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 1ewn_1_A DATA FIRST_RESID 82 DATA SEQUENCE HLTRLGLEFF DQPAVPLARA FLGQVLVRRL PNGTELRGRI VETQAYLGPE DATA SEQUENCE DEAAHSRGGR QTPRNRGMFM KPGTLYVYII YGMYFCMNIS SQGDGACVLL DATA SEQUENCE RALEPLEGLE TMRQLRSTXX XXXXXXVLKD RELCSGPSKL CQALAINKSF DATA SEQUENCE DQRDLAQDEA VWLERGPXXX XXXAVVAAAR VGVGHAGEWA RKPLRFYVRG DATA SEQUENCE SPWVSVVDRV AEQD 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 82 H HA 0.000 nan 4.556 nan 0.000 0.296 82 H C 0.000 175.157 175.328 -0.284 0.000 0.993 82 H CA 0.000 55.771 56.048 -0.462 0.000 1.023 82 H CB 0.000 29.602 29.762 -0.266 0.000 1.292 83 L N 1.179 122.304 121.223 -0.163 0.000 2.285 83 L HA -0.309 4.031 4.340 -0.001 0.000 0.224 83 L C 2.698 179.521 176.870 -0.079 0.000 1.096 83 L CA 3.182 57.962 54.840 -0.099 0.000 0.820 83 L CB -0.828 41.192 42.059 -0.064 0.000 0.899 83 L HN 0.945 nan 8.230 nan 0.000 0.448 84 T N -3.390 111.124 114.554 -0.067 0.000 3.067 84 T HA -0.093 4.257 4.350 -0.001 0.000 0.261 84 T C 1.056 175.746 174.700 -0.018 0.000 1.110 84 T CA -0.224 61.861 62.100 -0.025 0.000 1.113 84 T CB -0.257 68.627 68.868 0.027 0.000 0.917 84 T HN 0.262 nan 8.240 nan 0.000 0.499 85 R N 1.563 122.028 120.500 -0.058 0.000 2.481 85 R HA 0.046 4.385 4.340 -0.001 0.000 0.291 85 R C -0.415 175.895 176.300 0.015 0.000 0.934 85 R CA -0.008 56.093 56.100 0.001 0.000 1.116 85 R CB -0.116 30.096 30.300 -0.147 0.000 0.895 85 R HN 0.416 nan 8.270 nan 0.000 0.410 86 L N 4.212 125.452 121.223 0.028 0.000 2.416 86 L HA 0.198 4.538 4.340 -0.001 0.000 0.272 86 L C 1.223 178.159 176.870 0.109 0.000 1.161 86 L CA 0.093 54.876 54.840 -0.094 0.000 0.845 86 L CB 1.091 42.890 42.059 -0.435 0.000 1.119 86 L HN 0.834 nan 8.230 nan 0.000 0.464 87 G N 1.532 110.393 108.800 0.102 0.000 2.557 87 G HA2 0.300 4.260 3.960 -0.001 0.000 0.302 87 G HA3 0.300 4.260 3.960 -0.001 0.000 0.302 87 G C 0.599 175.699 174.900 0.333 0.000 1.311 87 G CA -0.699 44.526 45.100 0.210 0.000 1.030 87 G HN 0.623 nan 8.290 nan 0.000 0.509 88 L N 0.074 121.483 121.223 0.310 0.000 2.064 88 L HA -0.203 4.136 4.340 -0.001 0.000 0.216 88 L C 2.785 179.819 176.870 0.272 0.000 1.077 88 L CA 3.043 58.078 54.840 0.325 0.000 0.766 88 L CB -0.554 41.616 42.059 0.186 0.000 0.890 88 L HN 0.776 nan 8.230 nan 0.000 0.435 89 E N -0.649 119.659 120.200 0.179 0.000 2.085 89 E HA -0.335 4.014 4.350 -0.001 0.000 0.194 89 E C 2.249 178.916 176.600 0.112 0.000 0.994 89 E CA 1.960 58.434 56.400 0.123 0.000 0.801 89 E CB -1.354 28.401 29.700 0.091 0.000 0.743 89 E HN 0.569 nan 8.360 nan 0.000 0.453 90 F N 1.420 121.330 119.950 -0.066 0.000 2.095 90 F HA -0.133 4.393 4.527 -0.001 0.000 0.298 90 F C 2.032 177.721 175.800 -0.184 0.000 1.104 90 F CA 1.534 59.415 58.000 -0.199 0.000 1.232 90 F CB -0.552 38.206 39.000 -0.404 0.000 0.987 90 F HN -0.081 nan 8.300 nan 0.000 0.475 91 F N -0.194 119.750 119.950 -0.009 0.000 2.407 91 F HA -0.079 4.448 4.527 -0.001 0.000 0.299 91 F C 1.361 177.087 175.800 -0.124 0.000 1.097 91 F CA 0.806 58.747 58.000 -0.099 0.000 1.422 91 F CB -0.582 38.490 39.000 0.121 0.000 1.067 91 F HN -0.147 nan 8.300 nan 0.000 0.539 92 D N 1.852 122.302 120.400 0.084 0.000 2.671 92 D HA 0.050 4.689 4.640 -0.001 0.000 0.228 92 D C -0.363 175.907 176.300 -0.050 0.000 1.102 92 D CA 0.399 54.418 54.000 0.032 0.000 1.044 92 D CB -0.464 40.367 40.800 0.051 0.000 1.113 92 D HN 0.346 nan 8.370 nan 0.000 0.480 93 Q N 1.246 120.983 119.800 -0.106 0.000 2.456 93 Q HA 0.432 4.771 4.340 -0.001 0.000 0.283 93 Q C -2.471 173.452 176.000 -0.129 0.000 1.084 93 Q CA -2.074 53.643 55.803 -0.144 0.000 0.801 93 Q CB 2.657 31.245 28.738 -0.249 0.000 1.434 93 Q HN 0.144 nan 8.270 nan 0.000 0.419 94 P HA -0.047 nan 4.420 nan 0.000 0.270 94 P C -0.075 177.152 177.300 -0.122 0.000 1.223 94 P CA 0.318 63.366 63.100 -0.087 0.000 0.785 94 P CB 0.612 32.275 31.700 -0.061 0.000 0.923 95 A N 2.499 125.270 122.820 -0.081 0.000 1.915 95 A HA -0.211 4.108 4.320 -0.001 0.000 0.220 95 A C 2.246 179.757 177.584 -0.123 0.000 1.198 95 A CA 2.475 54.464 52.037 -0.081 0.000 0.647 95 A CB -1.788 17.210 19.000 -0.003 0.000 0.825 95 A HN 0.382 nan 8.150 nan 0.000 0.456 96 V N 0.307 120.166 119.914 -0.092 0.000 2.261 96 V HA -0.162 3.957 4.120 -0.001 0.000 0.246 96 V C -0.019 175.862 176.094 -0.355 0.000 1.047 96 V CA 2.541 64.743 62.300 -0.163 0.000 1.015 96 V CB -1.493 30.300 31.823 -0.049 0.000 0.642 96 V HN 0.390 nan 8.190 nan 0.000 0.446 97 P HA -0.146 nan 4.420 nan 0.000 0.216 97 P C 2.050 179.125 177.300 -0.376 0.000 1.150 97 P CA 1.378 64.303 63.100 -0.291 0.000 0.837 97 P CB -0.016 31.560 31.700 -0.206 0.000 0.786 98 L N -0.880 120.086 121.223 -0.429 0.000 2.017 98 L HA -0.184 4.155 4.340 -0.001 0.000 0.208 98 L C 2.227 178.598 176.870 -0.833 0.000 1.073 98 L CA 1.972 56.407 54.840 -0.676 0.000 0.745 98 L CB -0.973 40.698 42.059 -0.646 0.000 0.894 98 L HN -0.027 nan 8.230 nan 0.000 0.432 99 A N -0.079 122.398 122.820 -0.572 0.000 1.940 99 A HA -0.237 4.083 4.320 -0.001 0.000 0.219 99 A C 2.252 179.662 177.584 -0.289 0.000 1.176 99 A CA 1.597 53.424 52.037 -0.349 0.000 0.631 99 A CB -0.458 18.496 19.000 -0.077 0.000 0.814 99 A HN 0.422 nan 8.150 nan 0.000 0.446 100 R N -0.722 119.476 120.500 -0.504 0.000 2.090 100 R HA 0.040 4.379 4.340 -0.001 0.000 0.228 100 R C 2.459 178.679 176.300 -0.134 0.000 1.110 100 R CA 1.011 56.879 56.100 -0.386 0.000 0.973 100 R CB -0.426 29.567 30.300 -0.511 0.000 0.869 100 R HN 0.486 nan 8.270 nan 0.000 0.440 101 A N 0.844 123.572 122.820 -0.154 0.000 1.972 101 A HA -0.117 4.202 4.320 -0.001 0.000 0.219 101 A C 1.939 179.722 177.584 0.332 0.000 1.169 101 A CA 1.046 53.113 52.037 0.049 0.000 0.635 101 A CB -0.740 18.228 19.000 -0.052 0.000 0.810 101 A HN 0.280 nan 8.150 nan 0.000 0.446 102 F N 0.138 120.180 119.950 0.152 0.000 2.216 102 F HA -0.018 4.509 4.527 -0.001 0.000 0.300 102 F C 0.533 176.409 175.800 0.128 0.000 1.085 102 F CA -0.310 57.811 58.000 0.201 0.000 1.326 102 F CB -0.213 38.891 39.000 0.173 0.000 1.027 102 F HN 0.047 nan 8.300 nan 0.000 0.497 103 L N 0.753 122.148 121.223 0.288 0.000 2.559 103 L HA 0.039 4.379 4.340 -0.001 0.000 0.274 103 L C 1.316 178.265 176.870 0.131 0.000 1.205 103 L CA 0.821 55.773 54.840 0.186 0.000 0.907 103 L CB -0.118 42.030 42.059 0.148 0.000 1.153 103 L HN 0.450 nan 8.230 nan 0.000 0.490 104 G N 1.358 110.214 108.800 0.095 0.000 2.317 104 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.227 104 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.227 104 G C 0.387 175.299 174.900 0.021 0.000 1.042 104 G CA -0.505 44.626 45.100 0.052 0.000 0.623 104 G HN 0.516 nan 8.290 nan 0.000 0.509 105 Q N 0.316 120.138 119.800 0.036 0.000 2.492 105 Q HA 0.527 4.867 4.340 -0.001 0.000 0.238 105 Q C 0.288 176.258 176.000 -0.050 0.000 1.045 105 Q CA 0.066 55.855 55.803 -0.023 0.000 0.934 105 Q CB 1.319 30.044 28.738 -0.021 0.000 1.276 105 Q HN 0.480 nan 8.270 nan 0.000 0.521 106 V N 2.316 122.185 119.914 -0.076 0.000 2.409 106 V HA 0.206 4.325 4.120 -0.001 0.000 0.291 106 V C -0.407 175.605 176.094 -0.138 0.000 1.020 106 V CA -0.870 61.370 62.300 -0.099 0.000 0.848 106 V CB 1.531 33.302 31.823 -0.088 0.000 0.990 106 V HN 0.557 nan 8.190 nan 0.000 0.430 107 L N 7.290 128.410 121.223 -0.172 0.000 2.290 107 L HA 0.611 4.951 4.340 -0.001 0.000 0.284 107 L C -0.337 176.342 176.870 -0.320 0.000 1.078 107 L CA 0.499 55.203 54.840 -0.227 0.000 0.815 107 L CB 1.327 43.264 42.059 -0.203 0.000 1.162 107 L HN 0.452 nan 8.230 nan 0.000 0.435 108 V N 5.154 124.755 119.914 -0.521 0.000 2.555 108 V HA 0.642 4.761 4.120 -0.001 0.000 0.302 108 V C -0.432 175.202 176.094 -0.766 0.000 1.038 108 V CA -0.807 61.063 62.300 -0.717 0.000 0.887 108 V CB 1.679 32.807 31.823 -1.158 0.000 0.991 108 V HN 0.765 nan 8.190 nan 0.000 0.434 109 R N 3.417 123.604 120.500 -0.520 0.000 2.435 109 R HA 0.467 4.807 4.340 -0.001 0.000 0.308 109 R C -0.572 175.578 176.300 -0.251 0.000 0.975 109 R CA -0.496 55.391 56.100 -0.354 0.000 0.867 109 R CB 0.992 31.140 30.300 -0.254 0.000 1.171 109 R HN 0.756 nan 8.270 nan 0.000 0.470 110 R N 5.705 126.108 120.500 -0.161 0.000 2.202 110 R HA 0.329 4.669 4.340 -0.001 0.000 0.334 110 R C -0.586 175.743 176.300 0.048 0.000 1.036 110 R CA -0.397 55.707 56.100 0.006 0.000 0.878 110 R CB 0.456 30.876 30.300 0.201 0.000 1.067 110 R HN 0.608 nan 8.270 nan 0.000 0.457 111 L N 6.385 127.624 121.223 0.027 0.000 2.456 111 L HA 0.316 4.655 4.340 -0.001 0.000 0.257 111 L C -1.393 175.505 176.870 0.046 0.000 1.162 111 L CA -2.231 52.630 54.840 0.035 0.000 0.808 111 L CB 0.875 42.941 42.059 0.011 0.000 1.136 111 L HN 0.501 nan 8.230 nan 0.000 0.466 112 P HA -0.160 nan 4.420 nan 0.000 0.217 112 P C 0.733 178.051 177.300 0.030 0.000 1.148 112 P CA 1.156 64.278 63.100 0.036 0.000 0.828 112 P CB -0.053 31.665 31.700 0.030 0.000 0.783 113 N N -1.120 117.595 118.700 0.025 0.000 2.571 113 N HA -0.006 4.733 4.740 -0.001 0.000 0.189 113 N C 1.323 176.848 175.510 0.025 0.000 1.154 113 N CA 1.221 54.284 53.050 0.021 0.000 0.907 113 N CB -1.147 37.349 38.487 0.015 0.000 0.977 113 N HN 0.223 nan 8.380 nan 0.000 0.449 114 G N -1.580 107.241 108.800 0.035 0.000 2.217 114 G HA2 -0.281 3.679 3.960 -0.001 0.000 0.246 114 G HA3 -0.281 3.679 3.960 -0.001 0.000 0.246 114 G C 0.230 175.156 174.900 0.044 0.000 0.990 114 G CA 0.479 45.606 45.100 0.045 0.000 0.627 114 G HN 0.505 nan 8.290 nan 0.000 0.522 115 T N 1.541 116.111 114.554 0.027 0.000 2.900 115 T HA 0.483 4.833 4.350 -0.001 0.000 0.307 115 T C 0.093 174.797 174.700 0.006 0.000 1.065 115 T CA 0.438 62.547 62.100 0.014 0.000 1.105 115 T CB 0.958 69.826 68.868 0.000 0.000 0.979 115 T HN 0.397 nan 8.240 nan 0.000 0.544 116 E N 1.869 122.063 120.200 -0.011 0.000 2.199 116 E HA 0.388 4.737 4.350 -0.001 0.000 0.265 116 E C -0.763 175.782 176.600 -0.092 0.000 0.882 116 E CA -0.565 55.803 56.400 -0.054 0.000 0.759 116 E CB 1.692 31.378 29.700 -0.023 0.000 1.148 116 E HN 0.416 nan 8.360 nan 0.000 0.412 117 L N 3.103 124.244 121.223 -0.136 0.000 2.312 117 L HA 0.546 4.885 4.340 -0.001 0.000 0.281 117 L C 0.178 176.936 176.870 -0.187 0.000 1.070 117 L CA -0.532 54.224 54.840 -0.141 0.000 0.805 117 L CB 0.752 42.727 42.059 -0.139 0.000 1.174 117 L HN 0.343 nan 8.230 nan 0.000 0.434 118 R N 1.507 121.908 120.500 -0.164 0.000 2.628 118 R HA 0.724 5.064 4.340 -0.001 0.000 0.288 118 R C -0.548 175.646 176.300 -0.176 0.000 0.980 118 R CA -0.683 55.311 56.100 -0.178 0.000 0.891 118 R CB 2.357 32.571 30.300 -0.143 0.000 1.188 118 R HN 0.807 nan 8.270 nan 0.000 0.450 119 G N 1.621 110.311 108.800 -0.182 0.000 2.701 119 G HA2 0.351 4.310 3.960 -0.001 0.000 0.300 119 G HA3 0.351 4.310 3.960 -0.001 0.000 0.300 119 G C -1.432 173.373 174.900 -0.158 0.000 1.410 119 G CA -0.736 44.254 45.100 -0.183 0.000 1.014 119 G HN 0.426 nan 8.290 nan 0.000 0.509 120 R N 2.710 123.112 120.500 -0.163 0.000 2.234 120 R HA 0.386 4.726 4.340 -0.001 0.000 0.324 120 R C 0.095 176.355 176.300 -0.068 0.000 1.054 120 R CA -0.613 55.420 56.100 -0.110 0.000 0.912 120 R CB 0.412 30.643 30.300 -0.115 0.000 1.030 120 R HN 0.448 nan 8.270 nan 0.000 0.455 121 I N 6.212 126.766 120.570 -0.027 0.000 2.587 121 I HA -0.065 4.104 4.170 -0.001 0.000 0.284 121 I C 1.268 177.437 176.117 0.086 0.000 1.134 121 I CA 0.030 61.346 61.300 0.028 0.000 1.410 121 I CB 1.135 39.163 38.000 0.048 0.000 1.392 121 I HN 0.610 nan 8.210 nan 0.000 0.545 122 V N 1.641 121.623 119.914 0.114 0.000 3.556 122 V HA 0.372 4.491 4.120 -0.001 0.000 0.287 122 V C 0.299 176.528 176.094 0.226 0.000 1.422 122 V CA 0.056 62.458 62.300 0.170 0.000 1.038 122 V CB 0.068 32.006 31.823 0.191 0.000 0.850 122 V HN 0.828 nan 8.190 nan 0.000 0.437 123 E N 1.214 121.537 120.200 0.205 0.000 2.321 123 E HA 0.579 4.929 4.350 -0.001 0.000 0.281 123 E C -1.019 175.719 176.600 0.229 0.000 0.910 123 E CA 0.106 56.649 56.400 0.239 0.000 0.770 123 E CB 2.416 32.215 29.700 0.167 0.000 1.225 123 E HN 0.532 nan 8.360 nan 0.000 0.417 124 T N 0.836 115.560 114.554 0.283 0.000 2.865 124 T HA 0.554 4.904 4.350 -0.001 0.000 0.294 124 T C -0.821 174.044 174.700 0.274 0.000 1.119 124 T CA -0.877 61.402 62.100 0.298 0.000 1.007 124 T CB 1.924 71.018 68.868 0.376 0.000 1.225 124 T HN 0.431 nan 8.240 nan 0.000 0.515 125 Q N 0.062 120.003 119.800 0.236 0.000 2.268 125 Q HA 0.649 4.988 4.340 -0.001 0.000 0.266 125 Q C -1.511 174.523 176.000 0.056 0.000 1.006 125 Q CA -0.872 54.994 55.803 0.104 0.000 0.824 125 Q CB 2.014 30.787 28.738 0.057 0.000 1.306 125 Q HN 1.156 nan 8.270 nan 0.000 0.424 126 A N 3.141 125.950 122.820 -0.019 0.000 2.304 126 A HA 0.695 5.015 4.320 -0.001 0.000 0.301 126 A C -1.653 175.687 177.584 -0.407 0.000 1.132 126 A CA -0.194 51.817 52.037 -0.043 0.000 0.819 126 A CB 0.528 19.604 19.000 0.126 0.000 1.094 126 A HN 0.704 nan 8.150 nan 0.000 0.492 127 Y N 1.261 121.610 120.300 0.082 0.000 2.329 127 Y HA 0.332 4.881 4.550 -0.001 0.000 0.328 127 Y C 0.608 176.507 175.900 -0.003 0.000 0.992 127 Y CA -0.501 57.620 58.100 0.034 0.000 1.151 127 Y CB 1.884 40.348 38.460 0.006 0.000 1.150 127 Y HN 0.528 nan 8.280 nan 0.000 0.450 128 L N 3.174 124.439 121.223 0.070 0.000 2.612 128 L HA 0.344 4.684 4.340 -0.001 0.000 0.230 128 L C 1.140 177.979 176.870 -0.051 0.000 1.140 128 L CA 0.603 55.457 54.840 0.024 0.000 0.896 128 L CB -0.791 41.323 42.059 0.091 0.000 1.065 128 L HN 0.983 nan 8.230 nan 0.000 0.447 129 G N 0.393 109.145 108.800 -0.079 0.000 2.418 129 G HA2 -0.201 3.759 3.960 -0.001 0.000 0.206 129 G HA3 -0.201 3.759 3.960 -0.001 0.000 0.206 129 G C -2.300 172.522 174.900 -0.130 0.000 1.202 129 G CA -0.346 44.681 45.100 -0.121 0.000 1.061 129 G HN -0.023 nan 8.290 nan 0.000 0.563 130 P HA 0.054 nan 4.420 nan 0.000 0.216 130 P C 1.895 179.109 177.300 -0.142 0.000 1.150 130 P CA 3.467 66.533 63.100 -0.056 0.000 0.843 130 P CB -0.177 31.526 31.700 0.006 0.000 0.787 131 E N -0.476 119.608 120.200 -0.193 0.000 2.371 131 E HA -0.092 4.258 4.350 -0.001 0.000 0.194 131 E C 0.919 177.013 176.600 -0.843 0.000 1.012 131 E CA 0.545 56.781 56.400 -0.274 0.000 0.860 131 E CB -0.996 28.665 29.700 -0.065 0.000 0.811 131 E HN 0.182 nan 8.360 nan 0.000 0.502 132 D N 0.843 120.667 120.400 -0.960 0.000 2.374 132 D HA 0.044 4.684 4.640 -0.001 0.000 0.240 132 D C 0.454 176.280 176.300 -0.790 0.000 1.229 132 D CA -0.239 52.905 54.000 -1.427 0.000 0.895 132 D CB 0.815 41.232 40.800 -0.638 0.000 1.046 132 D HN 0.112 nan 8.370 nan 0.000 0.498 133 E N 2.341 122.005 120.200 -0.893 0.000 2.472 133 E HA -0.096 4.254 4.350 -0.001 0.000 0.200 133 E C 1.127 177.694 176.600 -0.056 0.000 1.046 133 E CA 0.257 56.487 56.400 -0.284 0.000 0.871 133 E CB 0.139 29.783 29.700 -0.092 0.000 0.806 133 E HN 0.547 nan 8.360 nan 0.000 0.533 134 A N 0.268 123.093 122.820 0.008 0.000 2.308 134 A HA 0.434 4.754 4.320 -0.001 0.000 0.217 134 A C 1.138 178.847 177.584 0.209 0.000 1.216 134 A CA 0.363 52.500 52.037 0.167 0.000 0.864 134 A CB 0.276 19.431 19.000 0.259 0.000 0.902 134 A HN 0.130 nan 8.150 nan 0.000 0.499 135 A N -1.209 121.682 122.820 0.118 0.000 2.295 135 A HA 0.536 4.855 4.320 -0.001 0.000 0.318 135 A C 0.526 178.133 177.584 0.039 0.000 1.134 135 A CA -0.371 51.693 52.037 0.045 0.000 0.827 135 A CB -0.006 19.039 19.000 0.075 0.000 1.136 135 A HN 0.526 nan 8.150 nan 0.000 0.493 136 H N 0.777 119.762 119.070 -0.142 0.000 2.456 136 H HA -0.108 4.447 4.556 -0.001 0.000 0.296 136 H C 1.749 177.043 175.328 -0.056 0.000 1.079 136 H CA 1.300 57.280 56.048 -0.113 0.000 1.322 136 H CB 0.316 30.005 29.762 -0.122 0.000 1.388 136 H HN 0.729 nan 8.280 nan 0.000 0.538 137 S N 1.113 116.861 115.700 0.080 0.000 2.605 137 S HA -0.000 4.469 4.470 -0.001 0.000 0.217 137 S C 0.759 175.398 174.600 0.064 0.000 0.958 137 S CA -0.676 57.593 58.200 0.115 0.000 0.919 137 S CB -0.269 62.927 63.200 -0.006 0.000 0.780 137 S HN 0.334 nan 8.310 nan 0.000 0.507 138 R N 0.944 121.445 120.500 0.001 0.000 2.698 138 R HA 0.380 4.720 4.340 -0.001 0.000 0.266 138 R C 1.082 177.370 176.300 -0.021 0.000 1.026 138 R CA 0.468 56.537 56.100 -0.051 0.000 1.102 138 R CB -0.729 29.525 30.300 -0.076 0.000 0.978 138 R HN 0.340 nan 8.270 nan 0.000 0.436 139 G N 1.139 109.919 108.800 -0.034 0.000 2.225 139 G HA2 -0.197 3.763 3.960 -0.001 0.000 0.267 139 G HA3 -0.197 3.763 3.960 -0.001 0.000 0.267 139 G C 0.919 175.821 174.900 0.003 0.000 1.024 139 G CA 0.610 45.700 45.100 -0.016 0.000 0.784 139 G HN 1.739 nan 8.290 nan 0.000 0.507 140 G N -1.364 107.459 108.800 0.038 0.000 2.168 140 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.257 140 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.257 140 G C 0.524 175.431 174.900 0.012 0.000 0.997 140 G CA 0.922 46.059 45.100 0.063 0.000 0.708 140 G HN 1.098 nan 8.290 nan 0.000 0.520 141 R N 0.331 120.847 120.500 0.026 0.000 2.458 141 R HA 0.311 4.651 4.340 -0.001 0.000 0.303 141 R C 0.392 176.663 176.300 -0.049 0.000 1.013 141 R CA 0.533 56.618 56.100 -0.024 0.000 1.026 141 R CB 0.420 30.711 30.300 -0.015 0.000 0.948 141 R HN 0.509 nan 8.270 nan 0.000 0.417 142 Q N 2.257 121.927 119.800 -0.217 0.000 2.263 142 Q HA 0.260 4.599 4.340 -0.001 0.000 0.266 142 Q C -1.233 174.610 176.000 -0.261 0.000 1.002 142 Q CA -0.488 55.060 55.803 -0.425 0.000 0.790 142 Q CB 2.011 30.158 28.738 -0.984 0.000 1.272 142 Q HN 0.758 nan 8.270 nan 0.000 0.435 143 T N -0.610 113.841 114.554 -0.172 0.000 2.831 143 T HA 0.587 4.937 4.350 -0.001 0.000 0.287 143 T C -2.194 172.461 174.700 -0.075 0.000 1.070 143 T CA -1.366 60.667 62.100 -0.111 0.000 1.010 143 T CB 1.450 70.274 68.868 -0.073 0.000 1.264 143 T HN 0.376 nan 8.240 nan 0.000 0.532 144 P HA -0.053 nan 4.420 nan 0.000 0.222 144 P C 1.331 178.651 177.300 0.034 0.000 1.147 144 P CA 0.666 63.761 63.100 -0.009 0.000 0.790 144 P CB 0.229 31.927 31.700 -0.003 0.000 0.780 145 R N 1.811 122.337 120.500 0.044 0.000 2.062 145 R HA -0.102 4.238 4.340 -0.001 0.000 0.231 145 R C 1.405 177.813 176.300 0.179 0.000 1.136 145 R CA 1.957 58.132 56.100 0.125 0.000 0.948 145 R CB -0.475 29.894 30.300 0.115 0.000 0.845 145 R HN 0.191 nan 8.270 nan 0.000 0.430 146 N N 0.260 118.969 118.700 0.016 0.000 2.313 146 N HA -0.051 4.688 4.740 -0.001 0.000 0.207 146 N C 1.149 176.545 175.510 -0.189 0.000 1.141 146 N CA -0.009 52.828 53.050 -0.356 0.000 0.830 146 N CB -0.123 38.142 38.487 -0.370 0.000 1.008 146 N HN 0.227 nan 8.380 nan 0.000 0.481 147 R N 0.491 120.986 120.500 -0.008 0.000 2.139 147 R HA -0.097 4.242 4.340 -0.001 0.000 0.243 147 R C 1.875 178.237 176.300 0.104 0.000 1.145 147 R CA 1.660 57.807 56.100 0.078 0.000 0.976 147 R CB -0.758 29.563 30.300 0.035 0.000 0.866 147 R HN 0.373 nan 8.270 nan 0.000 0.449 148 G N 1.040 109.865 108.800 0.041 0.000 2.505 148 G HA2 -0.311 3.648 3.960 -0.001 0.000 0.220 148 G HA3 -0.311 3.648 3.960 -0.001 0.000 0.220 148 G C 1.407 176.309 174.900 0.003 0.000 1.145 148 G CA 1.211 46.353 45.100 0.070 0.000 0.761 148 G HN 0.334 nan 8.290 nan 0.000 0.571 149 M N -0.620 118.883 119.600 -0.163 0.000 2.358 149 M HA 0.120 4.600 4.480 -0.001 0.000 0.264 149 M C 1.441 177.516 176.300 -0.375 0.000 1.064 149 M CA 0.961 56.086 55.300 -0.292 0.000 1.093 149 M CB -0.097 32.172 32.600 -0.551 0.000 1.401 149 M HN 0.216 nan 8.290 nan 0.000 0.440 150 F N -0.748 119.151 119.950 -0.085 0.000 2.727 150 F HA 0.322 4.849 4.527 -0.001 0.000 0.302 150 F C 0.830 176.613 175.800 -0.028 0.000 1.097 150 F CA -0.150 57.818 58.000 -0.052 0.000 1.330 150 F CB -0.160 38.802 39.000 -0.064 0.000 1.084 150 F HN 0.003 nan 8.300 nan 0.000 0.578 151 M N 0.174 119.837 119.600 0.105 0.000 2.527 151 M HA 0.243 4.722 4.480 -0.001 0.000 0.283 151 M C 0.336 176.662 176.300 0.043 0.000 1.188 151 M CA -0.990 54.353 55.300 0.073 0.000 0.941 151 M CB 0.894 33.531 32.600 0.063 0.000 1.498 151 M HN -0.109 nan 8.290 nan 0.000 0.510 152 K N 0.877 121.300 120.400 0.039 0.000 2.524 152 K HA 0.126 4.445 4.320 -0.001 0.000 0.279 152 K C -2.623 173.993 176.600 0.028 0.000 0.993 152 K CA -0.932 55.377 56.287 0.036 0.000 1.030 152 K CB -0.360 32.164 32.500 0.040 0.000 0.891 152 K HN 0.106 nan 8.250 nan 0.000 0.488 153 P HA -0.086 nan 4.420 nan 0.000 0.261 153 P C 0.555 177.861 177.300 0.010 0.000 1.173 153 P CA 1.535 64.674 63.100 0.065 0.000 0.760 153 P CB 0.611 32.380 31.700 0.115 0.000 0.783 154 G N 1.464 110.170 108.800 -0.156 0.000 2.218 154 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.216 154 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.216 154 G C 0.286 174.974 174.900 -0.353 0.000 0.994 154 G CA -0.124 44.560 45.100 -0.694 0.000 0.637 154 G HN 0.578 nan 8.290 nan 0.000 0.505 155 T N 2.434 116.914 114.554 -0.125 0.000 2.901 155 T HA 0.551 4.901 4.350 -0.001 0.000 0.301 155 T C 0.771 175.481 174.700 0.017 0.000 1.012 155 T CA 0.014 62.093 62.100 -0.034 0.000 1.135 155 T CB 1.339 70.216 68.868 0.015 0.000 0.936 155 T HN 0.332 nan 8.240 nan 0.000 0.539 156 L N 2.881 124.137 121.223 0.055 0.000 2.375 156 L HA 0.419 4.758 4.340 -0.001 0.000 0.271 156 L C -0.590 176.413 176.870 0.222 0.000 1.107 156 L CA -0.884 54.025 54.840 0.116 0.000 0.806 156 L CB 0.529 42.653 42.059 0.109 0.000 1.146 156 L HN 0.626 nan 8.230 nan 0.000 0.447 157 Y N 2.842 123.197 120.300 0.093 0.000 2.402 157 Y HA 0.532 5.081 4.550 -0.001 0.000 0.325 157 Y C -1.217 174.782 175.900 0.165 0.000 1.009 157 Y CA -1.195 56.985 58.100 0.135 0.000 1.278 157 Y CB 1.138 39.677 38.460 0.132 0.000 1.105 157 Y HN 0.163 nan 8.280 nan 0.000 0.476 158 V N 8.589 128.526 119.914 0.037 0.000 2.448 158 V HA 0.456 4.575 4.120 -0.001 0.000 0.295 158 V C -0.911 175.189 176.094 0.010 0.000 1.025 158 V CA -0.763 61.494 62.300 -0.072 0.000 0.859 158 V CB 0.822 32.656 31.823 0.017 0.000 0.988 158 V HN 0.656 nan 8.190 nan 0.000 0.431 159 Y N 3.282 123.495 120.300 -0.144 0.000 2.605 159 Y HA 0.841 5.390 4.550 -0.001 0.000 0.343 159 Y C -0.783 175.186 175.900 0.116 0.000 1.036 159 Y CA -1.757 56.340 58.100 -0.005 0.000 1.065 159 Y CB 1.406 39.804 38.460 -0.103 0.000 1.288 159 Y HN 0.441 nan 8.280 nan 0.000 0.481 160 I N 3.724 124.477 120.570 0.305 0.000 2.353 160 I HA 0.400 4.569 4.170 -0.001 0.000 0.293 160 I C -0.500 175.714 176.117 0.161 0.000 0.992 160 I CA -0.564 60.770 61.300 0.056 0.000 1.268 160 I CB 1.389 39.376 38.000 -0.021 0.000 1.387 160 I HN 0.653 nan 8.210 nan 0.000 0.478 161 I N 6.060 126.661 120.570 0.051 0.000 2.569 161 I HA 0.253 4.423 4.170 -0.001 0.000 0.296 161 I C -0.499 175.686 176.117 0.114 0.000 1.028 161 I CA -0.491 60.871 61.300 0.104 0.000 1.082 161 I CB 1.114 39.223 38.000 0.181 0.000 1.264 161 I HN 0.688 nan 8.210 nan 0.000 0.429 162 Y N 4.487 124.825 120.300 0.063 0.000 4.324 162 Y HA -0.244 4.306 4.550 -0.000 0.000 0.224 162 Y C 1.337 177.197 175.900 -0.065 0.000 1.113 162 Y CA 1.032 59.142 58.100 0.018 0.000 1.887 162 Y CB -1.934 36.562 38.460 0.061 0.000 1.602 162 Y HN 0.917 nan 8.280 nan 0.000 0.654 163 G N 0.383 109.183 108.800 -0.000 0.000 2.395 163 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.300 163 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.300 163 G C 0.539 175.347 174.900 -0.153 0.000 0.998 163 G CA 1.018 46.078 45.100 -0.067 0.000 1.046 163 G HN 0.719 nan 8.290 nan 0.000 0.513 164 M N -2.806 116.638 119.600 -0.260 0.000 1.680 164 M HA 0.257 4.737 4.480 -0.001 0.000 0.338 164 M C -0.581 175.289 176.300 -0.717 0.000 0.832 164 M CA 0.058 55.058 55.300 -0.500 0.000 1.132 164 M CB 0.862 33.098 32.600 -0.607 0.000 2.249 164 M HN 0.194 nan 8.290 nan 0.000 0.827 165 Y N -0.442 119.694 120.300 -0.273 0.000 2.602 165 Y HA 0.618 5.168 4.550 -0.001 0.000 0.342 165 Y C -0.878 174.722 175.900 -0.500 0.000 1.029 165 Y CA -1.039 56.868 58.100 -0.321 0.000 1.080 165 Y CB 1.604 40.010 38.460 -0.091 0.000 1.284 165 Y HN -0.078 nan 8.280 nan 0.000 0.485 166 F N 0.118 120.125 119.950 0.094 0.000 2.523 166 F HA 0.661 5.188 4.527 -0.000 0.000 0.329 166 F C -0.458 175.209 175.800 -0.223 0.000 1.061 166 F CA -0.836 57.107 58.000 -0.095 0.000 0.967 166 F CB 1.407 40.358 39.000 -0.081 0.000 1.218 166 F HN 0.260 nan 8.300 nan 0.000 0.480 167 C N 2.772 121.912 119.300 -0.266 0.000 2.482 167 C HA 0.569 5.028 4.460 -0.001 0.000 0.317 167 C C -0.319 174.472 174.990 -0.330 0.000 1.197 167 C CA -1.000 57.781 59.018 -0.396 0.000 1.432 167 C CB 1.263 28.533 27.740 -0.783 0.000 2.062 167 C HN 0.838 nan 8.230 nan 0.000 0.471 168 M N 5.046 124.544 119.600 -0.171 0.000 2.149 168 M HA 0.418 4.898 4.480 -0.001 0.000 0.342 168 M C -0.949 175.335 176.300 -0.025 0.000 1.068 168 M CA 0.272 55.508 55.300 -0.107 0.000 0.991 168 M CB 0.308 32.849 32.600 -0.097 0.000 1.596 168 M HN 0.742 nan 8.290 nan 0.000 0.439 169 N N 4.819 123.531 118.700 0.020 0.000 2.292 169 N HA 0.567 5.307 4.740 -0.001 0.000 0.303 169 N C -1.608 174.016 175.510 0.190 0.000 1.140 169 N CA -0.538 52.602 53.050 0.149 0.000 0.788 169 N CB 2.338 40.957 38.487 0.220 0.000 1.361 169 N HN 0.481 nan 8.380 nan 0.000 0.489 170 I N 0.569 121.286 120.570 0.245 0.000 2.418 170 I HA 0.140 4.309 4.170 -0.001 0.000 0.287 170 I C 0.699 176.941 176.117 0.209 0.000 1.008 170 I CA -0.476 60.957 61.300 0.221 0.000 1.104 170 I CB 1.513 39.715 38.000 0.336 0.000 1.264 170 I HN 0.356 nan 8.210 nan 0.000 0.438 171 S N 4.129 119.902 115.700 0.121 0.000 2.552 171 S HA 0.396 4.866 4.470 -0.001 0.000 0.289 171 S C 0.350 174.995 174.600 0.075 0.000 1.304 171 S CA -0.094 58.147 58.200 0.068 0.000 1.063 171 S CB 0.144 63.358 63.200 0.022 0.000 0.848 171 S HN 0.781 nan 8.310 nan 0.000 0.499 172 S N 3.861 119.582 115.700 0.034 0.000 2.759 172 S HA 0.462 4.932 4.470 -0.001 0.000 0.310 172 S C -0.384 174.210 174.600 -0.010 0.000 1.123 172 S CA -0.903 57.305 58.200 0.014 0.000 0.959 172 S CB 0.860 64.039 63.200 -0.036 0.000 1.172 172 S HN 0.874 nan 8.310 nan 0.000 0.539 173 Q N 0.044 119.830 119.800 -0.022 0.000 2.315 173 Q HA 0.427 4.766 4.340 -0.001 0.000 0.289 173 Q C 0.228 176.209 176.000 -0.031 0.000 1.044 173 Q CA 1.036 56.828 55.803 -0.019 0.000 0.920 173 Q CB -0.219 28.503 28.738 -0.026 0.000 1.214 173 Q HN 1.477 nan 8.270 nan 0.000 0.392 174 G N 3.517 112.301 108.800 -0.026 0.000 3.233 174 G HA2 -0.147 3.812 3.960 -0.001 0.000 0.686 174 G HA3 -0.147 3.812 3.960 -0.001 0.000 0.686 174 G C -1.443 173.407 174.900 -0.083 0.000 1.153 174 G CA -0.598 44.480 45.100 -0.038 0.000 0.853 174 G HN 0.763 nan 8.290 nan 0.000 0.582 175 D N 0.755 121.123 120.400 -0.054 0.000 2.417 175 D HA 0.471 5.110 4.640 -0.001 0.000 0.250 175 D C 1.418 177.467 176.300 -0.419 0.000 1.166 175 D CA 1.930 55.872 54.000 -0.096 0.000 0.881 175 D CB 0.893 41.805 40.800 0.187 0.000 1.164 175 D HN 1.768 nan 8.370 nan 0.000 0.467 176 G N 1.594 109.690 108.800 -1.173 0.000 2.179 176 G HA2 -0.163 3.797 3.960 -0.001 0.000 0.260 176 G HA3 -0.163 3.797 3.960 -0.001 0.000 0.260 176 G C 0.340 174.925 174.900 -0.524 0.000 0.977 176 G CA 0.032 44.327 45.100 -1.342 0.000 0.641 176 G HN 0.813 nan 8.290 nan 0.000 0.533 177 A N -0.478 122.146 122.820 -0.327 0.000 2.305 177 A HA 0.896 5.216 4.320 -0.001 0.000 0.322 177 A C 0.587 178.133 177.584 -0.063 0.000 1.187 177 A CA 0.383 52.345 52.037 -0.126 0.000 0.825 177 A CB 1.029 19.984 19.000 -0.076 0.000 1.164 177 A HN 2.078 nan 8.150 nan 0.000 0.498 178 C N -0.487 118.844 119.300 0.052 0.000 3.314 178 C HA 0.834 5.294 4.460 -0.001 0.000 0.344 178 C C -1.062 174.058 174.990 0.217 0.000 1.461 178 C CA -0.694 58.398 59.018 0.124 0.000 1.249 178 C CB 0.786 28.617 27.740 0.153 0.000 1.632 178 C HN 0.803 nan 8.230 nan 0.000 0.452 179 V N 1.618 121.686 119.914 0.258 0.000 2.531 179 V HA 0.605 4.724 4.120 -0.001 0.000 0.301 179 V C -0.457 175.852 176.094 0.359 0.000 1.034 179 V CA -0.227 62.253 62.300 0.301 0.000 0.865 179 V CB 1.398 33.367 31.823 0.242 0.000 0.995 179 V HN 0.928 nan 8.190 nan 0.000 0.424 180 L N 6.275 127.716 121.223 0.365 0.000 2.292 180 L HA 0.560 4.900 4.340 -0.001 0.000 0.284 180 L C -0.526 176.489 176.870 0.243 0.000 1.065 180 L CA 0.249 55.263 54.840 0.289 0.000 0.806 180 L CB 0.903 43.172 42.059 0.351 0.000 1.175 180 L HN 0.535 nan 8.230 nan 0.000 0.431 181 L N 6.460 127.782 121.223 0.165 0.000 2.276 181 L HA 0.445 4.784 4.340 -0.001 0.000 0.286 181 L C 1.014 177.935 176.870 0.085 0.000 1.061 181 L CA -0.251 54.666 54.840 0.128 0.000 0.807 181 L CB 0.954 43.042 42.059 0.049 0.000 1.177 181 L HN 0.769 nan 8.230 nan 0.000 0.429 182 R N 2.286 122.844 120.500 0.097 0.000 2.279 182 R HA 0.431 4.771 4.340 -0.001 0.000 0.195 182 R C -0.047 176.278 176.300 0.041 0.000 0.905 182 R CA 0.132 56.270 56.100 0.064 0.000 1.044 182 R CB 1.006 31.352 30.300 0.076 0.000 1.056 182 R HN 0.706 nan 8.270 nan 0.000 0.535 183 A N 0.962 123.816 122.820 0.057 0.000 2.577 183 A HA 0.587 4.907 4.320 -0.001 0.000 0.297 183 A C -1.526 176.089 177.584 0.051 0.000 1.060 183 A CA -0.696 51.373 52.037 0.052 0.000 0.697 183 A CB 1.205 20.247 19.000 0.069 0.000 1.281 183 A HN 0.041 nan 8.150 nan 0.000 0.402 184 L N 0.695 121.932 121.223 0.023 0.000 2.354 184 L HA 0.626 4.966 4.340 -0.001 0.000 0.264 184 L C 0.115 176.933 176.870 -0.087 0.000 1.008 184 L CA -0.646 54.174 54.840 -0.034 0.000 0.819 184 L CB 2.230 44.237 42.059 -0.085 0.000 1.339 184 L HN 0.881 nan 8.230 nan 0.000 0.420 185 E N 2.899 122.963 120.200 -0.227 0.000 2.046 185 E HA 0.314 4.663 4.350 -0.001 0.000 0.279 185 E C -2.443 173.809 176.600 -0.579 0.000 0.989 185 E CA -1.885 54.131 56.400 -0.640 0.000 0.798 185 E CB 1.281 30.600 29.700 -0.635 0.000 1.086 185 E HN 0.223 nan 8.360 nan 0.000 0.399 186 P HA -0.035 nan 4.420 nan 0.000 0.264 186 P C -0.144 176.928 177.300 -0.380 0.000 1.193 186 P CA 0.419 63.283 63.100 -0.393 0.000 0.763 186 P CB 0.692 32.205 31.700 -0.313 0.000 0.810 187 L N 1.660 122.733 121.223 -0.250 0.000 2.624 187 L HA 0.290 4.629 4.340 -0.001 0.000 0.222 187 L C 0.705 177.496 176.870 -0.132 0.000 1.046 187 L CA 0.522 55.247 54.840 -0.193 0.000 0.872 187 L CB 0.164 42.125 42.059 -0.163 0.000 1.190 187 L HN 0.335 nan 8.230 nan 0.000 0.487 188 E N -0.514 119.612 120.200 -0.122 0.000 2.343 188 E HA 0.447 4.797 4.350 -0.001 0.000 0.278 188 E C -0.362 176.187 176.600 -0.084 0.000 0.910 188 E CA 0.007 56.354 56.400 -0.088 0.000 0.757 188 E CB 2.301 31.957 29.700 -0.073 0.000 1.218 188 E HN 0.143 nan 8.360 nan 0.000 0.435 189 G N 2.098 110.861 108.800 -0.062 0.000 2.132 189 G HA2 -0.244 3.715 3.960 -0.001 0.000 0.228 189 G HA3 -0.244 3.715 3.960 -0.001 0.000 0.228 189 G C 0.812 175.681 174.900 -0.052 0.000 1.000 189 G CA 0.063 45.131 45.100 -0.054 0.000 0.693 189 G HN 0.448 nan 8.290 nan 0.000 0.515 190 L N 0.035 121.227 121.223 -0.052 0.000 1.997 190 L HA -0.149 4.191 4.340 -0.001 0.000 0.216 190 L C 2.781 179.637 176.870 -0.023 0.000 1.074 190 L CA 2.658 57.474 54.840 -0.041 0.000 0.763 190 L CB -0.899 41.140 42.059 -0.033 0.000 0.890 190 L HN 0.343 nan 8.230 nan 0.000 0.434 191 E N -0.422 119.768 120.200 -0.017 0.000 2.085 191 E HA -0.164 4.185 4.350 -0.001 0.000 0.194 191 E C 2.112 178.706 176.600 -0.010 0.000 0.994 191 E CA 1.640 58.035 56.400 -0.009 0.000 0.801 191 E CB -0.428 29.268 29.700 -0.006 0.000 0.743 191 E HN 0.491 nan 8.360 nan 0.000 0.453 192 T N 1.138 115.682 114.554 -0.017 0.000 2.821 192 T HA -0.071 4.279 4.350 -0.001 0.000 0.267 192 T C 2.017 176.705 174.700 -0.020 0.000 1.046 192 T CA 1.120 63.209 62.100 -0.017 0.000 1.139 192 T CB -0.126 68.728 68.868 -0.023 0.000 0.871 192 T HN 0.123 nan 8.240 nan 0.000 0.454 193 M N 0.435 120.018 119.600 -0.029 0.000 2.117 193 M HA -0.057 4.422 4.480 -0.001 0.000 0.262 193 M C 2.562 178.855 176.300 -0.012 0.000 1.065 193 M CA 1.400 56.682 55.300 -0.030 0.000 1.114 193 M CB -0.320 32.254 32.600 -0.043 0.000 1.361 193 M HN 0.072 nan 8.290 nan 0.000 0.408 194 R N 0.381 120.877 120.500 -0.006 0.000 2.096 194 R HA -0.185 4.155 4.340 -0.001 0.000 0.235 194 R C 2.039 178.342 176.300 0.006 0.000 1.127 194 R CA 1.724 57.827 56.100 0.004 0.000 0.968 194 R CB -0.048 30.256 30.300 0.007 0.000 0.861 194 R HN 0.485 nan 8.270 nan 0.000 0.440 195 Q N 0.009 119.811 119.800 0.003 0.000 2.079 195 Q HA -0.102 4.237 4.340 -0.001 0.000 0.200 195 Q C 2.215 178.221 176.000 0.009 0.000 0.974 195 Q CA 1.252 57.058 55.803 0.006 0.000 0.840 195 Q CB -0.005 28.735 28.738 0.004 0.000 0.898 195 Q HN 0.353 nan 8.270 nan 0.000 0.430 196 L N 0.084 121.310 121.223 0.005 0.000 2.131 196 L HA -0.146 4.193 4.340 -0.001 0.000 0.210 196 L C 1.908 178.791 176.870 0.022 0.000 1.092 196 L CA 1.022 55.868 54.840 0.010 0.000 0.759 196 L CB -0.091 41.965 42.059 -0.005 0.000 0.903 196 L HN 0.077 nan 8.230 nan 0.000 0.435 197 R N -1.117 119.394 120.500 0.018 0.000 2.449 197 R HA 0.111 4.451 4.340 -0.001 0.000 0.262 197 R C 1.259 177.577 176.300 0.030 0.000 1.006 197 R CA -0.102 56.015 56.100 0.028 0.000 1.104 197 R CB 0.287 30.598 30.300 0.019 0.000 1.206 197 R HN 0.132 nan 8.270 nan 0.000 0.538 198 S N -0.159 115.558 115.700 0.027 0.000 2.523 198 S HA 0.201 4.670 4.470 -0.001 0.000 0.217 198 S C 0.694 175.310 174.600 0.027 0.000 0.996 198 S CA 0.746 58.961 58.200 0.024 0.000 0.921 198 S CB 0.915 64.125 63.200 0.018 0.000 0.829 198 S HN 0.716 nan 8.310 nan 0.000 0.495 209 L N 4.014 125.246 121.223 0.014 0.000 2.307 209 L HA 0.813 5.152 4.340 -0.001 0.000 0.284 209 L C 0.787 177.672 176.870 0.026 0.000 1.023 209 L CA -0.773 54.078 54.840 0.017 0.000 0.810 209 L CB 1.517 43.588 42.059 0.019 0.000 1.231 209 L HN 0.933 nan 8.230 nan 0.000 0.423 210 K N 0.958 121.373 120.400 0.025 0.000 2.258 210 K HA 0.080 4.399 4.320 -0.001 0.000 0.264 210 K C 0.635 177.279 176.600 0.074 0.000 1.007 210 K CA -0.274 56.035 56.287 0.036 0.000 0.941 210 K CB 0.130 32.637 32.500 0.013 0.000 0.966 210 K HN 0.694 nan 8.250 nan 0.000 0.480 211 D N 0.568 121.041 120.400 0.122 0.000 2.190 211 D HA -0.160 4.479 4.640 -0.001 0.000 0.200 211 D C 1.754 178.273 176.300 0.366 0.000 0.992 211 D CA 1.334 55.477 54.000 0.238 0.000 0.854 211 D CB 0.185 41.198 40.800 0.354 0.000 0.936 211 D HN 0.564 nan 8.370 nan 0.000 0.462 212 R N 0.904 121.522 120.500 0.196 0.000 2.189 212 R HA -0.047 4.292 4.340 -0.001 0.000 0.223 212 R C 1.500 177.859 176.300 0.099 0.000 1.092 212 R CA 0.806 56.958 56.100 0.087 0.000 0.989 212 R CB 0.017 30.232 30.300 -0.142 0.000 0.876 212 R HN 0.264 nan 8.270 nan 0.000 0.457 213 E N -0.710 119.534 120.200 0.074 0.000 2.474 213 E HA 0.045 4.395 4.350 -0.001 0.000 0.195 213 E C 1.252 177.879 176.600 0.045 0.000 1.039 213 E CA -0.076 56.347 56.400 0.039 0.000 0.881 213 E CB 0.269 29.978 29.700 0.014 0.000 0.970 213 E HN 0.275 nan 8.360 nan 0.000 0.486 214 L N -0.327 120.943 121.223 0.078 0.000 2.005 214 L HA -0.109 4.230 4.340 -0.001 0.000 0.207 214 L C 1.436 178.319 176.870 0.022 0.000 1.072 214 L CA 0.891 55.758 54.840 0.045 0.000 0.744 214 L CB -0.012 42.074 42.059 0.044 0.000 0.895 214 L HN 0.256 nan 8.230 nan 0.000 0.433 215 C N -0.738 118.588 119.300 0.044 0.000 3.101 215 C HA 0.162 4.621 4.460 -0.001 0.000 0.253 215 C C 1.402 176.416 174.990 0.039 0.000 1.754 215 C CA -0.710 58.316 59.018 0.014 0.000 1.756 215 C CB -0.856 26.872 27.740 -0.021 0.000 3.227 215 C HN 0.412 nan 8.230 nan 0.000 0.483 216 S N 0.632 116.363 115.700 0.052 0.000 3.697 216 S HA 0.563 5.033 4.470 -0.001 0.000 0.207 216 S C 0.295 174.890 174.600 -0.009 0.000 1.459 216 S CA 0.143 58.369 58.200 0.042 0.000 1.122 216 S CB 0.009 63.234 63.200 0.042 0.000 1.311 216 S HN 0.838 nan 8.310 nan 0.000 0.487 217 G N 1.850 110.639 108.800 -0.019 0.000 2.404 217 G HA2 0.448 4.407 3.960 -0.001 0.000 0.298 217 G HA3 0.448 4.407 3.960 -0.001 0.000 0.298 217 G C -2.804 172.068 174.900 -0.047 0.000 1.577 217 G CA -0.951 44.122 45.100 -0.046 0.000 0.847 217 G HN -0.011 nan 8.290 nan 0.000 0.598 218 P HA -0.071 nan 4.420 nan 0.000 0.216 218 P C 1.589 178.849 177.300 -0.066 0.000 1.150 218 P CA 1.555 64.631 63.100 -0.040 0.000 0.837 218 P CB 0.335 32.022 31.700 -0.022 0.000 0.786 219 S N -0.350 115.285 115.700 -0.107 0.000 2.446 219 S HA 0.031 4.501 4.470 -0.001 0.000 0.225 219 S C 1.848 176.391 174.600 -0.095 0.000 1.016 219 S CA 0.640 58.773 58.200 -0.111 0.000 0.943 219 S CB -0.349 62.678 63.200 -0.288 0.000 0.786 219 S HN 0.246 nan 8.310 nan 0.000 0.508 220 K N 1.435 121.760 120.400 -0.125 0.000 2.026 220 K HA -0.103 4.216 4.320 -0.001 0.000 0.208 220 K C 2.144 178.717 176.600 -0.044 0.000 1.048 220 K CA 1.481 57.721 56.287 -0.080 0.000 0.929 220 K CB -0.577 31.880 32.500 -0.072 0.000 0.713 220 K HN 0.351 nan 8.250 nan 0.000 0.439 221 L N -0.415 120.778 121.223 -0.050 0.000 2.083 221 L HA -0.106 4.233 4.340 -0.001 0.000 0.209 221 L C 2.211 179.033 176.870 -0.081 0.000 1.083 221 L CA 1.540 56.343 54.840 -0.061 0.000 0.752 221 L CB -1.175 40.847 42.059 -0.061 0.000 0.899 221 L HN 0.039 nan 8.230 nan 0.000 0.433 222 C N -0.393 118.868 119.300 -0.064 0.000 2.429 222 C HA -0.144 4.316 4.460 -0.001 0.000 0.277 222 C C 2.926 177.884 174.990 -0.053 0.000 1.262 222 C CA 1.278 60.247 59.018 -0.082 0.000 1.733 222 C CB -0.877 26.864 27.740 0.002 0.000 2.010 222 C HN 0.743 nan 8.230 nan 0.000 0.483 223 Q N 0.533 120.347 119.800 0.023 0.000 2.046 223 Q HA -0.135 4.204 4.340 -0.001 0.000 0.200 223 Q C 2.298 178.291 176.000 -0.012 0.000 0.975 223 Q CA 1.759 57.592 55.803 0.049 0.000 0.836 223 Q CB -0.265 28.524 28.738 0.085 0.000 0.896 223 Q HN 0.657 nan 8.270 nan 0.000 0.428 224 A N 0.168 122.969 122.820 -0.033 0.000 2.070 224 A HA -0.081 4.239 4.320 -0.001 0.000 0.220 224 A C 1.561 179.094 177.584 -0.085 0.000 1.159 224 A CA 0.916 52.923 52.037 -0.049 0.000 0.656 224 A CB -0.218 18.752 19.000 -0.050 0.000 0.800 224 A HN 0.432 nan 8.150 nan 0.000 0.453 225 L N -1.910 119.239 121.223 -0.125 0.000 2.769 225 L HA 0.358 4.697 4.340 -0.001 0.000 0.240 225 L C 1.142 177.883 176.870 -0.216 0.000 1.163 225 L CA 0.240 54.973 54.840 -0.178 0.000 0.962 225 L CB -0.175 41.746 42.059 -0.229 0.000 1.258 225 L HN 0.444 nan 8.230 nan 0.000 0.513 226 A N 1.086 123.808 122.820 -0.163 0.000 2.791 226 A HA -0.194 4.125 4.320 -0.001 0.000 0.292 226 A C 0.146 177.530 177.584 -0.334 0.000 1.487 226 A CA 0.549 52.493 52.037 -0.154 0.000 0.760 226 A CB -2.035 16.918 19.000 -0.079 0.000 1.031 226 A HN 0.242 nan 8.150 nan 0.000 0.503 227 I N 1.324 121.624 120.570 -0.450 0.000 2.353 227 I HA 0.412 4.582 4.170 -0.001 0.000 0.293 227 I C 0.666 176.372 176.117 -0.684 0.000 0.992 227 I CA 0.108 60.945 61.300 -0.772 0.000 1.268 227 I CB 0.930 38.539 38.000 -0.652 0.000 1.387 227 I HN 0.805 nan 8.210 nan 0.000 0.478 228 N N 3.874 122.195 118.700 -0.632 0.000 3.418 228 N HA 0.296 5.035 4.740 -0.001 0.000 0.316 228 N C 0.269 175.464 175.510 -0.526 0.000 1.601 228 N CA -0.684 51.658 53.050 -1.181 0.000 0.805 228 N CB 1.224 39.231 38.487 -0.800 0.000 1.873 228 N HN 0.076 nan 8.380 nan 0.000 0.615 229 K N 0.549 120.711 120.400 -0.397 0.000 2.281 229 K HA -0.068 4.251 4.320 -0.001 0.000 0.203 229 K C 1.802 178.433 176.600 0.051 0.000 1.046 229 K CA 1.850 58.151 56.287 0.024 0.000 0.938 229 K CB -0.468 32.151 32.500 0.198 0.000 0.737 229 K HN 0.571 nan 8.250 nan 0.000 0.458 230 S N -1.018 114.699 115.700 0.028 0.000 2.515 230 S HA -0.063 4.406 4.470 -0.001 0.000 0.231 230 S C 1.502 176.011 174.600 -0.151 0.000 0.987 230 S CA 0.428 58.596 58.200 -0.052 0.000 0.936 230 S CB -0.476 62.657 63.200 -0.113 0.000 0.766 230 S HN 0.226 nan 8.310 nan 0.000 0.528 231 F N 1.862 121.762 119.950 -0.084 0.000 2.743 231 F HA 0.343 4.869 4.527 -0.001 0.000 0.297 231 F C 1.005 176.795 175.800 -0.017 0.000 1.131 231 F CA -0.737 57.227 58.000 -0.060 0.000 1.426 231 F CB -0.371 38.569 39.000 -0.100 0.000 1.116 231 F HN 0.171 nan 8.300 nan 0.000 0.583 232 D N 0.791 121.276 120.400 0.143 0.000 2.493 232 D HA -0.035 4.604 4.640 -0.001 0.000 0.240 232 D C 0.589 176.959 176.300 0.116 0.000 1.142 232 D CA 0.864 54.955 54.000 0.152 0.000 0.872 232 D CB 0.439 41.341 40.800 0.169 0.000 1.173 232 D HN 0.254 nan 8.370 nan 0.000 0.467 233 Q N -0.107 119.774 119.800 0.136 0.000 2.460 233 Q HA -0.260 4.079 4.340 -0.001 0.000 0.248 233 Q C -0.248 175.783 176.000 0.053 0.000 0.847 233 Q CA 0.857 56.717 55.803 0.094 0.000 1.214 233 Q CB -0.724 28.064 28.738 0.083 0.000 1.523 233 Q HN 0.563 nan 8.270 nan 0.000 0.602 234 R N 0.726 121.255 120.500 0.049 0.000 2.543 234 R HA 0.288 4.628 4.340 -0.001 0.000 0.268 234 R C -0.187 176.129 176.300 0.025 0.000 1.067 234 R CA -0.590 55.523 56.100 0.022 0.000 1.142 234 R CB 0.545 30.850 30.300 0.009 0.000 1.110 234 R HN -0.020 nan 8.270 nan 0.000 0.549 235 D N 1.580 121.989 120.400 0.015 0.000 2.329 235 D HA 0.044 4.683 4.640 -0.001 0.000 0.232 235 D C 0.633 176.935 176.300 0.003 0.000 1.088 235 D CA -0.452 53.543 54.000 -0.008 0.000 0.835 235 D CB 1.169 41.973 40.800 0.006 0.000 1.078 235 D HN 0.216 nan 8.370 nan 0.000 0.495 236 L N 4.330 125.505 121.223 -0.080 0.000 2.191 236 L HA 0.009 4.349 4.340 -0.001 0.000 0.212 236 L C 1.894 178.844 176.870 0.133 0.000 1.103 236 L CA 1.823 56.653 54.840 -0.017 0.000 0.769 236 L CB -0.489 41.437 42.059 -0.223 0.000 0.908 236 L HN 0.586 nan 8.230 nan 0.000 0.438 237 A N -1.724 121.155 122.820 0.098 0.000 2.123 237 A HA 0.261 4.580 4.320 -0.001 0.000 0.214 237 A C 1.499 179.162 177.584 0.131 0.000 1.152 237 A CA 1.066 53.243 52.037 0.233 0.000 0.728 237 A CB -0.455 18.713 19.000 0.281 0.000 0.814 237 A HN 0.486 nan 8.150 nan 0.000 0.464 238 Q N 0.068 119.921 119.800 0.088 0.000 2.632 238 Q HA 0.495 4.835 4.340 -0.001 0.000 0.352 238 Q C -0.975 175.056 176.000 0.052 0.000 0.821 238 Q CA 0.124 55.958 55.803 0.052 0.000 1.060 238 Q CB -0.421 28.338 28.738 0.036 0.000 1.429 238 Q HN 0.611 nan 8.270 nan 0.000 0.391 239 D N -1.125 119.331 120.400 0.094 0.000 2.646 239 D HA 0.553 5.192 4.640 -0.001 0.000 0.245 239 D C 1.148 177.542 176.300 0.157 0.000 1.099 239 D CA 0.570 54.633 54.000 0.106 0.000 0.849 239 D CB 1.934 42.811 40.800 0.128 0.000 1.448 239 D HN 0.188 nan 8.370 nan 0.000 0.489 240 E N 1.669 121.936 120.200 0.112 0.000 2.285 240 E HA 0.090 4.440 4.350 -0.001 0.000 0.194 240 E C 1.476 178.255 176.600 0.299 0.000 0.997 240 E CA 1.240 57.722 56.400 0.136 0.000 0.845 240 E CB -0.236 29.500 29.700 0.061 0.000 0.782 240 E HN 0.513 nan 8.360 nan 0.000 0.491 241 A N -0.812 122.170 122.820 0.271 0.000 2.252 241 A HA 0.560 4.880 4.320 -0.001 0.000 0.213 241 A C 0.830 178.584 177.584 0.284 0.000 1.188 241 A CA 0.856 53.065 52.037 0.285 0.000 0.863 241 A CB 0.617 19.734 19.000 0.195 0.000 0.893 241 A HN 0.763 nan 8.150 nan 0.000 0.495 242 V N -0.438 119.690 119.914 0.356 0.000 2.969 242 V HA 0.707 4.826 4.120 -0.001 0.000 0.304 242 V C -2.070 174.231 176.094 0.345 0.000 1.192 242 V CA -0.540 61.849 62.300 0.148 0.000 0.962 242 V CB 1.926 33.852 31.823 0.171 0.000 1.045 242 V HN 0.880 nan 8.190 nan 0.000 0.428 243 W N 4.908 126.237 121.300 0.048 0.000 2.926 243 W HA 0.729 5.389 4.660 -0.000 0.000 0.361 243 W C -2.634 173.912 176.519 0.045 0.000 1.195 243 W CA -1.074 56.310 57.345 0.065 0.000 1.177 243 W CB 0.955 30.453 29.460 0.063 0.000 1.453 243 W HN 0.671 nan 8.180 nan 0.000 0.571 244 L N 2.188 123.617 121.223 0.342 0.000 2.346 244 L HA 0.588 4.928 4.340 -0.001 0.000 0.276 244 L C -0.424 176.563 176.870 0.195 0.000 1.006 244 L CA -0.739 54.188 54.840 0.144 0.000 0.817 244 L CB 1.696 43.839 42.059 0.139 0.000 1.272 244 L HN 0.544 nan 8.230 nan 0.000 0.421 245 E N 2.610 122.858 120.200 0.081 0.000 2.207 245 E HA 0.406 4.756 4.350 -0.001 0.000 0.270 245 E C -0.856 175.702 176.600 -0.069 0.000 0.927 245 E CA -1.280 55.159 56.400 0.064 0.000 0.799 245 E CB 1.757 31.523 29.700 0.111 0.000 1.172 245 E HN 0.353 nan 8.360 nan 0.000 0.404 246 R N 1.214 121.652 120.500 -0.105 0.000 2.638 246 R HA -0.050 4.290 4.340 -0.001 0.000 0.268 246 R C 1.055 177.299 176.300 -0.093 0.000 1.006 246 R CA 1.184 57.194 56.100 -0.150 0.000 1.088 246 R CB -0.263 29.963 30.300 -0.123 0.000 0.950 246 R HN 0.751 nan 8.270 nan 0.000 0.419 247 G N 5.188 113.933 108.800 -0.092 0.000 3.847 247 G HA2 -0.313 3.646 3.960 -0.001 0.000 0.224 247 G HA3 -0.313 3.646 3.960 -0.001 0.000 0.224 247 G C -1.366 173.514 174.900 -0.034 0.000 0.934 247 G CA 0.701 45.773 45.100 -0.046 0.000 0.728 247 G HN 0.690 nan 8.290 nan 0.000 1.367 256 V N 2.304 122.205 119.914 -0.022 0.000 2.472 256 V HA 0.593 4.712 4.120 -0.001 0.000 0.290 256 V C 0.085 176.117 176.094 -0.104 0.000 1.037 256 V CA -0.640 61.638 62.300 -0.037 0.000 0.908 256 V CB 1.652 33.483 31.823 0.014 0.000 0.985 256 V HN 0.749 nan 8.190 nan 0.000 0.454 257 V N 3.773 123.516 119.914 -0.284 0.000 2.398 257 V HA 0.719 4.839 4.120 -0.001 0.000 0.286 257 V C 0.417 176.331 176.094 -0.300 0.000 1.026 257 V CA -0.505 61.548 62.300 -0.412 0.000 0.868 257 V CB 1.558 32.820 31.823 -0.935 0.000 0.982 257 V HN 0.995 nan 8.190 nan 0.000 0.443 258 A N 4.248 126.983 122.820 -0.141 0.000 2.276 258 A HA 0.941 5.260 4.320 -0.001 0.000 0.316 258 A C 0.072 177.532 177.584 -0.208 0.000 1.229 258 A CA 0.045 51.975 52.037 -0.179 0.000 0.851 258 A CB 0.938 19.940 19.000 0.005 0.000 1.165 258 A HN 1.356 nan 8.150 nan 0.000 0.513 259 A N 1.477 124.141 122.820 -0.259 0.000 2.564 259 A HA 0.893 5.212 4.320 -0.001 0.000 0.288 259 A C 0.187 177.673 177.584 -0.163 0.000 1.164 259 A CA -0.152 51.810 52.037 -0.125 0.000 0.712 259 A CB 0.520 19.544 19.000 0.040 0.000 1.303 259 A HN 2.299 nan 8.150 nan 0.000 0.418 260 A N 0.264 123.024 122.820 -0.099 0.000 2.483 260 A HA 0.527 4.847 4.320 -0.001 0.000 0.238 260 A C 0.517 178.044 177.584 -0.094 0.000 1.070 260 A CA 0.052 52.027 52.037 -0.103 0.000 0.770 260 A CB -0.122 18.829 19.000 -0.080 0.000 1.008 260 A HN 0.771 nan 8.150 nan 0.000 0.497 261 R N 0.232 120.673 120.500 -0.098 0.000 2.679 261 R HA 0.413 4.753 4.340 -0.001 0.000 0.269 261 R C -0.504 175.781 176.300 -0.024 0.000 1.076 261 R CA -0.362 55.697 56.100 -0.069 0.000 1.160 261 R CB 0.504 30.757 30.300 -0.077 0.000 1.054 261 R HN 0.424 nan 8.270 nan 0.000 0.507 262 V N 1.466 121.387 119.914 0.012 0.000 2.509 262 V HA 0.413 4.533 4.120 -0.001 0.000 0.284 262 V C 1.127 177.268 176.094 0.078 0.000 1.047 262 V CA 0.736 63.056 62.300 0.033 0.000 0.952 262 V CB 1.251 33.092 31.823 0.030 0.000 0.988 262 V HN 1.018 nan 8.190 nan 0.000 0.469 263 G N 3.444 112.293 108.800 0.082 0.000 2.143 263 G HA2 -0.201 3.758 3.960 -0.001 0.000 0.249 263 G HA3 -0.201 3.758 3.960 -0.001 0.000 0.249 263 G C 0.475 175.450 174.900 0.125 0.000 0.981 263 G CA 0.496 45.669 45.100 0.122 0.000 0.665 263 G HN 1.448 nan 8.290 nan 0.000 0.528 264 V N -2.051 117.912 119.914 0.082 0.000 3.608 264 V HA 0.616 4.736 4.120 -0.001 0.000 0.269 264 V C 1.611 177.740 176.094 0.058 0.000 1.245 264 V CA 0.846 63.196 62.300 0.083 0.000 1.138 264 V CB -0.371 31.487 31.823 0.058 0.000 0.841 264 V HN 2.311 nan 8.190 nan 0.000 0.451 265 G N 0.644 109.473 108.800 0.049 0.000 2.795 265 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.664 265 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.664 265 G C -0.480 174.410 174.900 -0.016 0.000 1.381 265 G CA 0.186 45.351 45.100 0.108 0.000 0.853 265 G HN 0.721 nan 8.290 nan 0.000 0.545 266 H N 0.102 119.204 119.070 0.054 0.000 2.467 266 H HA 0.633 5.188 4.556 -0.000 0.000 0.275 266 H C 0.873 176.226 175.328 0.042 0.000 1.131 266 H CA 0.810 56.884 56.048 0.043 0.000 0.989 266 H CB 0.546 30.328 29.762 0.033 0.000 1.696 266 H HN 0.992 nan 8.280 nan 0.000 0.574 267 A N 0.223 123.111 122.820 0.112 0.000 2.449 267 A HA 0.741 5.060 4.320 -0.001 0.000 0.302 267 A C 0.196 177.830 177.584 0.083 0.000 1.048 267 A CA -0.307 51.785 52.037 0.092 0.000 0.708 267 A CB 1.044 20.098 19.000 0.089 0.000 1.274 267 A HN 0.545 nan 8.150 nan 0.000 0.410 268 G N -0.413 108.431 108.800 0.074 0.000 2.675 268 G HA2 0.425 4.384 3.960 -0.001 0.000 0.686 268 G HA3 0.425 4.384 3.960 -0.001 0.000 0.686 268 G C 0.337 175.273 174.900 0.059 0.000 1.215 268 G CA 0.493 45.647 45.100 0.090 0.000 0.777 268 G HN 1.845 nan 8.290 nan 0.000 0.638 269 E N -0.105 120.115 120.200 0.032 0.000 2.051 269 E HA -0.079 4.270 4.350 -0.001 0.000 0.192 269 E C 2.165 178.660 176.600 -0.174 0.000 0.991 269 E CA 2.195 58.529 56.400 -0.110 0.000 0.799 269 E CB -0.604 28.972 29.700 -0.208 0.000 0.748 269 E HN 0.884 nan 8.360 nan 0.000 0.449 270 W N 0.387 121.688 121.300 0.001 0.000 2.392 270 W HA 0.136 4.795 4.660 -0.001 0.000 0.279 270 W C 2.760 179.267 176.519 -0.019 0.000 1.225 270 W CA 1.369 58.712 57.345 -0.003 0.000 1.233 270 W CB 0.025 29.496 29.460 0.019 0.000 1.122 270 W HN 0.439 nan 8.180 nan 0.000 0.561 271 A N 0.455 123.368 122.820 0.155 0.000 2.015 271 A HA -0.115 4.205 4.320 -0.001 0.000 0.219 271 A C 1.914 179.484 177.584 -0.024 0.000 1.163 271 A CA 1.180 53.254 52.037 0.060 0.000 0.646 271 A CB -0.450 18.563 19.000 0.023 0.000 0.806 271 A HN 0.356 nan 8.150 nan 0.000 0.448 272 R N 0.023 120.495 120.500 -0.047 0.000 2.246 272 R HA 0.099 4.439 4.340 -0.001 0.000 0.199 272 R C 0.047 176.285 176.300 -0.103 0.000 0.984 272 R CA 0.092 56.144 56.100 -0.081 0.000 1.015 272 R CB -0.009 30.244 30.300 -0.079 0.000 0.930 272 R HN 0.337 nan 8.270 nan 0.000 0.475 273 K N 2.966 123.291 120.400 -0.124 0.000 2.436 273 K HA 0.028 4.347 4.320 -0.001 0.000 0.275 273 K C -2.069 174.453 176.600 -0.131 0.000 0.999 273 K CA -1.115 55.085 56.287 -0.146 0.000 0.980 273 K CB 0.290 32.677 32.500 -0.188 0.000 0.919 273 K HN -0.058 nan 8.250 nan 0.000 0.484 274 P HA 0.042 nan 4.420 nan 0.000 0.230 274 P C -0.364 176.732 177.300 -0.339 0.000 1.791 274 P CA 0.327 63.303 63.100 -0.207 0.000 1.020 274 P CB -0.082 31.533 31.700 -0.141 0.000 1.977 275 L N 0.473 121.489 121.223 -0.345 0.000 2.818 275 L HA 0.305 4.644 4.340 -0.001 0.000 0.243 275 L C 1.196 177.694 176.870 -0.621 0.000 1.185 275 L CA -0.122 54.490 54.840 -0.378 0.000 0.988 275 L CB 0.058 42.043 42.059 -0.123 0.000 1.292 275 L HN 0.111 nan 8.230 nan 0.000 0.519 276 R N 0.690 120.717 120.500 -0.789 0.000 2.494 276 R HA 0.584 4.924 4.340 -0.001 0.000 0.305 276 R C -1.566 174.268 176.300 -0.777 0.000 0.959 276 R CA -0.415 55.374 56.100 -0.517 0.000 0.864 276 R CB 1.157 31.348 30.300 -0.181 0.000 1.159 276 R HN -0.158 nan 8.270 nan 0.000 0.446 277 F N 4.774 124.780 119.950 0.094 0.000 2.540 277 F HA 0.474 5.000 4.527 -0.000 0.000 0.317 277 F C -0.692 175.213 175.800 0.175 0.000 1.104 277 F CA -0.795 57.241 58.000 0.061 0.000 0.913 277 F CB 1.567 40.576 39.000 0.015 0.000 1.170 277 F HN 0.486 nan 8.300 nan 0.000 0.450 278 Y N -1.028 119.385 120.300 0.189 0.000 2.625 278 Y HA 0.775 5.325 4.550 -0.000 0.000 0.338 278 Y C -1.643 174.330 175.900 0.122 0.000 1.123 278 Y CA -1.948 56.236 58.100 0.140 0.000 1.046 278 Y CB 0.596 39.111 38.460 0.092 0.000 1.299 278 Y HN 0.284 nan 8.280 nan 0.000 0.464 279 V N 3.585 123.692 119.914 0.322 0.000 2.439 279 V HA 0.219 4.338 4.120 -0.001 0.000 0.271 279 V C 0.622 176.862 176.094 0.244 0.000 1.040 279 V CA -0.395 62.026 62.300 0.201 0.000 1.002 279 V CB 0.367 32.304 31.823 0.190 0.000 1.000 279 V HN 0.794 nan 8.190 nan 0.000 0.477 280 R N 3.894 124.448 120.500 0.090 0.000 2.538 280 R HA 0.278 4.618 4.340 -0.001 0.000 0.282 280 R C 1.339 177.720 176.300 0.134 0.000 1.009 280 R CA 1.131 57.291 56.100 0.100 0.000 1.063 280 R CB -0.017 30.290 30.300 0.012 0.000 0.945 280 R HN 1.102 nan 8.270 nan 0.000 0.414 281 G N 2.290 111.182 108.800 0.153 0.000 2.205 281 G HA2 -0.331 3.629 3.960 -0.001 0.000 0.261 281 G HA3 -0.331 3.629 3.960 -0.001 0.000 0.261 281 G C 0.120 175.074 174.900 0.090 0.000 0.980 281 G CA 0.462 45.620 45.100 0.097 0.000 0.632 281 G HN 0.720 nan 8.290 nan 0.000 0.533 282 S N 1.883 117.670 115.700 0.144 0.000 2.516 282 S HA 0.466 4.935 4.470 -0.001 0.000 0.282 282 S C -0.074 174.535 174.600 0.016 0.000 1.286 282 S CA -0.223 58.067 58.200 0.150 0.000 1.066 282 S CB 1.228 64.579 63.200 0.253 0.000 0.884 282 S HN 0.278 nan 8.310 nan 0.000 0.491 283 P HA 0.107 nan 4.420 nan 0.000 0.245 283 P C 0.151 177.131 177.300 -0.534 0.000 1.212 283 P CA 0.374 63.230 63.100 -0.407 0.000 0.774 283 P CB -0.067 31.288 31.700 -0.576 0.000 0.999 284 W N -0.206 121.090 121.300 -0.007 0.000 3.197 284 W HA 0.131 4.791 4.660 -0.001 0.000 0.274 284 W C 0.709 177.209 176.519 -0.032 0.000 1.297 284 W CA -0.309 57.026 57.345 -0.016 0.000 1.662 284 W CB -0.497 28.961 29.460 -0.004 0.000 1.106 284 W HN -0.358 nan 8.180 nan 0.000 0.663 285 V N 2.249 122.217 119.914 0.091 0.000 2.740 285 V HA -0.103 4.016 4.120 -0.001 0.000 0.303 285 V C 1.623 177.668 176.094 -0.080 0.000 1.054 285 V CA 0.942 63.231 62.300 -0.018 0.000 1.106 285 V CB 1.206 32.921 31.823 -0.180 0.000 0.957 285 V HN 0.246 nan 8.190 nan 0.000 0.486 286 S N 3.977 119.633 115.700 -0.074 0.000 2.368 286 S HA -0.020 4.449 4.470 -0.001 0.000 0.224 286 S C 0.481 175.011 174.600 -0.116 0.000 1.029 286 S CA 0.674 58.830 58.200 -0.074 0.000 0.988 286 S CB 0.024 63.196 63.200 -0.047 0.000 0.838 286 S HN 0.514 nan 8.310 nan 0.000 0.462 287 V N 2.955 122.762 119.914 -0.179 0.000 2.524 287 V HA 0.541 4.661 4.120 -0.001 0.000 0.297 287 V C -0.237 175.668 176.094 -0.314 0.000 1.035 287 V CA -0.902 61.291 62.300 -0.179 0.000 0.867 287 V CB 1.662 33.419 31.823 -0.110 0.000 1.004 287 V HN 0.459 nan 8.190 nan 0.000 0.426 288 V N 0.368 120.128 119.914 -0.257 0.000 2.904 288 V HA 0.711 4.831 4.120 -0.001 0.000 0.305 288 V C -0.264 175.778 176.094 -0.087 0.000 1.067 288 V CA -0.320 61.815 62.300 -0.275 0.000 1.044 288 V CB 1.895 33.635 31.823 -0.138 0.000 1.050 288 V HN 0.845 nan 8.190 nan 0.000 0.475 289 D N 1.744 122.179 120.400 0.058 0.000 2.378 289 D HA 0.320 4.960 4.640 -0.001 0.000 0.265 289 D C 1.087 177.452 176.300 0.108 0.000 1.229 289 D CA -0.582 53.472 54.000 0.091 0.000 0.914 289 D CB 1.120 42.000 40.800 0.132 0.000 1.140 289 D HN 0.488 nan 8.370 nan 0.000 0.516 290 R N 1.434 121.971 120.500 0.062 0.000 2.117 290 R HA -0.087 4.253 4.340 -0.001 0.000 0.243 290 R C 1.800 178.126 176.300 0.043 0.000 1.143 290 R CA 0.833 56.964 56.100 0.052 0.000 0.968 290 R CB -0.847 29.469 30.300 0.028 0.000 0.863 290 R HN 0.320 nan 8.270 nan 0.000 0.444 291 V N 1.247 121.182 119.914 0.034 0.000 2.295 291 V HA -0.204 3.916 4.120 -0.001 0.000 0.246 291 V C 2.578 178.684 176.094 0.020 0.000 1.049 291 V CA 1.868 64.182 62.300 0.023 0.000 1.024 291 V CB -0.965 30.868 31.823 0.017 0.000 0.648 291 V HN 0.327 nan 8.190 nan 0.000 0.447 292 A N -0.468 122.370 122.820 0.029 0.000 1.933 292 A HA -0.256 4.064 4.320 -0.001 0.000 0.218 292 A C 2.130 179.717 177.584 0.005 0.000 1.175 292 A CA 1.845 53.890 52.037 0.013 0.000 0.628 292 A CB -0.541 18.472 19.000 0.023 0.000 0.814 292 A HN 0.626 nan 8.150 nan 0.000 0.444 293 E N -0.135 120.085 120.200 0.034 0.000 2.333 293 E HA -0.151 4.199 4.350 -0.001 0.000 0.198 293 E C 0.983 177.588 176.600 0.008 0.000 1.007 293 E CA 0.643 57.057 56.400 0.022 0.000 0.845 293 E CB -0.077 29.664 29.700 0.067 0.000 0.766 293 E HN 0.665 nan 8.360 nan 0.000 0.507 294 Q N 1.561 121.366 119.800 0.009 0.000 2.259 294 Q HA -0.001 4.339 4.340 -0.001 0.000 0.228 294 Q C -0.674 175.323 176.000 -0.004 0.000 0.909 294 Q CA -0.079 55.726 55.803 0.003 0.000 0.948 294 Q CB -0.114 28.628 28.738 0.005 0.000 1.041 294 Q HN 0.230 nan 8.270 nan 0.000 0.445 295 D N 0.000 120.394 120.400 -0.010 0.000 6.856 295 D HA 0.000 4.640 4.640 -0.001 0.000 0.175 295 D CA 0.000 53.992 54.000 -0.014 0.000 0.868 295 D CB 0.000 40.793 40.800 -0.011 0.000 0.688 295 D HN 0.000 nan 8.370 nan 0.000 0.683