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 1f6o_1_A DATA FIRST_RESID 80 DATA SEQUENCE KGHLTRLGLE FFDQPAVPLA RAFLGQVLVR RLPNGTELRG RIVETEAYLG DATA SEQUENCE PEDEAAHSRG GRQTPRNRGM FMKPGTLYVY IIYGMYFCMN ISSQGDGACV DATA SEQUENCE LLRALEPLEG LETMRQLRST LXXXXXSRVL KDRELCSGPS KLCQALAINK DATA SEQUENCE SFDQRDLAQD EAVWLERGPL EPSEPAVVAA ARVGVGHAGE WARKPLRFYV DATA SEQUENCE RGSPWVSVVD RVAEQD 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 80 K HA 0.000 nan 4.320 nan 0.000 0.191 80 K C 0.000 176.650 176.600 0.083 0.000 0.988 80 K CA 0.000 56.337 56.287 0.083 0.000 0.838 80 K CB 0.000 32.554 32.500 0.090 0.000 1.064 81 G N 0.373 109.263 108.800 0.150 0.000 2.535 81 G HA2 -0.068 3.892 3.960 0.000 0.000 0.662 81 G HA3 -0.068 3.892 3.960 0.000 0.000 0.662 81 G C -0.139 174.635 174.900 -0.210 0.000 1.417 81 G CA -0.344 44.780 45.100 0.040 0.000 0.866 81 G HN 0.796 nan 8.290 nan 0.000 0.647 82 H N 1.293 119.955 119.070 -0.680 0.000 2.352 82 H HA -0.117 4.439 4.556 0.000 0.000 0.299 82 H C 2.727 177.654 175.328 -0.667 0.000 1.097 82 H CA 2.306 57.551 56.048 -1.339 0.000 1.311 82 H CB 0.151 29.195 29.762 -1.198 0.000 1.377 82 H HN 0.595 nan 8.280 nan 0.000 0.504 83 L N 1.541 122.647 121.223 -0.195 0.000 2.129 83 L HA -0.153 4.187 4.340 0.000 0.000 0.212 83 L C 2.347 179.127 176.870 -0.151 0.000 1.087 83 L CA 2.501 57.276 54.840 -0.108 0.000 0.757 83 L CB -0.917 41.103 42.059 -0.065 0.000 0.896 83 L HN 0.476 nan 8.230 nan 0.000 0.434 84 T N -2.137 112.315 114.554 -0.169 0.000 3.188 84 T HA 0.073 4.423 4.350 0.000 0.000 0.250 84 T C 0.862 175.486 174.700 -0.127 0.000 1.077 84 T CA -0.532 61.500 62.100 -0.113 0.000 0.967 84 T CB -0.650 68.185 68.868 -0.055 0.000 1.006 84 T HN 0.562 nan 8.240 nan 0.000 0.552 85 R N 1.005 121.359 120.500 -0.243 0.000 2.734 85 R HA 0.350 4.690 4.340 0.000 0.000 0.266 85 R C -0.234 176.018 176.300 -0.080 0.000 1.044 85 R CA -0.665 55.348 56.100 -0.145 0.000 1.128 85 R CB 0.199 30.291 30.300 -0.347 0.000 1.010 85 R HN 0.262 nan 8.270 nan 0.000 0.461 86 L N 2.199 123.382 121.223 -0.067 0.000 2.453 86 L HA 0.173 4.513 4.340 0.000 0.000 0.272 86 L C 1.193 178.103 176.870 0.066 0.000 1.182 86 L CA 0.246 54.985 54.840 -0.170 0.000 0.858 86 L CB 0.645 42.333 42.059 -0.618 0.000 1.120 86 L HN 0.910 nan 8.230 nan 0.000 0.474 87 G N 2.382 111.232 108.800 0.082 0.000 2.543 87 G HA2 0.277 4.237 3.960 0.000 0.000 0.290 87 G HA3 0.277 4.237 3.960 0.000 0.000 0.290 87 G C 0.881 175.991 174.900 0.351 0.000 1.310 87 G CA -0.662 44.554 45.100 0.193 0.000 1.025 87 G HN 0.632 nan 8.290 nan 0.000 0.502 88 L N -1.259 120.159 121.223 0.325 0.000 2.362 88 L HA 0.067 4.408 4.340 0.000 0.000 0.219 88 L C 1.716 178.752 176.870 0.276 0.000 1.134 88 L CA 1.791 56.864 54.840 0.387 0.000 0.807 88 L CB -1.692 40.510 42.059 0.238 0.000 0.927 88 L HN 0.524 nan 8.230 nan 0.000 0.447 89 E N -0.179 120.130 120.200 0.181 0.000 2.418 89 E HA -0.133 4.217 4.350 0.000 0.000 0.197 89 E C 1.768 178.415 176.600 0.079 0.000 1.026 89 E CA 0.784 57.248 56.400 0.108 0.000 0.862 89 E CB -0.756 28.992 29.700 0.079 0.000 0.799 89 E HN 0.549 nan 8.360 nan 0.000 0.518 90 F N -0.075 119.828 119.950 -0.078 0.000 2.262 90 F HA 0.146 4.673 4.527 0.000 0.000 0.292 90 F C 1.318 176.949 175.800 -0.281 0.000 1.081 90 F CA 0.612 58.466 58.000 -0.243 0.000 1.355 90 F CB 0.051 38.790 39.000 -0.435 0.000 1.069 90 F HN -0.071 nan 8.300 nan 0.000 0.506 91 F N -0.014 119.996 119.950 0.100 0.000 2.558 91 F HA -0.029 4.498 4.527 0.000 0.000 0.298 91 F C 1.034 176.783 175.800 -0.085 0.000 1.119 91 F CA 0.530 58.537 58.000 0.012 0.000 1.451 91 F CB -0.486 38.630 39.000 0.194 0.000 1.091 91 F HN -0.148 nan 8.300 nan 0.000 0.563 92 D N 1.873 122.317 120.400 0.072 0.000 2.600 92 D HA 0.102 4.742 4.640 0.000 0.000 0.226 92 D C -0.447 175.808 176.300 -0.075 0.000 1.119 92 D CA 0.448 54.460 54.000 0.019 0.000 1.051 92 D CB -0.409 40.414 40.800 0.039 0.000 1.106 92 D HN 0.322 nan 8.370 nan 0.000 0.491 93 Q N 1.762 121.492 119.800 -0.117 0.000 2.418 93 Q HA 0.371 4.711 4.340 0.000 0.000 0.282 93 Q C -2.568 173.349 176.000 -0.138 0.000 1.044 93 Q CA -1.992 53.714 55.803 -0.162 0.000 0.813 93 Q CB 2.798 31.369 28.738 -0.279 0.000 1.428 93 Q HN 0.177 nan 8.270 nan 0.000 0.402 94 P HA -0.068 nan 4.420 nan 0.000 0.269 94 P C -0.039 177.191 177.300 -0.116 0.000 1.215 94 P CA 0.414 63.460 63.100 -0.090 0.000 0.780 94 P CB 0.693 32.352 31.700 -0.069 0.000 0.898 95 A N 3.331 126.109 122.820 -0.070 0.000 1.915 95 A HA -0.219 4.101 4.320 0.000 0.000 0.220 95 A C 2.211 179.740 177.584 -0.092 0.000 1.198 95 A CA 2.509 54.512 52.037 -0.056 0.000 0.647 95 A CB -1.758 17.255 19.000 0.022 0.000 0.825 95 A HN 0.399 nan 8.150 nan 0.000 0.456 96 V N 0.200 120.068 119.914 -0.076 0.000 2.261 96 V HA -0.159 3.962 4.120 0.000 0.000 0.246 96 V C 0.005 175.891 176.094 -0.347 0.000 1.047 96 V CA 2.486 64.696 62.300 -0.151 0.000 1.015 96 V CB -1.572 30.225 31.823 -0.044 0.000 0.642 96 V HN 0.380 nan 8.190 nan 0.000 0.446 97 P HA -0.149 nan 4.420 nan 0.000 0.216 97 P C 2.054 179.132 177.300 -0.370 0.000 1.150 97 P CA 1.379 64.302 63.100 -0.295 0.000 0.837 97 P CB -0.016 31.552 31.700 -0.220 0.000 0.786 98 L N -0.760 120.223 121.223 -0.401 0.000 2.017 98 L HA -0.184 4.157 4.340 0.000 0.000 0.208 98 L C 2.194 178.654 176.870 -0.684 0.000 1.073 98 L CA 2.052 56.533 54.840 -0.599 0.000 0.745 98 L CB -1.019 40.714 42.059 -0.544 0.000 0.894 98 L HN -0.029 nan 8.230 nan 0.000 0.432 99 A N -0.007 122.541 122.820 -0.454 0.000 1.940 99 A HA -0.244 4.076 4.320 0.000 0.000 0.219 99 A C 2.227 179.685 177.584 -0.209 0.000 1.176 99 A CA 1.711 53.605 52.037 -0.239 0.000 0.631 99 A CB -0.467 18.517 19.000 -0.027 0.000 0.814 99 A HN 0.475 nan 8.150 nan 0.000 0.446 100 R N -0.842 119.399 120.500 -0.432 0.000 2.093 100 R HA 0.114 4.454 4.340 0.000 0.000 0.224 100 R C 2.365 178.598 176.300 -0.111 0.000 1.101 100 R CA 0.925 56.824 56.100 -0.335 0.000 0.979 100 R CB -0.363 29.648 30.300 -0.482 0.000 0.877 100 R HN 0.463 nan 8.270 nan 0.000 0.441 101 A N 0.626 123.359 122.820 -0.145 0.000 2.067 101 A HA -0.053 4.267 4.320 0.000 0.000 0.219 101 A C 1.831 179.587 177.584 0.286 0.000 1.158 101 A CA 0.823 52.860 52.037 0.000 0.000 0.661 101 A CB -0.621 18.275 19.000 -0.173 0.000 0.801 101 A HN 0.262 nan 8.150 nan 0.000 0.452 102 F N 0.151 120.166 119.950 0.107 0.000 2.259 102 F HA 0.055 4.582 4.527 0.000 0.000 0.298 102 F C 0.507 176.375 175.800 0.114 0.000 1.088 102 F CA -0.291 57.810 58.000 0.169 0.000 1.358 102 F CB -0.043 39.052 39.000 0.158 0.000 1.040 102 F HN 0.035 nan 8.300 nan 0.000 0.505 103 L N 0.802 122.192 121.223 0.279 0.000 2.559 103 L HA 0.026 4.366 4.340 0.000 0.000 0.274 103 L C 1.322 178.273 176.870 0.135 0.000 1.205 103 L CA 0.849 55.800 54.840 0.184 0.000 0.907 103 L CB -0.189 41.961 42.059 0.151 0.000 1.153 103 L HN 0.455 nan 8.230 nan 0.000 0.490 104 G N 1.517 110.376 108.800 0.098 0.000 2.234 104 G HA2 -0.206 3.755 3.960 0.000 0.000 0.235 104 G HA3 -0.206 3.755 3.960 0.000 0.000 0.235 104 G C 0.373 175.290 174.900 0.029 0.000 0.997 104 G CA -0.432 44.704 45.100 0.060 0.000 0.623 104 G HN 0.519 nan 8.290 nan 0.000 0.514 105 Q N 0.030 119.853 119.800 0.037 0.000 2.396 105 Q HA 0.623 4.963 4.340 0.000 0.000 0.221 105 Q C 0.362 176.320 176.000 -0.070 0.000 1.025 105 Q CA -0.305 55.482 55.803 -0.026 0.000 0.946 105 Q CB 1.303 30.023 28.738 -0.031 0.000 1.224 105 Q HN 0.460 nan 8.270 nan 0.000 0.539 106 V N 1.957 121.811 119.914 -0.101 0.000 2.409 106 V HA 0.233 4.353 4.120 0.000 0.000 0.291 106 V C -0.465 175.519 176.094 -0.183 0.000 1.020 106 V CA -0.893 61.330 62.300 -0.129 0.000 0.848 106 V CB 1.468 33.228 31.823 -0.105 0.000 0.990 106 V HN 0.543 nan 8.190 nan 0.000 0.430 107 L N 7.063 128.154 121.223 -0.220 0.000 2.290 107 L HA 0.574 4.914 4.340 0.000 0.000 0.284 107 L C -0.286 176.362 176.870 -0.369 0.000 1.078 107 L CA 0.534 55.205 54.840 -0.283 0.000 0.815 107 L CB 1.259 43.163 42.059 -0.258 0.000 1.162 107 L HN 0.466 nan 8.230 nan 0.000 0.435 108 V N 5.307 124.877 119.914 -0.573 0.000 2.555 108 V HA 0.658 4.778 4.120 0.000 0.000 0.302 108 V C -0.372 175.255 176.094 -0.778 0.000 1.038 108 V CA -0.809 61.020 62.300 -0.786 0.000 0.887 108 V CB 1.734 32.736 31.823 -1.368 0.000 0.991 108 V HN 0.768 nan 8.190 nan 0.000 0.434 109 R N 3.287 123.460 120.500 -0.545 0.000 2.502 109 R HA 0.508 4.848 4.340 0.000 0.000 0.300 109 R C -0.730 175.427 176.300 -0.237 0.000 0.984 109 R CA -0.532 55.353 56.100 -0.359 0.000 0.882 109 R CB 1.215 31.348 30.300 -0.278 0.000 1.180 109 R HN 0.743 nan 8.270 nan 0.000 0.444 110 R N 5.390 125.827 120.500 -0.106 0.000 2.207 110 R HA 0.377 4.718 4.340 0.000 0.000 0.334 110 R C -0.510 175.824 176.300 0.057 0.000 1.013 110 R CA -0.461 55.657 56.100 0.029 0.000 0.858 110 R CB 0.586 31.006 30.300 0.201 0.000 1.094 110 R HN 0.605 nan 8.270 nan 0.000 0.457 111 L N 6.137 127.379 121.223 0.031 0.000 2.456 111 L HA 0.285 4.625 4.340 0.000 0.000 0.257 111 L C -1.366 175.530 176.870 0.043 0.000 1.162 111 L CA -2.085 52.776 54.840 0.035 0.000 0.808 111 L CB 0.898 42.964 42.059 0.011 0.000 1.136 111 L HN 0.525 nan 8.230 nan 0.000 0.466 112 P HA -0.135 nan 4.420 nan 0.000 0.219 112 P C 0.556 177.870 177.300 0.024 0.000 1.146 112 P CA 1.056 64.174 63.100 0.029 0.000 0.808 112 P CB -0.015 31.698 31.700 0.022 0.000 0.779 113 N N -1.478 117.234 118.700 0.021 0.000 2.449 113 N HA 0.085 4.825 4.740 0.000 0.000 0.191 113 N C 1.243 176.765 175.510 0.021 0.000 1.161 113 N CA 0.805 53.866 53.050 0.017 0.000 0.863 113 N CB -0.947 37.548 38.487 0.012 0.000 0.980 113 N HN 0.143 nan 8.380 nan 0.000 0.458 114 G N -1.597 107.221 108.800 0.031 0.000 2.225 114 G HA2 -0.305 3.655 3.960 0.000 0.000 0.254 114 G HA3 -0.305 3.655 3.960 0.000 0.000 0.254 114 G C 0.314 175.239 174.900 0.042 0.000 0.988 114 G CA 0.530 45.655 45.100 0.041 0.000 0.625 114 G HN 0.507 nan 8.290 nan 0.000 0.527 115 T N 1.686 116.255 114.554 0.024 0.000 2.926 115 T HA 0.455 4.805 4.350 0.000 0.000 0.307 115 T C 0.188 174.890 174.700 0.004 0.000 1.059 115 T CA 0.541 62.648 62.100 0.012 0.000 1.122 115 T CB 0.654 69.521 68.868 -0.001 0.000 0.972 115 T HN 0.415 nan 8.240 nan 0.000 0.545 116 E N 2.358 122.553 120.200 -0.009 0.000 2.187 116 E HA 0.441 4.791 4.350 0.000 0.000 0.268 116 E C -0.763 175.782 176.600 -0.092 0.000 0.896 116 E CA -0.623 55.747 56.400 -0.051 0.000 0.766 116 E CB 1.718 31.408 29.700 -0.017 0.000 1.142 116 E HN 0.421 nan 8.360 nan 0.000 0.408 117 L N 3.056 124.192 121.223 -0.146 0.000 2.307 117 L HA 0.568 4.908 4.340 0.000 0.000 0.284 117 L C 0.053 176.798 176.870 -0.209 0.000 1.023 117 L CA -0.652 54.095 54.840 -0.155 0.000 0.810 117 L CB 1.174 43.142 42.059 -0.151 0.000 1.231 117 L HN 0.336 nan 8.230 nan 0.000 0.423 118 R N 1.519 121.909 120.500 -0.184 0.000 2.621 118 R HA 0.745 5.085 4.340 0.000 0.000 0.292 118 R C -0.546 175.634 176.300 -0.200 0.000 0.969 118 R CA -0.749 55.230 56.100 -0.202 0.000 0.887 118 R CB 2.454 32.658 30.300 -0.161 0.000 1.180 118 R HN 0.801 nan 8.270 nan 0.000 0.450 119 G N 1.824 110.497 108.800 -0.211 0.000 2.719 119 G HA2 0.316 4.276 3.960 0.000 0.000 0.298 119 G HA3 0.316 4.276 3.960 0.000 0.000 0.298 119 G C -1.325 173.460 174.900 -0.190 0.000 1.433 119 G CA -0.677 44.293 45.100 -0.217 0.000 1.034 119 G HN 0.397 nan 8.290 nan 0.000 0.517 120 R N 2.483 122.868 120.500 -0.192 0.000 2.298 120 R HA 0.351 4.692 4.340 0.000 0.000 0.310 120 R C 0.228 176.472 176.300 -0.093 0.000 1.068 120 R CA -0.560 55.462 56.100 -0.130 0.000 0.957 120 R CB 0.475 30.706 30.300 -0.114 0.000 1.003 120 R HN 0.466 nan 8.270 nan 0.000 0.454 121 I N 5.949 126.488 120.570 -0.052 0.000 2.587 121 I HA -0.080 4.090 4.170 0.000 0.000 0.284 121 I C 1.348 177.509 176.117 0.073 0.000 1.134 121 I CA 0.078 61.379 61.300 0.002 0.000 1.410 121 I CB 1.068 39.076 38.000 0.013 0.000 1.392 121 I HN 0.589 nan 8.210 nan 0.000 0.545 122 V N 1.509 121.485 119.914 0.103 0.000 3.612 122 V HA 0.343 4.464 4.120 0.000 0.000 0.268 122 V C 0.409 176.640 176.094 0.228 0.000 1.365 122 V CA 0.075 62.478 62.300 0.171 0.000 1.044 122 V CB 0.096 32.038 31.823 0.198 0.000 0.820 122 V HN 0.785 nan 8.190 nan 0.000 0.444 123 E N 1.351 121.671 120.200 0.200 0.000 2.275 123 E HA 0.617 4.967 4.350 0.000 0.000 0.270 123 E C -0.867 175.878 176.600 0.242 0.000 0.882 123 E CA 0.037 56.580 56.400 0.239 0.000 0.758 123 E CB 2.334 32.124 29.700 0.149 0.000 1.195 123 E HN 0.584 nan 8.360 nan 0.000 0.419 124 T N 0.674 115.414 114.554 0.310 0.000 2.864 124 T HA 0.589 4.939 4.350 0.000 0.000 0.299 124 T C -0.618 174.289 174.700 0.346 0.000 1.166 124 T CA -0.906 61.396 62.100 0.336 0.000 1.007 124 T CB 1.867 70.973 68.868 0.397 0.000 1.219 124 T HN 0.395 nan 8.240 nan 0.000 0.506 125 E N -0.298 120.105 120.200 0.338 0.000 2.308 125 E HA 0.607 4.957 4.350 0.000 0.000 0.275 125 E C -1.131 175.630 176.600 0.268 0.000 0.890 125 E CA -1.147 55.406 56.400 0.254 0.000 0.754 125 E CB 2.342 32.192 29.700 0.251 0.000 1.207 125 E HN 0.975 nan 8.360 nan 0.000 0.426 126 A N 2.794 125.706 122.820 0.153 0.000 2.306 126 A HA 0.585 4.906 4.320 0.000 0.000 0.314 126 A C -1.468 176.007 177.584 -0.183 0.000 1.164 126 A CA -0.263 51.849 52.037 0.125 0.000 0.822 126 A CB 0.309 19.441 19.000 0.220 0.000 1.130 126 A HN 0.579 nan 8.150 nan 0.000 0.496 127 Y N 2.624 122.986 120.300 0.103 0.000 2.426 127 Y HA 0.275 4.825 4.550 0.000 0.000 0.325 127 Y C 0.886 176.790 175.900 0.008 0.000 0.989 127 Y CA -0.519 57.614 58.100 0.056 0.000 1.284 127 Y CB 1.518 40.003 38.460 0.041 0.000 1.104 127 Y HN 0.618 nan 8.280 nan 0.000 0.481 128 L N 2.440 123.693 121.223 0.049 0.000 2.353 128 L HA -0.024 4.316 4.340 0.000 0.000 0.220 128 L C 1.521 178.357 176.870 -0.056 0.000 1.133 128 L CA 1.291 56.138 54.840 0.011 0.000 0.798 128 L CB -0.812 41.279 42.059 0.053 0.000 0.922 128 L HN 0.988 nan 8.230 nan 0.000 0.445 129 G N -0.630 108.125 108.800 -0.076 0.000 2.513 129 G HA2 -0.247 3.713 3.960 0.000 0.000 0.227 129 G HA3 -0.247 3.713 3.960 0.000 0.000 0.227 129 G C -1.899 172.912 174.900 -0.148 0.000 1.176 129 G CA -0.177 44.849 45.100 -0.122 0.000 0.967 129 G HN 0.042 nan 8.290 nan 0.000 0.587 130 P HA -0.203 nan 4.420 nan 0.000 0.219 130 P C 1.830 179.036 177.300 -0.157 0.000 1.159 130 P CA 2.982 66.034 63.100 -0.080 0.000 0.944 130 P CB -0.333 31.345 31.700 -0.036 0.000 0.792 131 E N -1.019 119.060 120.200 -0.201 0.000 2.031 131 E HA -0.152 4.198 4.350 0.000 0.000 0.193 131 E C 0.863 176.876 176.600 -0.977 0.000 0.994 131 E CA 0.614 56.826 56.400 -0.313 0.000 0.800 131 E CB -1.190 28.468 29.700 -0.070 0.000 0.752 131 E HN 0.148 nan 8.360 nan 0.000 0.447 132 D N 1.698 121.373 120.400 -1.209 0.000 2.479 132 D HA -0.076 4.564 4.640 0.000 0.000 0.257 132 D C 0.434 176.214 176.300 -0.867 0.000 1.230 132 D CA 0.286 53.374 54.000 -1.520 0.000 0.912 132 D CB 0.740 41.202 40.800 -0.564 0.000 1.130 132 D HN 0.116 nan 8.370 nan 0.000 0.515 133 E N 2.461 122.084 120.200 -0.962 0.000 2.511 133 E HA -0.032 4.319 4.350 0.000 0.000 0.196 133 E C 1.179 177.785 176.600 0.010 0.000 1.066 133 E CA 0.134 56.364 56.400 -0.283 0.000 0.871 133 E CB 0.351 30.002 29.700 -0.081 0.000 0.863 133 E HN 0.552 nan 8.360 nan 0.000 0.520 134 A N 0.619 123.468 122.820 0.048 0.000 2.095 134 A HA 0.349 4.669 4.320 0.000 0.000 0.212 134 A C 1.374 179.191 177.584 0.388 0.000 1.162 134 A CA 0.470 52.661 52.037 0.256 0.000 0.753 134 A CB 0.197 19.344 19.000 0.246 0.000 0.840 134 A HN 0.143 nan 8.150 nan 0.000 0.468 135 A N -0.479 122.508 122.820 0.277 0.000 2.388 135 A HA 0.389 4.709 4.320 0.000 0.000 0.257 135 A C 0.537 178.232 177.584 0.186 0.000 1.095 135 A CA -0.186 51.990 52.037 0.231 0.000 0.791 135 A CB -0.402 18.696 19.000 0.164 0.000 1.029 135 A HN 0.595 nan 8.150 nan 0.000 0.489 136 H N 1.443 120.514 119.070 0.003 0.000 2.541 136 H HA -0.107 4.449 4.556 0.001 0.000 0.289 136 H C 1.499 176.836 175.328 0.016 0.000 1.054 136 H CA 1.080 57.112 56.048 -0.027 0.000 1.250 136 H CB 0.228 29.955 29.762 -0.060 0.000 1.369 136 H HN 0.738 nan 8.280 nan 0.000 0.578 137 S N 0.906 116.697 115.700 0.151 0.000 2.614 137 S HA 0.046 4.516 4.470 0.000 0.000 0.230 137 S C 0.558 175.205 174.600 0.077 0.000 0.952 137 S CA -0.819 57.475 58.200 0.157 0.000 0.949 137 S CB -0.203 63.029 63.200 0.053 0.000 0.786 137 S HN 0.321 nan 8.310 nan 0.000 0.478 138 R N 0.742 121.261 120.500 0.032 0.000 2.640 138 R HA 0.432 4.773 4.340 0.000 0.000 0.270 138 R C 1.142 177.444 176.300 0.003 0.000 1.024 138 R CA 0.445 56.528 56.100 -0.028 0.000 1.085 138 R CB -0.615 29.663 30.300 -0.038 0.000 0.963 138 R HN 0.377 nan 8.270 nan 0.000 0.426 139 G N 1.127 109.921 108.800 -0.010 0.000 2.155 139 G HA2 -0.237 3.724 3.960 0.000 0.000 0.257 139 G HA3 -0.237 3.724 3.960 0.000 0.000 0.257 139 G C 0.906 175.829 174.900 0.038 0.000 0.983 139 G CA 0.368 45.474 45.100 0.010 0.000 0.676 139 G HN 1.653 nan 8.290 nan 0.000 0.528 140 G N -0.948 107.896 108.800 0.073 0.000 2.166 140 G HA2 -0.247 3.713 3.960 0.000 0.000 0.260 140 G HA3 -0.247 3.713 3.960 0.000 0.000 0.260 140 G C 0.472 175.464 174.900 0.153 0.000 0.986 140 G CA 1.214 46.407 45.100 0.154 0.000 0.683 140 G HN 1.564 nan 8.290 nan 0.000 0.527 141 R N 0.836 121.394 120.500 0.097 0.000 2.402 141 R HA 0.387 4.727 4.340 0.000 0.000 0.331 141 R C 0.466 176.741 176.300 -0.040 0.000 1.040 141 R CA 0.231 56.338 56.100 0.012 0.000 0.980 141 R CB 0.109 30.410 30.300 0.002 0.000 0.967 141 R HN 0.532 nan 8.270 nan 0.000 0.440 142 Q N 3.192 122.823 119.800 -0.281 0.000 2.314 142 Q HA 0.319 4.660 4.340 0.000 0.000 0.259 142 Q C -0.823 174.978 176.000 -0.332 0.000 0.951 142 Q CA -0.557 54.873 55.803 -0.622 0.000 0.909 142 Q CB 1.139 29.170 28.738 -1.179 0.000 1.236 142 Q HN 0.798 nan 8.270 nan 0.000 0.444 143 T N 0.176 114.589 114.554 -0.235 0.000 2.940 143 T HA 0.523 4.873 4.350 0.000 0.000 0.288 143 T C -1.880 172.745 174.700 -0.125 0.000 1.045 143 T CA -1.730 60.282 62.100 -0.147 0.000 1.018 143 T CB 1.372 70.180 68.868 -0.100 0.000 1.151 143 T HN 0.446 nan 8.240 nan 0.000 0.529 144 P HA -0.144 nan 4.420 nan 0.000 0.219 144 P C 1.341 178.637 177.300 -0.007 0.000 1.146 144 P CA 0.914 63.987 63.100 -0.046 0.000 0.808 144 P CB 0.218 31.901 31.700 -0.028 0.000 0.779 145 R N 1.481 121.986 120.500 0.008 0.000 2.062 145 R HA -0.090 4.251 4.340 0.000 0.000 0.229 145 R C 1.613 177.958 176.300 0.075 0.000 1.128 145 R CA 1.766 57.926 56.100 0.100 0.000 0.960 145 R CB -0.491 29.870 30.300 0.101 0.000 0.855 145 R HN 0.189 nan 8.270 nan 0.000 0.432 146 N N 0.349 118.989 118.700 -0.100 0.000 2.314 146 N HA -0.071 4.669 4.740 0.000 0.000 0.200 146 N C 1.235 176.609 175.510 -0.225 0.000 1.135 146 N CA 0.029 52.831 53.050 -0.414 0.000 0.835 146 N CB -0.222 38.178 38.487 -0.144 0.000 0.989 146 N HN 0.194 nan 8.380 nan 0.000 0.478 147 R N 0.564 120.997 120.500 -0.112 0.000 2.119 147 R HA -0.151 4.189 4.340 0.000 0.000 0.246 147 R C 1.865 178.209 176.300 0.073 0.000 1.146 147 R CA 1.928 58.021 56.100 -0.011 0.000 0.962 147 R CB -0.956 29.330 30.300 -0.022 0.000 0.863 147 R HN 0.410 nan 8.270 nan 0.000 0.442 148 G N 0.905 109.691 108.800 -0.023 0.000 2.503 148 G HA2 -0.314 3.647 3.960 0.000 0.000 0.221 148 G HA3 -0.314 3.647 3.960 0.000 0.000 0.221 148 G C 1.462 176.376 174.900 0.023 0.000 1.131 148 G CA 1.224 46.348 45.100 0.039 0.000 0.756 148 G HN 0.335 nan 8.290 nan 0.000 0.572 149 M N -0.573 118.974 119.600 -0.089 0.000 2.279 149 M HA 0.091 4.572 4.480 0.000 0.000 0.264 149 M C 1.295 177.454 176.300 -0.235 0.000 1.062 149 M CA 0.945 56.153 55.300 -0.153 0.000 1.099 149 M CB -0.070 32.355 32.600 -0.291 0.000 1.394 149 M HN 0.216 nan 8.290 nan 0.000 0.426 150 F N -0.721 119.185 119.950 -0.073 0.000 2.660 150 F HA 0.329 4.856 4.527 0.000 0.000 0.302 150 F C 0.687 176.475 175.800 -0.020 0.000 1.103 150 F CA -0.059 57.916 58.000 -0.040 0.000 1.340 150 F CB -0.468 38.503 39.000 -0.049 0.000 1.048 150 F HN 0.005 nan 8.300 nan 0.000 0.551 151 M N 0.387 120.058 119.600 0.119 0.000 2.513 151 M HA 0.264 4.744 4.480 0.000 0.000 0.291 151 M C 0.352 176.685 176.300 0.055 0.000 1.190 151 M CA -0.992 54.358 55.300 0.083 0.000 0.960 151 M CB 1.054 33.698 32.600 0.074 0.000 1.517 151 M HN -0.077 nan 8.290 nan 0.000 0.499 152 K N 0.509 120.940 120.400 0.052 0.000 2.527 152 K HA 0.168 4.488 4.320 0.000 0.000 0.278 152 K C -2.709 173.922 176.600 0.052 0.000 0.981 152 K CA -1.126 55.191 56.287 0.050 0.000 1.009 152 K CB -0.571 31.960 32.500 0.052 0.000 0.895 152 K HN 0.147 nan 8.250 nan 0.000 0.493 153 P HA -0.099 nan 4.420 nan 0.000 0.263 153 P C 0.612 177.968 177.300 0.092 0.000 1.175 153 P CA 1.504 64.667 63.100 0.104 0.000 0.761 153 P CB 0.485 32.264 31.700 0.132 0.000 0.794 154 G N 1.269 110.066 108.800 -0.005 0.000 2.213 154 G HA2 -0.199 3.761 3.960 0.000 0.000 0.226 154 G HA3 -0.199 3.761 3.960 0.000 0.000 0.226 154 G C 0.267 174.999 174.900 -0.279 0.000 0.992 154 G CA -0.096 44.713 45.100 -0.484 0.000 0.632 154 G HN 0.592 nan 8.290 nan 0.000 0.511 155 T N 2.612 117.124 114.554 -0.069 0.000 2.870 155 T HA 0.524 4.874 4.350 0.000 0.000 0.300 155 T C 0.905 175.635 174.700 0.050 0.000 0.989 155 T CA -0.059 62.041 62.100 -0.001 0.000 1.139 155 T CB 1.101 69.994 68.868 0.043 0.000 0.920 155 T HN 0.334 nan 8.240 nan 0.000 0.537 156 L N 3.335 124.600 121.223 0.070 0.000 2.417 156 L HA 0.340 4.681 4.340 0.000 0.000 0.268 156 L C -0.436 176.575 176.870 0.235 0.000 1.158 156 L CA -0.626 54.288 54.840 0.124 0.000 0.819 156 L CB 0.301 42.430 42.059 0.115 0.000 1.112 156 L HN 0.624 nan 8.230 nan 0.000 0.458 157 Y N 2.912 123.267 120.300 0.091 0.000 2.373 157 Y HA 0.491 5.041 4.550 0.000 0.000 0.327 157 Y C -1.227 174.756 175.900 0.138 0.000 1.036 157 Y CA -1.211 56.967 58.100 0.130 0.000 1.265 157 Y CB 1.153 39.696 38.460 0.139 0.000 1.108 157 Y HN 0.161 nan 8.280 nan 0.000 0.471 158 V N 8.610 128.523 119.914 -0.001 0.000 2.384 158 V HA 0.421 4.541 4.120 0.000 0.000 0.287 158 V C -0.863 175.199 176.094 -0.054 0.000 1.020 158 V CA -0.704 61.518 62.300 -0.130 0.000 0.850 158 V CB 0.685 32.511 31.823 0.004 0.000 0.987 158 V HN 0.631 nan 8.190 nan 0.000 0.436 159 Y N 3.479 123.646 120.300 -0.221 0.000 2.602 159 Y HA 0.839 5.389 4.550 -0.000 0.000 0.342 159 Y C -0.660 175.285 175.900 0.074 0.000 1.029 159 Y CA -1.870 56.204 58.100 -0.043 0.000 1.080 159 Y CB 1.280 39.673 38.460 -0.112 0.000 1.284 159 Y HN 0.432 nan 8.280 nan 0.000 0.485 160 I N 3.646 124.405 120.570 0.315 0.000 2.365 160 I HA 0.387 4.557 4.170 0.000 0.000 0.291 160 I C -0.498 175.715 176.117 0.160 0.000 1.004 160 I CA -0.549 60.790 61.300 0.065 0.000 1.311 160 I CB 1.370 39.354 38.000 -0.027 0.000 1.401 160 I HN 0.668 nan 8.210 nan 0.000 0.491 161 I N 6.015 126.621 120.570 0.060 0.000 2.569 161 I HA 0.262 4.432 4.170 0.000 0.000 0.296 161 I C -0.532 175.607 176.117 0.037 0.000 1.028 161 I CA -0.484 60.846 61.300 0.051 0.000 1.082 161 I CB 1.050 39.137 38.000 0.144 0.000 1.264 161 I HN 0.677 nan 8.210 nan 0.000 0.429 162 Y N 4.854 125.187 120.300 0.055 0.000 4.079 162 Y HA -0.251 4.298 4.550 -0.001 0.000 0.223 162 Y C 1.434 177.286 175.900 -0.080 0.000 1.155 162 Y CA 0.961 59.066 58.100 0.009 0.000 1.805 162 Y CB -1.937 36.562 38.460 0.066 0.000 1.571 162 Y HN 0.944 nan 8.280 nan 0.000 0.654 163 G N 0.636 109.421 108.800 -0.026 0.000 2.296 163 G HA2 -0.341 3.619 3.960 0.000 0.000 0.282 163 G HA3 -0.341 3.619 3.960 0.000 0.000 0.282 163 G C 0.641 175.437 174.900 -0.174 0.000 1.014 163 G CA 1.208 46.259 45.100 -0.082 0.000 0.812 163 G HN 1.067 nan 8.290 nan 0.000 0.508 164 M N -4.208 115.222 119.600 -0.282 0.000 2.156 164 M HA 0.422 4.902 4.480 0.000 0.000 0.435 164 M C -0.320 175.558 176.300 -0.704 0.000 0.936 164 M CA -0.453 54.550 55.300 -0.495 0.000 1.097 164 M CB 0.671 32.936 32.600 -0.558 0.000 2.265 164 M HN 0.088 nan 8.290 nan 0.000 0.772 165 Y N 0.389 120.502 120.300 -0.312 0.000 2.562 165 Y HA 0.737 5.287 4.550 0.001 0.000 0.343 165 Y C -0.895 174.696 175.900 -0.515 0.000 1.025 165 Y CA -1.106 56.800 58.100 -0.324 0.000 1.082 165 Y CB 1.788 40.209 38.460 -0.064 0.000 1.264 165 Y HN -0.034 nan 8.280 nan 0.000 0.478 166 F N 0.434 120.460 119.950 0.128 0.000 2.507 166 F HA 0.612 5.140 4.527 0.002 0.000 0.327 166 F C -0.498 175.179 175.800 -0.206 0.000 1.068 166 F CA -0.848 57.114 58.000 -0.063 0.000 0.965 166 F CB 1.368 40.338 39.000 -0.050 0.000 1.192 166 F HN 0.261 nan 8.300 nan 0.000 0.476 167 C N 3.264 122.406 119.300 -0.264 0.000 2.364 167 C HA 0.513 4.973 4.460 0.000 0.000 0.324 167 C C -0.141 174.611 174.990 -0.398 0.000 1.234 167 C CA -1.012 57.736 59.018 -0.450 0.000 1.417 167 C CB 0.921 28.101 27.740 -0.935 0.000 2.101 167 C HN 0.841 nan 8.230 nan 0.000 0.466 168 M N 5.286 124.757 119.600 -0.216 0.000 2.113 168 M HA 0.363 4.843 4.480 0.000 0.000 0.352 168 M C -0.698 175.553 176.300 -0.082 0.000 1.170 168 M CA 0.528 55.737 55.300 -0.152 0.000 1.053 168 M CB 0.111 32.634 32.600 -0.128 0.000 1.601 168 M HN 0.737 nan 8.290 nan 0.000 0.459 169 N N 4.930 123.606 118.700 -0.040 0.000 2.292 169 N HA 0.575 5.315 4.740 0.000 0.000 0.303 169 N C -1.603 174.009 175.510 0.171 0.000 1.140 169 N CA -0.547 52.560 53.050 0.096 0.000 0.788 169 N CB 2.289 40.855 38.487 0.131 0.000 1.361 169 N HN 0.491 nan 8.380 nan 0.000 0.489 170 I N 0.530 121.250 120.570 0.250 0.000 2.418 170 I HA 0.126 4.296 4.170 0.000 0.000 0.287 170 I C 0.608 176.865 176.117 0.234 0.000 1.008 170 I CA -0.381 61.071 61.300 0.253 0.000 1.104 170 I CB 1.648 39.908 38.000 0.433 0.000 1.264 170 I HN 0.356 nan 8.210 nan 0.000 0.438 171 S N 4.122 119.917 115.700 0.158 0.000 2.549 171 S HA 0.355 4.825 4.470 0.000 0.000 0.286 171 S C 0.390 175.054 174.600 0.108 0.000 1.314 171 S CA -0.114 58.150 58.200 0.106 0.000 1.062 171 S CB 0.180 63.419 63.200 0.064 0.000 0.865 171 S HN 0.770 nan 8.310 nan 0.000 0.498 172 S N 3.958 119.695 115.700 0.060 0.000 2.776 172 S HA 0.461 4.931 4.470 0.000 0.000 0.306 172 S C -0.203 174.399 174.600 0.003 0.000 1.114 172 S CA -0.860 57.358 58.200 0.030 0.000 0.973 172 S CB 0.634 63.821 63.200 -0.022 0.000 1.250 172 S HN 0.880 nan 8.310 nan 0.000 0.549 173 Q N -0.098 119.691 119.800 -0.020 0.000 2.395 173 Q HA 0.426 4.766 4.340 0.000 0.000 0.271 173 Q C 0.221 176.199 176.000 -0.036 0.000 1.026 173 Q CA 0.938 56.727 55.803 -0.022 0.000 0.900 173 Q CB -0.052 28.665 28.738 -0.035 0.000 1.266 173 Q HN 1.509 nan 8.270 nan 0.000 0.430 174 G N 3.490 112.267 108.800 -0.038 0.000 3.391 174 G HA2 -0.161 3.799 3.960 0.000 0.000 0.683 174 G HA3 -0.161 3.799 3.960 0.000 0.000 0.683 174 G C -1.274 173.556 174.900 -0.116 0.000 1.071 174 G CA -0.444 44.620 45.100 -0.058 0.000 0.904 174 G HN 0.787 nan 8.290 nan 0.000 0.452 175 D N 1.047 121.378 120.400 -0.116 0.000 2.426 175 D HA 0.447 5.087 4.640 0.000 0.000 0.261 175 D C 1.470 177.461 176.300 -0.514 0.000 1.245 175 D CA 2.352 56.214 54.000 -0.231 0.000 0.917 175 D CB 0.499 41.285 40.800 -0.022 0.000 1.123 175 D HN 1.679 nan 8.370 nan 0.000 0.508 176 G N 1.393 109.667 108.800 -0.876 0.000 2.253 176 G HA2 -0.074 3.886 3.960 0.000 0.000 0.209 176 G HA3 -0.074 3.886 3.960 0.000 0.000 0.209 176 G C 0.381 175.048 174.900 -0.387 0.000 0.997 176 G CA -0.121 44.434 45.100 -0.909 0.000 0.640 176 G HN 0.808 nan 8.290 nan 0.000 0.496 177 A N -0.297 122.377 122.820 -0.243 0.000 2.303 177 A HA 0.933 5.253 4.320 0.000 0.000 0.317 177 A C 0.596 178.168 177.584 -0.019 0.000 1.149 177 A CA 0.404 52.393 52.037 -0.080 0.000 0.822 177 A CB 0.994 19.964 19.000 -0.051 0.000 1.131 177 A HN 2.149 nan 8.150 nan 0.000 0.493 178 C N -0.878 118.473 119.300 0.085 0.000 3.259 178 C HA 0.776 5.236 4.460 0.000 0.000 0.344 178 C C -1.106 174.020 174.990 0.226 0.000 1.401 178 C CA -0.653 58.449 59.018 0.140 0.000 1.219 178 C CB 0.532 28.368 27.740 0.160 0.000 1.521 178 C HN 0.864 nan 8.230 nan 0.000 0.455 179 V N 1.346 121.413 119.914 0.255 0.000 2.680 179 V HA 0.736 4.856 4.120 0.000 0.000 0.309 179 V C -0.540 175.763 176.094 0.349 0.000 1.052 179 V CA -0.344 62.145 62.300 0.314 0.000 0.908 179 V CB 1.524 33.511 31.823 0.273 0.000 1.001 179 V HN 0.955 nan 8.190 nan 0.000 0.431 180 L N 5.357 126.799 121.223 0.365 0.000 2.322 180 L HA 0.620 4.960 4.340 0.000 0.000 0.281 180 L C -0.742 176.272 176.870 0.242 0.000 1.014 180 L CA -0.006 54.991 54.840 0.262 0.000 0.815 180 L CB 1.337 43.565 42.059 0.282 0.000 1.247 180 L HN 0.536 nan 8.230 nan 0.000 0.421 181 L N 6.108 127.419 121.223 0.147 0.000 2.276 181 L HA 0.485 4.826 4.340 0.000 0.000 0.286 181 L C 0.901 177.814 176.870 0.072 0.000 1.061 181 L CA -0.284 54.620 54.840 0.108 0.000 0.807 181 L CB 1.052 43.123 42.059 0.019 0.000 1.177 181 L HN 0.768 nan 8.230 nan 0.000 0.429 182 R N 2.275 122.830 120.500 0.091 0.000 2.316 182 R HA 0.442 4.782 4.340 0.000 0.000 0.201 182 R C -0.039 176.282 176.300 0.036 0.000 0.888 182 R CA 0.102 56.239 56.100 0.061 0.000 1.041 182 R CB 1.053 31.405 30.300 0.087 0.000 1.115 182 R HN 0.682 nan 8.270 nan 0.000 0.559 183 A N 1.159 124.008 122.820 0.049 0.000 2.566 183 A HA 0.614 4.934 4.320 0.000 0.000 0.297 183 A C -1.450 176.153 177.584 0.031 0.000 1.059 183 A CA -0.667 51.395 52.037 0.042 0.000 0.691 183 A CB 1.310 20.350 19.000 0.066 0.000 1.282 183 A HN 0.038 nan 8.150 nan 0.000 0.401 184 L N 0.882 122.100 121.223 -0.008 0.000 2.354 184 L HA 0.605 4.945 4.340 0.000 0.000 0.264 184 L C 0.139 176.906 176.870 -0.172 0.000 1.008 184 L CA -0.637 54.154 54.840 -0.082 0.000 0.819 184 L CB 2.216 44.197 42.059 -0.130 0.000 1.339 184 L HN 0.875 nan 8.230 nan 0.000 0.420 185 E N 3.177 123.175 120.200 -0.336 0.000 2.046 185 E HA 0.299 4.649 4.350 0.000 0.000 0.279 185 E C -2.429 173.738 176.600 -0.721 0.000 0.989 185 E CA -1.892 53.989 56.400 -0.865 0.000 0.798 185 E CB 1.319 30.551 29.700 -0.780 0.000 1.086 185 E HN 0.217 nan 8.360 nan 0.000 0.399 186 P HA -0.040 nan 4.420 nan 0.000 0.262 186 P C -0.111 176.947 177.300 -0.403 0.000 1.199 186 P CA 0.498 63.317 63.100 -0.468 0.000 0.763 186 P CB 0.544 32.011 31.700 -0.388 0.000 0.790 187 L N 2.089 123.151 121.223 -0.268 0.000 2.547 187 L HA 0.282 4.622 4.340 0.000 0.000 0.218 187 L C 0.676 177.468 176.870 -0.130 0.000 1.048 187 L CA 0.612 55.337 54.840 -0.192 0.000 0.859 187 L CB 0.200 42.160 42.059 -0.165 0.000 1.128 187 L HN 0.316 nan 8.230 nan 0.000 0.483 188 E N -0.739 119.386 120.200 -0.126 0.000 2.321 188 E HA 0.451 4.801 4.350 0.000 0.000 0.281 188 E C -0.361 176.185 176.600 -0.090 0.000 0.910 188 E CA 0.160 56.505 56.400 -0.091 0.000 0.770 188 E CB 2.102 31.757 29.700 -0.075 0.000 1.225 188 E HN 0.147 nan 8.360 nan 0.000 0.417 189 G N 2.678 111.438 108.800 -0.067 0.000 2.134 189 G HA2 -0.231 3.729 3.960 0.000 0.000 0.209 189 G HA3 -0.231 3.729 3.960 0.000 0.000 0.209 189 G C 0.822 175.687 174.900 -0.058 0.000 0.993 189 G CA -0.002 45.062 45.100 -0.060 0.000 0.669 189 G HN 0.479 nan 8.290 nan 0.000 0.519 190 L N -0.021 121.166 121.223 -0.059 0.000 2.021 190 L HA -0.146 4.194 4.340 0.000 0.000 0.215 190 L C 2.753 179.606 176.870 -0.028 0.000 1.074 190 L CA 2.515 57.325 54.840 -0.049 0.000 0.760 190 L CB -0.794 41.242 42.059 -0.039 0.000 0.889 190 L HN 0.313 nan 8.230 nan 0.000 0.433 191 E N -0.396 119.791 120.200 -0.021 0.000 2.077 191 E HA -0.141 4.210 4.350 0.000 0.000 0.193 191 E C 2.159 178.752 176.600 -0.013 0.000 0.989 191 E CA 1.470 57.863 56.400 -0.011 0.000 0.800 191 E CB -0.496 29.200 29.700 -0.008 0.000 0.746 191 E HN 0.431 nan 8.360 nan 0.000 0.452 192 T N 1.248 115.790 114.554 -0.020 0.000 2.788 192 T HA -0.085 4.265 4.350 0.000 0.000 0.268 192 T C 1.980 176.667 174.700 -0.022 0.000 1.044 192 T CA 1.140 63.228 62.100 -0.019 0.000 1.139 192 T CB -0.118 68.735 68.868 -0.025 0.000 0.867 192 T HN 0.113 nan 8.240 nan 0.000 0.454 193 M N 0.234 119.815 119.600 -0.032 0.000 2.132 193 M HA -0.027 4.453 4.480 0.000 0.000 0.263 193 M C 2.564 178.855 176.300 -0.015 0.000 1.065 193 M CA 1.413 56.692 55.300 -0.034 0.000 1.122 193 M CB -0.296 32.273 32.600 -0.051 0.000 1.365 193 M HN 0.053 nan 8.290 nan 0.000 0.411 194 R N 0.269 120.764 120.500 -0.009 0.000 2.083 194 R HA -0.210 4.130 4.340 0.000 0.000 0.237 194 R C 2.231 178.534 176.300 0.006 0.000 1.137 194 R CA 1.892 57.993 56.100 0.003 0.000 0.951 194 R CB -0.249 30.054 30.300 0.006 0.000 0.851 194 R HN 0.436 nan 8.270 nan 0.000 0.434 195 Q N 0.320 120.122 119.800 0.002 0.000 2.030 195 Q HA -0.192 4.148 4.340 0.000 0.000 0.204 195 Q C 2.268 178.274 176.000 0.009 0.000 0.986 195 Q CA 1.794 57.601 55.803 0.006 0.000 0.843 195 Q CB -0.093 28.646 28.738 0.002 0.000 0.904 195 Q HN 0.382 nan 8.270 nan 0.000 0.420 196 L N 0.059 121.285 121.223 0.006 0.000 2.012 196 L HA -0.241 4.099 4.340 0.000 0.000 0.210 196 L C 2.742 179.627 176.870 0.024 0.000 1.073 196 L CA 1.360 56.207 54.840 0.012 0.000 0.748 196 L CB -0.374 41.685 42.059 0.000 0.000 0.891 196 L HN 0.199 nan 8.230 nan 0.000 0.431 197 R N -0.862 119.649 120.500 0.020 0.000 2.092 197 R HA -0.091 4.249 4.340 0.000 0.000 0.231 197 R C 2.438 178.758 176.300 0.034 0.000 1.119 197 R CA 1.487 57.606 56.100 0.030 0.000 0.970 197 R CB -0.374 29.939 30.300 0.020 0.000 0.864 197 R HN 0.314 nan 8.270 nan 0.000 0.440 198 S N -0.149 115.566 115.700 0.025 0.000 2.371 198 S HA -0.121 4.349 4.470 0.000 0.000 0.224 198 S C 1.942 176.558 174.600 0.026 0.000 1.029 198 S CA 1.623 59.838 58.200 0.024 0.000 0.978 198 S CB -0.239 62.972 63.200 0.018 0.000 0.833 198 S HN 0.380 nan 8.310 nan 0.000 0.466 199 T N 1.581 116.151 114.554 0.026 0.000 2.881 199 T HA 0.080 4.430 4.350 0.000 0.000 0.270 199 T C 0.603 175.323 174.700 0.034 0.000 1.068 199 T CA 0.679 62.794 62.100 0.026 0.000 1.131 199 T CB -0.306 68.576 68.868 0.023 0.000 0.871 199 T HN 0.107 nan 8.240 nan 0.000 0.479 207 R N 0.022 120.526 120.500 0.007 0.000 1.172 207 R HA 0.197 4.537 4.340 0.000 0.000 0.424 207 R C -0.697 175.608 176.300 0.008 0.000 1.297 207 R CA 0.271 56.375 56.100 0.006 0.000 0.794 207 R CB -2.340 27.963 30.300 0.005 0.000 2.751 207 R HN 1.838 nan 8.270 nan 0.000 0.511 208 V N 4.493 124.412 119.914 0.008 0.000 2.673 208 V HA 0.594 4.714 4.120 0.000 0.000 0.303 208 V C 0.996 177.097 176.094 0.013 0.000 1.046 208 V CA 0.210 62.516 62.300 0.011 0.000 1.126 208 V CB 0.795 32.624 31.823 0.010 0.000 0.934 208 V HN 0.823 nan 8.190 nan 0.000 0.487 209 L N 6.624 127.857 121.223 0.016 0.000 2.331 209 L HA 0.495 4.836 4.340 0.000 0.000 0.278 209 L C 0.719 177.606 176.870 0.027 0.000 1.106 209 L CA 0.041 54.893 54.840 0.020 0.000 0.824 209 L CB 0.677 42.749 42.059 0.022 0.000 1.142 209 L HN 0.894 nan 8.230 nan 0.000 0.443 210 K N 1.213 121.632 120.400 0.031 0.000 2.087 210 K HA 0.172 4.492 4.320 0.000 0.000 0.255 210 K C 0.533 177.181 176.600 0.080 0.000 0.988 210 K CA -0.508 55.806 56.287 0.044 0.000 0.915 210 K CB 0.388 32.904 32.500 0.027 0.000 1.043 210 K HN 0.636 nan 8.250 nan 0.000 0.457 211 D N 0.599 121.073 120.400 0.125 0.000 2.158 211 D HA -0.172 4.468 4.640 0.000 0.000 0.197 211 D C 1.678 178.191 176.300 0.355 0.000 0.995 211 D CA 0.980 55.111 54.000 0.217 0.000 0.846 211 D CB 0.182 41.162 40.800 0.300 0.000 0.941 211 D HN 0.564 nan 8.370 nan 0.000 0.456 212 R N 1.362 122.022 120.500 0.268 0.000 2.249 212 R HA -0.125 4.215 4.340 0.000 0.000 0.230 212 R C 0.961 177.350 176.300 0.149 0.000 1.121 212 R CA 0.936 57.144 56.100 0.181 0.000 0.997 212 R CB -0.080 30.179 30.300 -0.068 0.000 0.867 212 R HN 0.344 nan 8.270 nan 0.000 0.465 213 E N -0.271 119.993 120.200 0.106 0.000 2.474 213 E HA 0.060 4.410 4.350 0.000 0.000 0.195 213 E C 1.710 178.341 176.600 0.052 0.000 1.039 213 E CA -0.171 56.264 56.400 0.058 0.000 0.881 213 E CB 0.259 29.978 29.700 0.031 0.000 0.970 213 E HN 0.270 nan 8.360 nan 0.000 0.486 214 L N -0.355 120.912 121.223 0.074 0.000 2.007 214 L HA -0.112 4.228 4.340 0.000 0.000 0.205 214 L C 1.663 178.536 176.870 0.005 0.000 1.073 214 L CA 0.948 55.804 54.840 0.028 0.000 0.744 214 L CB -0.067 41.997 42.059 0.009 0.000 0.898 214 L HN 0.258 nan 8.230 nan 0.000 0.435 215 C N -1.049 118.261 119.300 0.015 0.000 3.255 215 C HA 0.132 4.592 4.460 0.000 0.000 0.282 215 C C 1.658 176.661 174.990 0.021 0.000 1.441 215 C CA -0.598 58.413 59.018 -0.012 0.000 1.785 215 C CB -0.807 26.895 27.740 -0.063 0.000 2.583 215 C HN 0.467 nan 8.230 nan 0.000 0.615 216 S N 1.071 116.807 115.700 0.060 0.000 3.870 216 S HA 0.492 4.962 4.470 0.000 0.000 0.198 216 S C 0.350 174.950 174.600 -0.001 0.000 1.336 216 S CA 0.446 58.681 58.200 0.058 0.000 1.049 216 S CB -0.527 62.715 63.200 0.070 0.000 1.412 216 S HN 0.850 nan 8.310 nan 0.000 0.448 217 G N 2.028 110.819 108.800 -0.015 0.000 2.405 217 G HA2 0.412 4.373 3.960 0.000 0.000 0.303 217 G HA3 0.412 4.373 3.960 0.000 0.000 0.303 217 G C -2.608 172.261 174.900 -0.050 0.000 1.644 217 G CA -0.834 44.239 45.100 -0.045 0.000 0.899 217 G HN 0.018 nan 8.290 nan 0.000 0.667 218 P HA -0.105 nan 4.420 nan 0.000 0.216 218 P C 1.567 178.825 177.300 -0.070 0.000 1.153 218 P CA 1.680 64.752 63.100 -0.046 0.000 0.858 218 P CB 0.332 32.014 31.700 -0.031 0.000 0.789 219 S N -0.646 114.987 115.700 -0.111 0.000 2.458 219 S HA 0.050 4.520 4.470 0.000 0.000 0.223 219 S C 1.831 176.382 174.600 -0.080 0.000 1.019 219 S CA 0.528 58.664 58.200 -0.106 0.000 0.937 219 S CB -0.294 62.720 63.200 -0.310 0.000 0.788 219 S HN 0.243 nan 8.310 nan 0.000 0.511 220 K N 1.529 121.862 120.400 -0.112 0.000 2.001 220 K HA -0.089 4.231 4.320 0.000 0.000 0.208 220 K C 2.114 178.692 176.600 -0.036 0.000 1.048 220 K CA 1.471 57.720 56.287 -0.064 0.000 0.932 220 K CB -0.600 31.865 32.500 -0.059 0.000 0.715 220 K HN 0.337 nan 8.250 nan 0.000 0.437 221 L N -0.262 120.932 121.223 -0.049 0.000 2.079 221 L HA -0.153 4.187 4.340 0.000 0.000 0.210 221 L C 2.232 179.056 176.870 -0.078 0.000 1.081 221 L CA 1.576 56.376 54.840 -0.066 0.000 0.752 221 L CB -1.252 40.762 42.059 -0.075 0.000 0.896 221 L HN 0.060 nan 8.230 nan 0.000 0.433 222 C N -0.146 119.122 119.300 -0.052 0.000 2.429 222 C HA -0.112 4.348 4.460 0.000 0.000 0.277 222 C C 2.891 177.867 174.990 -0.024 0.000 1.262 222 C CA 1.135 60.120 59.018 -0.054 0.000 1.733 222 C CB -0.886 26.879 27.740 0.041 0.000 2.010 222 C HN 0.674 nan 8.230 nan 0.000 0.483 223 Q N 0.495 120.322 119.800 0.045 0.000 2.079 223 Q HA -0.094 4.247 4.340 0.000 0.000 0.200 223 Q C 2.507 178.508 176.000 0.001 0.000 0.974 223 Q CA 1.620 57.460 55.803 0.063 0.000 0.840 223 Q CB -0.363 28.437 28.738 0.102 0.000 0.898 223 Q HN 0.724 nan 8.270 nan 0.000 0.430 224 A N 0.931 123.737 122.820 -0.024 0.000 1.972 224 A HA -0.105 4.215 4.320 0.000 0.000 0.219 224 A C 1.781 179.318 177.584 -0.079 0.000 1.169 224 A CA 1.031 53.041 52.037 -0.045 0.000 0.635 224 A CB -0.292 18.676 19.000 -0.054 0.000 0.810 224 A HN 0.280 nan 8.150 nan 0.000 0.446 225 L N -1.509 119.646 121.223 -0.114 0.000 2.700 225 L HA 0.325 4.665 4.340 0.000 0.000 0.234 225 L C 1.127 177.891 176.870 -0.178 0.000 1.156 225 L CA 0.261 55.004 54.840 -0.163 0.000 0.946 225 L CB -0.416 41.509 42.059 -0.223 0.000 1.216 225 L HN 0.497 nan 8.230 nan 0.000 0.493 226 A N 1.220 123.968 122.820 -0.121 0.000 2.610 226 A HA -0.197 4.124 4.320 0.000 0.000 0.299 226 A C 0.143 177.615 177.584 -0.186 0.000 1.487 226 A CA 0.589 52.569 52.037 -0.096 0.000 0.743 226 A CB -1.989 16.990 19.000 -0.035 0.000 1.070 226 A HN 0.261 nan 8.150 nan 0.000 0.439 227 I N 0.591 120.981 120.570 -0.299 0.000 2.392 227 I HA 0.561 4.731 4.170 0.000 0.000 0.295 227 I C 0.384 176.230 176.117 -0.452 0.000 0.985 227 I CA 0.033 61.034 61.300 -0.498 0.000 1.221 227 I CB 1.566 39.259 38.000 -0.513 0.000 1.366 227 I HN 0.839 nan 8.210 nan 0.000 0.467 228 N N 3.439 121.920 118.700 -0.365 0.000 3.277 228 N HA 0.226 4.966 4.740 0.000 0.000 0.278 228 N C 0.141 175.425 175.510 -0.376 0.000 1.544 228 N CA -0.773 51.720 53.050 -0.928 0.000 0.869 228 N CB 0.721 38.684 38.487 -0.873 0.000 1.584 228 N HN 0.142 nan 8.380 nan 0.000 0.564 229 K N -0.108 120.090 120.400 -0.336 0.000 2.286 229 K HA -0.115 4.206 4.320 0.000 0.000 0.203 229 K C 1.287 177.910 176.600 0.038 0.000 1.045 229 K CA 2.035 58.347 56.287 0.041 0.000 0.935 229 K CB -0.667 31.950 32.500 0.196 0.000 0.737 229 K HN 0.603 nan 8.250 nan 0.000 0.460 230 S N -1.117 114.573 115.700 -0.016 0.000 2.474 230 S HA -0.090 4.380 4.470 0.000 0.000 0.235 230 S C 1.673 176.183 174.600 -0.150 0.000 0.997 230 S CA 0.634 58.786 58.200 -0.080 0.000 0.949 230 S CB -0.514 62.599 63.200 -0.145 0.000 0.766 230 S HN 0.268 nan 8.310 nan 0.000 0.517 231 F N 2.053 121.958 119.950 -0.074 0.000 2.789 231 F HA 0.307 4.834 4.527 -0.000 0.000 0.300 231 F C 0.963 176.760 175.800 -0.006 0.000 1.132 231 F CA -0.463 57.508 58.000 -0.049 0.000 1.404 231 F CB -0.239 38.710 39.000 -0.084 0.000 1.114 231 F HN 0.212 nan 8.300 nan 0.000 0.584 232 D N 0.657 121.154 120.400 0.161 0.000 2.458 232 D HA -0.016 4.625 4.640 0.000 0.000 0.243 232 D C 0.504 176.890 176.300 0.145 0.000 1.146 232 D CA 0.807 54.913 54.000 0.177 0.000 0.877 232 D CB 0.403 41.324 40.800 0.201 0.000 1.176 232 D HN 0.267 nan 8.370 nan 0.000 0.461 233 Q N -0.197 119.702 119.800 0.166 0.000 2.424 233 Q HA -0.242 4.098 4.340 0.000 0.000 0.234 233 Q C -0.110 175.937 176.000 0.078 0.000 0.748 233 Q CA 0.766 56.640 55.803 0.118 0.000 1.286 233 Q CB -0.854 27.942 28.738 0.098 0.000 1.494 233 Q HN 0.615 nan 8.270 nan 0.000 0.683 234 R N 0.649 121.197 120.500 0.081 0.000 2.541 234 R HA 0.311 4.651 4.340 0.000 0.000 0.263 234 R C -0.076 176.255 176.300 0.052 0.000 1.112 234 R CA -0.611 55.523 56.100 0.057 0.000 1.170 234 R CB 0.428 30.766 30.300 0.064 0.000 1.167 234 R HN -0.032 nan 8.270 nan 0.000 0.582 235 D N 1.228 121.653 120.400 0.041 0.000 2.349 235 D HA 0.066 4.706 4.640 0.000 0.000 0.232 235 D C 0.854 177.150 176.300 -0.007 0.000 1.071 235 D CA -0.209 53.794 54.000 0.005 0.000 0.832 235 D CB 1.144 41.956 40.800 0.019 0.000 1.086 235 D HN 0.342 nan 8.370 nan 0.000 0.504 236 L N 3.009 124.159 121.223 -0.122 0.000 2.353 236 L HA -0.103 4.238 4.340 0.000 0.000 0.220 236 L C 1.590 178.435 176.870 -0.041 0.000 1.133 236 L CA 1.039 55.798 54.840 -0.136 0.000 0.798 236 L CB -0.022 41.806 42.059 -0.385 0.000 0.922 236 L HN 0.476 nan 8.230 nan 0.000 0.445 237 A N -1.645 121.150 122.820 -0.041 0.000 2.095 237 A HA 0.042 4.362 4.320 0.000 0.000 0.212 237 A C 0.860 178.505 177.584 0.103 0.000 1.162 237 A CA 0.281 52.400 52.037 0.137 0.000 0.753 237 A CB 0.250 19.375 19.000 0.209 0.000 0.840 237 A HN 0.405 nan 8.150 nan 0.000 0.468 238 Q N 0.835 120.691 119.800 0.093 0.000 3.300 238 Q HA 0.299 4.640 4.340 0.000 0.000 0.271 238 Q C -1.820 174.266 176.000 0.143 0.000 0.926 238 Q CA -0.035 55.838 55.803 0.116 0.000 0.788 238 Q CB 0.922 29.712 28.738 0.087 0.000 1.385 238 Q HN 0.528 nan 8.270 nan 0.000 0.424 239 D N 0.715 121.251 120.400 0.226 0.000 2.990 239 D HA 0.137 4.777 4.640 0.000 0.000 0.227 239 D C 0.203 176.735 176.300 0.386 0.000 1.249 239 D CA -0.258 53.884 54.000 0.237 0.000 0.891 239 D CB 1.697 42.624 40.800 0.212 0.000 1.647 239 D HN -0.005 nan 8.370 nan 0.000 0.530 240 E N 1.627 121.985 120.200 0.263 0.000 2.347 240 E HA -0.023 4.327 4.350 0.000 0.000 0.196 240 E C 1.325 178.156 176.600 0.385 0.000 1.008 240 E CA 0.466 57.015 56.400 0.249 0.000 0.852 240 E CB 0.344 30.079 29.700 0.058 0.000 0.783 240 E HN 0.521 nan 8.360 nan 0.000 0.505 241 A N 0.790 123.811 122.820 0.335 0.000 1.997 241 A HA 0.106 4.426 4.320 0.000 0.000 0.212 241 A C 1.090 178.864 177.584 0.316 0.000 1.178 241 A CA 0.565 52.803 52.037 0.335 0.000 0.698 241 A CB 0.377 19.566 19.000 0.315 0.000 0.842 241 A HN 0.062 nan 8.150 nan 0.000 0.458 242 V N -4.270 115.855 119.914 0.353 0.000 2.932 242 V HA 0.790 4.911 4.120 0.000 0.000 0.307 242 V C -1.016 175.234 176.094 0.260 0.000 1.147 242 V CA -0.862 61.508 62.300 0.117 0.000 0.951 242 V CB 0.627 32.463 31.823 0.021 0.000 1.031 242 V HN 0.885 nan 8.190 nan 0.000 0.426 243 W N 3.433 124.726 121.300 -0.011 0.000 3.005 243 W HA 0.871 5.532 4.660 0.001 0.000 0.343 243 W C -2.562 173.927 176.519 -0.050 0.000 1.243 243 W CA -1.229 56.090 57.345 -0.043 0.000 1.186 243 W CB 1.349 30.720 29.460 -0.149 0.000 1.453 243 W HN 0.731 nan 8.180 nan 0.000 0.575 244 L N 2.036 123.414 121.223 0.258 0.000 2.346 244 L HA 0.608 4.948 4.340 0.000 0.000 0.274 244 L C -0.518 176.426 176.870 0.122 0.000 1.007 244 L CA -0.692 54.191 54.840 0.071 0.000 0.818 244 L CB 1.781 43.879 42.059 0.066 0.000 1.284 244 L HN 0.618 nan 8.230 nan 0.000 0.424 245 E N 3.242 123.454 120.200 0.019 0.000 2.277 245 E HA 0.483 4.833 4.350 0.000 0.000 0.266 245 E C -0.872 175.678 176.600 -0.083 0.000 0.901 245 E CA -1.051 55.364 56.400 0.025 0.000 0.782 245 E CB 1.732 31.496 29.700 0.108 0.000 1.228 245 E HN 0.432 nan 8.360 nan 0.000 0.424 246 R N 0.779 121.222 120.500 -0.094 0.000 2.522 246 R HA 0.153 4.493 4.340 0.000 0.000 0.284 246 R C 0.462 176.730 176.300 -0.053 0.000 1.032 246 R CA 0.011 56.051 56.100 -0.100 0.000 1.049 246 R CB 0.395 30.647 30.300 -0.081 0.000 0.956 246 R HN 0.575 nan 8.270 nan 0.000 0.422 247 G N 3.544 112.319 108.800 -0.042 0.000 2.580 247 G HA2 0.318 4.278 3.960 0.000 0.000 0.278 247 G HA3 0.318 4.278 3.960 0.000 0.000 0.278 247 G C -2.200 172.692 174.900 -0.012 0.000 1.212 247 G CA -1.057 44.029 45.100 -0.024 0.000 0.939 247 G HN 0.359 nan 8.290 nan 0.000 0.513 248 P HA 0.174 nan 4.420 nan 0.000 0.271 248 P C 0.847 178.150 177.300 0.005 0.000 1.218 248 P CA -0.737 62.363 63.100 -0.001 0.000 0.780 248 P CB 0.794 32.495 31.700 0.001 0.000 0.901 249 L N 1.094 122.320 121.223 0.005 0.000 1.976 249 L HA -0.201 4.139 4.340 0.000 0.000 0.223 249 L C 0.814 177.691 176.870 0.013 0.000 1.081 249 L CA 1.933 56.777 54.840 0.008 0.000 0.784 249 L CB -1.531 40.532 42.059 0.007 0.000 0.896 249 L HN 0.727 nan 8.230 nan 0.000 0.438 250 E N -0.868 119.341 120.200 0.014 0.000 7.468 250 E HA -0.128 4.222 4.350 0.000 0.000 0.282 250 E C -2.077 174.533 176.600 0.016 0.000 0.816 250 E CA 0.356 56.767 56.400 0.018 0.000 1.479 250 E CB -0.300 29.413 29.700 0.023 0.000 0.915 250 E HN 0.292 nan 8.360 nan 0.000 0.264 251 P HA 0.103 nan 4.420 nan 0.000 0.243 251 P C -0.933 176.375 177.300 0.014 0.000 1.668 251 P CA 0.580 63.688 63.100 0.013 0.000 0.898 251 P CB 0.194 31.901 31.700 0.012 0.000 1.637 252 S N -0.378 115.331 115.700 0.015 0.000 2.400 252 S HA 0.064 4.534 4.470 0.000 0.000 0.329 252 S C -0.792 173.820 174.600 0.019 0.000 0.795 252 S CA -0.654 57.556 58.200 0.016 0.000 0.823 252 S CB 0.134 63.344 63.200 0.017 0.000 1.155 252 S HN -0.100 nan 8.310 nan 0.000 0.473 253 E N 4.765 124.975 120.200 0.016 0.000 2.465 253 E HA 0.227 4.577 4.350 0.000 0.000 0.260 253 E C -1.966 174.648 176.600 0.024 0.000 0.980 253 E CA -1.164 55.247 56.400 0.019 0.000 0.927 253 E CB 0.271 29.979 29.700 0.013 0.000 0.934 253 E HN 0.588 nan 8.360 nan 0.000 0.459 254 P HA 0.032 nan 4.420 nan 0.000 0.264 254 P C -0.827 176.492 177.300 0.033 0.000 1.193 254 P CA -0.124 63.000 63.100 0.041 0.000 0.763 254 P CB 0.573 32.307 31.700 0.057 0.000 0.810 255 A N 3.905 126.743 122.820 0.030 0.000 2.454 255 A HA 0.347 4.668 4.320 0.000 0.000 0.260 255 A C 0.143 177.732 177.584 0.008 0.000 1.106 255 A CA -0.328 51.718 52.037 0.015 0.000 0.780 255 A CB 0.021 19.028 19.000 0.013 0.000 1.044 255 A HN 0.408 nan 8.150 nan 0.000 0.498 256 V N 3.923 123.832 119.914 -0.008 0.000 2.435 256 V HA 0.328 4.448 4.120 0.000 0.000 0.290 256 V C -0.005 176.030 176.094 -0.098 0.000 1.030 256 V CA -0.506 61.778 62.300 -0.027 0.000 0.881 256 V CB 1.630 33.467 31.823 0.023 0.000 0.983 256 V HN 0.620 nan 8.190 nan 0.000 0.445 257 V N 4.189 123.929 119.914 -0.290 0.000 2.394 257 V HA 0.654 4.775 4.120 0.000 0.000 0.282 257 V C 0.491 176.365 176.094 -0.367 0.000 1.031 257 V CA -0.456 61.593 62.300 -0.418 0.000 0.881 257 V CB 1.552 32.887 31.823 -0.814 0.000 0.982 257 V HN 0.981 nan 8.190 nan 0.000 0.451 258 A N 4.620 127.330 122.820 -0.185 0.000 2.252 258 A HA 0.899 5.219 4.320 0.000 0.000 0.309 258 A C 0.160 177.596 177.584 -0.246 0.000 1.285 258 A CA 0.103 52.009 52.037 -0.218 0.000 0.900 258 A CB 0.718 19.695 19.000 -0.037 0.000 1.157 258 A HN 1.250 nan 8.150 nan 0.000 0.536 259 A N 1.712 124.357 122.820 -0.291 0.000 2.524 259 A HA 0.920 5.240 4.320 0.000 0.000 0.286 259 A C 0.233 177.718 177.584 -0.164 0.000 1.203 259 A CA -0.154 51.797 52.037 -0.144 0.000 0.736 259 A CB 0.560 19.568 19.000 0.014 0.000 1.322 259 A HN 2.159 nan 8.150 nan 0.000 0.424 260 A N 0.105 122.873 122.820 -0.086 0.000 2.407 260 A HA 0.583 4.903 4.320 0.000 0.000 0.248 260 A C 0.459 178.009 177.584 -0.058 0.000 1.082 260 A CA -0.212 51.777 52.037 -0.080 0.000 0.785 260 A CB -0.051 18.922 19.000 -0.046 0.000 1.020 260 A HN 0.767 nan 8.150 nan 0.000 0.489 261 R N 0.084 120.548 120.500 -0.060 0.000 2.707 261 R HA 0.406 4.746 4.340 0.000 0.000 0.270 261 R C -0.399 175.921 176.300 0.032 0.000 1.083 261 R CA -0.309 55.782 56.100 -0.014 0.000 1.182 261 R CB 0.309 30.598 30.300 -0.019 0.000 1.084 261 R HN 0.434 nan 8.270 nan 0.000 0.528 262 V N 1.094 121.050 119.914 0.070 0.000 2.567 262 V HA 0.354 4.474 4.120 0.000 0.000 0.289 262 V C 1.090 177.253 176.094 0.115 0.000 1.049 262 V CA 0.151 62.496 62.300 0.075 0.000 0.969 262 V CB 1.205 33.069 31.823 0.067 0.000 0.995 262 V HN 0.968 nan 8.190 nan 0.000 0.471 263 G N 3.626 112.490 108.800 0.106 0.000 2.323 263 G HA2 -0.158 3.802 3.960 0.000 0.000 0.292 263 G HA3 -0.158 3.802 3.960 0.000 0.000 0.292 263 G C 0.209 175.208 174.900 0.165 0.000 1.040 263 G CA 0.459 45.650 45.100 0.151 0.000 0.942 263 G HN 1.740 nan 8.290 nan 0.000 0.506 264 V N -3.031 116.920 119.914 0.062 0.000 2.909 264 V HA 0.675 4.796 4.120 0.000 0.000 0.362 264 V C 1.820 177.767 176.094 -0.244 0.000 1.356 264 V CA 0.841 63.066 62.300 -0.124 0.000 1.195 264 V CB 0.127 31.922 31.823 -0.047 0.000 1.256 264 V HN 0.741 nan 8.190 nan 0.000 0.567 265 G N 1.993 110.755 108.800 -0.063 0.000 2.450 265 G HA2 -0.297 3.664 3.960 0.000 0.000 0.220 265 G HA3 -0.297 3.664 3.960 0.000 0.000 0.220 265 G C 1.143 176.035 174.900 -0.014 0.000 1.130 265 G CA 1.603 46.695 45.100 -0.013 0.000 0.760 265 G HN 1.016 nan 8.290 nan 0.000 0.557 266 H N -0.828 118.300 119.070 0.097 0.000 2.567 266 H HA 0.478 5.035 4.556 0.001 0.000 0.276 266 H C 1.813 177.201 175.328 0.100 0.000 1.016 266 H CA 0.527 56.628 56.048 0.087 0.000 1.186 266 H CB -0.184 29.626 29.762 0.080 0.000 1.351 266 H HN 0.250 nan 8.280 nan 0.000 0.605 267 A N 0.597 123.321 122.820 -0.160 0.000 2.462 267 A HA 0.523 4.844 4.320 0.000 0.000 0.261 267 A C 1.945 179.611 177.584 0.136 0.000 1.323 267 A CA 0.241 52.291 52.037 0.021 0.000 0.913 267 A CB -1.029 17.959 19.000 -0.020 0.000 1.028 267 A HN 0.803 nan 8.150 nan 0.000 0.511 268 G N 0.504 109.365 108.800 0.103 0.000 2.698 268 G HA2 -0.415 3.545 3.960 0.000 0.000 0.337 268 G HA3 -0.415 3.545 3.960 0.000 0.000 0.337 268 G C 1.026 175.979 174.900 0.089 0.000 1.286 268 G CA 0.714 45.876 45.100 0.102 0.000 1.000 268 G HN 0.356 nan 8.290 nan 0.000 0.547 269 E N 0.114 120.371 120.200 0.095 0.000 2.085 269 E HA -0.123 4.227 4.350 0.000 0.000 0.194 269 E C 2.304 178.848 176.600 -0.094 0.000 0.994 269 E CA 1.957 58.341 56.400 -0.028 0.000 0.801 269 E CB -0.265 29.378 29.700 -0.095 0.000 0.743 269 E HN 0.669 nan 8.360 nan 0.000 0.453 270 W N 0.866 122.154 121.300 -0.020 0.000 2.699 270 W HA 0.067 4.727 4.660 0.000 0.000 0.249 270 W C 2.251 178.734 176.519 -0.060 0.000 1.280 270 W CA 0.656 57.980 57.345 -0.034 0.000 1.345 270 W CB -0.358 29.093 29.460 -0.016 0.000 1.128 270 W HN 0.052 nan 8.180 nan 0.000 0.642 271 A N 0.330 123.215 122.820 0.108 0.000 2.019 271 A HA -0.113 4.207 4.320 0.000 0.000 0.219 271 A C 1.984 179.564 177.584 -0.007 0.000 1.164 271 A CA 1.206 53.259 52.037 0.026 0.000 0.644 271 A CB -0.334 18.667 19.000 0.002 0.000 0.805 271 A HN 0.327 nan 8.150 nan 0.000 0.449 272 R N -0.830 119.650 120.500 -0.032 0.000 2.397 272 R HA 0.106 4.447 4.340 0.000 0.000 0.241 272 R C -0.317 175.929 176.300 -0.091 0.000 0.914 272 R CA -0.304 55.761 56.100 -0.058 0.000 1.071 272 R CB 0.342 30.607 30.300 -0.059 0.000 1.116 272 R HN 0.116 nan 8.270 nan 0.000 0.524 273 K N 2.449 122.786 120.400 -0.106 0.000 2.484 273 K HA 0.014 4.334 4.320 0.000 0.000 0.280 273 K C -2.157 174.367 176.600 -0.127 0.000 1.013 273 K CA -1.383 54.821 56.287 -0.138 0.000 1.029 273 K CB 0.348 32.765 32.500 -0.138 0.000 0.902 273 K HN 0.021 nan 8.250 nan 0.000 0.481 274 P HA 0.080 nan 4.420 nan 0.000 0.235 274 P C -0.148 176.955 177.300 -0.328 0.000 1.765 274 P CA 0.152 63.129 63.100 -0.204 0.000 1.034 274 P CB -0.125 31.485 31.700 -0.149 0.000 1.984 275 L N 0.730 121.750 121.223 -0.339 0.000 2.872 275 L HA 0.307 4.647 4.340 0.000 0.000 0.245 275 L C 1.175 177.661 176.870 -0.640 0.000 1.211 275 L CA -0.116 54.502 54.840 -0.369 0.000 1.013 275 L CB 0.047 42.026 42.059 -0.133 0.000 1.326 275 L HN 0.123 nan 8.230 nan 0.000 0.525 276 R N 0.706 120.685 120.500 -0.868 0.000 2.494 276 R HA 0.593 4.934 4.340 0.000 0.000 0.305 276 R C -1.611 174.180 176.300 -0.848 0.000 0.959 276 R CA -0.433 55.332 56.100 -0.559 0.000 0.864 276 R CB 1.223 31.413 30.300 -0.184 0.000 1.159 276 R HN -0.142 nan 8.270 nan 0.000 0.446 277 F N 4.780 124.793 119.950 0.104 0.000 2.556 277 F HA 0.478 5.005 4.527 0.001 0.000 0.314 277 F C -0.720 175.185 175.800 0.176 0.000 1.106 277 F CA -0.810 57.221 58.000 0.051 0.000 0.911 277 F CB 1.553 40.567 39.000 0.024 0.000 1.190 277 F HN 0.481 nan 8.300 nan 0.000 0.448 278 Y N -1.064 119.360 120.300 0.207 0.000 2.670 278 Y HA 0.773 5.324 4.550 0.001 0.000 0.334 278 Y C -1.611 174.367 175.900 0.129 0.000 1.185 278 Y CA -1.988 56.204 58.100 0.152 0.000 1.053 278 Y CB 0.480 39.002 38.460 0.105 0.000 1.298 278 Y HN 0.289 nan 8.280 nan 0.000 0.459 279 V N 3.281 123.414 119.914 0.366 0.000 2.470 279 V HA 0.225 4.346 4.120 0.000 0.000 0.276 279 V C 0.613 176.884 176.094 0.295 0.000 1.040 279 V CA -0.408 62.036 62.300 0.239 0.000 1.008 279 V CB 0.494 32.442 31.823 0.208 0.000 0.990 279 V HN 0.787 nan 8.190 nan 0.000 0.477 280 R N 3.681 124.270 120.500 0.149 0.000 2.522 280 R HA 0.311 4.651 4.340 0.000 0.000 0.284 280 R C 1.364 177.752 176.300 0.146 0.000 1.032 280 R CA 1.085 57.272 56.100 0.144 0.000 1.049 280 R CB 0.056 30.385 30.300 0.048 0.000 0.956 280 R HN 1.100 nan 8.270 nan 0.000 0.422 281 G N 2.218 111.109 108.800 0.152 0.000 2.245 281 G HA2 -0.350 3.610 3.960 0.000 0.000 0.264 281 G HA3 -0.350 3.610 3.960 0.000 0.000 0.264 281 G C 0.163 175.099 174.900 0.060 0.000 0.985 281 G CA 0.535 45.685 45.100 0.083 0.000 0.625 281 G HN 0.746 nan 8.290 nan 0.000 0.536 282 S N 1.815 117.581 115.700 0.111 0.000 2.546 282 S HA 0.409 4.879 4.470 0.000 0.000 0.290 282 S C -0.161 174.406 174.600 -0.055 0.000 1.290 282 S CA 0.043 58.298 58.200 0.091 0.000 1.069 282 S CB 1.155 64.480 63.200 0.208 0.000 0.846 282 S HN 0.316 nan 8.310 nan 0.000 0.495 283 P HA 0.181 nan 4.420 nan 0.000 0.257 283 P C -0.021 176.932 177.300 -0.579 0.000 1.281 283 P CA 0.189 63.013 63.100 -0.460 0.000 0.826 283 P CB -0.124 31.203 31.700 -0.622 0.000 1.237 284 W N -0.383 120.902 121.300 -0.024 0.000 3.107 284 W HA 0.148 4.808 4.660 -0.000 0.000 0.293 284 W C 0.693 177.180 176.519 -0.054 0.000 1.239 284 W CA -0.280 57.046 57.345 -0.032 0.000 1.653 284 W CB -0.341 29.109 29.460 -0.017 0.000 1.068 284 W HN -0.367 nan 8.180 nan 0.000 0.615 285 V N 2.226 122.177 119.914 0.063 0.000 2.872 285 V HA -0.113 4.008 4.120 0.000 0.000 0.307 285 V C 1.573 177.611 176.094 -0.095 0.000 1.072 285 V CA 1.116 63.377 62.300 -0.066 0.000 1.148 285 V CB 1.153 32.789 31.823 -0.312 0.000 0.954 285 V HN 0.250 nan 8.190 nan 0.000 0.490 286 S N 2.975 118.621 115.700 -0.091 0.000 2.377 286 S HA 0.041 4.511 4.470 0.000 0.000 0.223 286 S C 0.427 174.960 174.600 -0.112 0.000 1.030 286 S CA 0.355 58.510 58.200 -0.076 0.000 0.970 286 S CB 0.104 63.275 63.200 -0.047 0.000 0.830 286 S HN 0.492 nan 8.310 nan 0.000 0.473 287 V N 3.174 122.990 119.914 -0.164 0.000 2.525 287 V HA 0.600 4.721 4.120 0.000 0.000 0.299 287 V C -0.112 175.826 176.094 -0.260 0.000 1.034 287 V CA -0.935 61.272 62.300 -0.155 0.000 0.863 287 V CB 1.606 33.377 31.823 -0.086 0.000 0.999 287 V HN 0.452 nan 8.190 nan 0.000 0.423 288 V N 0.306 120.104 119.914 -0.194 0.000 2.863 288 V HA 0.691 4.812 4.120 0.000 0.000 0.307 288 V C -0.259 175.824 176.094 -0.020 0.000 1.061 288 V CA -0.269 61.930 62.300 -0.169 0.000 1.024 288 V CB 1.875 33.646 31.823 -0.087 0.000 1.049 288 V HN 0.853 nan 8.190 nan 0.000 0.471 289 D N 1.770 122.237 120.400 0.112 0.000 2.441 289 D HA 0.316 4.956 4.640 0.000 0.000 0.287 289 D C 1.202 177.556 176.300 0.090 0.000 1.198 289 D CA -0.559 53.502 54.000 0.103 0.000 0.894 289 D CB 0.873 41.757 40.800 0.139 0.000 1.070 289 D HN 0.518 nan 8.370 nan 0.000 0.499 290 R N 0.780 121.311 120.500 0.052 0.000 2.140 290 R HA -0.141 4.200 4.340 0.000 0.000 0.250 290 R C 1.847 178.165 176.300 0.030 0.000 1.150 290 R CA 1.025 57.148 56.100 0.038 0.000 0.966 290 R CB -1.101 29.210 30.300 0.018 0.000 0.869 290 R HN 0.308 nan 8.270 nan 0.000 0.445 291 V N 1.167 121.094 119.914 0.021 0.000 2.237 291 V HA -0.243 3.877 4.120 0.000 0.000 0.245 291 V C 2.592 178.691 176.094 0.008 0.000 1.046 291 V CA 2.016 64.322 62.300 0.010 0.000 1.007 291 V CB -1.109 30.716 31.823 0.003 0.000 0.638 291 V HN 0.380 nan 8.190 nan 0.000 0.445 292 A N -0.494 122.334 122.820 0.014 0.000 1.948 292 A HA -0.305 4.015 4.320 0.000 0.000 0.220 292 A C 2.157 179.736 177.584 -0.009 0.000 1.177 292 A CA 2.211 54.245 52.037 -0.004 0.000 0.636 292 A CB -0.582 18.418 19.000 0.001 0.000 0.815 292 A HN 0.656 nan 8.150 nan 0.000 0.449 293 E N -1.070 119.142 120.200 0.020 0.000 2.110 293 E HA -0.106 4.244 4.350 0.000 0.000 0.193 293 E C 1.859 178.461 176.600 0.003 0.000 0.988 293 E CA 1.211 57.620 56.400 0.016 0.000 0.804 293 E CB -0.174 29.558 29.700 0.053 0.000 0.745 293 E HN 0.731 nan 8.360 nan 0.000 0.458 294 Q N 1.512 121.314 119.800 0.004 0.000 2.823 294 Q HA 0.123 4.463 4.340 0.000 0.000 0.370 294 Q C -0.710 175.285 176.000 -0.008 0.000 1.110 294 Q CA 0.154 55.956 55.803 -0.001 0.000 0.990 294 Q CB -0.091 28.647 28.738 0.001 0.000 1.383 294 Q HN 0.086 nan 8.270 nan 0.000 0.430 295 D N 0.000 120.392 120.400 -0.013 0.000 6.856 295 D HA 0.000 4.640 4.640 0.000 0.000 0.175 295 D CA 0.000 53.989 54.000 -0.018 0.000 0.868 295 D CB 0.000 40.785 40.800 -0.025 0.000 0.688 295 D HN 0.000 nan 8.370 nan 0.000 0.683