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 1l2d_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 LLLDQTVVAG FGNIYVDESL FRAGILPGRP AASLSSKEIE DATA SEQUENCE RLHEEMVATI GEAVMKGGSX XXXXXXXXXX XXXFQHHLYV 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 0.000 177.284 177.300 -0.026 0.000 1.155 2 P CA 0.000 63.095 63.100 -0.009 0.000 0.800 2 P CB 0.000 31.695 31.700 -0.009 0.000 0.726 3 E N -0.280 119.918 120.200 -0.004 0.000 2.469 3 E HA 0.362 4.712 4.350 -0.001 0.000 0.246 3 E C 0.968 177.501 176.600 -0.111 0.000 0.969 3 E CA -0.992 55.395 56.400 -0.021 0.000 0.881 3 E CB 1.571 31.340 29.700 0.116 0.000 1.320 3 E HN 0.415 nan 8.360 nan 0.000 0.421 4 L N 1.244 122.341 121.223 -0.209 0.000 2.034 4 L HA -0.184 4.155 4.340 -0.001 0.000 0.217 4 L C -0.970 175.741 176.870 -0.266 0.000 1.077 4 L CA 2.052 56.734 54.840 -0.263 0.000 0.769 4 L CB -0.734 41.102 42.059 -0.373 0.000 0.890 4 L HN 0.428 nan 8.230 nan 0.000 0.435 5 P HA -0.149 nan 4.420 nan 0.000 0.215 5 P C 1.084 178.289 177.300 -0.159 0.000 1.153 5 P CA 1.414 64.322 63.100 -0.320 0.000 0.853 5 P CB 0.060 31.451 31.700 -0.515 0.000 0.788 6 E N -0.799 119.347 120.200 -0.089 0.000 2.072 6 E HA -0.095 4.255 4.350 -0.001 0.000 0.191 6 E C 2.007 178.581 176.600 -0.043 0.000 0.985 6 E CA 0.831 57.209 56.400 -0.037 0.000 0.801 6 E CB -1.295 28.404 29.700 -0.002 0.000 0.750 6 E HN 0.016 nan 8.360 nan 0.000 0.452 7 V N 0.981 120.855 119.914 -0.067 0.000 2.427 7 V HA -0.206 3.913 4.120 -0.001 0.000 0.248 7 V C 2.264 178.314 176.094 -0.074 0.000 1.051 7 V CA 1.797 64.060 62.300 -0.061 0.000 1.048 7 V CB -0.402 31.367 31.823 -0.090 0.000 0.666 7 V HN 0.199 nan 8.190 nan 0.000 0.456 8 E N 0.732 120.872 120.200 -0.100 0.000 2.106 8 E HA -0.174 4.175 4.350 -0.001 0.000 0.192 8 E C 2.156 178.708 176.600 -0.080 0.000 0.984 8 E CA 1.963 58.302 56.400 -0.101 0.000 0.806 8 E CB -0.509 29.115 29.700 -0.127 0.000 0.750 8 E HN 0.557 nan 8.360 nan 0.000 0.458 9 T N 0.591 115.105 114.554 -0.067 0.000 2.821 9 T HA -0.044 4.306 4.350 -0.001 0.000 0.267 9 T C 1.873 176.558 174.700 -0.025 0.000 1.046 9 T CA 1.272 63.347 62.100 -0.041 0.000 1.139 9 T CB -0.200 68.652 68.868 -0.027 0.000 0.871 9 T HN 0.161 nan 8.240 nan 0.000 0.454 10 I N 0.634 121.194 120.570 -0.017 0.000 2.202 10 I HA -0.144 4.025 4.170 -0.001 0.000 0.242 10 I C 2.852 178.947 176.117 -0.037 0.000 1.091 10 I CA 1.137 62.440 61.300 0.006 0.000 1.368 10 I CB -0.361 37.668 38.000 0.049 0.000 1.058 10 I HN 0.121 nan 8.210 nan 0.000 0.410 11 R N 1.197 121.649 120.500 -0.080 0.000 2.083 11 R HA -0.253 4.086 4.340 -0.001 0.000 0.237 11 R C 2.714 178.956 176.300 -0.098 0.000 1.137 11 R CA 2.245 58.267 56.100 -0.130 0.000 0.951 11 R CB -0.250 29.967 30.300 -0.138 0.000 0.851 11 R HN 0.298 nan 8.270 nan 0.000 0.434 12 R N 0.089 120.548 120.500 -0.069 0.000 2.075 12 R HA -0.102 4.237 4.340 -0.001 0.000 0.232 12 R C 2.284 178.563 176.300 -0.036 0.000 1.126 12 R CA 2.115 58.184 56.100 -0.052 0.000 0.963 12 R CB -1.929 28.344 30.300 -0.044 0.000 0.858 12 R HN 0.706 nan 8.270 nan 0.000 0.435 13 T N -1.840 112.701 114.554 -0.022 0.000 3.043 13 T HA 0.042 4.391 4.350 -0.001 0.000 0.263 13 T C 1.924 176.626 174.700 0.004 0.000 1.094 13 T CA 1.095 63.193 62.100 -0.003 0.000 1.127 13 T CB 0.023 68.898 68.868 0.012 0.000 0.905 13 T HN 0.179 nan 8.240 nan 0.000 0.490 14 L N 0.591 121.811 121.223 -0.005 0.000 2.131 14 L HA 0.339 4.679 4.340 -0.001 0.000 0.206 14 L C 2.175 179.038 176.870 -0.011 0.000 1.087 14 L CA 1.016 55.862 54.840 0.009 0.000 0.767 14 L CB -1.120 40.936 42.059 -0.005 0.000 0.917 14 L HN 0.264 nan 8.230 nan 0.000 0.441 15 L N 1.442 122.636 121.223 -0.049 0.000 1.997 15 L HA -0.153 4.186 4.340 -0.001 0.000 0.216 15 L C -0.572 176.274 176.870 -0.040 0.000 1.074 15 L CA 2.559 57.366 54.840 -0.056 0.000 0.763 15 L CB -1.958 40.057 42.059 -0.072 0.000 0.890 15 L HN 0.263 nan 8.230 nan 0.000 0.434 16 P HA -0.170 nan 4.420 nan 0.000 0.222 16 P C 1.907 179.190 177.300 -0.030 0.000 1.147 16 P CA 1.499 64.581 63.100 -0.030 0.000 0.790 16 P CB -0.088 31.600 31.700 -0.021 0.000 0.780 17 L N -0.604 120.611 121.223 -0.014 0.000 2.395 17 L HA 0.062 4.402 4.340 -0.001 0.000 0.218 17 L C 2.412 179.257 176.870 -0.041 0.000 1.130 17 L CA 0.869 55.708 54.840 -0.003 0.000 0.826 17 L CB -0.513 41.571 42.059 0.042 0.000 0.941 17 L HN 0.012 nan 8.230 nan 0.000 0.451 18 I N -5.768 114.761 120.570 -0.068 0.000 4.592 18 I HA 0.193 4.362 4.170 -0.001 0.000 0.329 18 I C 0.867 176.854 176.117 -0.216 0.000 1.309 18 I CA -0.292 60.900 61.300 -0.181 0.000 1.243 18 I CB 0.572 38.549 38.000 -0.038 0.000 1.241 18 I HN -0.180 nan 8.210 nan 0.000 0.434 19 V N 4.074 123.916 119.914 -0.121 0.000 2.694 19 V HA 0.316 4.436 4.120 -0.001 0.000 0.306 19 V C 1.490 177.509 176.094 -0.125 0.000 1.054 19 V CA 1.850 64.089 62.300 -0.102 0.000 1.161 19 V CB 0.242 32.025 31.823 -0.066 0.000 0.916 19 V HN 0.842 nan 8.190 nan 0.000 0.490 20 G N 4.561 113.295 108.800 -0.109 0.000 2.199 20 G HA2 -0.245 3.714 3.960 -0.001 0.000 0.254 20 G HA3 -0.245 3.714 3.960 -0.001 0.000 0.254 20 G C 0.303 175.122 174.900 -0.134 0.000 0.982 20 G CA 0.482 45.523 45.100 -0.098 0.000 0.632 20 G HN 0.737 nan 8.290 nan 0.000 0.529 21 K N 1.022 121.271 120.400 -0.252 0.000 2.185 21 K HA 0.526 4.845 4.320 -0.001 0.000 0.271 21 K C -0.160 176.346 176.600 -0.157 0.000 1.013 21 K CA 0.041 56.121 56.287 -0.344 0.000 0.943 21 K CB 0.944 32.888 32.500 -0.926 0.000 0.998 21 K HN 0.108 nan 8.250 nan 0.000 0.468 22 T N 2.609 117.174 114.554 0.018 0.000 2.824 22 T HA 0.361 4.710 4.350 -0.001 0.000 0.280 22 T C 0.376 175.267 174.700 0.318 0.000 0.995 22 T CA -0.665 61.516 62.100 0.135 0.000 1.009 22 T CB 0.634 69.549 68.868 0.079 0.000 0.955 22 T HN 0.331 nan 8.240 nan 0.000 0.452 23 I N 2.736 123.474 120.570 0.280 0.000 2.471 23 I HA 0.148 4.317 4.170 -0.001 0.000 0.286 23 I C 1.488 177.673 176.117 0.113 0.000 1.079 23 I CA 0.108 61.542 61.300 0.223 0.000 1.398 23 I CB 0.991 39.079 38.000 0.146 0.000 1.403 23 I HN 0.824 nan 8.210 nan 0.000 0.530 24 E N 3.532 123.778 120.200 0.076 0.000 2.330 24 E HA 0.034 4.383 4.350 -0.001 0.000 0.200 24 E C -0.274 176.330 176.600 0.006 0.000 0.922 24 E CA 0.243 56.669 56.400 0.043 0.000 0.935 24 E CB 0.715 30.446 29.700 0.052 0.000 0.917 24 E HN 0.684 nan 8.360 nan 0.000 0.491 25 D N -1.026 119.360 120.400 -0.023 0.000 2.654 25 D HA 0.288 4.927 4.640 -0.001 0.000 0.231 25 D C -1.844 174.396 176.300 -0.099 0.000 1.239 25 D CA -0.548 53.422 54.000 -0.051 0.000 0.790 25 D CB 2.440 43.214 40.800 -0.044 0.000 1.480 25 D HN -0.106 nan 8.370 nan 0.000 0.442 26 V N 2.911 122.746 119.914 -0.132 0.000 2.482 26 V HA 0.549 4.668 4.120 -0.001 0.000 0.295 26 V C -0.347 175.590 176.094 -0.262 0.000 1.026 26 V CA -0.677 61.475 62.300 -0.246 0.000 0.856 26 V CB 1.694 33.397 31.823 -0.201 0.000 1.001 26 V HN 0.413 nan 8.190 nan 0.000 0.424 27 R N 5.081 125.357 120.500 -0.372 0.000 2.445 27 R HA 0.747 5.086 4.340 -0.001 0.000 0.308 27 R C -1.206 174.621 176.300 -0.788 0.000 0.961 27 R CA -0.601 55.210 56.100 -0.482 0.000 0.862 27 R CB 2.326 32.403 30.300 -0.371 0.000 1.144 27 R HN 0.588 nan 8.270 nan 0.000 0.447 28 I N 3.280 123.404 120.570 -0.743 0.000 2.389 28 I HA 0.240 4.410 4.170 -0.001 0.000 0.288 28 I C -0.184 175.568 176.117 -0.608 0.000 0.999 28 I CA -0.441 60.480 61.300 -0.631 0.000 1.129 28 I CB 1.273 39.074 38.000 -0.332 0.000 1.288 28 I HN 0.604 nan 8.210 nan 0.000 0.444 29 F N 4.218 124.224 119.950 0.094 0.000 2.678 29 F HA 0.187 4.714 4.527 -0.001 0.000 0.305 29 F C 0.459 176.434 175.800 0.292 0.000 1.090 29 F CA -0.420 57.677 58.000 0.162 0.000 1.272 29 F CB 0.301 39.408 39.000 0.178 0.000 1.060 29 F HN 0.459 nan 8.300 nan 0.000 0.576 30 W N 2.696 124.039 121.300 0.073 0.000 2.362 30 W HA 0.244 4.903 4.660 -0.001 0.000 0.286 30 W C -2.529 173.933 176.519 -0.095 0.000 1.036 30 W CA -1.621 55.703 57.345 -0.033 0.000 1.236 30 W CB 1.481 30.830 29.460 -0.186 0.000 1.142 30 W HN -0.133 nan 8.180 nan 0.000 0.317 31 P HA -0.242 nan 4.420 nan 0.000 0.217 31 P C 1.138 178.180 177.300 -0.431 0.000 1.151 31 P CA 2.175 65.030 63.100 -0.409 0.000 0.849 31 P CB 0.215 31.687 31.700 -0.380 0.000 0.787 32 N N -0.720 117.612 118.700 -0.613 0.000 2.258 32 N HA -0.149 4.590 4.740 -0.001 0.000 0.187 32 N C 1.562 176.980 175.510 -0.154 0.000 1.012 32 N CA 0.649 53.485 53.050 -0.357 0.000 0.870 32 N CB -0.489 37.809 38.487 -0.315 0.000 0.977 32 N HN 0.191 nan 8.380 nan 0.000 0.434 33 I N 1.072 121.591 120.570 -0.085 0.000 2.361 33 I HA -0.135 4.034 4.170 -0.001 0.000 0.251 33 I C 0.327 176.325 176.117 -0.198 0.000 1.133 33 I CA 0.452 61.735 61.300 -0.029 0.000 1.413 33 I CB -0.063 37.972 38.000 0.058 0.000 1.073 33 I HN 0.088 nan 8.210 nan 0.000 0.424 34 I N 2.232 122.594 120.570 -0.346 0.000 2.421 34 I HA 0.020 4.189 4.170 -0.001 0.000 0.291 34 I C 1.204 177.096 176.117 -0.375 0.000 1.089 34 I CA 0.617 61.599 61.300 -0.529 0.000 1.354 34 I CB 0.542 38.121 38.000 -0.702 0.000 1.413 34 I HN 0.230 nan 8.210 nan 0.000 0.513 35 R N 3.722 123.981 120.500 -0.402 0.000 2.225 35 R HA 0.170 4.509 4.340 -0.001 0.000 0.194 35 R C 0.389 176.535 176.300 -0.257 0.000 0.957 35 R CA 0.463 56.333 56.100 -0.383 0.000 1.042 35 R CB 0.226 30.150 30.300 -0.626 0.000 1.004 35 R HN 0.609 nan 8.270 nan 0.000 0.509 36 H N 0.578 119.431 119.070 -0.363 0.000 3.099 36 H HA 0.245 4.800 4.556 -0.001 0.000 0.342 36 H C -2.812 172.482 175.328 -0.057 0.000 1.054 36 H CA -1.690 54.252 56.048 -0.177 0.000 1.328 36 H CB 2.953 32.625 29.762 -0.149 0.000 1.876 36 H HN -0.174 nan 8.280 nan 0.000 0.495 37 P HA 0.075 nan 4.420 nan 0.000 0.272 37 P C 1.006 178.146 177.300 -0.265 0.000 1.223 37 P CA 0.112 62.854 63.100 -0.597 0.000 0.784 37 P CB 0.927 32.408 31.700 -0.366 0.000 0.923 38 R N 1.723 122.091 120.500 -0.219 0.000 2.091 38 R HA -0.164 4.175 4.340 -0.001 0.000 0.238 38 R C 1.004 177.218 176.300 -0.144 0.000 1.136 38 R CA 1.992 58.005 56.100 -0.146 0.000 0.959 38 R CB -1.729 nan 30.300 nan 0.000 0.856 38 R HN 0.618 nan 8.270 nan 0.000 0.437 39 D N 0.091 120.421 120.400 -0.118 0.000 2.358 39 D HA 0.042 4.682 4.640 -0.001 0.000 0.258 39 D C 1.261 177.514 176.300 -0.079 0.000 1.223 39 D CA 0.638 54.581 54.000 -0.095 0.000 0.886 39 D CB 1.214 41.972 40.800 -0.070 0.000 1.120 39 D HN 0.359 nan 8.370 nan 0.000 0.482 40 S N 2.428 118.062 115.700 -0.110 0.000 2.419 40 S HA -0.207 4.263 4.470 -0.001 0.000 0.233 40 S C 1.843 176.443 174.600 -0.001 0.000 1.016 40 S CA 1.280 59.420 58.200 -0.100 0.000 0.974 40 S CB -0.454 62.638 63.200 -0.179 0.000 0.786 40 S HN 0.560 nan 8.310 nan 0.000 0.492 41 E N 1.675 121.859 120.200 -0.027 0.000 2.106 41 E HA 0.227 4.576 4.350 -0.001 0.000 0.192 41 E C 2.201 178.802 176.600 0.003 0.000 0.984 41 E CA 1.281 57.671 56.400 -0.017 0.000 0.806 41 E CB -1.282 28.399 29.700 -0.032 0.000 0.750 41 E HN 0.862 nan 8.360 nan 0.000 0.458 42 A N -0.355 122.467 122.820 0.004 0.000 1.897 42 A HA 0.160 4.480 4.320 -0.001 0.000 0.215 42 A C 2.183 179.782 177.584 0.024 0.000 1.181 42 A CA 1.405 53.441 52.037 -0.003 0.000 0.620 42 A CB -0.555 18.429 19.000 -0.027 0.000 0.821 42 A HN 0.592 nan 8.150 nan 0.000 0.443 43 F N 1.184 121.072 119.950 -0.104 0.000 2.095 43 F HA -0.155 4.371 4.527 -0.001 0.000 0.298 43 F C 2.469 178.231 175.800 -0.063 0.000 1.104 43 F CA 1.523 59.468 58.000 -0.091 0.000 1.232 43 F CB -0.354 38.578 39.000 -0.112 0.000 0.987 43 F HN 0.253 nan 8.300 nan 0.000 0.475 44 A N 0.493 123.371 122.820 0.096 0.000 1.855 44 A HA -0.038 4.281 4.320 -0.001 0.000 0.215 44 A C 2.417 179.952 177.584 -0.083 0.000 1.191 44 A CA 1.803 53.825 52.037 -0.026 0.000 0.613 44 A CB -1.654 17.347 19.000 0.001 0.000 0.829 44 A HN 0.534 nan 8.150 nan 0.000 0.442 45 A N 0.838 123.627 122.820 -0.052 0.000 1.908 45 A HA -0.216 4.103 4.320 -0.001 0.000 0.218 45 A C 2.225 179.773 177.584 -0.060 0.000 1.181 45 A CA 1.928 53.936 52.037 -0.048 0.000 0.627 45 A CB -0.606 18.375 19.000 -0.032 0.000 0.818 45 A HN 0.727 nan 8.150 nan 0.000 0.445 46 R N -0.930 119.521 120.500 -0.083 0.000 2.189 46 R HA 0.053 4.392 4.340 -0.001 0.000 0.223 46 R C 1.694 177.940 176.300 -0.090 0.000 1.092 46 R CA 1.674 57.726 56.100 -0.079 0.000 0.989 46 R CB -0.410 29.840 30.300 -0.083 0.000 0.876 46 R HN 0.489 nan 8.270 nan 0.000 0.457 47 M N 0.819 120.341 119.600 -0.130 0.000 2.514 47 M HA 0.153 4.632 4.480 -0.001 0.000 0.258 47 M C 0.088 176.367 176.300 -0.036 0.000 1.119 47 M CA 0.046 55.286 55.300 -0.099 0.000 1.111 47 M CB 0.273 32.784 32.600 -0.149 0.000 1.390 47 M HN -0.008 nan 8.290 nan 0.000 0.475 48 I N 1.546 122.096 120.570 -0.034 0.000 2.752 48 I HA -0.034 4.136 4.170 -0.001 0.000 0.289 48 I C 1.490 177.610 176.117 0.006 0.000 1.197 48 I CA 1.093 62.389 61.300 -0.007 0.000 1.432 48 I CB -0.606 37.385 38.000 -0.014 0.000 1.359 48 I HN 0.634 nan 8.210 nan 0.000 0.571 49 G N 5.198 114.013 108.800 0.026 0.000 2.195 49 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.246 49 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.246 49 G C 0.342 175.259 174.900 0.029 0.000 0.984 49 G CA -0.307 44.809 45.100 0.027 0.000 0.633 49 G HN 0.604 nan 8.290 nan 0.000 0.525 50 Q N 0.690 120.507 119.800 0.030 0.000 2.230 50 Q HA 0.571 4.911 4.340 -0.001 0.000 0.248 50 Q C -0.384 175.645 176.000 0.047 0.000 0.915 50 Q CA 0.068 55.887 55.803 0.027 0.000 0.900 50 Q CB 1.265 30.011 28.738 0.012 0.000 1.229 50 Q HN 0.227 nan 8.270 nan 0.000 0.439 51 T N 0.918 115.490 114.554 0.031 0.000 2.859 51 T HA 0.284 4.634 4.350 -0.001 0.000 0.281 51 T C -0.217 174.492 174.700 0.014 0.000 1.005 51 T CA -0.651 61.463 62.100 0.024 0.000 1.025 51 T CB 1.208 70.079 68.868 0.004 0.000 0.977 51 T HN 0.262 nan 8.240 nan 0.000 0.458 52 V N 4.943 124.858 119.914 0.001 0.000 2.446 52 V HA 0.133 4.253 4.120 -0.001 0.000 0.276 52 V C 1.286 177.370 176.094 -0.017 0.000 1.030 52 V CA 0.055 62.357 62.300 0.002 0.000 1.033 52 V CB 0.370 32.182 31.823 -0.018 0.000 0.993 52 V HN 0.741 nan 8.190 nan 0.000 0.477 53 R N 3.184 123.682 120.500 -0.003 0.000 2.307 53 R HA 0.382 4.721 4.340 -0.001 0.000 0.200 53 R C 0.690 176.978 176.300 -0.020 0.000 0.893 53 R CA 0.676 56.768 56.100 -0.013 0.000 1.042 53 R CB 1.027 31.323 30.300 -0.006 0.000 1.059 53 R HN 0.818 nan 8.270 nan 0.000 0.530 54 G N 0.346 109.136 108.800 -0.016 0.000 2.441 54 G HA2 0.434 4.394 3.960 -0.001 0.000 0.294 54 G HA3 0.434 4.394 3.960 -0.001 0.000 0.294 54 G C -2.288 172.573 174.900 -0.064 0.000 1.393 54 G CA -0.575 44.501 45.100 -0.039 0.000 0.796 54 G HN -0.005 nan 8.290 nan 0.000 0.494 55 L N 0.134 121.288 121.223 -0.114 0.000 2.580 55 L HA 0.688 5.027 4.340 -0.001 0.000 0.266 55 L C -0.565 176.193 176.870 -0.187 0.000 0.955 55 L CA -0.474 54.232 54.840 -0.222 0.000 0.886 55 L CB 1.681 43.555 42.059 -0.308 0.000 1.263 55 L HN 0.757 nan 8.230 nan 0.000 0.406 56 E N 3.497 123.590 120.200 -0.179 0.000 2.355 56 E HA 0.654 5.003 4.350 -0.001 0.000 0.261 56 E C -1.261 175.265 176.600 -0.124 0.000 0.943 56 E CA -1.166 55.160 56.400 -0.123 0.000 0.806 56 E CB 2.654 32.308 29.700 -0.076 0.000 1.286 56 E HN 0.475 nan 8.360 nan 0.000 0.424 57 R N 0.903 121.355 120.500 -0.081 0.000 2.686 57 R HA 0.548 4.887 4.340 -0.001 0.000 0.286 57 R C -1.396 174.896 176.300 -0.013 0.000 0.969 57 R CA -0.822 55.248 56.100 -0.050 0.000 0.898 57 R CB 1.567 31.826 30.300 -0.068 0.000 1.183 57 R HN 0.392 nan 8.270 nan 0.000 0.456 58 R N 2.631 123.157 120.500 0.044 0.000 2.518 58 R HA 0.382 4.721 4.340 -0.001 0.000 0.296 58 R C -0.059 176.332 176.300 0.152 0.000 1.080 58 R CA 0.731 56.866 56.100 0.058 0.000 0.922 58 R CB 1.236 31.550 30.300 0.023 0.000 1.184 58 R HN 0.919 nan 8.270 nan 0.000 0.445 59 G N 3.796 112.648 108.800 0.087 0.000 2.591 59 G HA2 -0.391 3.569 3.960 -0.001 0.000 0.298 59 G HA3 -0.391 3.569 3.960 -0.001 0.000 0.298 59 G C 0.064 174.986 174.900 0.037 0.000 1.195 59 G CA 0.508 45.669 45.100 0.102 0.000 0.989 59 G HN 0.584 nan 8.290 nan 0.000 0.551 60 K N 0.154 120.553 120.400 -0.001 0.000 2.387 60 K HA 0.361 4.680 4.320 -0.001 0.000 0.198 60 K C 0.006 176.387 176.600 -0.365 0.000 1.022 60 K CA -0.143 56.001 56.287 -0.238 0.000 1.128 60 K CB 0.224 32.502 32.500 -0.369 0.000 0.853 60 K HN 0.221 nan 8.250 nan 0.000 0.523 61 F N 1.050 120.941 119.950 -0.098 0.000 2.379 61 F HA 0.336 4.862 4.527 -0.001 0.000 0.332 61 F C 0.421 176.196 175.800 -0.041 0.000 1.096 61 F CA -0.968 57.010 58.000 -0.037 0.000 1.105 61 F CB 0.743 39.775 39.000 0.054 0.000 1.189 61 F HN -0.244 nan 8.300 nan 0.000 0.515 62 L N 2.593 123.925 121.223 0.181 0.000 2.322 62 L HA 0.468 4.807 4.340 -0.001 0.000 0.279 62 L C -0.266 176.614 176.870 0.018 0.000 1.036 62 L CA -0.778 54.051 54.840 -0.018 0.000 0.807 62 L CB 1.751 43.730 42.059 -0.133 0.000 1.226 62 L HN 0.546 nan 8.230 nan 0.000 0.433 63 K N 3.690 124.019 120.400 -0.119 0.000 2.572 63 K HA 0.376 4.695 4.320 -0.001 0.000 0.244 63 K C -1.337 175.198 176.600 -0.109 0.000 0.965 63 K CA -0.513 55.762 56.287 -0.020 0.000 0.943 63 K CB 0.663 33.165 32.500 0.003 0.000 1.154 63 K HN 0.263 nan 8.250 nan 0.000 0.447 64 F N 4.659 124.593 119.950 -0.027 0.000 2.472 64 F HA 0.205 4.732 4.527 -0.001 0.000 0.364 64 F C 0.385 176.159 175.800 -0.044 0.000 1.090 64 F CA -0.430 57.528 58.000 -0.070 0.000 1.188 64 F CB 0.598 39.519 39.000 -0.131 0.000 1.105 64 F HN 0.201 nan 8.300 nan 0.000 0.536 65 L N 5.844 127.122 121.223 0.091 0.000 2.257 65 L HA 0.416 4.755 4.340 -0.001 0.000 0.290 65 L C 0.040 176.940 176.870 0.050 0.000 1.044 65 L CA -0.263 54.610 54.840 0.055 0.000 0.810 65 L CB 0.674 42.742 42.059 0.015 0.000 1.193 65 L HN 0.654 nan 8.230 nan 0.000 0.425 66 L N 1.540 122.789 121.223 0.043 0.000 2.836 66 L HA 0.408 4.747 4.340 -0.001 0.000 0.216 66 L C 0.914 177.795 176.870 0.019 0.000 1.861 66 L CA -0.837 54.019 54.840 0.028 0.000 2.145 66 L CB 0.319 42.388 42.059 0.016 0.000 2.671 66 L HN 0.475 nan 8.230 nan 0.000 0.594 67 D N -0.053 120.356 120.400 0.015 0.000 2.106 67 D HA -0.075 4.564 4.640 -0.001 0.000 0.203 67 D C 2.085 178.394 176.300 0.014 0.000 0.977 67 D CA 1.664 55.671 54.000 0.012 0.000 0.844 67 D CB 0.208 41.014 40.800 0.010 0.000 1.002 67 D HN 0.451 nan 8.370 nan 0.000 0.461 68 R N 0.712 121.222 120.500 0.016 0.000 2.191 68 R HA 0.072 4.411 4.340 -0.001 0.000 0.196 68 R C 0.874 177.193 176.300 0.033 0.000 0.991 68 R CA 0.470 56.583 56.100 0.021 0.000 1.075 68 R CB -0.343 29.968 30.300 0.019 0.000 1.040 68 R HN 0.090 nan 8.270 nan 0.000 0.526 69 D N -0.702 119.716 120.400 0.030 0.000 2.385 69 D HA 0.672 5.311 4.640 -0.001 0.000 0.254 69 D C -0.892 175.442 176.300 0.057 0.000 1.053 69 D CA -0.038 53.990 54.000 0.047 0.000 0.992 69 D CB 1.771 42.584 40.800 0.022 0.000 1.145 69 D HN 0.418 nan 8.370 nan 0.000 0.523 70 A N 0.768 123.641 122.820 0.088 0.000 2.359 70 A HA 0.497 4.816 4.320 -0.001 0.000 0.303 70 A C -1.281 176.385 177.584 0.136 0.000 1.066 70 A CA -0.645 51.458 52.037 0.109 0.000 0.730 70 A CB 1.003 20.071 19.000 0.114 0.000 1.211 70 A HN 0.358 nan 8.150 nan 0.000 0.439 71 L N 3.869 125.189 121.223 0.162 0.000 2.265 71 L HA 0.658 4.997 4.340 -0.001 0.000 0.289 71 L C -0.988 176.073 176.870 0.319 0.000 1.033 71 L CA -0.125 54.834 54.840 0.199 0.000 0.814 71 L CB 0.312 42.423 42.059 0.086 0.000 1.203 71 L HN 0.540 nan 8.230 nan 0.000 0.423 72 I N 4.507 125.265 120.570 0.312 0.000 2.304 72 I HA 0.359 4.528 4.170 -0.001 0.000 0.291 72 I C 0.149 176.538 176.117 0.453 0.000 1.018 72 I CA -0.092 61.413 61.300 0.342 0.000 1.260 72 I CB 1.360 39.507 38.000 0.245 0.000 1.390 72 I HN 0.695 nan 8.210 nan 0.000 0.475 73 S N 6.034 122.032 115.700 0.498 0.000 2.519 73 S HA 0.378 4.848 4.470 -0.001 0.000 0.309 73 S C -1.006 173.870 174.600 0.461 0.000 1.100 73 S CA -0.560 57.935 58.200 0.492 0.000 1.059 73 S CB 0.782 64.328 63.200 0.578 0.000 1.008 73 S HN 0.588 nan 8.310 nan 0.000 0.478 74 H N 5.334 124.576 119.070 0.288 0.000 2.539 74 H HA 0.408 4.963 4.556 -0.001 0.000 0.332 74 H C 0.049 175.461 175.328 0.141 0.000 1.031 74 H CA -0.570 55.510 56.048 0.053 0.000 1.206 74 H CB 1.455 31.141 29.762 -0.128 0.000 1.446 74 H HN 0.578 nan 8.280 nan 0.000 0.496 75 L N 4.571 125.901 121.223 0.179 0.000 2.478 75 L HA 0.005 4.344 4.340 -0.001 0.000 0.223 75 L C 1.791 178.851 176.870 0.318 0.000 1.140 75 L CA 0.537 55.555 54.840 0.297 0.000 0.842 75 L CB -0.555 41.624 42.059 0.199 0.000 0.953 75 L HN 0.631 nan 8.230 nan 0.000 0.452 76 R N -1.354 119.429 120.500 0.472 0.000 3.869 76 R HA -0.296 4.043 4.340 -0.001 0.000 0.424 76 R C 1.515 177.958 176.300 0.239 0.000 0.241 76 R CA 2.136 58.476 56.100 0.400 0.000 1.351 76 R CB -1.799 28.718 30.300 0.362 0.000 0.979 76 R HN 0.121 nan 8.270 nan 0.000 0.572 77 M N 0.848 120.586 119.600 0.230 0.000 2.325 77 M HA 0.072 4.551 4.480 -0.001 0.000 0.265 77 M C 1.028 177.355 176.300 0.045 0.000 1.094 77 M CA 1.691 57.072 55.300 0.136 0.000 1.161 77 M CB -0.354 32.341 32.600 0.159 0.000 1.358 77 M HN 0.441 nan 8.290 nan 0.000 0.446 78 E N -0.479 119.724 120.200 0.006 0.000 2.846 78 E HA 0.252 4.601 4.350 -0.001 0.000 0.211 78 E C 0.424 176.971 176.600 -0.088 0.000 0.975 78 E CA -0.345 56.019 56.400 -0.060 0.000 1.211 78 E CB 0.884 30.504 29.700 -0.133 0.000 1.052 78 E HN 0.308 nan 8.360 nan 0.000 0.487 79 G N 1.147 109.935 108.800 -0.020 0.000 2.491 79 G HA2 0.474 4.433 3.960 -0.001 0.000 0.242 79 G HA3 0.474 4.433 3.960 -0.001 0.000 0.242 79 G C -0.059 174.748 174.900 -0.155 0.000 1.266 79 G CA 0.179 45.200 45.100 -0.133 0.000 0.844 79 G HN 0.232 nan 8.290 nan 0.000 0.571 80 R N 0.475 120.741 120.500 -0.389 0.000 2.707 80 R HA 0.705 5.045 4.340 -0.001 0.000 0.272 80 R C -1.681 174.481 176.300 -0.230 0.000 1.011 80 R CA -0.906 55.094 56.100 -0.167 0.000 0.893 80 R CB 0.947 31.181 30.300 -0.110 0.000 1.233 80 R HN 0.716 nan 8.270 nan 0.000 0.464 81 Y N 0.012 120.378 120.300 0.110 0.000 2.468 81 Y HA 0.832 5.382 4.550 -0.001 0.000 0.342 81 Y C 0.526 176.504 175.900 0.130 0.000 1.021 81 Y CA -0.255 57.955 58.100 0.184 0.000 1.079 81 Y CB 2.854 41.487 38.460 0.288 0.000 1.226 81 Y HN 1.098 nan 8.280 nan 0.000 0.460 82 A N 1.431 124.444 122.820 0.321 0.000 2.574 82 A HA 0.773 5.092 4.320 -0.001 0.000 0.297 82 A C -2.049 175.673 177.584 0.230 0.000 1.062 82 A CA -0.672 51.493 52.037 0.213 0.000 0.686 82 A CB 1.141 20.216 19.000 0.126 0.000 1.285 82 A HN 0.431 nan 8.150 nan 0.000 0.403 83 V N 0.782 120.811 119.914 0.190 0.000 2.459 83 V HA 0.880 4.999 4.120 -0.001 0.000 0.295 83 V C 0.441 176.624 176.094 0.148 0.000 1.029 83 V CA 0.461 62.881 62.300 0.200 0.000 0.874 83 V CB 1.061 32.999 31.823 0.192 0.000 0.985 83 V HN 1.832 nan 8.190 nan 0.000 0.438 84 A N 2.946 125.855 122.820 0.148 0.000 2.557 84 A HA 0.782 5.101 4.320 -0.001 0.000 0.292 84 A C -0.430 177.219 177.584 0.107 0.000 1.139 84 A CA -0.403 51.698 52.037 0.107 0.000 0.665 84 A CB 1.409 20.458 19.000 0.083 0.000 1.285 84 A HN 0.766 nan 8.150 nan 0.000 0.433 85 S N -0.221 115.527 115.700 0.080 0.000 2.549 85 S HA 0.423 4.892 4.470 -0.001 0.000 0.279 85 S C 1.212 175.851 174.600 0.064 0.000 1.321 85 S CA 0.251 58.495 58.200 0.073 0.000 1.054 85 S CB 0.825 64.057 63.200 0.053 0.000 0.899 85 S HN 1.939 nan 8.310 nan 0.000 0.497 86 A N 4.908 127.768 122.820 0.067 0.000 2.209 86 A HA 0.169 4.488 4.320 -0.001 0.000 0.212 86 A C 1.633 179.239 177.584 0.038 0.000 1.158 86 A CA 0.586 52.654 52.037 0.053 0.000 0.742 86 A CB -0.446 18.586 19.000 0.053 0.000 0.790 86 A HN 0.869 nan 8.150 nan 0.000 0.472 87 L N -0.599 120.645 121.223 0.035 0.000 2.446 87 L HA 0.073 4.413 4.340 -0.001 0.000 0.219 87 L C 0.505 177.385 176.870 0.016 0.000 1.116 87 L CA 0.117 54.972 54.840 0.024 0.000 0.844 87 L CB -0.129 41.944 42.059 0.025 0.000 0.970 87 L HN 0.388 nan 8.230 nan 0.000 0.457 88 E N 0.463 120.674 120.200 0.018 0.000 2.283 88 E HA 0.300 4.649 4.350 -0.001 0.000 0.267 88 E C -2.191 174.408 176.600 -0.002 0.000 1.045 88 E CA -2.096 54.309 56.400 0.009 0.000 0.884 88 E CB 0.192 29.900 29.700 0.014 0.000 1.106 88 E HN -0.078 nan 8.360 nan 0.000 0.408 89 P HA 0.064 nan 4.420 nan 0.000 0.271 89 P C -0.645 176.633 177.300 -0.038 0.000 1.218 89 P CA -0.053 63.028 63.100 -0.033 0.000 0.780 89 P CB 0.476 32.153 31.700 -0.039 0.000 0.901 90 L N 1.594 122.780 121.223 -0.061 0.000 2.436 90 L HA 0.185 4.524 4.340 -0.001 0.000 0.265 90 L C 1.045 177.864 176.870 -0.084 0.000 1.168 90 L CA -0.220 54.579 54.840 -0.068 0.000 0.815 90 L CB 0.112 42.107 42.059 -0.107 0.000 1.109 90 L HN 0.391 nan 8.230 nan 0.000 0.462 91 E N 1.706 121.861 120.200 -0.075 0.000 2.318 91 E HA 0.260 4.609 4.350 -0.001 0.000 0.265 91 E C -2.289 174.234 176.600 -0.127 0.000 1.069 91 E CA -1.812 54.540 56.400 -0.080 0.000 0.893 91 E CB 0.269 29.938 29.700 -0.053 0.000 1.076 91 E HN 0.352 nan 8.360 nan 0.000 0.414 92 P HA -0.049 nan 4.420 nan 0.000 0.267 92 P C -1.126 176.033 177.300 -0.235 0.000 1.200 92 P CA 0.546 63.491 63.100 -0.258 0.000 0.772 92 P CB 0.217 31.780 31.700 -0.228 0.000 0.855 93 H N -1.909 117.011 119.070 -0.251 0.000 2.903 93 H HA -0.128 4.427 4.556 -0.001 0.000 0.285 93 H C -0.415 174.473 175.328 -0.734 0.000 1.231 93 H CA 0.762 56.545 56.048 -0.442 0.000 1.135 93 H CB -2.714 26.859 29.762 -0.315 0.000 1.328 93 H HN 0.299 nan 8.280 nan 0.000 0.388 94 T N -0.412 113.897 114.554 -0.408 0.000 2.729 94 T HA 0.168 4.517 4.350 -0.001 0.000 0.296 94 T C 1.021 175.663 174.700 -0.098 0.000 0.928 94 T CA -0.236 61.713 62.100 -0.250 0.000 1.045 94 T CB 0.542 69.358 68.868 -0.088 0.000 0.902 94 T HN 0.501 nan 8.240 nan 0.000 0.500 95 H N 1.050 120.282 119.070 0.269 0.000 2.639 95 H HA 0.389 4.944 4.556 -0.001 0.000 0.267 95 H C 0.288 175.784 175.328 0.280 0.000 0.958 95 H CA -0.155 56.121 56.048 0.380 0.000 1.221 95 H CB 0.824 30.790 29.762 0.340 0.000 1.446 95 H HN 0.271 nan 8.280 nan 0.000 0.512 96 V N 1.394 121.488 119.914 0.301 0.000 2.808 96 V HA 0.348 4.467 4.120 -0.001 0.000 0.308 96 V C -0.968 175.095 176.094 -0.052 0.000 1.099 96 V CA -0.918 61.368 62.300 -0.024 0.000 0.920 96 V CB 2.826 34.619 31.823 -0.049 0.000 1.014 96 V HN -0.131 nan 8.190 nan 0.000 0.425 97 V N 4.137 123.871 119.914 -0.299 0.000 2.686 97 V HA 0.563 4.682 4.120 -0.001 0.000 0.306 97 V C -1.259 174.559 176.094 -0.459 0.000 1.065 97 V CA -0.496 61.693 62.300 -0.185 0.000 0.894 97 V CB 1.955 33.800 31.823 0.036 0.000 1.004 97 V HN 0.702 nan 8.190 nan 0.000 0.424 98 F N 2.919 122.784 119.950 -0.143 0.000 2.361 98 F HA 0.499 5.025 4.527 -0.001 0.000 0.364 98 F C 0.443 175.899 175.800 -0.574 0.000 1.117 98 F CA -0.544 57.257 58.000 -0.332 0.000 1.071 98 F CB 1.046 39.815 39.000 -0.386 0.000 1.188 98 F HN 0.358 nan 8.300 nan 0.000 0.464 99 C N 4.405 123.524 119.300 -0.302 0.000 2.307 99 C HA 0.584 5.043 4.460 -0.001 0.000 0.340 99 C C 0.064 174.885 174.990 -0.283 0.000 1.275 99 C CA -1.019 57.834 59.018 -0.274 0.000 1.811 99 C CB -0.797 26.886 27.740 -0.096 0.000 2.372 99 C HN 0.536 nan 8.230 nan 0.000 0.531 100 F N 1.015 121.015 119.950 0.083 0.000 2.408 100 F HA 0.399 4.926 4.527 -0.001 0.000 0.325 100 F C 1.958 177.785 175.800 0.045 0.000 1.082 100 F CA -0.804 57.233 58.000 0.061 0.000 1.032 100 F CB 0.590 39.624 39.000 0.057 0.000 1.259 100 F HN 0.671 nan 8.300 nan 0.000 0.503 101 T N -3.338 111.368 114.554 0.252 0.000 3.051 101 T HA -0.141 4.209 4.350 -0.001 0.000 0.269 101 T C 0.836 175.606 174.700 0.116 0.000 1.127 101 T CA 1.170 63.353 62.100 0.139 0.000 1.107 101 T CB -0.549 68.378 68.868 0.098 0.000 0.898 101 T HN 0.599 nan 8.240 nan 0.000 0.517 102 D N 0.564 121.048 120.400 0.140 0.000 2.328 102 D HA 0.244 4.883 4.640 -0.001 0.000 0.221 102 D C 1.599 177.962 176.300 0.105 0.000 1.072 102 D CA 0.382 54.440 54.000 0.097 0.000 0.850 102 D CB -0.626 40.214 40.800 0.067 0.000 0.922 102 D HN 0.545 nan 8.370 nan 0.000 0.516 103 G N -0.620 108.256 108.800 0.127 0.000 2.176 103 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.253 103 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.253 103 G C 0.406 175.383 174.900 0.128 0.000 0.979 103 G CA 0.284 45.447 45.100 0.105 0.000 0.641 103 G HN 0.453 nan 8.290 nan 0.000 0.530 104 S N 0.412 116.231 115.700 0.198 0.000 2.693 104 S HA 0.698 5.167 4.470 -0.001 0.000 0.276 104 S C -0.019 174.759 174.600 0.297 0.000 1.192 104 S CA 0.133 58.480 58.200 0.244 0.000 0.994 104 S CB 1.444 64.811 63.200 0.278 0.000 1.012 104 S HN 0.794 nan 8.310 nan 0.000 0.550 105 E N -0.047 120.305 120.200 0.253 0.000 2.392 105 E HA 0.537 4.886 4.350 -0.001 0.000 0.279 105 E C -1.758 174.956 176.600 0.190 0.000 0.964 105 E CA -0.939 55.508 56.400 0.080 0.000 0.777 105 E CB 1.033 30.744 29.700 0.019 0.000 1.249 105 E HN 0.294 nan 8.360 nan 0.000 0.449 106 L N 1.856 123.156 121.223 0.128 0.000 2.265 106 L HA 0.474 4.813 4.340 -0.001 0.000 0.289 106 L C -0.951 176.138 176.870 0.366 0.000 1.033 106 L CA -0.159 54.878 54.840 0.328 0.000 0.814 106 L CB 0.695 42.968 42.059 0.358 0.000 1.203 106 L HN 0.537 nan 8.230 nan 0.000 0.423 107 R N 4.435 125.136 120.500 0.334 0.000 2.460 107 R HA 0.376 4.716 4.340 -0.001 0.000 0.303 107 R C -1.562 174.899 176.300 0.267 0.000 0.968 107 R CA -0.666 55.593 56.100 0.265 0.000 0.889 107 R CB 1.640 32.029 30.300 0.149 0.000 1.123 107 R HN 0.615 nan 8.270 nan 0.000 0.455 108 Y N 2.695 123.033 120.300 0.064 0.000 2.334 108 Y HA 0.398 4.948 4.550 -0.001 0.000 0.336 108 Y C -0.638 175.200 175.900 -0.103 0.000 0.960 108 Y CA -0.705 57.297 58.100 -0.163 0.000 1.164 108 Y CB 0.988 39.350 38.460 -0.164 0.000 1.155 108 Y HN 0.426 nan 8.280 nan 0.000 0.478 109 R N 3.826 123.878 120.500 -0.747 0.000 2.664 109 R HA 0.425 4.764 4.340 -0.001 0.000 0.286 109 R C -1.601 174.259 176.300 -0.734 0.000 0.967 109 R CA -0.992 54.764 56.100 -0.574 0.000 0.933 109 R CB 1.479 31.584 30.300 -0.324 0.000 1.146 109 R HN 0.624 nan 8.270 nan 0.000 0.468 110 D N 1.895 122.061 120.400 -0.390 0.000 2.362 110 D HA 0.033 4.672 4.640 -0.001 0.000 0.228 110 D C 0.627 176.872 176.300 -0.093 0.000 1.326 110 D CA -0.204 53.672 54.000 -0.207 0.000 0.927 110 D CB 1.289 42.084 40.800 -0.009 0.000 1.501 110 D HN 0.220 nan 8.370 nan 0.000 0.519 111 V N 3.904 123.648 119.914 -0.282 0.000 2.278 111 V HA -0.244 3.876 4.120 -0.001 0.000 0.251 111 V C 2.261 178.140 176.094 -0.358 0.000 1.062 111 V CA 1.793 63.809 62.300 -0.474 0.000 1.038 111 V CB -0.299 31.183 31.823 -0.568 0.000 0.646 111 V HN 0.492 nan 8.190 nan 0.000 0.447 112 R N -0.432 119.820 120.500 -0.413 0.000 2.299 112 R HA 0.097 4.436 4.340 -0.001 0.000 0.197 112 R C 0.660 176.598 176.300 -0.604 0.000 0.971 112 R CA -0.019 55.689 56.100 -0.654 0.000 1.030 112 R CB -0.077 29.574 30.300 -1.082 0.000 0.932 112 R HN 0.484 nan 8.270 nan 0.000 0.477 113 K N -0.541 119.697 120.400 -0.271 0.000 3.071 113 K HA -0.214 4.105 4.320 -0.001 0.000 0.265 113 K C 0.077 176.840 176.600 0.271 0.000 1.060 113 K CA 0.645 56.887 56.287 -0.075 0.000 0.767 113 K CB -1.704 30.577 32.500 -0.364 0.000 1.241 113 K HN 0.329 nan 8.250 nan 0.000 0.486 114 F N -0.036 119.974 119.950 0.099 0.000 2.656 114 F HA 0.045 4.572 4.527 -0.001 0.000 0.291 114 F C 2.020 177.904 175.800 0.140 0.000 1.122 114 F CA -0.372 57.691 58.000 0.104 0.000 1.427 114 F CB 0.424 39.468 39.000 0.074 0.000 1.125 114 F HN 0.266 nan 8.300 nan 0.000 0.583 115 G N 1.115 110.153 108.800 0.396 0.000 2.690 115 G HA2 0.282 4.241 3.960 -0.001 0.000 0.239 115 G HA3 0.282 4.241 3.960 -0.001 0.000 0.239 115 G C -0.214 174.823 174.900 0.228 0.000 1.233 115 G CA 0.109 45.420 45.100 0.350 0.000 0.847 115 G HN 0.154 nan 8.290 nan 0.000 0.588 116 T N -1.880 112.795 114.554 0.202 0.000 2.903 116 T HA 0.723 5.072 4.350 -0.001 0.000 0.299 116 T C -0.424 174.381 174.700 0.174 0.000 1.093 116 T CA -0.941 61.250 62.100 0.152 0.000 1.002 116 T CB 1.901 70.911 68.868 0.236 0.000 1.127 116 T HN 0.433 nan 8.240 nan 0.000 0.488 117 M N 2.121 121.756 119.600 0.059 0.000 2.267 117 M HA 0.417 4.896 4.480 -0.001 0.000 0.289 117 M C -1.631 174.711 176.300 0.070 0.000 1.043 117 M CA -0.547 54.839 55.300 0.144 0.000 0.928 117 M CB 2.207 34.846 32.600 0.065 0.000 1.613 117 M HN 0.793 nan 8.290 nan 0.000 0.450 118 H N 0.851 120.025 119.070 0.174 0.000 2.538 118 H HA 0.683 5.239 4.556 -0.001 0.000 0.353 118 H C -1.129 174.195 175.328 -0.008 0.000 1.109 118 H CA -0.582 55.487 56.048 0.036 0.000 1.192 118 H CB 2.061 31.799 29.762 -0.040 0.000 1.555 118 H HN 0.338 nan 8.280 nan 0.000 0.518 119 V N 4.449 124.363 119.914 -0.000 0.000 2.444 119 V HA 0.392 4.511 4.120 -0.001 0.000 0.294 119 V C -1.100 174.896 176.094 -0.164 0.000 1.022 119 V CA -0.632 61.654 62.300 -0.022 0.000 0.850 119 V CB 0.430 32.250 31.823 -0.004 0.000 0.992 119 V HN 0.664 nan 8.190 nan 0.000 0.426 120 Y N 1.574 121.973 120.300 0.166 0.000 2.609 120 Y HA 0.752 5.302 4.550 -0.001 0.000 0.342 120 Y C 0.469 176.410 175.900 0.068 0.000 1.058 120 Y CA -0.985 57.185 58.100 0.116 0.000 1.055 120 Y CB 1.662 40.150 38.460 0.048 0.000 1.292 120 Y HN 0.687 nan 8.280 nan 0.000 0.476 121 A N 1.345 124.309 122.820 0.239 0.000 2.462 121 A HA 0.197 4.516 4.320 -0.001 0.000 0.243 121 A C 1.135 178.783 177.584 0.106 0.000 1.076 121 A CA -0.266 51.847 52.037 0.127 0.000 0.773 121 A CB 0.229 19.284 19.000 0.091 0.000 1.010 121 A HN 0.965 nan 8.150 nan 0.000 0.493 122 K N 1.291 121.735 120.400 0.072 0.000 2.052 122 K HA -0.272 4.047 4.320 -0.001 0.000 0.215 122 K C 2.145 178.760 176.600 0.026 0.000 1.053 122 K CA 2.359 58.676 56.287 0.050 0.000 0.934 122 K CB -0.223 32.296 32.500 0.032 0.000 0.717 122 K HN 0.920 nan 8.250 nan 0.000 0.450 123 E N 0.620 120.829 120.200 0.015 0.000 2.409 123 E HA -0.140 4.209 4.350 -0.001 0.000 0.198 123 E C 1.782 178.363 176.600 -0.031 0.000 1.024 123 E CA 1.637 58.032 56.400 -0.007 0.000 0.861 123 E CB -0.863 28.835 29.700 -0.005 0.000 0.788 123 E HN 0.680 nan 8.360 nan 0.000 0.521 124 E N -0.630 119.550 120.200 -0.034 0.000 2.389 124 E HA 0.578 4.928 4.350 -0.001 0.000 0.199 124 E C 2.355 178.830 176.600 -0.209 0.000 0.978 124 E CA 0.973 57.307 56.400 -0.110 0.000 0.912 124 E CB -0.443 29.196 29.700 -0.101 0.000 0.907 124 E HN 0.754 nan 8.360 nan 0.000 0.494 125 A N 1.999 124.754 122.820 -0.107 0.000 1.884 125 A HA -0.256 4.063 4.320 -0.001 0.000 0.219 125 A C 1.893 179.377 177.584 -0.168 0.000 1.197 125 A CA 1.974 53.952 52.037 -0.098 0.000 0.637 125 A CB -0.493 18.547 19.000 0.065 0.000 0.827 125 A HN 0.406 nan 8.150 nan 0.000 0.450 126 D N -1.029 119.298 120.400 -0.121 0.000 2.350 126 D HA 0.043 4.682 4.640 -0.001 0.000 0.216 126 D C 2.059 178.273 176.300 -0.144 0.000 0.968 126 D CA 1.391 55.318 54.000 -0.122 0.000 0.894 126 D CB -0.168 40.584 40.800 -0.080 0.000 0.909 126 D HN 0.559 nan 8.370 nan 0.000 0.520 127 R N 0.247 120.642 120.500 -0.176 0.000 2.334 127 R HA 0.163 4.502 4.340 -0.001 0.000 0.212 127 R C 1.182 177.348 176.300 -0.225 0.000 0.897 127 R CA 0.150 56.149 56.100 -0.168 0.000 1.056 127 R CB -0.086 30.131 30.300 -0.138 0.000 1.046 127 R HN -0.040 nan 8.270 nan 0.000 0.513 128 R N 0.549 120.841 120.500 -0.347 0.000 2.856 128 R HA 0.467 4.806 4.340 -0.001 0.000 0.258 128 R C -2.617 173.487 176.300 -0.326 0.000 1.066 128 R CA -2.568 53.276 56.100 -0.427 0.000 1.045 128 R CB 1.695 31.450 30.300 -0.908 0.000 1.178 128 R HN 0.135 nan 8.270 nan 0.000 0.499 129 P HA 0.153 nan 4.420 nan 0.000 0.274 129 P C -2.054 175.107 177.300 -0.232 0.000 1.237 129 P CA -1.194 61.803 63.100 -0.171 0.000 0.793 129 P CB 0.674 32.330 31.700 -0.073 0.000 0.977 130 P HA 0.115 nan 4.420 nan 0.000 0.249 130 P C 1.339 178.411 177.300 -0.381 0.000 1.229 130 P CA 0.533 63.456 63.100 -0.295 0.000 0.788 130 P CB 0.261 31.841 31.700 -0.201 0.000 1.072 131 L N -0.647 120.318 121.223 -0.431 0.000 2.240 131 L HA 0.008 4.347 4.340 -0.001 0.000 0.211 131 L C 2.708 179.453 176.870 -0.208 0.000 1.106 131 L CA 0.885 55.494 54.840 -0.385 0.000 0.793 131 L CB -1.178 40.680 42.059 -0.335 0.000 0.927 131 L HN -0.076 nan 8.230 nan 0.000 0.446 132 A N 1.328 124.039 122.820 -0.182 0.000 1.893 132 A HA -0.309 4.010 4.320 -0.001 0.000 0.222 132 A C 1.965 179.501 177.584 -0.080 0.000 1.309 132 A CA 2.668 54.629 52.037 -0.127 0.000 0.681 132 A CB -0.852 18.074 19.000 -0.124 0.000 0.842 132 A HN 0.511 nan 8.150 nan 0.000 0.468 133 E N -0.582 119.583 120.200 -0.058 0.000 2.349 133 E HA 0.552 4.901 4.350 -0.001 0.000 0.201 133 E C 0.013 176.613 176.600 -0.001 0.000 1.087 133 E CA -0.294 56.092 56.400 -0.023 0.000 1.128 133 E CB -1.068 28.626 29.700 -0.010 0.000 1.188 133 E HN 0.539 nan 8.360 nan 0.000 0.445 134 L N 1.060 122.278 121.223 -0.008 0.000 2.417 134 L HA 0.555 4.894 4.340 -0.001 0.000 0.268 134 L C 1.399 178.286 176.870 0.028 0.000 1.158 134 L CA -0.337 54.519 54.840 0.026 0.000 0.819 134 L CB 0.882 42.956 42.059 0.024 0.000 1.112 134 L HN 0.472 nan 8.230 nan 0.000 0.458 135 G N 2.362 111.188 108.800 0.043 0.000 2.653 135 G HA2 0.326 4.285 3.960 -0.001 0.000 0.265 135 G HA3 0.326 4.285 3.960 -0.001 0.000 0.265 135 G C -2.426 172.496 174.900 0.036 0.000 1.237 135 G CA -0.790 44.336 45.100 0.042 0.000 0.946 135 G HN 0.421 nan 8.290 nan 0.000 0.522 136 P HA 0.158 nan 4.420 nan 0.000 0.272 136 P C -0.508 176.801 177.300 0.015 0.000 1.240 136 P CA -0.315 62.822 63.100 0.062 0.000 0.791 136 P CB 0.949 32.732 31.700 0.139 0.000 0.978 137 E N 2.349 122.566 120.200 0.029 0.000 2.324 137 E HA 0.064 4.414 4.350 -0.001 0.000 0.271 137 E C -1.304 175.304 176.600 0.014 0.000 1.028 137 E CA -1.655 54.745 56.400 -0.000 0.000 0.890 137 E CB 0.349 30.054 29.700 0.008 0.000 1.004 137 E HN 0.365 nan 8.360 nan 0.000 0.431 138 P HA -0.128 nan 4.420 nan 0.000 0.219 138 P C 0.904 178.302 177.300 0.164 0.000 1.146 138 P CA 1.016 64.094 63.100 -0.037 0.000 0.808 138 P CB 0.340 32.044 31.700 0.006 0.000 0.779 139 L N -0.223 121.041 121.223 0.068 0.000 2.653 139 L HA 0.142 4.481 4.340 -0.001 0.000 0.232 139 L C 1.037 177.956 176.870 0.081 0.000 1.169 139 L CA -0.168 54.710 54.840 0.062 0.000 0.951 139 L CB -0.393 41.662 42.059 -0.007 0.000 1.181 139 L HN 0.038 nan 8.230 nan 0.000 0.460 140 S N -2.927 112.849 115.700 0.127 0.000 2.566 140 S HA 0.511 4.980 4.470 -0.001 0.000 0.298 140 S C -2.136 172.552 174.600 0.148 0.000 1.083 140 S CA -1.347 56.918 58.200 0.109 0.000 0.978 140 S CB 1.999 65.247 63.200 0.080 0.000 1.073 140 S HN -0.213 nan 8.310 nan 0.000 0.491 141 P HA -0.038 nan 4.420 nan 0.000 0.220 141 P C 1.411 178.764 177.300 0.088 0.000 1.144 141 P CA 1.598 64.747 63.100 0.082 0.000 0.800 141 P CB -0.150 31.578 31.700 0.047 0.000 0.772 142 A N -1.373 121.513 122.820 0.111 0.000 2.019 142 A HA -0.126 4.193 4.320 -0.001 0.000 0.219 142 A C 0.987 178.685 177.584 0.190 0.000 1.164 142 A CA 0.610 52.716 52.037 0.116 0.000 0.644 142 A CB -1.282 17.782 19.000 0.106 0.000 0.805 142 A HN 0.267 nan 8.150 nan 0.000 0.449 143 F N 1.437 121.433 119.950 0.077 0.000 2.391 143 F HA 0.482 5.008 4.527 -0.000 0.000 0.359 143 F C 0.354 176.241 175.800 0.145 0.000 1.122 143 F CA -0.050 58.023 58.000 0.121 0.000 1.120 143 F CB 0.886 39.988 39.000 0.170 0.000 1.142 143 F HN 0.178 nan 8.300 nan 0.000 0.483 144 S N 4.775 120.156 115.700 -0.531 0.000 2.685 144 S HA 0.541 5.010 4.470 -0.001 0.000 0.282 144 S C -2.551 171.471 174.600 -0.963 0.000 1.159 144 S CA -1.376 56.323 58.200 -0.834 0.000 0.833 144 S CB 1.914 64.873 63.200 -0.402 0.000 1.151 144 S HN 0.313 nan 8.310 nan 0.000 0.485 145 P HA -0.030 nan 4.420 nan 0.000 0.215 145 P C 1.650 178.770 177.300 -0.300 0.000 1.153 145 P CA 2.221 65.012 63.100 -0.515 0.000 0.853 145 P CB -0.261 31.221 31.700 -0.363 0.000 0.788 146 A N -0.237 122.427 122.820 -0.259 0.000 1.892 146 A HA -0.208 4.111 4.320 -0.001 0.000 0.218 146 A C 2.537 180.052 177.584 -0.114 0.000 1.188 146 A CA 2.758 54.704 52.037 -0.151 0.000 0.631 146 A CB -2.004 16.921 19.000 -0.126 0.000 0.822 146 A HN 0.156 nan 8.150 nan 0.000 0.447 147 V N -0.675 119.161 119.914 -0.129 0.000 2.343 147 V HA -0.115 4.004 4.120 -0.001 0.000 0.247 147 V C 2.563 178.657 176.094 0.000 0.000 1.051 147 V CA 2.672 64.951 62.300 -0.036 0.000 1.036 147 V CB -0.698 31.141 31.823 0.026 0.000 0.654 147 V HN 0.425 nan 8.190 nan 0.000 0.451 148 L N 0.382 121.573 121.223 -0.054 0.000 2.017 148 L HA 0.011 4.350 4.340 -0.001 0.000 0.208 148 L C 2.767 179.636 176.870 -0.002 0.000 1.073 148 L CA 2.370 57.222 54.840 0.021 0.000 0.745 148 L CB -0.837 41.210 42.059 -0.020 0.000 0.894 148 L HN 0.388 nan 8.230 nan 0.000 0.432 149 A N -0.517 122.276 122.820 -0.045 0.000 1.883 149 A HA -0.221 4.098 4.320 -0.001 0.000 0.217 149 A C 2.360 179.933 177.584 -0.018 0.000 1.186 149 A CA 2.363 54.380 52.037 -0.034 0.000 0.624 149 A CB -1.279 17.689 19.000 -0.053 0.000 0.822 149 A HN 0.528 nan 8.150 nan 0.000 0.444 150 E N -0.089 120.100 120.200 -0.018 0.000 2.097 150 E HA -0.268 4.081 4.350 -0.001 0.000 0.196 150 E C 2.122 178.725 176.600 0.006 0.000 1.000 150 E CA 1.766 58.162 56.400 -0.007 0.000 0.804 150 E CB -0.603 29.094 29.700 -0.005 0.000 0.740 150 E HN 0.539 nan 8.360 nan 0.000 0.454 151 R N -0.530 119.981 120.500 0.018 0.000 2.100 151 R HA 0.272 4.611 4.340 -0.001 0.000 0.220 151 R C 2.687 178.999 176.300 0.019 0.000 1.091 151 R CA 1.175 57.290 56.100 0.025 0.000 0.986 151 R CB -0.840 29.486 30.300 0.044 0.000 0.888 151 R HN 0.494 nan 8.270 nan 0.000 0.444 152 A N 1.654 124.484 122.820 0.016 0.000 1.835 152 A HA -0.057 4.262 4.320 -0.001 0.000 0.215 152 A C 1.857 179.443 177.584 0.005 0.000 1.199 152 A CA 1.812 53.855 52.037 0.011 0.000 0.615 152 A CB -1.013 17.991 19.000 0.007 0.000 0.838 152 A HN 0.210 nan 8.150 nan 0.000 0.444 153 V N -1.361 118.553 119.914 -0.000 0.000 2.085 153 V HA 0.527 4.646 4.120 -0.001 0.000 0.282 153 V C 0.960 177.054 176.094 -0.000 0.000 1.787 153 V CA 1.741 64.039 62.300 -0.003 0.000 1.715 153 V CB -1.728 30.091 31.823 -0.008 0.000 1.501 153 V HN 0.839 nan 8.190 nan 0.000 0.506 154 K N 0.466 120.868 120.400 0.003 0.000 2.524 154 K HA 0.481 4.801 4.320 -0.001 0.000 0.181 154 K C 0.260 176.864 176.600 0.006 0.000 1.665 154 K CA 0.697 56.987 56.287 0.004 0.000 1.037 154 K CB -0.232 32.272 32.500 0.006 0.000 1.476 154 K HN 0.877 nan 8.250 nan 0.000 0.583 155 T N -0.325 114.233 114.554 0.006 0.000 2.865 155 T HA 0.445 4.794 4.350 -0.001 0.000 0.294 155 T C 0.356 175.059 174.700 0.005 0.000 1.119 155 T CA 0.699 62.803 62.100 0.007 0.000 1.007 155 T CB 2.001 70.876 68.868 0.011 0.000 1.225 155 T HN 0.405 nan 8.240 nan 0.000 0.515 156 K N 1.029 121.432 120.400 0.005 0.000 2.380 156 K HA 0.318 4.637 4.320 -0.001 0.000 0.198 156 K C 0.882 177.484 176.600 0.003 0.000 1.070 156 K CA -0.249 56.040 56.287 0.003 0.000 1.040 156 K CB -0.563 31.938 32.500 0.002 0.000 0.903 156 K HN 0.842 nan 8.250 nan 0.000 0.549 157 R N 1.463 121.967 120.500 0.006 0.000 2.774 157 R HA 0.284 4.623 4.340 -0.001 0.000 0.269 157 R C 0.379 176.682 176.300 0.005 0.000 1.068 157 R CA 0.198 56.302 56.100 0.007 0.000 1.180 157 R CB -0.062 30.245 30.300 0.011 0.000 1.077 157 R HN 0.285 nan 8.270 nan 0.000 0.513 158 S N 0.025 115.728 115.700 0.004 0.000 2.576 158 S HA -0.068 4.401 4.470 -0.001 0.000 0.272 158 S C 1.101 175.705 174.600 0.007 0.000 1.352 158 S CA -0.382 57.819 58.200 0.001 0.000 1.021 158 S CB 1.396 64.594 63.200 -0.003 0.000 0.887 158 S HN 0.574 nan 8.310 nan 0.000 0.542 159 V N 1.864 121.781 119.914 0.004 0.000 2.667 159 V HA -0.084 4.035 4.120 -0.001 0.000 0.252 159 V C 2.465 178.570 176.094 0.018 0.000 1.065 159 V CA 2.245 64.551 62.300 0.010 0.000 1.083 159 V CB -0.916 30.912 31.823 0.007 0.000 0.692 159 V HN 1.046 nan 8.190 nan 0.000 0.468 160 K N 0.008 120.422 120.400 0.023 0.000 2.103 160 K HA -0.019 4.300 4.320 -0.001 0.000 0.204 160 K C 2.096 178.722 176.600 0.043 0.000 1.052 160 K CA 1.371 57.684 56.287 0.042 0.000 0.945 160 K CB -0.364 32.167 32.500 0.052 0.000 0.722 160 K HN 0.504 nan 8.250 nan 0.000 0.443 161 A N 1.256 124.096 122.820 0.034 0.000 1.930 161 A HA -0.123 4.196 4.320 -0.001 0.000 0.217 161 A C 2.044 179.649 177.584 0.035 0.000 1.175 161 A CA 1.241 53.300 52.037 0.036 0.000 0.627 161 A CB -0.581 18.435 19.000 0.027 0.000 0.815 161 A HN 0.398 nan 8.150 nan 0.000 0.443 162 L N -0.925 120.314 121.223 0.028 0.000 2.046 162 L HA -0.114 4.225 4.340 -0.001 0.000 0.208 162 L C 2.061 178.946 176.870 0.024 0.000 1.077 162 L CA 1.640 56.496 54.840 0.027 0.000 0.747 162 L CB -0.368 41.705 42.059 0.023 0.000 0.896 162 L HN 0.258 nan 8.230 nan 0.000 0.432 163 L N -0.907 120.323 121.223 0.012 0.000 2.217 163 L HA -0.088 4.251 4.340 -0.001 0.000 0.211 163 L C 2.143 179.034 176.870 0.036 0.000 1.107 163 L CA 1.390 56.216 54.840 -0.023 0.000 0.783 163 L CB -0.669 41.352 42.059 -0.063 0.000 0.919 163 L HN 0.248 nan 8.230 nan 0.000 0.442 164 L N -1.172 120.091 121.223 0.067 0.000 2.554 164 L HA -0.003 4.336 4.340 -0.001 0.000 0.226 164 L C 0.522 177.444 176.870 0.087 0.000 1.137 164 L CA 0.028 54.926 54.840 0.097 0.000 0.863 164 L CB -0.192 41.921 42.059 0.090 0.000 0.985 164 L HN 0.130 nan 8.230 nan 0.000 0.451 165 D N 0.685 121.125 120.400 0.067 0.000 2.374 165 D HA -0.019 4.620 4.640 -0.001 0.000 0.240 165 D C 1.007 177.350 176.300 0.072 0.000 1.229 165 D CA -0.026 54.012 54.000 0.064 0.000 0.895 165 D CB 1.057 41.887 40.800 0.050 0.000 1.046 165 D HN 0.072 nan 8.370 nan 0.000 0.498 166 Q N 1.733 121.587 119.800 0.090 0.000 2.368 166 Q HA -0.121 4.218 4.340 -0.001 0.000 0.210 166 Q C 1.802 177.851 176.000 0.081 0.000 0.982 166 Q CA 1.137 57.002 55.803 0.103 0.000 0.884 166 Q CB -0.515 28.311 28.738 0.147 0.000 0.933 166 Q HN 0.652 nan 8.270 nan 0.000 0.460 167 T N -3.360 111.234 114.554 0.067 0.000 3.023 167 T HA 0.035 4.384 4.350 -0.001 0.000 0.266 167 T C 1.917 176.649 174.700 0.052 0.000 1.093 167 T CA 0.668 62.800 62.100 0.053 0.000 1.129 167 T CB -0.148 68.746 68.868 0.043 0.000 0.899 167 T HN 0.015 nan 8.240 nan 0.000 0.491 168 V N 0.496 120.442 119.914 0.054 0.000 2.331 168 V HA 0.286 4.405 4.120 -0.001 0.000 0.242 168 V C 1.124 177.255 176.094 0.062 0.000 1.034 168 V CA 0.778 63.118 62.300 0.066 0.000 1.027 168 V CB 0.141 32.001 31.823 0.062 0.000 0.667 168 V HN 0.496 nan 8.190 nan 0.000 0.457 169 V N -0.931 118.985 119.914 0.002 0.000 2.969 169 V HA 0.814 4.933 4.120 -0.001 0.000 0.304 169 V C -1.260 174.827 176.094 -0.012 0.000 1.192 169 V CA -0.294 61.938 62.300 -0.114 0.000 0.962 169 V CB 1.807 33.365 31.823 -0.441 0.000 1.045 169 V HN 0.330 nan 8.190 nan 0.000 0.428 170 A N 3.875 126.693 122.820 -0.004 0.000 2.290 170 A HA 0.832 5.152 4.320 -0.001 0.000 0.310 170 A C 1.076 178.686 177.584 0.043 0.000 1.202 170 A CA 0.419 52.490 52.037 0.058 0.000 0.837 170 A CB 0.973 20.012 19.000 0.065 0.000 1.139 170 A HN 2.547 nan 8.150 nan 0.000 0.509 171 G N 0.909 109.739 108.800 0.050 0.000 2.380 171 G HA2 -0.135 3.824 3.960 -0.001 0.000 0.197 171 G HA3 -0.135 3.824 3.960 -0.001 0.000 0.197 171 G C -0.105 174.693 174.900 -0.169 0.000 1.001 171 G CA -0.321 44.722 45.100 -0.095 0.000 0.668 171 G HN 0.569 nan 8.290 nan 0.000 0.483 172 F N 2.000 121.935 119.950 -0.025 0.000 2.396 172 F HA 0.641 5.167 4.527 -0.001 0.000 0.343 172 F C 1.149 176.987 175.800 0.063 0.000 1.104 172 F CA 0.586 58.607 58.000 0.034 0.000 1.161 172 F CB 1.699 40.714 39.000 0.025 0.000 1.146 172 F HN 0.268 nan 8.300 nan 0.000 0.522 173 G N 1.615 110.552 108.800 0.228 0.000 3.175 173 G HA2 0.133 4.092 3.960 -0.001 0.000 0.255 173 G HA3 0.133 4.092 3.960 -0.001 0.000 0.255 173 G C 0.372 175.345 174.900 0.121 0.000 1.352 173 G CA -0.619 44.566 45.100 0.141 0.000 1.037 173 G HN 0.468 nan 8.290 nan 0.000 0.556 174 N N -0.854 117.883 118.700 0.062 0.000 2.094 174 N HA -0.103 4.637 4.740 -0.001 0.000 0.191 174 N C 2.223 177.718 175.510 -0.025 0.000 1.023 174 N CA 1.294 54.391 53.050 0.079 0.000 0.857 174 N CB -0.184 38.382 38.487 0.132 0.000 1.013 174 N HN 0.478 nan 8.380 nan 0.000 0.426 175 I N -1.063 119.290 120.570 -0.363 0.000 2.163 175 I HA -0.274 3.896 4.170 -0.001 0.000 0.240 175 I C 1.294 177.171 176.117 -0.400 0.000 1.081 175 I CA 1.132 62.014 61.300 -0.697 0.000 1.353 175 I CB -0.371 36.926 38.000 -1.171 0.000 1.054 175 I HN 0.188 nan 8.210 nan 0.000 0.407 176 Y N -0.369 119.946 120.300 0.026 0.000 2.516 176 Y HA -0.060 4.489 4.550 -0.001 0.000 0.291 176 Y C 2.393 178.484 175.900 0.318 0.000 1.131 176 Y CA 0.218 58.409 58.100 0.152 0.000 1.281 176 Y CB -0.289 38.177 38.460 0.009 0.000 1.013 176 Y HN -0.086 nan 8.280 nan 0.000 0.554 177 V N -0.120 120.013 119.914 0.365 0.000 2.346 177 V HA -0.227 3.893 4.120 -0.001 0.000 0.244 177 V C 1.599 177.838 176.094 0.242 0.000 1.037 177 V CA 1.926 64.396 62.300 0.283 0.000 1.029 177 V CB -0.360 31.588 31.823 0.209 0.000 0.663 177 V HN 0.300 nan 8.190 nan 0.000 0.454 178 D N -0.265 120.282 120.400 0.245 0.000 2.117 178 D HA -0.131 4.508 4.640 -0.001 0.000 0.197 178 D C 2.301 178.789 176.300 0.313 0.000 0.987 178 D CA 0.974 55.144 54.000 0.284 0.000 0.829 178 D CB -0.126 40.881 40.800 0.346 0.000 0.961 178 D HN 0.375 nan 8.370 nan 0.000 0.460 179 E N 0.252 120.637 120.200 0.308 0.000 2.106 179 E HA -0.046 4.303 4.350 -0.001 0.000 0.192 179 E C 2.191 179.037 176.600 0.410 0.000 0.984 179 E CA 0.498 57.129 56.400 0.385 0.000 0.806 179 E CB -0.183 29.762 29.700 0.409 0.000 0.750 179 E HN 0.129 nan 8.360 nan 0.000 0.458 180 S N 1.125 117.038 115.700 0.354 0.000 2.368 180 S HA -0.050 4.420 4.470 -0.001 0.000 0.224 180 S C 2.156 176.876 174.600 0.199 0.000 1.029 180 S CA 0.620 58.986 58.200 0.277 0.000 0.988 180 S CB -0.161 63.183 63.200 0.240 0.000 0.838 180 S HN 0.171 nan 8.310 nan 0.000 0.462 181 L N 0.023 121.366 121.223 0.200 0.000 2.141 181 L HA -0.073 4.267 4.340 -0.001 0.000 0.209 181 L C 2.203 179.164 176.870 0.152 0.000 1.094 181 L CA 1.153 56.081 54.840 0.148 0.000 0.763 181 L CB -0.432 41.715 42.059 0.148 0.000 0.908 181 L HN 0.296 nan 8.230 nan 0.000 0.437 182 F N 0.996 121.012 119.950 0.109 0.000 2.084 182 F HA -0.173 4.354 4.527 -0.001 0.000 0.296 182 F C 2.650 178.448 175.800 -0.004 0.000 1.111 182 F CA 1.407 59.452 58.000 0.073 0.000 1.224 182 F CB -0.192 38.870 39.000 0.102 0.000 0.991 182 F HN -0.179 nan 8.300 nan 0.000 0.471 183 R N 0.177 120.669 120.500 -0.013 0.000 2.159 183 R HA -0.087 4.252 4.340 -0.001 0.000 0.237 183 R C 2.185 178.383 176.300 -0.169 0.000 1.131 183 R CA 1.109 57.119 56.100 -0.150 0.000 0.982 183 R CB -0.660 29.701 30.300 0.103 0.000 0.868 183 R HN 0.413 nan 8.270 nan 0.000 0.453 184 A N 0.033 122.801 122.820 -0.086 0.000 2.178 184 A HA 0.229 4.549 4.320 -0.001 0.000 0.211 184 A C 1.263 178.784 177.584 -0.106 0.000 1.157 184 A CA 0.610 52.608 52.037 -0.065 0.000 0.780 184 A CB 0.090 19.087 19.000 -0.005 0.000 0.828 184 A HN 0.386 nan 8.150 nan 0.000 0.476 185 G N -0.422 108.273 108.800 -0.175 0.000 2.289 185 G HA2 -0.193 3.766 3.960 -0.001 0.000 0.280 185 G HA3 -0.193 3.766 3.960 -0.001 0.000 0.280 185 G C -0.219 174.642 174.900 -0.066 0.000 1.089 185 G CA 0.414 45.414 45.100 -0.166 0.000 0.939 185 G HN 0.515 nan 8.290 nan 0.000 0.499 186 I N -0.017 120.540 120.570 -0.023 0.000 2.499 186 I HA 0.369 4.538 4.170 -0.001 0.000 0.288 186 I C 0.741 176.871 176.117 0.021 0.000 1.048 186 I CA -1.130 60.170 61.300 -0.000 0.000 1.062 186 I CB 1.795 39.797 38.000 0.002 0.000 1.238 186 I HN -0.027 nan 8.210 nan 0.000 0.426 187 L N 8.073 129.294 121.223 -0.003 0.000 2.499 187 L HA 0.111 4.451 4.340 -0.001 0.000 0.273 187 L C -0.969 175.865 176.870 -0.060 0.000 1.195 187 L CA -1.030 53.779 54.840 -0.051 0.000 0.882 187 L CB 0.490 42.491 42.059 -0.097 0.000 1.133 187 L HN 0.438 nan 8.230 nan 0.000 0.483 188 P HA -0.148 nan 4.420 nan 0.000 0.216 188 P C 1.167 178.433 177.300 -0.057 0.000 1.150 188 P CA 1.407 64.486 63.100 -0.036 0.000 0.837 188 P CB 0.209 31.904 31.700 -0.008 0.000 0.786 189 G N 0.246 108.977 108.800 -0.115 0.000 2.848 189 G HA2 -0.077 3.882 3.960 -0.001 0.000 0.208 189 G HA3 -0.077 3.882 3.960 -0.001 0.000 0.208 189 G C 0.837 175.703 174.900 -0.056 0.000 1.152 189 G CA -0.363 44.687 45.100 -0.084 0.000 0.789 189 G HN 0.396 nan 8.290 nan 0.000 0.531 190 R N 0.229 120.698 120.500 -0.051 0.000 2.582 190 R HA 0.367 4.706 4.340 -0.001 0.000 0.271 190 R C -2.910 173.379 176.300 -0.019 0.000 1.078 190 R CA -1.720 54.360 56.100 -0.033 0.000 1.127 190 R CB -0.078 30.204 30.300 -0.030 0.000 1.038 190 R HN -0.167 nan 8.270 nan 0.000 0.500 191 P HA -0.076 nan 4.420 nan 0.000 0.262 191 P C 0.030 177.327 177.300 -0.005 0.000 1.182 191 P CA 0.546 63.642 63.100 -0.008 0.000 0.761 191 P CB 0.894 32.589 31.700 -0.007 0.000 0.795 192 A N 4.602 127.421 122.820 -0.001 0.000 2.019 192 A HA -0.123 4.196 4.320 -0.001 0.000 0.219 192 A C 1.958 179.543 177.584 0.000 0.000 1.164 192 A CA 1.868 53.906 52.037 0.002 0.000 0.644 192 A CB -1.176 17.828 19.000 0.007 0.000 0.805 192 A HN 0.541 nan 8.150 nan 0.000 0.449 193 A N 0.003 122.822 122.820 -0.001 0.000 2.208 193 A HA 0.157 4.477 4.320 -0.001 0.000 0.209 193 A C 2.136 179.717 177.584 -0.005 0.000 1.161 193 A CA 1.382 53.417 52.037 -0.002 0.000 0.782 193 A CB -0.546 18.453 19.000 -0.002 0.000 0.816 193 A HN 0.871 nan 8.150 nan 0.000 0.477 194 S N -0.978 114.719 115.700 -0.006 0.000 2.524 194 S HA 0.252 4.721 4.470 -0.001 0.000 0.216 194 S C 0.266 174.862 174.600 -0.008 0.000 0.987 194 S CA -0.311 57.885 58.200 -0.007 0.000 0.909 194 S CB -0.476 62.719 63.200 -0.008 0.000 0.781 194 S HN 0.147 nan 8.310 nan 0.000 0.521 195 L N 3.950 125.169 121.223 -0.007 0.000 2.410 195 L HA 0.333 4.672 4.340 -0.001 0.000 0.273 195 L C 0.995 177.859 176.870 -0.011 0.000 1.152 195 L CA 0.136 54.971 54.840 -0.008 0.000 0.855 195 L CB 0.482 42.537 42.059 -0.006 0.000 1.129 195 L HN 0.375 nan 8.230 nan 0.000 0.463 196 S N 1.478 117.171 115.700 -0.012 0.000 2.641 196 S HA 0.453 4.923 4.470 -0.001 0.000 0.261 196 S C 1.404 175.994 174.600 -0.017 0.000 1.257 196 S CA -0.068 58.124 58.200 -0.014 0.000 0.983 196 S CB 0.426 63.618 63.200 -0.013 0.000 0.990 196 S HN 0.743 nan 8.310 nan 0.000 0.572 197 S N 0.603 116.291 115.700 -0.020 0.000 2.383 197 S HA 0.066 4.535 4.470 -0.001 0.000 0.227 197 S C 2.066 176.651 174.600 -0.025 0.000 1.026 197 S CA 1.565 59.749 58.200 -0.026 0.000 0.981 197 S CB -1.360 61.824 63.200 -0.027 0.000 0.818 197 S HN 1.073 nan 8.310 nan 0.000 0.472 198 K N 1.081 121.469 120.400 -0.020 0.000 2.097 198 K HA 0.004 4.323 4.320 -0.001 0.000 0.205 198 K C 1.867 178.459 176.600 -0.014 0.000 1.050 198 K CA 1.557 57.834 56.287 -0.017 0.000 0.938 198 K CB -0.875 31.616 32.500 -0.015 0.000 0.718 198 K HN 0.744 nan 8.250 nan 0.000 0.442 199 E N -0.076 120.116 120.200 -0.014 0.000 2.047 199 E HA -0.051 4.298 4.350 -0.001 0.000 0.191 199 E C 2.111 178.708 176.600 -0.005 0.000 0.987 199 E CA 1.204 57.598 56.400 -0.011 0.000 0.799 199 E CB -0.258 29.435 29.700 -0.011 0.000 0.752 199 E HN 0.550 nan 8.360 nan 0.000 0.449 200 I N 1.199 121.763 120.570 -0.010 0.000 2.163 200 I HA -0.319 3.850 4.170 -0.001 0.000 0.243 200 I C 2.908 179.024 176.117 -0.001 0.000 1.085 200 I CA 1.805 63.100 61.300 -0.009 0.000 1.347 200 I CB -0.666 37.317 38.000 -0.029 0.000 1.044 200 I HN 0.226 nan 8.210 nan 0.000 0.408 201 E N 1.157 121.349 120.200 -0.014 0.000 2.077 201 E HA -0.299 4.051 4.350 -0.001 0.000 0.193 201 E C 2.132 178.758 176.600 0.043 0.000 0.989 201 E CA 1.671 58.070 56.400 -0.002 0.000 0.800 201 E CB -0.686 29.002 29.700 -0.021 0.000 0.746 201 E HN 0.393 nan 8.360 nan 0.000 0.452 202 R N -0.202 120.311 120.500 0.022 0.000 2.081 202 R HA -0.029 4.310 4.340 -0.001 0.000 0.235 202 R C 2.255 178.575 176.300 0.033 0.000 1.131 202 R CA 1.639 57.751 56.100 0.021 0.000 0.960 202 R CB -0.821 29.479 30.300 -0.001 0.000 0.856 202 R HN 0.438 nan 8.270 nan 0.000 0.436 203 L N -0.024 121.220 121.223 0.036 0.000 2.017 203 L HA -0.110 4.229 4.340 -0.001 0.000 0.208 203 L C 2.169 179.077 176.870 0.064 0.000 1.073 203 L CA 2.450 57.315 54.840 0.042 0.000 0.745 203 L CB -0.968 41.112 42.059 0.034 0.000 0.894 203 L HN 0.463 nan 8.230 nan 0.000 0.432 204 H N -0.788 118.272 119.070 -0.016 0.000 2.352 204 H HA -0.181 4.374 4.556 -0.001 0.000 0.299 204 H C 2.272 177.623 175.328 0.037 0.000 1.097 204 H CA 2.063 58.093 56.048 -0.029 0.000 1.311 204 H CB -0.028 29.621 29.762 -0.188 0.000 1.377 204 H HN 0.409 nan 8.280 nan 0.000 0.504 205 E N 0.225 120.437 120.200 0.021 0.000 2.077 205 E HA -0.156 4.194 4.350 -0.001 0.000 0.193 205 E C 2.066 178.665 176.600 -0.002 0.000 0.989 205 E CA 1.488 57.888 56.400 -0.000 0.000 0.800 205 E CB -0.236 29.494 29.700 0.050 0.000 0.746 205 E HN 0.682 nan 8.360 nan 0.000 0.452 206 E N -0.358 119.860 120.200 0.031 0.000 2.152 206 E HA -0.006 4.343 4.350 -0.001 0.000 0.192 206 E C 2.245 178.912 176.600 0.111 0.000 0.983 206 E CA 1.164 57.608 56.400 0.073 0.000 0.818 206 E CB -0.388 29.358 29.700 0.078 0.000 0.758 206 E HN 0.527 nan 8.360 nan 0.000 0.467 207 M N 0.073 119.726 119.600 0.088 0.000 2.086 207 M HA -0.144 4.335 4.480 -0.001 0.000 0.261 207 M C 2.392 178.833 176.300 0.235 0.000 1.067 207 M CA 1.143 56.550 55.300 0.179 0.000 1.116 207 M CB -0.288 32.325 32.600 0.023 0.000 1.348 207 M HN -0.064 nan 8.290 nan 0.000 0.407 208 V N 0.391 120.351 119.914 0.076 0.000 2.343 208 V HA -0.256 3.863 4.120 -0.001 0.000 0.247 208 V C 2.612 178.725 176.094 0.031 0.000 1.051 208 V CA 2.051 64.376 62.300 0.042 0.000 1.036 208 V CB -1.209 30.572 31.823 -0.069 0.000 0.654 208 V HN 0.527 nan 8.190 nan 0.000 0.451 209 A N -0.451 122.394 122.820 0.041 0.000 1.898 209 A HA -0.201 4.118 4.320 -0.001 0.000 0.216 209 A C 2.396 180.016 177.584 0.060 0.000 1.181 209 A CA 2.425 54.493 52.037 0.051 0.000 0.620 209 A CB -0.887 18.156 19.000 0.072 0.000 0.819 209 A HN 0.506 nan 8.150 nan 0.000 0.442 210 T N -0.071 114.545 114.554 0.103 0.000 2.701 210 T HA -0.103 4.246 4.350 -0.001 0.000 0.263 210 T C 1.811 176.409 174.700 -0.169 0.000 1.040 210 T CA 1.542 63.706 62.100 0.107 0.000 1.147 210 T CB -0.315 68.709 68.868 0.260 0.000 0.865 210 T HN 0.278 nan 8.240 nan 0.000 0.426 211 I N 1.467 121.915 120.570 -0.203 0.000 2.286 211 I HA -0.019 4.150 4.170 -0.001 0.000 0.248 211 I C 2.480 178.375 176.117 -0.371 0.000 1.115 211 I CA 0.910 61.923 61.300 -0.479 0.000 1.392 211 I CB -0.802 36.916 38.000 -0.470 0.000 1.065 211 I HN 0.293 nan 8.210 nan 0.000 0.418 212 G N -0.578 108.105 108.800 -0.195 0.000 2.402 212 G HA2 -0.211 3.749 3.960 -0.001 0.000 0.216 212 G HA3 -0.211 3.749 3.960 -0.001 0.000 0.216 212 G C 1.551 176.365 174.900 -0.143 0.000 1.162 212 G CA 0.662 45.678 45.100 -0.140 0.000 0.777 212 G HN 0.461 nan 8.290 nan 0.000 0.539 213 E N 0.604 120.732 120.200 -0.119 0.000 2.106 213 E HA 0.048 4.398 4.350 -0.001 0.000 0.192 213 E C 2.889 179.390 176.600 -0.165 0.000 0.984 213 E CA 0.614 56.983 56.400 -0.052 0.000 0.806 213 E CB -0.145 29.624 29.700 0.116 0.000 0.750 213 E HN 0.402 nan 8.360 nan 0.000 0.458 214 A N 1.118 123.606 122.820 -0.553 0.000 1.902 214 A HA -0.141 4.179 4.320 -0.001 0.000 0.217 214 A C 2.514 179.874 177.584 -0.372 0.000 1.181 214 A CA 1.106 52.645 52.037 -0.830 0.000 0.623 214 A CB -0.684 17.562 19.000 -1.257 0.000 0.818 214 A HN 0.115 nan 8.150 nan 0.000 0.443 215 V N -0.542 119.174 119.914 -0.331 0.000 2.343 215 V HA -0.354 3.765 4.120 -0.001 0.000 0.247 215 V C 3.314 179.341 176.094 -0.112 0.000 1.051 215 V CA 2.791 64.965 62.300 -0.209 0.000 1.036 215 V CB -1.170 30.536 31.823 -0.197 0.000 0.654 215 V HN 0.717 nan 8.190 nan 0.000 0.451 216 M N -0.482 119.066 119.600 -0.087 0.000 2.213 216 M HA -0.142 4.337 4.480 -0.001 0.000 0.263 216 M C 2.234 178.540 176.300 0.012 0.000 1.062 216 M CA 2.446 57.728 55.300 -0.031 0.000 1.105 216 M CB -1.352 31.237 32.600 -0.019 0.000 1.385 216 M HN 0.365 nan 8.290 nan 0.000 0.417 217 K N -0.217 120.211 120.400 0.046 0.000 2.417 217 K HA 0.445 4.764 4.320 -0.001 0.000 0.196 217 K C 1.418 178.077 176.600 0.098 0.000 1.023 217 K CA 0.440 56.799 56.287 0.120 0.000 1.122 217 K CB -0.959 31.705 32.500 0.273 0.000 0.850 217 K HN 1.772 nan 8.250 nan 0.000 0.521 218 G N 0.490 109.311 108.800 0.034 0.000 2.176 218 G HA2 -0.101 3.858 3.960 -0.001 0.000 0.252 218 G HA3 -0.101 3.858 3.960 -0.001 0.000 0.252 218 G C 0.582 175.500 174.900 0.029 0.000 1.024 218 G CA 0.162 45.275 45.100 0.022 0.000 0.755 218 G HN 1.110 nan 8.290 nan 0.000 0.507 219 G N -1.685 107.125 108.800 0.016 0.000 2.782 219 G HA2 0.243 4.202 3.960 -0.001 0.000 0.228 219 G HA3 0.243 4.202 3.960 -0.001 0.000 0.228 219 G C 0.210 175.204 174.900 0.156 0.000 1.372 219 G CA 0.217 45.345 45.100 0.047 0.000 0.862 219 G HN 1.641 nan 8.290 nan 0.000 0.547 236 Q N 0.561 120.322 119.800 -0.065 0.000 2.297 236 Q HA -0.187 4.152 4.340 -0.001 0.000 0.208 236 Q C 0.664 176.432 176.000 -0.388 0.000 0.981 236 Q CA 1.997 57.665 55.803 -0.225 0.000 0.876 236 Q CB -0.916 27.664 28.738 -0.263 0.000 0.921 236 Q HN 0.565 nan 8.270 nan 0.000 0.446 237 H N 0.039 118.921 119.070 -0.313 0.000 2.555 237 H HA 0.073 4.629 4.556 -0.001 0.000 0.269 237 H C 0.524 175.412 175.328 -0.733 0.000 0.988 237 H CA 0.778 56.539 56.048 -0.479 0.000 1.178 237 H CB 0.215 29.669 29.762 -0.514 0.000 1.373 237 H HN 0.491 nan 8.280 nan 0.000 0.588 238 H N 0.008 118.795 119.070 -0.472 0.000 2.486 238 H HA 0.223 4.779 4.556 -0.001 0.000 0.284 238 H C 0.280 175.146 175.328 -0.770 0.000 1.103 238 H CA -0.121 55.509 56.048 -0.698 0.000 1.089 238 H CB 0.812 30.004 29.762 -0.950 0.000 1.603 238 H HN 0.117 nan 8.280 nan 0.000 0.557 239 L N 0.883 121.828 121.223 -0.463 0.000 2.290 239 L HA 0.090 4.429 4.340 -0.001 0.000 0.284 239 L C 0.817 177.491 176.870 -0.327 0.000 1.078 239 L CA -0.381 54.298 54.840 -0.269 0.000 0.815 239 L CB 0.791 42.772 42.059 -0.130 0.000 1.162 239 L HN 0.112 nan 8.230 nan 0.000 0.435 240 Y N 2.064 122.267 120.300 -0.162 0.000 2.347 240 Y HA -0.073 4.476 4.550 -0.001 0.000 0.294 240 Y C 1.822 177.459 175.900 -0.439 0.000 1.117 240 Y CA 1.063 58.935 58.100 -0.381 0.000 1.184 240 Y CB 0.256 38.280 38.460 -0.726 0.000 1.047 240 Y HN 0.534 nan 8.280 nan 0.000 0.546 241 V N -4.988 114.844 119.914 -0.137 0.000 3.159 241 V HA 0.185 4.304 4.120 -0.001 0.000 0.234 241 V C 0.227 176.256 176.094 -0.108 0.000 1.313 241 V CA -0.362 61.875 62.300 -0.104 0.000 1.271 241 V CB -0.978 30.835 31.823 -0.017 0.000 1.053 241 V HN 0.044 nan 8.190 nan 0.000 0.476 242 Y N 3.890 124.050 120.300 -0.232 0.000 2.802 242 Y HA 0.411 4.960 4.550 -0.001 0.000 0.333 242 Y C 1.449 177.035 175.900 -0.523 0.000 1.244 242 Y CA 1.435 59.209 58.100 -0.543 0.000 1.558 242 Y CB 0.130 38.386 38.460 -0.340 0.000 1.233 242 Y HN 0.708 nan 8.280 nan 0.000 0.547 243 G N 5.191 113.138 108.800 -1.421 0.000 2.166 243 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.260 243 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.260 243 G C 0.899 175.633 174.900 -0.276 0.000 0.986 243 G CA 0.501 45.190 45.100 -0.684 0.000 0.683 243 G HN 0.711 nan 8.290 nan 0.000 0.527 244 R N 0.386 120.761 120.500 -0.207 0.000 2.507 244 R HA 0.118 4.457 4.340 -0.001 0.000 0.298 244 R C 1.047 177.309 176.300 -0.063 0.000 0.999 244 R CA 0.062 56.093 56.100 -0.114 0.000 1.082 244 R CB 0.247 30.477 30.300 -0.118 0.000 1.246 244 R HN 0.724 nan 8.270 nan 0.000 0.553 245 Q N 0.625 120.416 119.800 -0.016 0.000 2.283 245 Q HA 0.009 4.348 4.340 -0.001 0.000 0.301 245 Q C 0.658 176.629 176.000 -0.047 0.000 1.063 245 Q CA 1.412 57.199 55.803 -0.026 0.000 0.952 245 Q CB 0.679 29.408 28.738 -0.015 0.000 1.166 245 Q HN 0.371 nan 8.270 nan 0.000 0.381 246 G N 2.856 111.622 108.800 -0.057 0.000 2.217 246 G HA2 -0.231 3.728 3.960 -0.001 0.000 0.246 246 G HA3 -0.231 3.728 3.960 -0.001 0.000 0.246 246 G C -0.083 174.791 174.900 -0.043 0.000 0.990 246 G CA 0.138 45.210 45.100 -0.047 0.000 0.627 246 G HN 0.667 nan 8.290 nan 0.000 0.522 247 N N 1.814 120.485 118.700 -0.048 0.000 2.492 247 N HA 0.538 5.277 4.740 -0.001 0.000 0.289 247 N C -2.524 172.962 175.510 -0.040 0.000 1.133 247 N CA -1.400 51.624 53.050 -0.043 0.000 0.961 247 N CB 1.715 40.171 38.487 -0.051 0.000 1.186 247 N HN 0.173 nan 8.380 nan 0.000 0.493 248 P HA 0.013 nan 4.420 nan 0.000 0.271 248 P C 0.204 177.500 177.300 -0.007 0.000 1.216 248 P CA -0.301 62.791 63.100 -0.013 0.000 0.776 248 P CB 0.584 32.282 31.700 -0.004 0.000 0.881 249 C N 4.572 123.880 119.300 0.014 0.000 2.657 249 C HA 0.046 4.505 4.460 -0.001 0.000 0.420 249 C C 2.110 177.145 174.990 0.076 0.000 1.323 249 C CA 0.065 59.108 59.018 0.041 0.000 1.894 249 C CB -1.048 26.755 27.740 0.105 0.000 2.681 249 C HN 0.592 nan 8.230 nan 0.000 0.613 250 K N 2.507 122.973 120.400 0.110 0.000 2.365 250 K HA -0.087 4.232 4.320 -0.001 0.000 0.199 250 K C 2.113 178.830 176.600 0.195 0.000 1.045 250 K CA 1.196 57.569 56.287 0.144 0.000 0.962 250 K CB 0.130 32.737 32.500 0.178 0.000 0.759 250 K HN 0.682 nan 8.250 nan 0.000 0.469 251 R N -0.086 120.558 120.500 0.239 0.000 2.167 251 R HA -0.003 4.337 4.340 -0.001 0.000 0.201 251 R C 2.027 178.406 176.300 0.132 0.000 1.024 251 R CA 1.046 57.269 56.100 0.203 0.000 1.053 251 R CB 0.347 30.796 30.300 0.250 0.000 0.987 251 R HN 0.381 nan 8.270 nan 0.000 0.493 252 C N -3.276 116.101 119.300 0.128 0.000 3.757 252 C HA 0.592 5.051 4.460 -0.001 0.000 0.358 252 C C 1.444 176.473 174.990 0.065 0.000 1.484 252 C CA 0.103 59.172 59.018 0.085 0.000 1.862 252 C CB 0.561 28.351 27.740 0.083 0.000 2.654 252 C HN 0.573 nan 8.230 nan 0.000 0.699 253 G N 1.251 110.090 108.800 0.065 0.000 2.225 253 G HA2 -0.211 3.748 3.960 -0.001 0.000 0.254 253 G HA3 -0.211 3.748 3.960 -0.001 0.000 0.254 253 G C 0.104 175.021 174.900 0.029 0.000 0.988 253 G CA 0.577 45.701 45.100 0.040 0.000 0.625 253 G HN 0.681 nan 8.290 nan 0.000 0.527 254 T N 3.580 118.156 114.554 0.037 0.000 2.916 254 T HA 0.440 4.790 4.350 -0.001 0.000 0.303 254 T C -2.038 172.663 174.700 0.002 0.000 1.025 254 T CA -0.129 61.985 62.100 0.022 0.000 1.142 254 T CB 1.258 70.147 68.868 0.035 0.000 0.947 254 T HN 0.121 nan 8.240 nan 0.000 0.544 255 P HA 0.094 nan 4.420 nan 0.000 0.264 255 P C -0.128 177.128 177.300 -0.074 0.000 1.193 255 P CA -0.388 62.688 63.100 -0.039 0.000 0.763 255 P CB 0.244 31.921 31.700 -0.038 0.000 0.810 256 I N 3.343 123.862 120.570 -0.085 0.000 2.588 256 I HA 0.080 4.249 4.170 -0.001 0.000 0.283 256 I C 1.139 177.143 176.117 -0.189 0.000 1.119 256 I CA 0.312 61.530 61.300 -0.136 0.000 1.419 256 I CB -0.339 37.602 38.000 -0.099 0.000 1.394 256 I HN 0.414 nan 8.210 nan 0.000 0.562 257 E N 4.912 124.893 120.200 -0.364 0.000 2.235 257 E HA 0.517 4.867 4.350 -0.001 0.000 0.265 257 E C -0.633 175.773 176.600 -0.324 0.000 0.940 257 E CA -1.002 55.173 56.400 -0.375 0.000 0.819 257 E CB 2.708 32.105 29.700 -0.505 0.000 1.206 257 E HN 0.343 nan 8.360 nan 0.000 0.409 258 K N 1.233 121.533 120.400 -0.167 0.000 2.482 258 K HA 0.392 4.712 4.320 -0.001 0.000 0.251 258 K C -1.047 175.528 176.600 -0.041 0.000 0.936 258 K CA -0.226 55.966 56.287 -0.158 0.000 0.791 258 K CB 1.645 33.989 32.500 -0.259 0.000 1.213 258 K HN 0.733 nan 8.250 nan 0.000 0.428 259 T N -1.577 112.984 114.554 0.012 0.000 2.590 259 T HA 0.518 4.867 4.350 -0.001 0.000 0.282 259 T C -0.970 173.726 174.700 -0.006 0.000 0.989 259 T CA -0.678 61.442 62.100 0.033 0.000 1.091 259 T CB 1.100 70.031 68.868 0.104 0.000 1.460 259 T HN 0.167 nan 8.240 nan 0.000 0.499 260 V N 0.966 120.884 119.914 0.007 0.000 2.487 260 V HA 0.739 4.859 4.120 -0.001 0.000 0.298 260 V C -0.943 175.155 176.094 0.007 0.000 1.028 260 V CA -0.608 61.695 62.300 0.005 0.000 0.860 260 V CB 1.377 33.204 31.823 0.007 0.000 0.991 260 V HN 0.826 nan 8.190 nan 0.000 0.427 261 V N 3.315 123.237 119.914 0.014 0.000 2.623 261 V HA 0.730 4.849 4.120 -0.001 0.000 0.304 261 V C 0.440 176.549 176.094 0.025 0.000 1.054 261 V CA -0.118 62.188 62.300 0.010 0.000 0.882 261 V CB 1.565 33.388 31.823 -0.000 0.000 1.002 261 V HN 1.379 nan 8.190 nan 0.000 0.424 262 A N 3.579 126.411 122.820 0.021 0.000 2.822 262 A HA 0.084 4.403 4.320 -0.001 0.000 0.287 262 A C 1.620 179.223 177.584 0.033 0.000 1.479 262 A CA 1.317 53.371 52.037 0.027 0.000 0.779 262 A CB -1.571 17.451 19.000 0.036 0.000 1.022 262 A HN 2.811 nan 8.150 nan 0.000 0.532 263 G N -2.196 106.620 108.800 0.027 0.000 2.179 263 G HA2 -0.224 3.736 3.960 -0.001 0.000 0.257 263 G HA3 -0.224 3.736 3.960 -0.001 0.000 0.257 263 G C 0.064 174.988 174.900 0.040 0.000 1.010 263 G CA 1.213 46.331 45.100 0.029 0.000 0.736 263 G HN 1.533 nan 8.290 nan 0.000 0.513 264 R N -1.209 119.319 120.500 0.046 0.000 2.739 264 R HA 0.569 4.908 4.340 -0.001 0.000 0.271 264 R C 0.467 176.801 176.300 0.056 0.000 1.010 264 R CA -0.616 55.522 56.100 0.063 0.000 0.897 264 R CB 0.993 31.346 30.300 0.089 0.000 1.236 264 R HN 0.470 nan 8.270 nan 0.000 0.466 265 G N 0.852 109.689 108.800 0.061 0.000 2.272 265 G HA2 0.227 4.186 3.960 -0.001 0.000 0.247 265 G HA3 0.227 4.186 3.960 -0.001 0.000 0.247 265 G C -0.554 174.349 174.900 0.005 0.000 1.272 265 G CA 0.409 45.507 45.100 -0.003 0.000 0.921 265 G HN 0.353 nan 8.290 nan 0.000 0.495 266 T N 2.311 116.798 114.554 -0.112 0.000 2.879 266 T HA 0.450 4.799 4.350 -0.001 0.000 0.290 266 T C -0.863 173.785 174.700 -0.087 0.000 0.993 266 T CA -0.488 61.621 62.100 0.016 0.000 0.975 266 T CB 1.286 70.202 68.868 0.080 0.000 0.981 266 T HN 0.618 nan 8.240 nan 0.000 0.439 267 H N 2.066 121.259 119.070 0.205 0.000 2.469 267 H HA 0.700 5.255 4.556 -0.001 0.000 0.342 267 H C -0.589 174.919 175.328 0.300 0.000 1.115 267 H CA -0.688 55.459 56.048 0.165 0.000 1.204 267 H CB 1.064 30.842 29.762 0.026 0.000 1.492 267 H HN 0.809 nan 8.280 nan 0.000 0.499 268 Y N -1.358 119.039 120.300 0.161 0.000 2.741 268 Y HA 0.437 4.986 4.550 -0.001 0.000 0.339 268 Y C -1.575 174.417 175.900 0.152 0.000 1.226 268 Y CA -1.533 56.672 58.100 0.175 0.000 1.072 268 Y CB 0.589 39.139 38.460 0.151 0.000 1.331 268 Y HN 0.848 nan 8.280 nan 0.000 0.453 269 C N 4.971 124.419 119.300 0.246 0.000 2.281 269 C HA 0.525 4.984 4.460 -0.001 0.000 0.325 269 C C -1.164 173.975 174.990 0.250 0.000 1.282 269 C CA -2.133 56.972 59.018 0.145 0.000 1.640 269 C CB 0.842 28.772 27.740 0.316 0.000 2.288 269 C HN 0.737 nan 8.230 nan 0.000 0.507 270 P HA -0.130 nan 4.420 nan 0.000 0.225 270 P C 1.239 178.633 177.300 0.156 0.000 1.148 270 P CA 1.201 64.446 63.100 0.241 0.000 0.779 270 P CB 0.121 31.919 31.700 0.164 0.000 0.780 271 R N -0.599 119.974 120.500 0.121 0.000 2.087 271 R HA 0.058 4.397 4.340 -0.001 0.000 0.216 271 R C 2.137 178.479 176.300 0.070 0.000 1.114 271 R CA 0.922 57.073 56.100 0.084 0.000 1.002 271 R CB -0.708 29.633 30.300 0.068 0.000 0.903 271 R HN 0.033 nan 8.270 nan 0.000 0.445 272 C N 1.106 120.460 119.300 0.089 0.000 2.432 272 C HA 0.041 4.500 4.460 -0.001 0.000 0.280 272 C C 0.772 175.736 174.990 -0.044 0.000 1.353 272 C CA 0.346 59.362 59.018 -0.003 0.000 1.766 272 C CB -0.658 27.058 27.740 -0.039 0.000 1.924 272 C HN 0.495 nan 8.230 nan 0.000 0.509 273 Q N 0.008 119.844 119.800 0.060 0.000 2.290 273 Q HA 0.633 4.972 4.340 -0.001 0.000 0.259 273 Q C 0.085 176.119 176.000 0.056 0.000 0.941 273 Q CA 0.019 55.855 55.803 0.056 0.000 0.912 273 Q CB 1.173 30.005 28.738 0.158 0.000 1.244 273 Q HN 0.575 nan 8.270 nan 0.000 0.441 274 R N 0.000 120.509 120.500 0.015 0.000 2.786 274 R HA 0.000 4.339 4.340 -0.001 0.000 0.208 274 R CA 0.000 56.106 56.100 0.010 0.000 0.921 274 R CB 0.000 30.302 30.300 0.003 0.000 0.687 274 R HN 0.000 nan 8.270 nan 0.000 0.535