0.001 0.000 0.278 80 R C -1.442 174.732 176.300 -0.210 0.000 1.010 80 R CA -0.685 55.328 56.100 -0.146 0.000 0.896 80 R CB 1.628 31.858 30.300 -0.117 0.000 1.211 80 R HN 0.625 nan 8.270 nan 0.000 0.456 81 Y N 0.488 120.877 120.300 0.147 0.000 2.446 81 Y HA 0.815 5.365 4.550 -0.001 0.000 0.338 81 Y C 0.012 175.992 175.900 0.134 0.000 1.055 81 Y CA -0.636 57.589 58.100 0.208 0.000 1.101 81 Y CB 2.442 41.087 38.460 0.309 0.000 1.221 81 Y HN 0.681 nan 8.280 nan 0.000 0.460 82 A N 1.674 124.689 122.820 0.326 0.000 2.549 82 A HA 0.755 5.074 4.320 -0.001 0.000 0.297 82 A C -1.993 175.730 177.584 0.233 0.000 1.061 82 A CA -0.666 51.495 52.037 0.207 0.000 0.690 82 A CB 1.220 20.289 19.000 0.115 0.000 1.287 82 A HN 0.441 nan 8.150 nan 0.000 0.402 83 V N 1.256 121.283 119.914 0.187 0.000 2.384 83 V HA 0.794 4.913 4.120 -0.001 0.000 0.287 83 V C 0.414 176.595 176.094 0.146 0.000 1.020 83 V CA 0.459 62.879 62.300 0.200 0.000 0.850 83 V CB 0.941 32.872 31.823 0.179 0.000 0.987 83 V HN 1.597 nan 8.190 nan 0.000 0.436 84 A N 3.414 126.323 122.820 0.148 0.000 2.583 84 A HA 0.826 5.146 4.320 -0.001 0.000 0.289 84 A C -0.289 177.359 177.584 0.107 0.000 1.151 84 A CA -0.499 51.601 52.037 0.105 0.000 0.695 84 A CB 1.715 20.763 19.000 0.079 0.000 1.290 84 A HN 0.751 nan 8.150 nan 0.000 0.419 85 S N -0.170 115.577 115.700 0.078 0.000 2.549 85 S HA 0.405 4.874 4.470 -0.001 0.000 0.279 85 S C 1.265 175.903 174.600 0.064 0.000 1.321 85 S CA 0.205 58.448 58.200 0.071 0.000 1.054 85 S CB 0.842 64.072 63.200 0.050 0.000 0.899 85 S HN 1.881 nan 8.310 nan 0.000 0.497 86 A N 4.788 127.649 122.820 0.068 0.000 2.172 86 A HA 0.109 4.428 4.320 -0.001 0.000 0.216 86 A C 1.757 179.363 177.584 0.037 0.000 1.154 86 A CA 0.828 52.898 52.037 0.055 0.000 0.701 86 A CB -0.519 18.515 19.000 0.057 0.000 0.789 86 A HN 0.876 nan 8.150 nan 0.000 0.465 87 L N -0.816 120.427 121.223 0.033 0.000 2.375 87 L HA 0.015 4.354 4.340 -0.001 0.000 0.215 87 L C 0.761 177.638 176.870 0.012 0.000 1.108 87 L CA -0.013 54.840 54.840 0.021 0.000 0.830 87 L CB -0.204 41.867 42.059 0.021 0.000 0.959 87 L HN 0.184 nan 8.230 nan 0.000 0.457 88 E N -0.054 120.155 120.200 0.015 0.000 2.366 88 E HA 0.211 4.560 4.350 -0.001 0.000 0.266 88 E C -2.056 174.540 176.600 -0.007 0.000 1.051 88 E CA -1.582 54.821 56.400 0.004 0.000 0.884 88 E CB 0.590 30.296 29.700 0.009 0.000 1.006 88 E HN 0.085 nan 8.360 nan 0.000 0.417 89 P HA 0.115 nan 4.420 nan 0.000 0.270 89 P C -0.699 176.571 177.300 -0.050 0.000 1.223 89 P CA -0.522 62.553 63.100 -0.041 0.000 0.785 89 P CB 0.345 32.018 31.700 -0.046 0.000 0.923 90 L N 2.747 123.922 121.223 -0.080 0.000 2.349 90 L HA 0.134 4.473 4.340 -0.001 0.000 0.275 90 L C 0.872 177.674 176.870 -0.113 0.000 1.115 90 L CA 0.175 54.957 54.840 -0.097 0.000 0.820 90 L CB -0.252 41.712 42.059 -0.159 0.000 1.135 90 L HN 0.339 nan 8.230 nan 0.000 0.445 91 E N 4.368 124.509 120.200 -0.099 0.000 2.391 91 E HA 0.233 4.582 4.350 -0.001 0.000 0.255 91 E C -2.135 174.360 176.600 -0.175 0.000 1.187 91 E CA -1.616 54.717 56.400 -0.112 0.000 0.941 91 E CB -0.041 29.609 29.700 -0.083 0.000 1.010 91 E HN 0.387 nan 8.360 nan 0.000 0.458 92 P HA 0.051 nan 4.420 nan 0.000 0.272 92 P C -0.601 176.465 177.300 -0.391 0.000 1.230 92 P CA 0.228 63.094 63.100 -0.390 0.000 0.788 92 P CB 0.313 31.735 31.700 -0.465 0.000 0.949 93 H N -2.485 116.436 119.070 -0.248 0.000 2.899 93 H HA -0.124 4.432 4.556 -0.001 0.000 0.282 93 H C -0.472 174.390 175.328 -0.777 0.000 1.198 93 H CA 0.868 56.645 56.048 -0.452 0.000 1.140 93 H CB -2.672 26.896 29.762 -0.323 0.000 1.317 93 H HN 0.319 nan 8.280 nan 0.000 0.375 94 T N 1.770 116.071 114.554 -0.422 0.000 2.723 94 T HA 0.175 4.524 4.350 -0.001 0.000 0.297 94 T C 1.180 175.810 174.700 -0.116 0.000 0.925 94 T CA -0.379 61.560 62.100 -0.269 0.000 1.030 94 T CB 0.816 69.620 68.868 -0.107 0.000 0.905 94 T HN 0.357 nan 8.240 nan 0.000 0.502 95 H N 1.431 120.653 119.070 0.253 0.000 2.604 95 H HA 0.316 4.872 4.556 -0.001 0.000 0.273 95 H C 0.442 175.956 175.328 0.311 0.000 0.971 95 H CA 0.281 56.554 56.048 0.375 0.000 1.249 95 H CB 0.671 30.639 29.762 0.343 0.000 1.449 95 H HN 0.285 nan 8.280 nan 0.000 0.512 96 V N 1.572 121.701 119.914 0.358 0.000 2.686 96 V HA 0.373 4.492 4.120 -0.001 0.000 0.306 96 V C -0.481 175.652 176.094 0.066 0.000 1.065 96 V CA -0.837 61.496 62.300 0.056 0.000 0.894 96 V CB 2.965 34.767 31.823 -0.035 0.000 1.004 96 V HN -0.164 nan 8.190 nan 0.000 0.424 97 V N 4.441 124.273 119.914 -0.135 0.000 2.531 97 V HA 0.561 4.681 4.120 -0.001 0.000 0.301 97 V C -1.147 174.777 176.094 -0.282 0.000 1.034 97 V CA -0.482 61.806 62.300 -0.020 0.000 0.865 97 V CB 1.835 33.741 31.823 0.139 0.000 0.995 97 V HN 0.694 nan 8.190 nan 0.000 0.424 98 F N 2.834 122.708 119.950 -0.127 0.000 2.388 98 F HA 0.470 4.996 4.527 -0.001 0.000 0.358 98 F C 0.485 175.933 175.800 -0.588 0.000 1.122 98 F CA -0.615 57.182 58.000 -0.338 0.000 1.056 98 F CB 0.994 39.744 39.000 -0.417 0.000 1.155 98 F HN 0.339 nan 8.300 nan 0.000 0.461 99 C N 4.620 123.750 119.300 -0.283 0.000 2.415 99 C HA 0.508 4.967 4.460 -0.001 0.000 0.369 99 C C 0.082 174.906 174.990 -0.277 0.000 1.279 99 C CA -0.878 57.991 59.018 -0.247 0.000 1.886 99 C CB -1.082 26.611 27.740 -0.079 0.000 2.468 99 C HN 0.508 nan 8.230 nan 0.000 0.553 100 F N 1.383 121.385 119.950 0.085 0.000 2.399 100 F HA 0.354 4.880 4.527 -0.001 0.000 0.328 100 F C 1.955 177.782 175.800 0.045 0.000 1.084 100 F CA -0.725 57.311 58.000 0.060 0.000 1.053 100 F CB 0.728 39.760 39.000 0.054 0.000 1.209 100 F HN 0.683 nan 8.300 nan 0.000 0.502 101 T N -3.152 111.551 114.554 0.248 0.000 2.977 101 T HA -0.173 4.177 4.350 -0.001 0.000 0.271 101 T C 0.929 175.698 174.700 0.115 0.000 1.105 101 T CA 1.284 63.466 62.100 0.137 0.000 1.116 101 T CB -0.541 68.387 68.868 0.100 0.000 0.878 101 T HN 0.601 nan 8.240 nan 0.000 0.509 102 D N 0.680 121.163 120.400 0.138 0.000 2.328 102 D HA 0.233 4.872 4.640 -0.001 0.000 0.226 102 D C 1.622 177.983 176.300 0.101 0.000 1.066 102 D CA 0.451 54.508 54.000 0.094 0.000 0.861 102 D CB -0.723 40.116 40.800 0.065 0.000 0.912 102 D HN 0.574 nan 8.370 nan 0.000 0.521 103 G N -0.030 108.845 108.800 0.125 0.000 2.176 103 G HA2 -0.281 3.678 3.960 -0.001 0.000 0.253 103 G HA3 -0.281 3.678 3.960 -0.001 0.000 0.253 103 G C 0.439 175.416 174.900 0.127 0.000 0.979 103 G CA 0.502 45.664 45.100 0.104 0.000 0.641 103 G HN 0.838 nan 8.290 nan 0.000 0.530 104 S N -0.150 115.665 115.700 0.192 0.000 2.738 104 S HA 0.824 5.293 4.470 -0.001 0.000 0.284 104 S C -0.263 174.520 174.600 0.304 0.000 1.146 104 S CA 0.344 58.680 58.200 0.226 0.000 0.997 104 S CB 2.008 65.346 63.200 0.231 0.000 1.081 104 S HN 1.297 nan 8.310 nan 0.000 0.553 105 E N -0.474 119.901 120.200 0.291 0.000 2.375 105 E HA 0.515 4.864 4.350 -0.001 0.000 0.280 105 E C -1.810 174.946 176.600 0.259 0.000 0.972 105 E CA -1.046 55.452 56.400 0.164 0.000 0.782 105 E CB 1.035 30.769 29.700 0.057 0.000 1.229 105 E HN 0.454 nan 8.360 nan 0.000 0.439 106 L N 1.934 123.283 121.223 0.210 0.000 2.265 106 L HA 0.451 4.791 4.340 -0.001 0.000 0.288 106 L C -0.848 176.278 176.870 0.426 0.000 1.058 106 L CA -0.070 54.998 54.840 0.380 0.000 0.809 106 L CB 0.566 42.831 42.059 0.344 0.000 1.179 106 L HN 0.541 nan 8.230 nan 0.000 0.429 107 R N 4.663 125.402 120.500 0.398 0.000 2.393 107 R HA 0.327 4.666 4.340 -0.001 0.000 0.310 107 R C -1.561 174.939 176.300 0.333 0.000 0.968 107 R CA -0.618 55.675 56.100 0.322 0.000 0.867 107 R CB 1.531 31.936 30.300 0.175 0.000 1.124 107 R HN 0.633 nan 8.270 nan 0.000 0.450 108 Y N 3.321 123.704 120.300 0.138 0.000 2.369 108 Y HA 0.368 4.917 4.550 -0.001 0.000 0.337 108 Y C -0.560 175.279 175.900 -0.100 0.000 0.961 108 Y CA -0.681 57.342 58.100 -0.128 0.000 1.186 108 Y CB 0.795 39.204 38.460 -0.085 0.000 1.139 108 Y HN 0.399 nan 8.280 nan 0.000 0.494 109 R N 3.937 124.009 120.500 -0.714 0.000 2.604 109 R HA 0.373 4.712 4.340 -0.001 0.000 0.287 109 R C -1.469 174.350 176.300 -0.801 0.000 0.970 109 R CA -0.895 54.846 56.100 -0.599 0.000 0.946 109 R CB 1.312 31.416 30.300 -0.326 0.000 1.127 109 R HN 0.635 nan 8.270 nan 0.000 0.473 110 D N 2.177 122.272 120.400 -0.507 0.000 2.362 110 D HA 0.031 4.670 4.640 -0.001 0.000 0.232 110 D C 0.657 176.870 176.300 -0.144 0.000 1.329 110 D CA -0.211 53.616 54.000 -0.288 0.000 0.944 110 D CB 1.206 41.945 40.800 -0.101 0.000 1.471 110 D HN 0.208 nan 8.370 nan 0.000 0.533 111 V N 3.793 123.521 119.914 -0.310 0.000 2.278 111 V HA -0.258 3.862 4.120 -0.001 0.000 0.251 111 V C 2.263 178.094 176.094 -0.438 0.000 1.062 111 V CA 1.868 63.844 62.300 -0.540 0.000 1.038 111 V CB -0.287 31.169 31.823 -0.611 0.000 0.646 111 V HN 0.501 nan 8.190 nan 0.000 0.447 112 R N -0.444 119.765 120.500 -0.485 0.000 2.299 112 R HA 0.091 4.431 4.340 -0.001 0.000 0.197 112 R C 0.727 176.627 176.300 -0.666 0.000 0.971 112 R CA 0.022 55.676 56.100 -0.742 0.000 1.030 112 R CB -0.091 29.454 30.300 -1.258 0.000 0.932 112 R HN 0.474 nan 8.270 nan 0.000 0.477 113 K N -0.606 119.597 120.400 -0.327 0.000 3.071 113 K HA -0.209 4.111 4.320 -0.001 0.000 0.265 113 K C 0.123 176.853 176.600 0.216 0.000 1.060 113 K CA 0.651 56.856 56.287 -0.137 0.000 0.767 113 K CB -1.748 30.458 32.500 -0.489 0.000 1.241 113 K HN 0.317 nan 8.250 nan 0.000 0.486 114 F N 0.175 120.179 119.950 0.089 0.000 2.530 114 F HA 0.034 4.561 4.527 -0.001 0.000 0.292 114 F C 2.047 177.936 175.800 0.148 0.000 1.109 114 F CA -0.306 57.754 58.000 0.100 0.000 1.450 114 F CB 0.313 39.354 39.000 0.067 0.000 1.114 114 F HN 0.257 nan 8.300 nan 0.000 0.560 115 G N 1.224 110.276 108.800 0.419 0.000 2.670 115 G HA2 0.239 4.198 3.960 -0.001 0.000 0.233 115 G HA3 0.239 4.198 3.960 -0.001 0.000 0.233 115 G C -0.180 174.877 174.900 0.261 0.000 1.251 115 G CA 0.129 45.465 45.100 0.394 0.000 0.849 115 G HN 0.184 nan 8.290 nan 0.000 0.588 116 T N -1.509 113.190 114.554 0.242 0.000 2.906 116 T HA 0.728 5.077 4.350 -0.001 0.000 0.295 116 T C -0.385 174.422 174.700 0.178 0.000 1.061 116 T CA -0.938 61.266 62.100 0.172 0.000 1.000 116 T CB 1.964 70.994 68.868 0.270 0.000 1.103 116 T HN 0.439 nan 8.240 nan 0.000 0.486 117 M N 2.007 121.616 119.600 0.015 0.000 2.326 117 M HA 0.426 4.905 4.480 -0.001 0.000 0.292 117 M C -1.676 174.599 176.300 -0.041 0.000 1.081 117 M CA -0.525 54.834 55.300 0.099 0.000 0.919 117 M CB 2.232 34.848 32.600 0.025 0.000 1.634 117 M HN 0.827 nan 8.290 nan 0.000 0.451 118 H N 0.905 120.061 119.070 0.142 0.000 2.589 118 H HA 0.651 5.207 4.556 -0.001 0.000 0.351 118 H C -1.191 174.078 175.328 -0.098 0.000 1.074 118 H CA -0.581 55.444 56.048 -0.037 0.000 1.203 118 H CB 2.008 31.671 29.762 -0.165 0.000 1.558 118 H HN 0.315 nan 8.280 nan 0.000 0.522 119 V N 4.413 124.294 119.914 -0.055 0.000 2.448 119 V HA 0.386 4.505 4.120 -0.001 0.000 0.295 119 V C -1.059 174.900 176.094 -0.225 0.000 1.025 119 V CA -0.620 61.644 62.300 -0.061 0.000 0.859 119 V CB 0.497 32.312 31.823 -0.013 0.000 0.988 119 V HN 0.649 nan 8.190 nan 0.000 0.431 120 Y N 1.543 121.917 120.300 0.123 0.000 2.609 120 Y HA 0.742 5.292 4.550 -0.001 0.000 0.342 120 Y C 0.488 176.412 175.900 0.041 0.000 1.058 120 Y CA -1.036 57.100 58.100 0.060 0.000 1.055 120 Y CB 1.694 40.139 38.460 -0.025 0.000 1.292 120 Y HN 0.705 nan 8.280 nan 0.000 0.476 121 A N 1.614 124.566 122.820 0.219 0.000 2.483 121 A HA 0.160 4.480 4.320 -0.001 0.000 0.238 121 A C 1.203 178.845 177.584 0.098 0.000 1.070 121 A CA -0.157 51.950 52.037 0.115 0.000 0.770 121 A CB 0.184 19.233 19.000 0.081 0.000 1.008 121 A HN 0.970 nan 8.150 nan 0.000 0.497 122 K N 0.919 121.358 120.400 0.066 0.000 2.052 122 K HA -0.277 4.042 4.320 -0.001 0.000 0.215 122 K C 1.686 178.302 176.600 0.027 0.000 1.053 122 K CA 2.547 58.863 56.287 0.048 0.000 0.934 122 K CB -0.251 32.267 32.500 0.030 0.000 0.717 122 K HN 0.847 nan 8.250 nan 0.000 0.450 123 E N 0.797 121.005 120.200 0.013 0.000 2.097 123 E HA -0.192 4.157 4.350 -0.001 0.000 0.196 123 E C 1.892 178.470 176.600 -0.037 0.000 1.000 123 E CA 1.253 57.647 56.400 -0.010 0.000 0.804 123 E CB -0.102 29.592 29.700 -0.010 0.000 0.740 123 E HN 0.279 nan 8.360 nan 0.000 0.454 124 E N 0.378 120.552 120.200 -0.044 0.000 2.152 124 E HA -0.052 4.297 4.350 -0.001 0.000 0.192 124 E C 2.133 178.607 176.600 -0.211 0.000 0.983 124 E CA 0.802 57.121 56.400 -0.136 0.000 0.818 124 E CB -0.265 29.340 29.700 -0.158 0.000 0.758 124 E HN 0.281 nan 8.360 nan 0.000 0.467 125 A N 2.367 125.142 122.820 -0.074 0.000 1.909 125 A HA -0.280 4.040 4.320 -0.001 0.000 0.221 125 A C 1.797 179.312 177.584 -0.115 0.000 1.223 125 A CA 2.362 54.390 52.037 -0.015 0.000 0.658 125 A CB -0.600 18.447 19.000 0.078 0.000 0.831 125 A HN 0.126 nan 8.150 nan 0.000 0.462 126 D N -1.243 119.097 120.400 -0.101 0.000 2.224 126 D HA -0.040 4.599 4.640 -0.001 0.000 0.205 126 D C 1.965 178.186 176.300 -0.131 0.000 0.965 126 D CA 0.845 54.782 54.000 -0.106 0.000 0.852 126 D CB -0.259 40.500 40.800 -0.068 0.000 0.947 126 D HN 0.525 nan 8.370 nan 0.000 0.494 127 R N -0.049 120.357 120.500 -0.157 0.000 2.317 127 R HA 0.149 4.489 4.340 -0.001 0.000 0.208 127 R C 0.452 176.622 176.300 -0.217 0.000 0.914 127 R CA -0.065 55.942 56.100 -0.155 0.000 1.060 127 R CB 0.688 30.910 30.300 -0.130 0.000 1.015 127 R HN -0.087 nan 8.270 nan 0.000 0.498 128 R N 1.030 121.333 120.500 -0.328 0.000 2.787 128 R HA 0.395 4.735 4.340 -0.001 0.000 0.271 128 R C -2.494 173.616 176.300 -0.317 0.000 0.993 128 R CA -2.608 53.229 56.100 -0.438 0.000 0.993 128 R CB 0.758 30.462 30.300 -0.994 0.000 1.155 128 R HN -0.088 nan 8.270 nan 0.000 0.486 129 P HA 0.139 nan 4.420 nan 0.000 0.272 129 P C -2.049 175.090 177.300 -0.268 0.000 1.230 129 P CA -1.134 61.859 63.100 -0.179 0.000 0.788 129 P CB 0.663 32.312 31.700 -0.084 0.000 0.949 130 P HA 0.142 nan 4.420 nan 0.000 0.255 130 P C 1.243 178.320 177.300 -0.372 0.000 1.248 130 P CA 0.442 63.355 63.100 -0.312 0.000 0.807 130 P CB 0.293 31.883 31.700 -0.184 0.000 1.150 131 L N -0.882 120.081 121.223 -0.435 0.000 2.418 131 L HA 0.055 4.394 4.340 -0.001 0.000 0.218 131 L C 2.604 179.380 176.870 -0.157 0.000 1.125 131 L CA 0.713 55.357 54.840 -0.328 0.000 0.835 131 L CB -0.916 40.966 42.059 -0.295 0.000 0.953 131 L HN -0.067 nan 8.230 nan 0.000 0.454 132 A N 0.932 123.662 122.820 -0.149 0.000 1.849 132 A HA -0.194 4.125 4.320 -0.001 0.000 0.217 132 A C 1.592 179.144 177.584 -0.054 0.000 1.202 132 A CA 1.939 53.915 52.037 -0.102 0.000 0.629 132 A CB -0.668 18.264 19.000 -0.113 0.000 0.834 132 A HN 0.441 nan 8.150 nan 0.000 0.447 133 E N -0.765 119.414 120.200 -0.033 0.000 2.028 133 E HA 0.534 4.884 4.350 -0.001 0.000 0.275 133 E C -0.821 175.798 176.600 0.031 0.000 1.171 133 E CA -0.353 56.048 56.400 0.001 0.000 1.186 133 E CB -0.496 29.210 29.700 0.010 0.000 1.256 133 E HN 0.397 nan 8.360 nan 0.000 0.474 134 L N 1.540 122.781 121.223 0.029 0.000 2.381 134 L HA 0.740 5.079 4.340 -0.001 0.000 0.274 134 L C 0.669 177.568 176.870 0.047 0.000 0.988 134 L CA -0.420 54.458 54.840 0.062 0.000 0.824 134 L CB 1.982 44.087 42.059 0.078 0.000 1.263 134 L HN 0.540 nan 8.230 nan 0.000 0.410 135 G N 4.206 113.036 108.800 0.050 0.000 2.667 135 G HA2 0.350 4.310 3.960 -0.001 0.000 0.250 135 G HA3 0.350 4.310 3.960 -0.001 0.000 0.250 135 G C -2.532 172.384 174.900 0.027 0.000 1.212 135 G CA -0.731 44.391 45.100 0.036 0.000 0.874 135 G HN 0.528 nan 8.290 nan 0.000 0.561 136 P HA 0.120 nan 4.420 nan 0.000 0.272 136 P C -0.430 176.866 177.300 -0.006 0.000 1.240 136 P CA -0.263 62.864 63.100 0.045 0.000 0.791 136 P CB 0.862 32.635 31.700 0.121 0.000 0.978 137 E N 2.443 122.658 120.200 0.025 0.000 2.324 137 E HA 0.062 4.412 4.350 -0.001 0.000 0.271 137 E C -1.288 175.331 176.600 0.032 0.000 1.028 137 E CA -1.668 54.734 56.400 0.003 0.000 0.890 137 E CB 0.289 29.998 29.700 0.015 0.000 1.004 137 E HN 0.365 nan 8.360 nan 0.000 0.431 138 P HA -0.137 nan 4.420 nan 0.000 0.221 138 P C 0.769 178.212 177.300 0.238 0.000 1.145 138 P CA 1.032 64.176 63.100 0.072 0.000 0.795 138 P CB 0.341 32.157 31.700 0.193 0.000 0.775 139 L N -0.414 120.873 121.223 0.106 0.000 2.791 139 L HA 0.192 4.532 4.340 -0.001 0.000 0.239 139 L C 0.831 177.755 176.870 0.090 0.000 1.203 139 L CA -0.203 54.686 54.840 0.081 0.000 1.002 139 L CB -0.257 41.803 42.059 0.003 0.000 1.295 139 L HN 0.018 nan 8.230 nan 0.000 0.504 140 S N -3.101 112.683 115.700 0.139 0.000 2.570 140 S HA 0.516 4.986 4.470 -0.001 0.000 0.286 140 S C -2.300 172.389 174.600 0.148 0.000 1.099 140 S CA -1.285 56.983 58.200 0.113 0.000 0.913 140 S CB 2.157 65.406 63.200 0.082 0.000 1.085 140 S HN -0.220 nan 8.310 nan 0.000 0.480 141 P HA -0.068 nan 4.420 nan 0.000 0.221 141 P C 1.390 178.744 177.300 0.089 0.000 1.141 141 P CA 1.650 64.799 63.100 0.081 0.000 0.794 141 P CB -0.153 31.575 31.700 0.047 0.000 0.764 142 A N -1.600 121.289 122.820 0.115 0.000 2.019 142 A HA -0.121 4.198 4.320 -0.001 0.000 0.219 142 A C 0.975 178.686 177.584 0.210 0.000 1.164 142 A CA 0.610 52.722 52.037 0.124 0.000 0.644 142 A CB -1.215 17.851 19.000 0.110 0.000 0.805 142 A HN 0.277 nan 8.150 nan 0.000 0.449 143 F N 1.529 121.522 119.950 0.072 0.000 2.361 143 F HA 0.470 4.997 4.527 -0.000 0.000 0.364 143 F C 0.296 176.161 175.800 0.108 0.000 1.120 143 F CA -0.387 57.679 58.000 0.111 0.000 1.102 143 F CB 0.884 39.990 39.000 0.176 0.000 1.183 143 F HN 0.146 nan 8.300 nan 0.000 0.476 144 S N 4.742 120.183 115.700 -0.431 0.000 2.632 144 S HA 0.543 5.012 4.470 -0.001 0.000 0.289 144 S C -2.473 171.571 174.600 -0.927 0.000 1.115 144 S CA -1.567 56.203 58.200 -0.717 0.000 0.889 144 S CB 2.077 65.078 63.200 -0.332 0.000 1.116 144 S HN 0.328 nan 8.310 nan 0.000 0.486 145 P HA -0.056 nan 4.420 nan 0.000 0.217 145 P C 1.546 178.650 177.300 -0.326 0.000 1.148 145 P CA 2.001 64.751 63.100 -0.583 0.000 0.828 145 P CB -0.177 31.286 31.700 -0.395 0.000 0.783 146 A N -0.686 121.969 122.820 -0.276 0.000 1.883 146 A HA -0.180 4.139 4.320 -0.001 0.000 0.217 146 A C 2.329 179.841 177.584 -0.121 0.000 1.186 146 A CA 1.929 53.871 52.037 -0.158 0.000 0.624 146 A CB -1.696 17.228 19.000 -0.127 0.000 0.822 146 A HN 0.034 nan 8.150 nan 0.000 0.444 147 V N -0.347 119.484 119.914 -0.138 0.000 2.261 147 V HA -0.226 3.893 4.120 -0.001 0.000 0.246 147 V C 2.485 178.578 176.094 -0.002 0.000 1.047 147 V CA 1.972 64.250 62.300 -0.037 0.000 1.015 147 V CB -0.798 31.052 31.823 0.044 0.000 0.642 147 V HN 0.579 nan 8.190 nan 0.000 0.446 148 L N 0.756 121.945 121.223 -0.055 0.000 2.083 148 L HA -0.083 4.256 4.340 -0.001 0.000 0.209 148 L C 2.412 179.277 176.870 -0.008 0.000 1.083 148 L CA 2.297 57.150 54.840 0.021 0.000 0.752 148 L CB -1.073 40.972 42.059 -0.023 0.000 0.899 148 L HN 0.241 nan 8.230 nan 0.000 0.433 149 A N -0.441 122.347 122.820 -0.053 0.000 1.877 149 A HA -0.181 4.139 4.320 -0.001 0.000 0.216 149 A C 2.351 179.923 177.584 -0.021 0.000 1.186 149 A CA 2.136 54.148 52.037 -0.041 0.000 0.620 149 A CB -1.232 17.732 19.000 -0.060 0.000 0.822 149 A HN 0.511 nan 8.150 nan 0.000 0.443 150 E N -0.232 119.956 120.200 -0.020 0.000 2.267 150 E HA -0.216 4.133 4.350 -0.001 0.000 0.197 150 E C 2.044 178.647 176.600 0.005 0.000 0.998 150 E CA 1.576 57.971 56.400 -0.008 0.000 0.830 150 E CB -0.531 29.165 29.700 -0.006 0.000 0.751 150 E HN 0.540 nan 8.360 nan 0.000 0.491 151 R N -1.161 119.349 120.500 0.016 0.000 2.189 151 R HA 0.348 4.687 4.340 -0.001 0.000 0.203 151 R C 2.632 178.943 176.300 0.018 0.000 1.012 151 R CA 1.017 57.132 56.100 0.024 0.000 1.015 151 R CB -0.281 30.046 30.300 0.044 0.000 0.938 151 R HN 0.454 nan 8.270 nan 0.000 0.472 152 A N 1.337 124.165 122.820 0.013 0.000 1.898 152 A HA -0.105 4.215 4.320 -0.001 0.000 0.216 152 A C 2.185 179.770 177.584 0.003 0.000 1.181 152 A CA 1.666 53.708 52.037 0.008 0.000 0.620 152 A CB -0.633 18.368 19.000 0.003 0.000 0.819 152 A HN 0.160 nan 8.150 nan 0.000 0.442 153 V N -2.702 117.212 119.914 -0.001 0.000 2.913 153 V HA -0.066 4.053 4.120 -0.001 0.000 0.260 153 V C 1.415 177.509 176.094 -0.000 0.000 1.098 153 V CA 2.079 64.377 62.300 -0.003 0.000 1.121 153 V CB -0.888 30.931 31.823 -0.007 0.000 0.714 153 V HN 0.276 nan 8.190 nan 0.000 0.487 154 K N -0.053 120.349 120.400 0.003 0.000 2.469 154 K HA 0.401 4.720 4.320 -0.001 0.000 0.201 154 K C 0.451 177.055 176.600 0.006 0.000 1.028 154 K CA 0.708 56.997 56.287 0.004 0.000 1.170 154 K CB -0.257 32.247 32.500 0.006 0.000 0.874 154 K HN 0.808 nan 8.250 nan 0.000 0.507 155 T N -0.302 114.256 114.554 0.005 0.000 2.885 155 T HA 0.149 4.498 4.350 -0.001 0.000 0.322 155 T C 0.225 174.927 174.700 0.004 0.000 1.387 155 T CA -0.391 61.712 62.100 0.006 0.000 1.041 155 T CB 1.766 70.640 68.868 0.010 0.000 1.287 155 T HN 0.070 nan 8.240 nan 0.000 0.491 156 K N 2.164 122.566 120.400 0.003 0.000 2.374 156 K HA 0.299 4.619 4.320 -0.001 0.000 0.196 156 K C 0.843 177.444 176.600 0.001 0.000 1.023 156 K CA -0.193 56.094 56.287 0.001 0.000 1.103 156 K CB -0.584 31.916 32.500 0.000 0.000 0.848 156 K HN 0.821 nan 8.250 nan 0.000 0.528 157 R N 1.185 121.688 120.500 0.004 0.000 2.707 157 R HA 0.301 4.640 4.340 -0.001 0.000 0.270 157 R C 0.145 176.447 176.300 0.004 0.000 1.083 157 R CA 0.094 56.197 56.100 0.005 0.000 1.182 157 R CB 0.044 30.349 30.300 0.009 0.000 1.084 157 R HN 0.238 nan 8.270 nan 0.000 0.528 158 S N 0.132 115.833 115.700 0.003 0.000 2.563 158 S HA -0.081 4.388 4.470 -0.001 0.000 0.284 158 S C 1.149 175.754 174.600 0.008 0.000 1.331 158 S CA -0.366 57.834 58.200 0.001 0.000 1.047 158 S CB 1.396 64.596 63.200 -0.000 0.000 0.859 158 S HN 0.598 nan 8.310 nan 0.000 0.514 159 V N 2.688 122.605 119.914 0.005 0.000 2.720 159 V HA -0.152 3.968 4.120 -0.001 0.000 0.256 159 V C 2.380 178.486 176.094 0.021 0.000 1.082 159 V CA 2.346 64.652 62.300 0.011 0.000 1.101 159 V CB -0.909 30.919 31.823 0.008 0.000 0.693 159 V HN 1.053 nan 8.190 nan 0.000 0.479 160 K N 0.033 120.449 120.400 0.027 0.000 2.062 160 K HA -0.016 4.303 4.320 -0.001 0.000 0.205 160 K C 2.150 178.778 176.600 0.046 0.000 1.051 160 K CA 1.402 57.717 56.287 0.047 0.000 0.941 160 K CB -0.448 32.086 32.500 0.056 0.000 0.719 160 K HN 0.499 nan 8.250 nan 0.000 0.440 161 A N 1.299 124.140 122.820 0.035 0.000 1.933 161 A HA -0.130 4.189 4.320 -0.001 0.000 0.218 161 A C 2.038 179.642 177.584 0.033 0.000 1.175 161 A CA 1.290 53.348 52.037 0.034 0.000 0.628 161 A CB -0.602 18.413 19.000 0.026 0.000 0.814 161 A HN 0.402 nan 8.150 nan 0.000 0.444 162 L N -0.665 120.574 121.223 0.027 0.000 1.976 162 L HA -0.132 4.207 4.340 -0.001 0.000 0.209 162 L C 2.120 179.004 176.870 0.023 0.000 1.071 162 L CA 1.821 56.676 54.840 0.026 0.000 0.746 162 L CB -0.581 41.492 42.059 0.023 0.000 0.890 162 L HN 0.260 nan 8.230 nan 0.000 0.432 163 L N -0.651 120.578 121.223 0.011 0.000 2.131 163 L HA -0.174 4.165 4.340 -0.001 0.000 0.210 163 L C 2.318 179.210 176.870 0.036 0.000 1.092 163 L CA 1.487 56.313 54.840 -0.025 0.000 0.759 163 L CB -0.965 41.058 42.059 -0.061 0.000 0.903 163 L HN 0.268 nan 8.230 nan 0.000 0.435 164 L N -0.859 120.402 121.223 0.064 0.000 2.552 164 L HA -0.045 4.295 4.340 -0.001 0.000 0.227 164 L C 0.434 177.347 176.870 0.072 0.000 1.146 164 L CA 0.010 54.902 54.840 0.087 0.000 0.858 164 L CB -0.301 41.805 42.059 0.078 0.000 0.969 164 L HN 0.184 nan 8.230 nan 0.000 0.451 165 D N -0.142 120.291 120.400 0.055 0.000 2.352 165 D HA 0.016 4.656 4.640 -0.001 0.000 0.245 165 D C 1.362 177.695 176.300 0.055 0.000 1.224 165 D CA -0.375 53.655 54.000 0.050 0.000 0.879 165 D CB 1.085 41.909 40.800 0.040 0.000 1.057 165 D HN 0.266 nan 8.370 nan 0.000 0.491 166 C N 1.824 121.166 119.300 0.069 0.000 2.409 166 C HA -0.123 4.337 4.460 -0.001 0.000 0.288 166 C C 2.242 177.273 174.990 0.068 0.000 1.395 166 C CA 1.027 60.094 59.018 0.081 0.000 1.792 166 C CB -1.807 26.004 27.740 0.117 0.000 1.847 166 C HN 0.710 nan 8.230 nan 0.000 0.534 167 T N -1.115 113.473 114.554 0.057 0.000 2.985 167 T HA -0.002 4.347 4.350 -0.001 0.000 0.266 167 T C 1.586 176.312 174.700 0.044 0.000 1.076 167 T CA 1.440 63.569 62.100 0.049 0.000 1.135 167 T CB -0.535 68.359 68.868 0.042 0.000 0.890 167 T HN 0.414 nan 8.240 nan 0.000 0.480 168 V N 0.674 120.613 119.914 0.041 0.000 2.283 168 V HA 0.238 4.358 4.120 -0.001 0.000 0.243 168 V C 1.266 177.376 176.094 0.026 0.000 1.039 168 V CA 1.102 63.432 62.300 0.050 0.000 1.016 168 V CB 0.067 31.919 31.823 0.049 0.000 0.650 168 V HN 0.525 nan 8.190 nan 0.000 0.449 169 V N -1.348 118.536 119.914 -0.051 0.000 3.012 169 V HA 0.836 4.955 4.120 -0.001 0.000 0.307 169 V C -0.943 175.114 176.094 -0.063 0.000 1.166 169 V CA -0.284 61.887 62.300 -0.215 0.000 0.974 169 V CB 1.850 33.298 31.823 -0.625 0.000 1.040 169 V HN 0.338 nan 8.190 nan 0.000 0.428 170 A N 3.503 126.293 122.820 -0.049 0.000 2.282 170 A HA 0.802 5.121 4.320 -0.001 0.000 0.319 170 A C 1.227 178.827 177.584 0.027 0.000 1.121 170 A CA 0.264 52.317 52.037 0.025 0.000 0.836 170 A CB 1.039 20.056 19.000 0.029 0.000 1.146 170 A HN 2.645 nan 8.150 nan 0.000 0.494 171 G N -0.787 108.007 108.800 -0.011 0.000 2.199 171 G HA2 -0.216 3.744 3.960 -0.001 0.000 0.254 171 G HA3 -0.216 3.744 3.960 -0.001 0.000 0.254 171 G C -0.073 174.682 174.900 -0.241 0.000 0.982 171 G CA 0.403 45.410 45.100 -0.155 0.000 0.632 171 G HN 0.648 nan 8.290 nan 0.000 0.529 172 F N 1.826 121.743 119.950 -0.056 0.000 2.411 172 F HA 0.613 5.140 4.527 -0.001 0.000 0.350 172 F C 1.141 176.957 175.800 0.028 0.000 1.114 172 F CA 0.392 58.395 58.000 0.004 0.000 1.135 172 F CB 1.631 40.628 39.000 -0.004 0.000 1.120 172 F HN 0.244 nan 8.300 nan 0.000 0.495 173 G N 1.872 110.768 108.800 0.161 0.000 3.016 173 G HA2 0.113 4.072 3.960 -0.001 0.000 0.270 173 G HA3 0.113 4.072 3.960 -0.001 0.000 0.270 173 G C 0.492 175.424 174.900 0.054 0.000 1.352 173 G CA -0.624 44.520 45.100 0.073 0.000 1.060 173 G HN 0.480 nan 8.290 nan 0.000 0.538 174 N N -0.880 117.820 118.700 -0.001 0.000 2.137 174 N HA -0.116 4.624 4.740 -0.001 0.000 0.190 174 N C 2.169 177.629 175.510 -0.084 0.000 1.017 174 N CA 1.269 54.337 53.050 0.031 0.000 0.859 174 N CB -0.182 38.358 38.487 0.088 0.000 1.002 174 N HN 0.488 nan 8.380 nan 0.000 0.428 175 I N -1.004 119.282 120.570 -0.473 0.000 2.163 175 I HA -0.279 3.891 4.170 -0.001 0.000 0.240 175 I C 1.388 177.266 176.117 -0.398 0.000 1.081 175 I CA 1.096 61.914 61.300 -0.803 0.000 1.353 175 I CB -0.366 36.854 38.000 -1.300 0.000 1.054 175 I HN 0.188 nan 8.210 nan 0.000 0.407 176 Y N -0.327 119.960 120.300 -0.023 0.000 2.439 176 Y HA -0.122 4.427 4.550 -0.001 0.000 0.292 176 Y C 2.427 178.504 175.900 0.295 0.000 1.130 176 Y CA 0.232 58.402 58.100 0.116 0.000 1.254 176 Y CB -0.295 38.139 38.460 -0.044 0.000 1.000 176 Y HN -0.056 nan 8.280 nan 0.000 0.554 177 V N -0.021 120.109 119.914 0.360 0.000 2.283 177 V HA -0.249 3.870 4.120 -0.001 0.000 0.243 177 V C 1.680 177.932 176.094 0.263 0.000 1.039 177 V CA 1.988 64.464 62.300 0.293 0.000 1.016 177 V CB -0.461 31.490 31.823 0.213 0.000 0.650 177 V HN 0.309 nan 8.190 nan 0.000 0.449 178 D N -0.218 120.341 120.400 0.265 0.000 2.149 178 D HA -0.151 4.489 4.640 -0.001 0.000 0.198 178 D C 2.274 178.783 176.300 0.347 0.000 0.990 178 D CA 1.074 55.263 54.000 0.315 0.000 0.839 178 D CB -0.152 40.882 40.800 0.389 0.000 0.948 178 D HN 0.428 nan 8.370 nan 0.000 0.460 179 E N 0.256 120.663 120.200 0.346 0.000 2.072 179 E HA -0.043 4.306 4.350 -0.001 0.000 0.190 179 E C 2.230 179.097 176.600 0.446 0.000 0.982 179 E CA 0.489 57.145 56.400 0.426 0.000 0.803 179 E CB -0.252 29.726 29.700 0.463 0.000 0.755 179 E HN 0.117 nan 8.360 nan 0.000 0.453 180 S N 1.156 117.084 115.700 0.381 0.000 2.368 180 S HA -0.065 4.404 4.470 -0.001 0.000 0.225 180 S C 2.153 176.881 174.600 0.215 0.000 1.030 180 S CA 0.682 59.058 58.200 0.294 0.000 0.999 180 S CB -0.180 63.172 63.200 0.253 0.000 0.844 180 S HN 0.165 nan 8.310 nan 0.000 0.459 181 L N -0.010 121.342 121.223 0.215 0.000 2.141 181 L HA -0.076 4.264 4.340 -0.001 0.000 0.209 181 L C 2.184 179.153 176.870 0.164 0.000 1.094 181 L CA 1.132 56.067 54.840 0.158 0.000 0.763 181 L CB -0.451 41.702 42.059 0.156 0.000 0.908 181 L HN 0.306 nan 8.230 nan 0.000 0.437 182 F N 1.104 121.130 119.950 0.128 0.000 2.084 182 F HA -0.187 4.340 4.527 -0.001 0.000 0.296 182 F C 2.601 178.408 175.800 0.011 0.000 1.111 182 F CA 1.441 59.496 58.000 0.091 0.000 1.224 182 F CB -0.194 38.880 39.000 0.122 0.000 0.991 182 F HN -0.178 nan 8.300 nan 0.000 0.471 183 R N 0.133 120.646 120.500 0.022 0.000 2.241 183 R HA -0.034 4.306 4.340 -0.001 0.000 0.224 183 R C 2.021 178.238 176.300 -0.138 0.000 1.101 183 R CA 0.900 56.930 56.100 -0.116 0.000 0.995 183 R CB -0.550 29.839 30.300 0.148 0.000 0.870 183 R HN 0.404 nan 8.270 nan 0.000 0.463 184 A N -0.143 122.631 122.820 -0.077 0.000 2.267 184 A HA 0.275 4.595 4.320 -0.001 0.000 0.213 184 A C 1.363 178.885 177.584 -0.103 0.000 1.192 184 A CA 0.512 52.514 52.037 -0.059 0.000 0.851 184 A CB 0.155 19.154 19.000 -0.003 0.000 0.881 184 A HN 0.357 nan 8.150 nan 0.000 0.494 185 G N -0.508 108.183 108.800 -0.183 0.000 2.176 185 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.252 185 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.252 185 G C -0.044 174.810 174.900 -0.078 0.000 1.024 185 G CA 0.516 45.509 45.100 -0.178 0.000 0.755 185 G HN 0.496 nan 8.290 nan 0.000 0.507 186 I N 0.278 120.826 120.570 -0.037 0.000 2.404 186 I HA 0.420 4.589 4.170 -0.001 0.000 0.293 186 I C 0.870 176.993 176.117 0.011 0.000 0.992 186 I CA -1.129 60.165 61.300 -0.010 0.000 1.149 186 I CB 1.618 39.616 38.000 -0.003 0.000 1.315 186 I HN -0.069 nan 8.210 nan 0.000 0.446 187 L N 8.092 129.304 121.223 -0.020 0.000 2.455 187 L HA 0.146 4.486 4.340 -0.001 0.000 0.272 187 L C -1.072 175.754 176.870 -0.074 0.000 1.174 187 L CA -1.103 53.690 54.840 -0.079 0.000 0.869 187 L CB 0.583 42.563 42.059 -0.132 0.000 1.130 187 L HN 0.446 nan 8.230 nan 0.000 0.474 188 P HA -0.112 nan 4.420 nan 0.000 0.219 188 P C 1.188 178.454 177.300 -0.055 0.000 1.150 188 P CA 1.142 64.224 63.100 -0.031 0.000 0.814 188 P CB 0.220 31.932 31.700 0.021 0.000 0.787 189 G N 0.581 109.311 108.800 -0.118 0.000 2.776 189 G HA2 -0.113 3.846 3.960 -0.001 0.000 0.209 189 G HA3 -0.113 3.846 3.960 -0.001 0.000 0.209 189 G C 0.841 175.705 174.900 -0.061 0.000 1.145 189 G CA -0.340 44.707 45.100 -0.087 0.000 0.791 189 G HN 0.402 nan 8.290 nan 0.000 0.530 190 R N 0.296 120.762 120.500 -0.057 0.000 2.441 190 R HA 0.383 4.722 4.340 -0.001 0.000 0.284 190 R C -2.906 173.381 176.300 -0.022 0.000 1.070 190 R CA -1.704 54.373 56.100 -0.038 0.000 1.047 190 R CB 0.153 30.431 30.300 -0.037 0.000 1.016 190 R HN -0.163 nan 8.270 nan 0.000 0.477 191 P HA -0.106 nan 4.420 nan 0.000 0.264 191 P C 0.015 177.311 177.300 -0.007 0.000 1.183 191 P CA 0.613 63.707 63.100 -0.010 0.000 0.763 191 P CB 0.834 32.528 31.700 -0.009 0.000 0.807 192 A N 4.444 127.263 122.820 -0.002 0.000 1.972 192 A HA -0.121 4.198 4.320 -0.001 0.000 0.219 192 A C 2.043 179.626 177.584 -0.002 0.000 1.169 192 A CA 1.896 53.933 52.037 0.001 0.000 0.635 192 A CB -1.381 17.623 19.000 0.007 0.000 0.810 192 A HN 0.545 nan 8.150 nan 0.000 0.446 193 A N 0.178 122.996 122.820 -0.003 0.000 2.119 193 A HA 0.056 4.375 4.320 -0.001 0.000 0.217 193 A C 2.183 179.762 177.584 -0.007 0.000 1.153 193 A CA 1.630 53.665 52.037 -0.004 0.000 0.692 193 A CB -0.655 18.343 19.000 -0.004 0.000 0.799 193 A HN 0.936 nan 8.150 nan 0.000 0.458 194 S N -0.623 115.072 115.700 -0.008 0.000 2.593 194 S HA 0.300 4.769 4.470 -0.001 0.000 0.217 194 S C 0.396 174.989 174.600 -0.011 0.000 0.966 194 S CA -0.371 57.823 58.200 -0.010 0.000 0.914 194 S CB -0.553 62.640 63.200 -0.011 0.000 0.776 194 S HN 0.363 nan 8.310 nan 0.000 0.523 195 L N 3.404 124.620 121.223 -0.011 0.000 2.331 195 L HA 0.350 4.689 4.340 -0.001 0.000 0.278 195 L C 0.768 177.630 176.870 -0.014 0.000 1.106 195 L CA -0.608 54.225 54.840 -0.012 0.000 0.824 195 L CB 0.942 42.996 42.059 -0.009 0.000 1.142 195 L HN 0.319 nan 8.230 nan 0.000 0.443 196 S N 1.109 116.800 115.700 -0.015 0.000 2.632 196 S HA 0.312 4.782 4.470 -0.001 0.000 0.267 196 S C 1.316 175.904 174.600 -0.020 0.000 1.276 196 S CA -0.164 58.025 58.200 -0.017 0.000 0.998 196 S CB 1.410 64.601 63.200 -0.016 0.000 0.953 196 S HN 0.785 nan 8.310 nan 0.000 0.547 197 S N 0.664 116.351 115.700 -0.023 0.000 2.400 197 S HA -0.141 4.328 4.470 -0.001 0.000 0.232 197 S C 1.892 176.475 174.600 -0.028 0.000 1.025 197 S CA 1.858 60.040 58.200 -0.029 0.000 0.993 197 S CB -0.738 62.444 63.200 -0.030 0.000 0.808 197 S HN 0.679 nan 8.310 nan 0.000 0.478 198 K N 0.658 121.045 120.400 -0.022 0.000 2.062 198 K HA -0.029 4.290 4.320 -0.001 0.000 0.205 198 K C 2.000 178.590 176.600 -0.017 0.000 1.051 198 K CA 1.428 57.703 56.287 -0.019 0.000 0.941 198 K CB -0.592 31.898 32.500 -0.017 0.000 0.719 198 K HN 0.795 nan 8.250 nan 0.000 0.440 199 E N 0.138 120.327 120.200 -0.017 0.000 2.031 199 E HA -0.098 4.251 4.350 -0.001 0.000 0.193 199 E C 2.183 178.777 176.600 -0.009 0.000 0.994 199 E CA 1.729 58.120 56.400 -0.015 0.000 0.800 199 E CB -0.302 29.388 29.700 -0.015 0.000 0.752 199 E HN 0.425 nan 8.360 nan 0.000 0.447 200 I N 1.268 121.830 120.570 -0.014 0.000 2.264 200 I HA -0.272 3.897 4.170 -0.001 0.000 0.248 200 I C 2.628 178.738 176.117 -0.011 0.000 1.111 200 I CA 1.252 62.543 61.300 -0.016 0.000 1.382 200 I CB -0.238 37.741 38.000 -0.034 0.000 1.060 200 I HN 0.168 nan 8.210 nan 0.000 0.418 201 E N 0.733 120.922 120.200 -0.019 0.000 2.285 201 E HA -0.230 4.119 4.350 -0.001 0.000 0.194 201 E C 2.184 178.804 176.600 0.034 0.000 0.997 201 E CA 0.550 56.945 56.400 -0.008 0.000 0.845 201 E CB 0.194 29.878 29.700 -0.027 0.000 0.782 201 E HN 0.178 nan 8.360 nan 0.000 0.491 202 R N 0.265 120.776 120.500 0.017 0.000 2.100 202 R HA -0.019 4.320 4.340 -0.001 0.000 0.220 202 R C 2.188 178.503 176.300 0.024 0.000 1.091 202 R CA 0.694 56.803 56.100 0.015 0.000 0.986 202 R CB -0.591 29.706 30.300 -0.004 0.000 0.888 202 R HN 0.246 nan 8.270 nan 0.000 0.444 203 L N 0.090 121.330 121.223 0.028 0.000 2.027 203 L HA -0.087 4.252 4.340 -0.001 0.000 0.206 203 L C 2.116 179.011 176.870 0.042 0.000 1.074 203 L CA 2.406 57.266 54.840 0.032 0.000 0.745 203 L CB -0.988 41.087 42.059 0.027 0.000 0.898 203 L HN 0.418 nan 8.230 nan 0.000 0.433 204 H N -0.220 118.823 119.070 -0.045 0.000 2.289 204 H HA -0.245 4.310 4.556 -0.001 0.000 0.296 204 H C 2.223 177.550 175.328 -0.001 0.000 1.091 204 H CA 2.375 58.373 56.048 -0.082 0.000 1.274 204 H CB -0.202 29.417 29.762 -0.238 0.000 1.364 204 H HN 0.613 nan 8.280 nan 0.000 0.490 205 E N -0.294 119.877 120.200 -0.048 0.000 2.118 205 E HA -0.219 4.130 4.350 -0.001 0.000 0.195 205 E C 1.790 178.372 176.600 -0.029 0.000 0.992 205 E CA 1.383 57.752 56.400 -0.052 0.000 0.804 205 E CB 0.072 29.792 29.700 0.033 0.000 0.741 205 E HN 0.558 nan 8.360 nan 0.000 0.458 206 E N 0.297 120.506 120.200 0.013 0.000 2.072 206 E HA -0.135 4.214 4.350 -0.001 0.000 0.190 206 E C 2.179 178.845 176.600 0.110 0.000 0.982 206 E CA 0.956 57.398 56.400 0.070 0.000 0.803 206 E CB -0.299 29.449 29.700 0.080 0.000 0.755 206 E HN 0.431 nan 8.360 nan 0.000 0.453 207 M N 0.200 119.851 119.600 0.086 0.000 2.065 207 M HA -0.175 4.305 4.480 -0.001 0.000 0.259 207 M C 2.431 178.886 176.300 0.258 0.000 1.071 207 M CA 1.336 56.749 55.300 0.188 0.000 1.109 207 M CB -0.521 32.066 32.600 -0.021 0.000 1.313 207 M HN -0.060 nan 8.290 nan 0.000 0.408 208 V N 0.464 120.428 119.914 0.082 0.000 2.392 208 V HA -0.288 3.831 4.120 -0.001 0.000 0.249 208 V C 2.604 178.714 176.094 0.028 0.000 1.059 208 V CA 2.072 64.399 62.300 0.046 0.000 1.051 208 V CB -1.236 30.525 31.823 -0.105 0.000 0.658 208 V HN 0.551 nan 8.190 nan 0.000 0.455 209 A N -0.482 122.359 122.820 0.036 0.000 1.898 209 A HA -0.183 4.136 4.320 -0.001 0.000 0.216 209 A C 2.402 180.020 177.584 0.057 0.000 1.181 209 A CA 2.309 54.377 52.037 0.052 0.000 0.620 209 A CB -0.898 18.150 19.000 0.081 0.000 0.819 209 A HN 0.499 nan 8.150 nan 0.000 0.442 210 T N 0.599 115.211 114.554 0.097 0.000 2.674 210 T HA -0.113 4.237 4.350 -0.001 0.000 0.265 210 T C 1.825 176.367 174.700 -0.264 0.000 1.039 210 T CA 1.434 63.579 62.100 0.074 0.000 1.150 210 T CB -0.306 68.700 68.868 0.229 0.000 0.864 210 T HN 0.247 nan 8.240 nan 0.000 0.427 211 I N 1.731 122.127 120.570 -0.289 0.000 2.151 211 I HA -0.151 4.019 4.170 -0.001 0.000 0.243 211 I C 2.893 178.744 176.117 -0.443 0.000 1.080 211 I CA 1.639 62.602 61.300 -0.562 0.000 1.339 211 I CB -1.766 35.956 38.000 -0.464 0.000 1.039 211 I HN 0.347 nan 8.210 nan 0.000 0.409 212 G N 0.290 108.949 108.800 -0.235 0.000 2.440 212 G HA2 -0.242 3.718 3.960 -0.001 0.000 0.218 212 G HA3 -0.242 3.718 3.960 -0.001 0.000 0.218 212 G C 1.552 176.349 174.900 -0.172 0.000 1.154 212 G CA 0.650 45.650 45.100 -0.167 0.000 0.767 212 G HN 0.485 nan 8.290 nan 0.000 0.552 213 E N 0.606 120.718 120.200 -0.147 0.000 2.072 213 E HA 0.028 4.378 4.350 -0.001 0.000 0.191 213 E C 2.924 179.389 176.600 -0.225 0.000 0.985 213 E CA 0.661 57.027 56.400 -0.056 0.000 0.801 213 E CB -0.196 29.618 29.700 0.190 0.000 0.750 213 E HN 0.406 nan 8.360 nan 0.000 0.452 214 A N 1.181 123.559 122.820 -0.737 0.000 1.933 214 A HA -0.147 4.173 4.320 -0.001 0.000 0.218 214 A C 2.518 179.827 177.584 -0.458 0.000 1.175 214 A CA 1.139 52.548 52.037 -1.046 0.000 0.628 214 A CB -0.674 17.418 19.000 -1.513 0.000 0.814 214 A HN 0.114 nan 8.150 nan 0.000 0.444 215 V N -0.070 119.612 119.914 -0.388 0.000 2.295 215 V HA -0.331 3.789 4.120 -0.001 0.000 0.246 215 V C 2.649 178.666 176.094 -0.128 0.000 1.049 215 V CA 2.285 64.443 62.300 -0.237 0.000 1.024 215 V CB -0.693 31.002 31.823 -0.213 0.000 0.648 215 V HN 0.584 nan 8.190 nan 0.000 0.447 216 M N -0.643 118.895 119.600 -0.104 0.000 2.086 216 M HA -0.198 4.282 4.480 -0.001 0.000 0.261 216 M C 2.009 178.301 176.300 -0.013 0.000 1.067 216 M CA 1.722 56.995 55.300 -0.044 0.000 1.116 216 M CB -0.416 32.169 32.600 -0.026 0.000 1.348 216 M HN 0.078 nan 8.290 nan 0.000 0.407 217 K N 0.236 120.637 120.400 0.002 0.000 2.589 217 K HA 0.081 4.400 4.320 -0.001 0.000 0.192 217 K C 0.810 177.454 176.600 0.073 0.000 1.029 217 K CA 0.603 56.922 56.287 0.053 0.000 1.031 217 K CB -0.700 31.876 32.500 0.127 0.000 0.821 217 K HN 0.549 nan 8.250 nan 0.000 0.502 218 G N -0.318 108.505 108.800 0.038 0.000 2.176 218 G HA2 -0.146 3.814 3.960 -0.001 0.000 0.252 218 G HA3 -0.146 3.814 3.960 -0.001 0.000 0.252 218 G C 0.498 175.493 174.900 0.158 0.000 1.024 218 G CA 0.318 45.468 45.100 0.083 0.000 0.755 218 G HN 0.738 nan 8.290 nan 0.000 0.507 219 G N -1.843 106.982 108.800 0.042 0.000 2.796 219 G HA2 0.288 4.248 3.960 -0.001 0.000 0.571 219 G HA3 0.288 4.248 3.960 -0.001 0.000 0.571 219 G C -0.151 174.837 174.900 0.146 0.000 1.370 219 G CA 0.131 45.220 45.100 -0.018 0.000 0.856 219 G HN 1.672 nan 8.290 nan 0.000 0.538 220 S N 0.007 115.745 115.700 0.064 0.000 2.456 220 S HA 0.662 5.132 4.470 -0.001 0.000 0.316 220 S C 0.124 174.826 174.600 0.170 0.000 1.089 220 S CA -0.234 58.049 58.200 0.139 0.000 1.101 220 S CB 1.734 64.980 63.200 0.077 0.000 0.995 220 S HN 0.863 nan 8.310 nan 0.000 0.468 221 T N 2.939 117.614 114.554 0.200 0.000 2.910 221 T HA 0.258 4.607 4.350 -0.001 0.000 0.323 221 T C 1.251 175.995 174.700 0.074 0.000 1.091 221 T CA -0.455 61.765 62.100 0.199 0.000 0.960 221 T CB 0.273 69.210 68.868 0.116 0.000 1.024 221 T HN 0.566 nan 8.240 nan 0.000 0.509 222 V N 1.364 121.324 119.914 0.077 0.000 3.621 222 V HA 0.439 4.558 4.120 -0.001 0.000 0.263 222 V C 1.236 177.372 176.094 0.069 0.000 1.272 222 V CA 0.261 62.603 62.300 0.070 0.000 1.080 222 V CB -0.104 31.794 31.823 0.124 0.000 0.816 222 V HN 0.576 nan 8.190 nan 0.000 0.451 223 R N 1.062 121.602 120.500 0.068 0.000 4.870 223 R HA 0.242 4.581 4.340 -0.001 0.000 0.117 223 R C 1.651 177.971 176.300 0.032 0.000 0.874 223 R CA 0.967 57.095 56.100 0.048 0.000 0.913 223 R CB -0.151 30.180 30.300 0.052 0.000 1.441 223 R HN 0.442 nan 8.270 nan 0.000 0.411 224 T N -2.041 112.539 114.554 0.044 0.000 3.058 224 T HA 0.222 4.572 4.350 -0.001 0.000 0.278 224 T C -0.113 174.607 174.700 0.033 0.000 0.974 224 T CA -0.381 61.729 62.100 0.016 0.000 0.893 224 T CB -0.032 68.829 68.868 -0.012 0.000 1.138 224 T HN 0.184 nan 8.240 nan 0.000 0.529 225 Y N 3.321 123.609 120.300 -0.020 0.000 2.359 225 Y HA 0.494 5.044 4.550 -0.001 0.000 0.330 225 Y C -0.368 175.529 175.900 -0.005 0.000 1.143 225 Y CA -0.473 57.620 58.100 -0.013 0.000 1.318 225 Y CB 0.807 39.259 38.460 -0.013 0.000 1.234 225 Y HN 0.272 nan 8.280 nan 0.000 0.522 226 V N 3.163 122.421 119.914 -1.093 0.000 3.120 226 V HA 0.473 4.592 4.120 -0.001 0.000 0.303 226 V C -1.109 174.500 176.094 -0.808 0.000 1.238 226 V CA -1.184 60.590 62.300 -0.876 0.000 1.008 226 V CB 1.373 32.991 31.823 -0.341 0.000 1.064 226 V HN 0.991 nan 8.190 nan 0.000 0.434 227 N N 0.748 119.167 118.700 -0.469 0.000 2.322 227 N HA 0.244 4.984 4.740 -0.001 0.000 0.270 227 N C 0.918 176.389 175.510 -0.066 0.000 1.286 227 N CA 0.509 53.466 53.050 -0.154 0.000 0.948 227 N CB -0.312 38.155 38.487 -0.032 0.000 1.164 227 N HN 0.709 nan 8.380 nan 0.000 0.551 228 T N -0.757 113.811 114.554 0.023 0.000 2.822 228 T HA -0.161 4.188 4.350 -0.001 0.000 0.270 228 T C 0.890 175.609 174.700 0.032 0.000 1.064 228 T CA 1.579 63.715 62.100 0.059 0.000 1.131 228 T CB -0.306 68.615 68.868 0.088 0.000 0.858 228 T HN 0.483 nan 8.240 nan 0.000 0.483 229 Q N -0.119 119.683 119.800 0.005 0.000 2.322 229 Q HA 0.381 4.720 4.340 -0.001 0.000 0.203 229 Q C 1.528 177.515 176.000 -0.021 0.000 0.923 229 Q CA 0.380 56.184 55.803 0.000 0.000 0.949 229 Q CB -0.109 28.629 28.738 0.000 0.000 1.039 229 Q HN 0.523 nan 8.270 nan 0.000 0.496 230 G N 0.270 109.042 108.800 -0.046 0.000 2.155 230 G HA2 -0.326 3.634 3.960 -0.001 0.000 0.257 230 G HA3 -0.326 3.634 3.960 -0.001 0.000 0.257 230 G C -0.342 174.507 174.900 -0.085 0.000 0.983 230 G CA 0.106 45.164 45.100 -0.070 0.000 0.676 230 G HN 0.402 nan 8.290 nan 0.000 0.528 231 E N 0.564 120.712 120.200 -0.087 0.000 2.259 231 E HA 0.571 4.921 4.350 -0.001 0.000 0.281 231 E C 0.757 177.284 176.600 -0.123 0.000 1.027 231 E CA 0.031 56.387 56.400 -0.073 0.000 0.838 231 E CB 1.192 30.869 29.700 -0.038 0.000 1.066 231 E HN 0.580 nan 8.360 nan 0.000 0.401 232 A N 2.882 125.652 122.820 -0.083 0.000 2.386 232 A HA 0.493 4.812 4.320 -0.001 0.000 0.248 232 A C 0.659 178.243 177.584 0.000 0.000 1.082 232 A CA 0.095 52.083 52.037 -0.081 0.000 0.789 232 A CB 0.561 19.547 19.000 -0.024 0.000 1.025 232 A HN 0.681 nan 8.150 nan 0.000 0.490 233 G N -0.722 108.129 108.800 0.085 0.000 2.588 233 G HA2 0.411 4.370 3.960 -0.001 0.000 0.278 233 G HA3 0.411 4.370 3.960 -0.001 0.000 0.278 233 G C 0.769 175.738 174.900 0.115 0.000 1.307 233 G CA 0.531 45.739 45.100 0.180 0.000 1.016 233 G HN 1.373 nan 8.290 nan 0.000 0.503 234 T N -3.613 111.018 114.554 0.129 0.000 3.058 234 T HA 0.134 4.484 4.350 -0.001 0.000 0.278 234 T C 1.364 176.127 174.700 0.105 0.000 0.974 234 T CA -0.138 62.034 62.100 0.119 0.000 0.893 234 T CB -0.115 68.868 68.868 0.191 0.000 1.138 234 T HN 0.265 nan 8.240 nan 0.000 0.529 235 F N 3.140 123.072 119.950 -0.031 0.000 2.502 235 F HA 0.033 4.559 4.527 -0.001 0.000 0.298 235 F C 2.599 178.412 175.800 0.022 0.000 1.111 235 F CA 0.916 58.900 58.000 -0.027 0.000 1.445 235 F CB 0.112 39.110 39.000 -0.004 0.000 1.081 235 F HN 0.166 nan 8.300 nan 0.000 0.558 236 Q N -0.487 119.290 119.800 -0.038 0.000 2.368 236 Q HA -0.238 4.101 4.340 -0.001 0.000 0.210 236 Q C 0.996 176.863 176.000 -0.221 0.000 0.982 236 Q CA 1.607 57.327 55.803 -0.139 0.000 0.884 236 Q CB -1.207 27.424 28.738 -0.178 0.000 0.933 236 Q HN 0.499 nan 8.270 nan 0.000 0.460 237 H N -0.135 118.932 119.070 -0.005 0.000 2.551 237 H HA 0.080 4.635 4.556 -0.001 0.000 0.266 237 H C 0.326 175.464 175.328 -0.316 0.000 0.977 237 H CA 0.769 56.758 56.048 -0.097 0.000 1.163 237 H CB 0.095 29.833 29.762 -0.040 0.000 1.381 237 H HN 0.520 nan 8.280 nan 0.000 0.581 238 H N -0.390 118.398 119.070 -0.470 0.000 2.528 238 H HA 0.278 4.833 4.556 -0.001 0.000 0.282 238 H C 0.223 175.080 175.328 -0.786 0.000 1.097 238 H CA -0.211 55.416 56.048 -0.701 0.000 1.121 238 H CB 0.326 29.528 29.762 -0.934 0.000 1.590 238 H HN 0.053 nan 8.280 nan 0.000 0.553 239 L N 0.668 121.636 121.223 -0.425 0.000 2.331 239 L HA 0.078 4.417 4.340 -0.001 0.000 0.278 239 L C 0.551 177.231 176.870 -0.316 0.000 1.106 239 L CA -0.187 54.512 54.840 -0.236 0.000 0.824 239 L CB 0.729 42.743 42.059 -0.074 0.000 1.142 239 L HN 0.257 nan 8.230 nan 0.000 0.443 240 Y N 2.039 122.240 120.300 -0.165 0.000 2.301 240 Y HA -0.074 4.475 4.550 -0.001 0.000 0.295 240 Y C 1.816 177.450 175.900 -0.443 0.000 1.119 240 Y CA 1.202 59.060 58.100 -0.402 0.000 1.162 240 Y CB 0.236 38.221 38.460 -0.793 0.000 1.046 240 Y HN 0.519 nan 8.280 nan 0.000 0.538 241 V N -4.760 115.070 119.914 -0.140 0.000 3.250 241 V HA 0.186 4.305 4.120 -0.001 0.000 0.240 241 V C 0.272 176.302 176.094 -0.106 0.000 1.275 241 V CA -0.313 61.928 62.300 -0.099 0.000 1.206 241 V CB -1.025 30.798 31.823 0.000 0.000 0.976 241 V HN 0.069 nan 8.190 nan 0.000 0.467 242 Y N 3.896 124.065 120.300 -0.219 0.000 2.802 242 Y HA 0.399 4.949 4.550 -0.001 0.000 0.333 242 Y C 1.443 177.028 175.900 -0.525 0.000 1.244 242 Y CA 1.365 59.124 58.100 -0.568 0.000 1.558 242 Y CB 0.060 38.310 38.460 -0.351 0.000 1.233 242 Y HN 0.721 nan 8.280 nan 0.000 0.547 243 G N 5.281 113.117 108.800 -1.607 0.000 2.166 243 G HA2 -0.348 3.612 3.960 -0.001 0.000 0.260 243 G HA3 -0.348 3.612 3.960 -0.001 0.000 0.260 243 G C 0.868 175.600 174.900 -0.280 0.000 0.986 243 G CA 0.514 45.167 45.100 -0.746 0.000 0.683 243 G HN 0.716 nan 8.290 nan 0.000 0.527 244 R N 0.337 120.718 120.500 -0.198 0.000 2.507 244 R HA 0.121 4.460 4.340 -0.001 0.000 0.298 244 R C 0.986 177.251 176.300 -0.059 0.000 0.999 244 R CA 0.002 56.039 56.100 -0.105 0.000 1.082 244 R CB 0.267 30.501 30.300 -0.111 0.000 1.246 244 R HN 0.713 nan 8.270 nan 0.000 0.553 245 Q N 0.663 120.454 119.800 -0.015 0.000 2.283 245 Q HA 0.012 4.351 4.340 -0.001 0.000 0.301 245 Q C 0.664 176.634 176.000 -0.051 0.000 1.063 245 Q CA 1.321 57.102 55.803 -0.037 0.000 0.952 245 Q CB 0.521 29.238 28.738 -0.034 0.000 1.166 245 Q HN 0.370 nan 8.270 nan 0.000 0.381 246 G N 2.972 111.736 108.800 -0.061 0.000 2.179 246 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.260 246 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.260 246 G C -0.217 174.658 174.900 -0.042 0.000 0.977 246 G CA 0.322 45.394 45.100 -0.048 0.000 0.641 246 G HN 0.733 nan 8.290 nan 0.000 0.533 247 N N 1.382 120.053 118.700 -0.047 0.000 2.430 247 N HA 0.556 5.295 4.740 -0.001 0.000 0.298 247 N C -2.643 172.844 175.510 -0.039 0.000 1.130 247 N CA -1.753 51.272 53.050 -0.042 0.000 0.894 247 N CB 2.269 40.727 38.487 -0.049 0.000 1.209 247 N HN 0.034 nan 8.380 nan 0.000 0.503 248 P HA -0.019 nan 4.420 nan 0.000 0.271 248 P C -0.102 177.192 177.300 -0.010 0.000 1.216 248 P CA -0.238 62.854 63.100 -0.014 0.000 0.771 248 P CB 0.516 32.212 31.700 -0.007 0.000 0.864 249 C N 5.100 124.404 119.300 0.007 0.000 2.642 249 C HA 0.059 4.518 4.460 -0.001 0.000 0.420 249 C C 2.086 177.115 174.990 0.064 0.000 1.349 249 C CA -0.001 59.034 59.018 0.029 0.000 1.821 249 C CB -1.108 26.683 27.740 0.086 0.000 2.637 249 C HN 0.602 nan 8.230 nan 0.000 0.605 250 K N 2.745 123.198 120.400 0.088 0.000 2.280 250 K HA -0.152 4.167 4.320 -0.001 0.000 0.202 250 K C 2.176 178.880 176.600 0.174 0.000 1.047 250 K CA 1.547 57.906 56.287 0.120 0.000 0.942 250 K CB 0.058 32.639 32.500 0.134 0.000 0.739 250 K HN 0.756 nan 8.250 nan 0.000 0.457 251 R N 0.218 120.851 120.500 0.221 0.000 2.123 251 R HA -0.024 4.315 4.340 -0.001 0.000 0.209 251 R C 2.076 178.449 176.300 0.122 0.000 1.078 251 R CA 1.293 57.507 56.100 0.190 0.000 1.028 251 R CB 0.202 30.643 30.300 0.236 0.000 0.939 251 R HN 0.381 nan 8.270 nan 0.000 0.463 252 C N -2.244 117.127 119.300 0.119 0.000 3.491 252 C HA 0.598 5.057 4.460 -0.001 0.000 0.298 252 C C 1.446 176.471 174.990 0.059 0.000 1.424 252 C CA -0.007 59.059 59.018 0.079 0.000 1.772 252 C CB 0.304 28.091 27.740 0.079 0.000 2.447 252 C HN 0.650 nan 8.230 nan 0.000 0.670 253 G N 1.347 110.182 108.800 0.057 0.000 2.234 253 G HA2 -0.228 3.732 3.960 -0.001 0.000 0.260 253 G HA3 -0.228 3.732 3.960 -0.001 0.000 0.260 253 G C 0.115 175.029 174.900 0.024 0.000 0.987 253 G CA 0.684 45.804 45.100 0.033 0.000 0.625 253 G HN 0.688 nan 8.290 nan 0.000 0.532 254 T N 3.675 118.249 114.554 0.034 0.000 2.834 254 T HA 0.449 4.799 4.350 -0.001 0.000 0.298 254 T C -2.043 172.658 174.700 0.002 0.000 0.966 254 T CA -0.321 61.792 62.100 0.022 0.000 1.141 254 T CB 1.326 70.216 68.868 0.036 0.000 0.905 254 T HN 0.127 nan 8.240 nan 0.000 0.535 255 P HA 0.025 nan 4.420 nan 0.000 0.260 255 P C -0.027 177.228 177.300 -0.075 0.000 1.172 255 P CA -0.274 62.803 63.100 -0.039 0.000 0.760 255 P CB 0.184 31.862 31.700 -0.037 0.000 0.773 256 I N 3.599 124.115 120.570 -0.089 0.000 2.648 256 I HA 0.024 4.193 4.170 -0.001 0.000 0.284 256 I C 1.223 177.210 176.117 -0.217 0.000 1.153 256 I CA 0.276 61.487 61.300 -0.148 0.000 1.426 256 I CB -0.290 37.645 38.000 -0.108 0.000 1.381 256 I HN 0.365 nan 8.210 nan 0.000 0.571 257 E N 5.745 125.684 120.200 -0.435 0.000 2.248 257 E HA 0.375 4.724 4.350 -0.001 0.000 0.272 257 E C -0.400 175.970 176.600 -0.384 0.000 1.008 257 E CA -0.762 55.354 56.400 -0.473 0.000 0.856 257 E CB 2.188 31.412 29.700 -0.793 0.000 1.120 257 E HN 0.331 nan 8.360 nan 0.000 0.397 258 K N 1.539 121.815 120.400 -0.207 0.000 2.579 258 K HA 0.299 4.618 4.320 -0.001 0.000 0.250 258 K C -0.919 175.631 176.600 -0.084 0.000 0.952 258 K CA -0.171 55.983 56.287 -0.222 0.000 0.857 258 K CB 1.043 33.389 32.500 -0.257 0.000 1.123 258 K HN 0.707 nan 8.250 nan 0.000 0.433 259 T N -1.493 113.060 114.554 -0.001 0.000 2.693 259 T HA 0.507 4.856 4.350 -0.001 0.000 0.278 259 T C -0.636 174.063 174.700 -0.002 0.000 0.994 259 T CA -0.744 61.376 62.100 0.033 0.000 1.033 259 T CB 1.347 70.282 68.868 0.112 0.000 1.342 259 T HN 0.101 nan 8.240 nan 0.000 0.538 260 V N 1.220 121.140 119.914 0.011 0.000 2.384 260 V HA 0.683 4.802 4.120 -0.001 0.000 0.287 260 V C -0.750 175.352 176.094 0.014 0.000 1.020 260 V CA -0.540 61.766 62.300 0.010 0.000 0.850 260 V CB 1.084 32.913 31.823 0.010 0.000 0.987 260 V HN 0.808 nan 8.190 nan 0.000 0.436 261 V N 3.426 123.354 119.914 0.022 0.000 2.686 261 V HA 0.728 4.848 4.120 -0.001 0.000 0.306 261 V C 0.475 176.587 176.094 0.031 0.000 1.065 261 V CA -0.133 62.178 62.300 0.018 0.000 0.894 261 V CB 1.519 33.347 31.823 0.009 0.000 1.004 261 V HN 1.272 nan 8.190 nan 0.000 0.424 262 A N 3.382 126.217 122.820 0.024 0.000 2.860 262 A HA 0.041 4.360 4.320 -0.001 0.000 0.267 262 A C 1.826 179.429 177.584 0.032 0.000 1.421 262 A CA 1.502 53.556 52.037 0.029 0.000 0.831 262 A CB -1.612 17.411 19.000 0.039 0.000 1.041 262 A HN 2.817 nan 8.150 nan 0.000 0.623 263 G N -2.689 106.128 108.800 0.028 0.000 2.189 263 G HA2 -0.290 3.670 3.960 -0.001 0.000 0.267 263 G HA3 -0.290 3.670 3.960 -0.001 0.000 0.267 263 G C 0.152 175.076 174.900 0.040 0.000 0.975 263 G CA 1.074 46.191 45.100 0.028 0.000 0.644 263 G HN 1.279 nan 8.290 nan 0.000 0.537 264 R N 0.360 120.891 120.500 0.052 0.000 2.732 264 R HA 0.622 4.962 4.340 -0.001 0.000 0.278 264 R C 0.752 177.094 176.300 0.071 0.000 0.976 264 R CA -0.371 55.774 56.100 0.076 0.000 0.963 264 R CB 0.636 30.997 30.300 0.101 0.000 1.150 264 R HN 0.442 nan 8.270 nan 0.000 0.478 265 G N 0.784 109.636 108.800 0.086 0.000 2.340 265 G HA2 0.228 4.187 3.960 -0.001 0.000 0.245 265 G HA3 0.228 4.187 3.960 -0.001 0.000 0.245 265 G C -0.651 174.260 174.900 0.019 0.000 1.294 265 G CA 0.256 45.367 45.100 0.018 0.000 0.896 265 G HN 0.354 nan 8.290 nan 0.000 0.522 266 T N 2.175 116.648 114.554 -0.135 0.000 2.879 266 T HA 0.471 4.820 4.350 -0.001 0.000 0.290 266 T C -0.884 173.733 174.700 -0.139 0.000 0.993 266 T CA -0.466 61.637 62.100 0.004 0.000 0.975 266 T CB 1.270 70.198 68.868 0.099 0.000 0.981 266 T HN 0.631 nan 8.240 nan 0.000 0.439 267 H N 1.935 121.134 119.070 0.215 0.000 2.529 267 H HA 0.745 5.300 4.556 -0.001 0.000 0.348 267 H C -0.610 174.897 175.328 0.298 0.000 1.152 267 H CA -0.772 55.363 56.048 0.146 0.000 1.202 267 H CB 1.144 30.909 29.762 0.005 0.000 1.562 267 H HN 0.816 nan 8.280 nan 0.000 0.515 268 Y N -1.831 118.577 120.300 0.179 0.000 2.774 268 Y HA 0.375 4.924 4.550 -0.001 0.000 0.346 268 Y C -1.534 174.473 175.900 0.178 0.000 1.222 268 Y CA -1.588 56.634 58.100 0.203 0.000 1.088 268 Y CB 0.412 38.975 38.460 0.172 0.000 1.354 268 Y HN 0.887 nan 8.280 nan 0.000 0.455 269 C N 5.079 124.565 119.300 0.309 0.000 2.265 269 C HA 0.496 4.956 4.460 -0.001 0.000 0.332 269 C C -0.980 174.180 174.990 0.283 0.000 1.248 269 C CA -1.969 57.168 59.018 0.199 0.000 1.727 269 C CB 0.572 28.545 27.740 0.389 0.000 2.348 269 C HN 0.713 nan 8.230 nan 0.000 0.519 270 P HA -0.149 nan 4.420 nan 0.000 0.225 270 P C 1.225 178.632 177.300 0.177 0.000 1.148 270 P CA 1.277 64.542 63.100 0.274 0.000 0.779 270 P CB 0.055 31.852 31.700 0.162 0.000 0.780 271 R N -0.637 119.943 120.500 0.133 0.000 2.123 271 R HA 0.081 4.421 4.340 -0.001 0.000 0.209 271 R C 1.757 178.099 176.300 0.070 0.000 1.078 271 R CA 0.764 56.917 56.100 0.089 0.000 1.028 271 R CB -0.525 29.817 30.300 0.069 0.000 0.939 271 R HN 0.046 nan 8.270 nan 0.000 0.463 272 C N 1.054 120.405 119.300 0.085 0.000 2.539 272 C HA 0.209 4.668 4.460 -0.001 0.000 0.268 272 C C 0.547 175.505 174.990 -0.054 0.000 1.395 272 C CA -0.046 58.966 59.018 -0.010 0.000 1.757 272 C CB -0.594 27.111 27.740 -0.059 0.000 1.851 272 C HN 0.467 nan 8.230 nan 0.000 0.545 273 Q N 0.110 119.939 119.800 0.049 0.000 2.316 273 Q HA 0.666 5.005 4.340 -0.001 0.000 0.264 273 Q C 0.069 176.091 176.000 0.037 0.000 0.987 273 Q CA 0.010 55.836 55.803 0.038 0.000 0.852 273 Q CB 1.418 30.238 28.738 0.137 0.000 1.287 273 Q HN 0.534 nan 8.270 nan 0.000 0.448 274 R N 0.000 120.500 120.500 -0.001 0.000 2.786 274 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 274 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 274 R CB 0.000 30.295 30.300 -0.009 0.000 0.687 274 R HN 0.000 nan 8.270 nan 0.000 0.535