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 2atw_1_C DATA FIRST_RESID 105 DATA SEQUENCE GEFSTREGEI VAGVIQRDSR ANARGLVVVR IGTETKASEG VIPAAEQVPG DATA SEQUENCE ESYEHGNRLR CYVVGVTRGA REPLITLSRT HPNLVRKLFS LEVPEIADGS DATA SEQUENCE VEIVAVAREA GHRSKIAVRS NVAGLNAKGA CIGPMGQRVR NVMSELSGEK DATA SEQUENCE IDIIDYDDDP ARFVANALSP AKVVSVSVID QTARAARVVV PDFQLSLAIG DATA SEQUENCE KEGQNARLAA RLTGWRIDIR GDAPP 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 105 G HA2 0.000 nan 3.960 nan 0.000 0.244 105 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 105 G C 0.000 174.820 174.900 -0.133 0.000 0.946 105 G CA 0.000 45.065 45.100 -0.059 0.000 0.502 106 E N -1.472 118.617 120.200 -0.184 0.000 4.363 106 E HA -0.257 4.093 4.350 0.000 0.000 0.168 106 E C -0.484 175.872 176.600 -0.406 0.000 1.142 106 E CA 1.175 57.345 56.400 -0.384 0.000 2.522 106 E CB -1.215 28.100 29.700 -0.642 0.000 1.706 106 E HN 0.412 nan 8.360 nan 0.000 0.510 107 F N 0.731 120.671 119.950 -0.017 0.000 2.450 107 F HA 0.315 4.842 4.527 0.000 0.000 0.332 107 F C 1.358 177.146 175.800 -0.022 0.000 1.093 107 F CA -0.216 57.772 58.000 -0.020 0.000 1.003 107 F CB 1.791 40.777 39.000 -0.024 0.000 1.151 107 F HN 0.109 nan 8.300 nan 0.000 0.474 108 S N -0.465 115.359 115.700 0.207 0.000 2.575 108 S HA 0.155 4.625 4.470 0.000 0.000 0.215 108 S C 0.329 174.965 174.600 0.059 0.000 0.966 108 S CA -0.087 58.169 58.200 0.094 0.000 0.911 108 S CB -0.139 63.099 63.200 0.063 0.000 0.780 108 S HN 0.545 nan 8.310 nan 0.000 0.514 109 T N 1.791 116.381 114.554 0.060 0.000 2.893 109 T HA 0.610 4.960 4.350 0.000 0.000 0.291 109 T C -0.963 173.720 174.700 -0.028 0.000 1.028 109 T CA -0.685 61.406 62.100 -0.016 0.000 0.995 109 T CB 2.265 71.092 68.868 -0.069 0.000 1.051 109 T HN 0.251 nan 8.240 nan 0.000 0.470 110 R N 1.251 121.716 120.500 -0.058 0.000 2.628 110 R HA 0.350 4.690 4.340 0.000 0.000 0.288 110 R C -0.558 175.661 176.300 -0.134 0.000 0.980 110 R CA -0.663 55.399 56.100 -0.063 0.000 0.891 110 R CB 1.339 31.624 30.300 -0.026 0.000 1.188 110 R HN 0.656 nan 8.270 nan 0.000 0.450 111 E N 1.028 121.146 120.200 -0.138 0.000 2.534 111 E HA -0.011 4.339 4.350 0.000 0.000 0.264 111 E C 0.632 177.088 176.600 -0.240 0.000 0.981 111 E CA 1.637 57.921 56.400 -0.194 0.000 0.948 111 E CB 0.378 30.006 29.700 -0.120 0.000 0.934 111 E HN 0.915 nan 8.360 nan 0.000 0.459 112 G N 2.191 110.709 108.800 -0.471 0.000 2.199 112 G HA2 -0.235 3.725 3.960 0.000 0.000 0.254 112 G HA3 -0.235 3.725 3.960 0.000 0.000 0.254 112 G C 0.097 174.759 174.900 -0.396 0.000 0.982 112 G CA 0.020 44.842 45.100 -0.465 0.000 0.632 112 G HN 0.477 nan 8.290 nan 0.000 0.529 113 E N -0.142 119.843 120.200 -0.359 0.000 2.319 113 E HA 0.550 4.900 4.350 0.000 0.000 0.268 113 E C 0.203 176.695 176.600 -0.180 0.000 1.050 113 E CA -0.741 55.547 56.400 -0.188 0.000 0.878 113 E CB 1.944 31.571 29.700 -0.122 0.000 1.066 113 E HN 0.429 nan 8.360 nan 0.000 0.406 114 I N 1.981 122.541 120.570 -0.018 0.000 2.331 114 I HA 0.133 4.303 4.170 0.000 0.000 0.292 114 I C -0.495 175.620 176.117 -0.003 0.000 0.998 114 I CA -0.589 60.735 61.300 0.040 0.000 1.267 114 I CB 0.643 38.697 38.000 0.090 0.000 1.386 114 I HN 0.202 nan 8.210 nan 0.000 0.476 115 V N 4.603 124.512 119.914 -0.009 0.000 2.864 115 V HA 0.966 5.086 4.120 0.000 0.000 0.314 115 V C -0.214 175.878 176.094 -0.003 0.000 1.073 115 V CA -0.554 61.736 62.300 -0.016 0.000 0.956 115 V CB 1.286 33.087 31.823 -0.036 0.000 1.023 115 V HN 0.832 nan 8.190 nan 0.000 0.435 116 A N 1.440 124.256 122.820 -0.006 0.000 2.311 116 A HA 1.088 5.408 4.320 0.000 0.000 0.334 116 A C 0.270 177.848 177.584 -0.009 0.000 1.139 116 A CA -0.109 51.925 52.037 -0.004 0.000 0.830 116 A CB 1.436 20.433 19.000 -0.005 0.000 1.234 116 A HN 2.350 nan 8.150 nan 0.000 0.483 117 G N -1.476 107.318 108.800 -0.009 0.000 2.495 117 G HA2 0.546 4.506 3.960 0.000 0.000 0.294 117 G HA3 0.546 4.506 3.960 0.000 0.000 0.294 117 G C -1.962 172.927 174.900 -0.018 0.000 1.397 117 G CA -0.286 44.805 45.100 -0.015 0.000 0.790 117 G HN 1.164 nan 8.290 nan 0.000 0.486 118 V N 0.849 120.746 119.914 -0.029 0.000 2.487 118 V HA 0.423 4.543 4.120 0.000 0.000 0.298 118 V C 0.302 176.363 176.094 -0.055 0.000 1.028 118 V CA -0.613 61.657 62.300 -0.049 0.000 0.860 118 V CB 1.528 33.310 31.823 -0.068 0.000 0.991 118 V HN 0.673 nan 8.190 nan 0.000 0.427 119 I N 5.119 125.658 120.570 -0.053 0.000 2.683 119 I HA 0.088 4.258 4.170 0.000 0.000 0.286 119 I C 0.270 176.341 176.117 -0.076 0.000 1.175 119 I CA 0.299 61.578 61.300 -0.035 0.000 1.429 119 I CB 0.414 38.425 38.000 0.017 0.000 1.371 119 I HN 0.562 nan 8.210 nan 0.000 0.569 120 Q N 6.421 126.216 119.800 -0.010 0.000 2.274 120 Q HA 0.440 4.780 4.340 0.000 0.000 0.260 120 Q C -0.404 175.670 176.000 0.123 0.000 0.974 120 Q CA -0.927 54.910 55.803 0.056 0.000 0.876 120 Q CB 1.801 30.563 28.738 0.040 0.000 1.297 120 Q HN 0.491 nan 8.270 nan 0.000 0.446 121 R N 1.326 121.966 120.500 0.234 0.000 2.491 121 R HA 0.123 4.463 4.340 0.000 0.000 0.283 121 R C -0.664 175.680 176.300 0.072 0.000 1.072 121 R CA 0.369 56.553 56.100 0.141 0.000 1.048 121 R CB 0.469 30.819 30.300 0.083 0.000 0.983 121 R HN 0.476 nan 8.270 nan 0.000 0.450 122 D N 1.996 122.423 120.400 0.044 0.000 2.337 122 D HA 0.010 4.650 4.640 0.000 0.000 0.238 122 D C 0.512 176.821 176.300 0.015 0.000 1.331 122 D CA -0.159 53.856 54.000 0.024 0.000 0.967 122 D CB 1.012 41.823 40.800 0.018 0.000 1.382 122 D HN 0.550 nan 8.370 nan 0.000 0.549 123 S N 3.590 119.296 115.700 0.011 0.000 2.359 123 S HA -0.239 4.231 4.470 0.000 0.000 0.223 123 S C 1.785 176.388 174.600 0.006 0.000 1.039 123 S CA 0.853 59.058 58.200 0.007 0.000 1.042 123 S CB -0.090 63.112 63.200 0.003 0.000 0.915 123 S HN 0.499 nan 8.310 nan 0.000 0.439 124 R N 1.521 122.023 120.500 0.004 0.000 2.081 124 R HA 0.061 4.401 4.340 0.000 0.000 0.235 124 R C 2.797 179.097 176.300 0.000 0.000 1.131 124 R CA 1.380 57.481 56.100 0.002 0.000 0.960 124 R CB -0.792 29.508 30.300 0.001 0.000 0.856 124 R HN 0.614 nan 8.270 nan 0.000 0.436 125 A N 1.121 123.941 122.820 -0.000 0.000 1.929 125 A HA -0.133 4.187 4.320 0.000 0.000 0.216 125 A C 1.665 179.247 177.584 -0.004 0.000 1.176 125 A CA 1.390 53.424 52.037 -0.005 0.000 0.628 125 A CB -0.526 18.468 19.000 -0.009 0.000 0.816 125 A HN 0.398 nan 8.150 nan 0.000 0.444 126 N N 0.141 118.843 118.700 0.003 0.000 2.244 126 N HA -0.024 4.716 4.740 0.000 0.000 0.183 126 N C 1.774 177.290 175.510 0.009 0.000 1.016 126 N CA 0.770 53.826 53.050 0.009 0.000 0.866 126 N CB -0.178 38.322 38.487 0.020 0.000 0.980 126 N HN 0.494 nan 8.380 nan 0.000 0.430 127 A N 1.292 124.117 122.820 0.007 0.000 2.066 127 A HA -0.004 4.316 4.320 0.000 0.000 0.218 127 A C 1.811 179.398 177.584 0.005 0.000 1.157 127 A CA 0.783 52.825 52.037 0.007 0.000 0.670 127 A CB -0.065 18.939 19.000 0.005 0.000 0.804 127 A HN 0.192 nan 8.150 nan 0.000 0.453 128 R N -0.964 119.537 120.500 0.001 0.000 2.363 128 R HA 0.222 4.562 4.340 0.000 0.000 0.236 128 R C 1.233 177.531 176.300 -0.003 0.000 0.966 128 R CA 0.458 56.557 56.100 -0.002 0.000 1.100 128 R CB -0.210 30.087 30.300 -0.005 0.000 1.125 128 R HN 0.598 nan 8.270 nan 0.000 0.514 129 G N 1.006 109.806 108.800 0.000 0.000 2.189 129 G HA2 -0.300 3.660 3.960 0.000 0.000 0.267 129 G HA3 -0.300 3.660 3.960 0.000 0.000 0.267 129 G C 0.145 175.033 174.900 -0.020 0.000 0.975 129 G CA 0.100 45.199 45.100 -0.001 0.000 0.644 129 G HN 0.234 nan 8.290 nan 0.000 0.537 130 L N 0.450 121.657 121.223 -0.027 0.000 2.334 130 L HA 0.633 4.973 4.340 0.000 0.000 0.277 130 L C 0.557 177.391 176.870 -0.062 0.000 1.075 130 L CA -1.129 53.681 54.840 -0.051 0.000 0.804 130 L CB 1.674 43.709 42.059 -0.041 0.000 1.174 130 L HN -0.090 nan 8.230 nan 0.000 0.438 131 V N 3.707 123.551 119.914 -0.116 0.000 2.427 131 V HA 0.325 4.445 4.120 0.000 0.000 0.286 131 V C 0.164 176.202 176.094 -0.093 0.000 1.034 131 V CA -0.573 61.654 62.300 -0.121 0.000 0.893 131 V CB 2.010 33.661 31.823 -0.285 0.000 0.982 131 V HN 0.429 nan 8.190 nan 0.000 0.452 132 V N 5.804 125.690 119.914 -0.047 0.000 2.427 132 V HA 0.534 4.654 4.120 0.000 0.000 0.286 132 V C -0.215 175.860 176.094 -0.030 0.000 1.034 132 V CA -0.413 61.865 62.300 -0.036 0.000 0.893 132 V CB 1.914 33.728 31.823 -0.015 0.000 0.982 132 V HN 0.626 nan 8.190 nan 0.000 0.452 133 V N 4.920 124.812 119.914 -0.036 0.000 2.588 133 V HA 0.528 4.648 4.120 0.000 0.000 0.304 133 V C 0.000 176.078 176.094 -0.027 0.000 1.042 133 V CA -0.914 61.368 62.300 -0.030 0.000 0.877 133 V CB 1.892 33.695 31.823 -0.033 0.000 0.996 133 V HN 0.860 nan 8.190 nan 0.000 0.425 134 R N 4.913 125.398 120.500 -0.024 0.000 2.254 134 R HA 0.672 5.012 4.340 0.000 0.000 0.318 134 R C -0.783 175.504 176.300 -0.022 0.000 1.031 134 R CA -0.308 55.779 56.100 -0.020 0.000 0.905 134 R CB 0.822 31.113 30.300 -0.016 0.000 1.050 134 R HN 0.869 nan 8.270 nan 0.000 0.456 135 I N 0.507 121.064 120.570 -0.022 0.000 2.740 135 I HA 0.601 4.771 4.170 0.000 0.000 0.303 135 I C 0.297 176.403 176.117 -0.018 0.000 1.044 135 I CA -1.276 60.011 61.300 -0.022 0.000 1.064 135 I CB 2.070 40.053 38.000 -0.029 0.000 1.249 135 I HN 0.587 nan 8.210 nan 0.000 0.433 136 G N 2.110 110.900 108.800 -0.015 0.000 2.483 136 G HA2 0.491 4.451 3.960 0.000 0.000 0.248 136 G HA3 0.491 4.451 3.960 0.000 0.000 0.248 136 G C -0.076 174.817 174.900 -0.012 0.000 1.248 136 G CA 0.352 45.445 45.100 -0.011 0.000 0.838 136 G HN 0.998 nan 8.290 nan 0.000 0.566 137 T N -1.326 113.224 114.554 -0.007 0.000 2.645 137 T HA 0.419 4.770 4.350 0.000 0.000 0.273 137 T C 1.009 175.710 174.700 0.001 0.000 0.960 137 T CA -0.304 61.794 62.100 -0.004 0.000 1.051 137 T CB 1.496 70.365 68.868 0.002 0.000 1.366 137 T HN 0.313 nan 8.240 nan 0.000 0.536 138 E N 0.332 120.536 120.200 0.007 0.000 2.118 138 E HA -0.019 4.331 4.350 0.000 0.000 0.195 138 E C 1.604 178.209 176.600 0.008 0.000 0.992 138 E CA 2.509 58.915 56.400 0.009 0.000 0.804 138 E CB -0.196 29.514 29.700 0.016 0.000 0.741 138 E HN 0.824 nan 8.360 nan 0.000 0.458 139 T N -3.260 111.300 114.554 0.011 0.000 2.614 139 T HA 0.271 4.621 4.350 0.000 0.000 0.163 139 T C 0.094 174.799 174.700 0.008 0.000 0.806 139 T CA -0.585 61.520 62.100 0.010 0.000 1.020 139 T CB -0.250 68.625 68.868 0.012 0.000 2.539 139 T HN -0.141 nan 8.240 nan 0.000 0.380 140 K N 1.921 122.327 120.400 0.011 0.000 2.298 140 K HA 0.655 4.975 4.320 0.000 0.000 0.280 140 K C -0.028 176.576 176.600 0.007 0.000 1.032 140 K CA 0.027 56.319 56.287 0.009 0.000 0.958 140 K CB 0.584 33.091 32.500 0.012 0.000 0.978 140 K HN 0.716 nan 8.250 nan 0.000 0.472 141 A N 2.913 125.735 122.820 0.002 0.000 2.498 141 A HA 0.252 4.572 4.320 0.000 0.000 0.239 141 A C -0.372 177.211 177.584 -0.002 0.000 1.068 141 A CA 0.186 52.222 52.037 -0.002 0.000 0.766 141 A CB 0.202 19.200 19.000 -0.004 0.000 1.003 141 A HN 0.701 nan 8.150 nan 0.000 0.497 142 S N 0.111 115.806 115.700 -0.008 0.000 2.709 142 S HA 0.551 5.021 4.470 0.000 0.000 0.302 142 S C -0.596 173.993 174.600 -0.019 0.000 1.127 142 S CA -0.600 57.593 58.200 -0.012 0.000 0.905 142 S CB 1.514 64.704 63.200 -0.016 0.000 1.151 142 S HN 0.796 nan 8.310 nan 0.000 0.510 143 E N -0.080 120.107 120.200 -0.022 0.000 2.175 143 E HA 0.606 4.956 4.350 0.000 0.000 0.278 143 E C -0.347 176.229 176.600 -0.041 0.000 0.969 143 E CA -0.313 56.071 56.400 -0.026 0.000 0.796 143 E CB 1.141 30.828 29.700 -0.020 0.000 1.104 143 E HN 0.717 nan 8.360 nan 0.000 0.395 144 G N 1.643 110.416 108.800 -0.045 0.000 2.533 144 G HA2 0.578 4.538 3.960 0.000 0.000 0.304 144 G HA3 0.578 4.538 3.960 0.000 0.000 0.304 144 G C -1.488 173.378 174.900 -0.057 0.000 1.263 144 G CA -0.575 44.490 45.100 -0.057 0.000 0.964 144 G HN 0.495 nan 8.290 nan 0.000 0.479 145 V N 0.897 120.773 119.914 -0.063 0.000 2.823 145 V HA 0.713 4.833 4.120 0.000 0.000 0.312 145 V C -0.860 175.186 176.094 -0.080 0.000 1.072 145 V CA -1.112 61.147 62.300 -0.068 0.000 0.937 145 V CB 1.796 33.584 31.823 -0.058 0.000 1.013 145 V HN 0.596 nan 8.190 nan 0.000 0.430 146 I N 6.890 127.394 120.570 -0.111 0.000 2.359 146 I HA 0.421 4.591 4.170 0.000 0.000 0.284 146 I C -2.395 173.650 176.117 -0.119 0.000 1.018 146 I CA -1.999 59.224 61.300 -0.129 0.000 1.173 146 I CB 1.559 39.417 38.000 -0.237 0.000 1.326 146 I HN 0.455 nan 8.210 nan 0.000 0.462 147 P HA 0.042 nan 4.420 nan 0.000 0.270 147 P C 0.701 177.971 177.300 -0.051 0.000 1.223 147 P CA -0.033 63.037 63.100 -0.051 0.000 0.785 147 P CB 0.914 32.597 31.700 -0.027 0.000 0.923 148 A N 2.584 125.384 122.820 -0.033 0.000 1.948 148 A HA -0.221 4.099 4.320 0.000 0.000 0.220 148 A C 2.117 179.701 177.584 -0.001 0.000 1.177 148 A CA 2.317 54.345 52.037 -0.015 0.000 0.636 148 A CB -1.761 17.239 19.000 -0.000 0.000 0.815 148 A HN 0.565 nan 8.150 nan 0.000 0.449 149 A N -0.677 122.143 122.820 -0.001 0.000 2.019 149 A HA -0.093 4.227 4.320 0.000 0.000 0.219 149 A C 1.638 179.231 177.584 0.015 0.000 1.164 149 A CA 1.522 53.564 52.037 0.009 0.000 0.644 149 A CB -0.213 18.792 19.000 0.007 0.000 0.805 149 A HN 0.485 nan 8.150 nan 0.000 0.449 150 E N -0.002 120.202 120.200 0.007 0.000 2.476 150 E HA 0.086 4.436 4.350 0.000 0.000 0.196 150 E C -0.113 176.501 176.600 0.022 0.000 1.029 150 E CA 0.008 56.421 56.400 0.022 0.000 0.896 150 E CB 0.155 29.869 29.700 0.025 0.000 1.012 150 E HN 0.738 nan 8.360 nan 0.000 0.475 151 Q N 0.562 120.373 119.800 0.018 0.000 2.230 151 Q HA 0.388 4.728 4.340 0.000 0.000 0.248 151 Q C -0.447 175.640 176.000 0.144 0.000 0.915 151 Q CA -0.496 55.353 55.803 0.077 0.000 0.900 151 Q CB 2.510 31.275 28.738 0.044 0.000 1.229 151 Q HN -0.121 nan 8.270 nan 0.000 0.439 152 V N 3.997 124.044 119.914 0.223 0.000 2.333 152 V HA 0.227 4.347 4.120 0.000 0.000 0.274 152 V C -2.171 173.963 176.094 0.067 0.000 1.028 152 V CA -1.944 60.419 62.300 0.105 0.000 0.851 152 V CB 0.953 32.812 31.823 0.061 0.000 1.000 152 V HN 0.658 nan 8.190 nan 0.000 0.456 153 P HA 0.108 nan 4.420 nan 0.000 0.261 153 P C 1.048 178.324 177.300 -0.041 0.000 1.165 153 P CA 1.698 64.809 63.100 0.019 0.000 0.759 153 P CB 0.433 32.152 31.700 0.032 0.000 0.772 154 G N 1.710 110.485 108.800 -0.043 0.000 2.199 154 G HA2 -0.264 3.696 3.960 0.000 0.000 0.254 154 G HA3 -0.264 3.696 3.960 0.000 0.000 0.254 154 G C 0.202 175.020 174.900 -0.137 0.000 0.982 154 G CA -0.174 44.881 45.100 -0.076 0.000 0.632 154 G HN 0.579 nan 8.290 nan 0.000 0.529 155 E N 0.932 121.014 120.200 -0.198 0.000 2.301 155 E HA 0.518 4.868 4.350 0.000 0.000 0.275 155 E C 0.289 176.552 176.600 -0.562 0.000 1.030 155 E CA 0.167 56.348 56.400 -0.365 0.000 0.852 155 E CB 0.857 30.315 29.700 -0.403 0.000 1.060 155 E HN 0.242 nan 8.360 nan 0.000 0.401 156 S N 3.477 118.878 115.700 -0.499 0.000 2.475 156 S HA 0.189 4.659 4.470 0.000 0.000 0.281 156 S C -0.778 173.504 174.600 -0.530 0.000 1.198 156 S CA -0.451 57.513 58.200 -0.394 0.000 1.063 156 S CB 0.293 63.384 63.200 -0.183 0.000 0.972 156 S HN 0.475 nan 8.310 nan 0.000 0.486 157 Y N 2.256 122.558 120.300 0.003 0.000 2.781 157 Y HA 0.393 4.943 4.550 0.000 0.000 0.326 157 Y C 0.649 176.558 175.900 0.015 0.000 1.019 157 Y CA -0.914 57.189 58.100 0.005 0.000 1.372 157 Y CB -0.233 38.231 38.460 0.006 0.000 1.260 157 Y HN 0.678 nan 8.280 nan 0.000 0.546 158 E N 0.840 121.100 120.200 0.099 0.000 2.398 158 E HA -0.058 4.292 4.350 0.000 0.000 0.263 158 E C 0.445 177.111 176.600 0.110 0.000 1.046 158 E CA -0.194 56.267 56.400 0.101 0.000 0.908 158 E CB 0.408 30.147 29.700 0.066 0.000 0.963 158 E HN 0.316 nan 8.360 nan 0.000 0.431 159 H N 2.044 121.139 119.070 0.042 0.000 3.092 159 H HA -0.134 4.422 4.556 0.000 0.000 0.332 159 H C 1.049 176.392 175.328 0.025 0.000 1.029 159 H CA 1.770 57.836 56.048 0.031 0.000 1.376 159 H CB 0.377 30.152 29.762 0.022 0.000 1.329 159 H HN 0.774 nan 8.280 nan 0.000 0.598 160 G N 3.921 112.264 108.800 -0.761 0.000 2.253 160 G HA2 -0.293 3.667 3.960 0.000 0.000 0.251 160 G HA3 -0.293 3.667 3.960 0.000 0.000 0.251 160 G C 0.314 175.109 174.900 -0.175 0.000 0.998 160 G CA 0.331 45.147 45.100 -0.472 0.000 0.621 160 G HN 0.779 nan 8.290 nan 0.000 0.524 161 N N 0.661 119.304 118.700 -0.096 0.000 2.513 161 N HA 0.334 5.074 4.740 0.000 0.000 0.268 161 N C 0.270 175.761 175.510 -0.030 0.000 1.180 161 N CA -0.244 52.784 53.050 -0.037 0.000 0.948 161 N CB 0.477 38.964 38.487 0.001 0.000 1.083 161 N HN 0.380 nan 8.380 nan 0.000 0.455 162 R N 3.837 124.322 120.500 -0.024 0.000 2.265 162 R HA 0.465 4.805 4.340 0.000 0.000 0.319 162 R C -0.756 175.544 176.300 0.001 0.000 1.006 162 R CA -0.403 55.688 56.100 -0.016 0.000 0.880 162 R CB 0.413 30.701 30.300 -0.020 0.000 1.077 162 R HN 0.584 nan 8.270 nan 0.000 0.454 163 L N 0.352 121.583 121.223 0.013 0.000 2.600 163 L HA 0.668 5.009 4.340 0.000 0.000 0.257 163 L C -1.375 175.509 176.870 0.024 0.000 1.048 163 L CA -1.370 53.486 54.840 0.026 0.000 0.869 163 L CB 2.170 44.268 42.059 0.064 0.000 1.482 163 L HN 0.530 nan 8.230 nan 0.000 0.408 164 R N 0.324 120.841 120.500 0.028 0.000 2.532 164 R HA 0.764 5.104 4.340 0.000 0.000 0.295 164 R C -1.272 175.059 176.300 0.052 0.000 0.968 164 R CA -0.325 55.793 56.100 0.030 0.000 0.916 164 R CB 1.791 32.104 30.300 0.022 0.000 1.124 164 R HN 0.747 nan 8.270 nan 0.000 0.463 165 C N 1.416 120.747 119.300 0.051 0.000 2.848 165 C HA 0.420 4.880 4.460 0.000 0.000 0.317 165 C C -1.112 173.943 174.990 0.107 0.000 1.260 165 C CA -1.068 57.995 59.018 0.075 0.000 1.656 165 C CB 1.222 28.984 27.740 0.036 0.000 2.174 165 C HN 0.738 nan 8.230 nan 0.000 0.479 166 Y N 0.620 120.910 120.300 -0.016 0.000 2.331 166 Y HA 0.566 5.116 4.550 0.000 0.000 0.338 166 Y C -0.180 175.688 175.900 -0.054 0.000 0.992 166 Y CA -0.438 57.634 58.100 -0.048 0.000 1.121 166 Y CB 0.949 39.366 38.460 -0.071 0.000 1.184 166 Y HN 0.481 nan 8.280 nan 0.000 0.469 167 V N 8.152 127.762 119.914 -0.505 0.000 2.415 167 V HA 0.038 4.158 4.120 0.000 0.000 0.267 167 V C 0.716 176.551 176.094 -0.432 0.000 1.042 167 V CA 0.324 62.399 62.300 -0.375 0.000 1.000 167 V CB 0.383 32.009 31.823 -0.327 0.000 1.015 167 V HN 0.821 nan 8.190 nan 0.000 0.478 168 V N 1.940 121.752 119.914 -0.170 0.000 3.621 168 V HA 0.669 4.789 4.120 0.000 0.000 0.285 168 V C 0.742 176.797 176.094 -0.065 0.000 1.346 168 V CA 0.566 62.829 62.300 -0.063 0.000 1.104 168 V CB 0.080 31.962 31.823 0.099 0.000 0.913 168 V HN 0.860 nan 8.190 nan 0.000 0.432 169 G N -0.421 108.314 108.800 -0.108 0.000 2.715 169 G HA2 0.545 4.505 3.960 0.000 0.000 0.297 169 G HA3 0.545 4.505 3.960 0.000 0.000 0.297 169 G C -1.671 173.136 174.900 -0.156 0.000 1.386 169 G CA -0.289 44.749 45.100 -0.104 0.000 1.157 169 G HN 0.296 nan 8.290 nan 0.000 0.585 170 V N 2.143 121.942 119.914 -0.192 0.000 2.447 170 V HA 0.767 4.887 4.120 0.000 0.000 0.292 170 V C -0.001 175.881 176.094 -0.354 0.000 1.021 170 V CA -0.483 61.618 62.300 -0.332 0.000 0.850 170 V CB 1.514 33.086 31.823 -0.418 0.000 1.005 170 V HN 1.169 nan 8.190 nan 0.000 0.426 171 T N 1.697 116.058 114.554 -0.321 0.000 2.876 171 T HA 0.650 5.000 4.350 0.000 0.000 0.289 171 T C -0.287 174.326 174.700 -0.146 0.000 1.014 171 T CA -0.984 61.008 62.100 -0.181 0.000 0.986 171 T CB 1.892 70.715 68.868 -0.075 0.000 1.021 171 T HN 0.793 nan 8.240 nan 0.000 0.458 172 R N 1.380 121.930 120.500 0.085 0.000 2.543 172 R HA 0.645 4.985 4.340 0.000 0.000 0.277 172 R C 0.198 176.556 176.300 0.096 0.000 1.074 172 R CA -0.485 55.752 56.100 0.228 0.000 1.076 172 R CB 0.208 30.748 30.300 0.400 0.000 0.993 172 R HN 0.838 nan 8.270 nan 0.000 0.459 173 G N 0.105 108.957 108.800 0.087 0.000 3.211 173 G HA2 0.458 4.418 3.960 0.000 0.000 0.262 173 G HA3 0.458 4.418 3.960 0.000 0.000 0.262 173 G C 0.249 175.179 174.900 0.051 0.000 1.352 173 G CA -0.408 44.720 45.100 0.047 0.000 1.004 173 G HN 0.655 nan 8.290 nan 0.000 0.559 174 A N -0.753 122.087 122.820 0.032 0.000 1.898 174 A HA 0.120 4.440 4.320 0.000 0.000 0.216 174 A C 2.119 179.721 177.584 0.030 0.000 1.181 174 A CA 1.503 53.557 52.037 0.027 0.000 0.620 174 A CB -0.122 18.889 19.000 0.018 0.000 0.819 174 A HN 0.413 nan 8.150 nan 0.000 0.442 175 R N -0.996 119.523 120.500 0.031 0.000 2.549 175 R HA 0.223 4.563 4.340 0.000 0.000 0.361 175 R C -0.843 175.481 176.300 0.039 0.000 0.969 175 R CA 0.638 56.756 56.100 0.030 0.000 1.158 175 R CB 0.787 31.099 30.300 0.019 0.000 1.456 175 R HN 0.722 nan 8.270 nan 0.000 0.540 176 E N -0.135 120.096 120.200 0.051 0.000 3.097 176 E HA 0.077 4.427 4.350 0.000 0.000 0.325 176 E C -3.091 173.532 176.600 0.039 0.000 1.093 176 E CA -1.311 55.122 56.400 0.054 0.000 0.893 176 E CB 1.009 30.725 29.700 0.025 0.000 1.209 176 E HN -0.179 nan 8.360 nan 0.000 0.462 177 P HA 0.140 nan 4.420 nan 0.000 0.271 177 P C -0.246 176.985 177.300 -0.115 0.000 1.218 177 P CA -0.610 62.438 63.100 -0.087 0.000 0.780 177 P CB 0.672 32.167 31.700 -0.342 0.000 0.901 178 L N 3.515 124.663 121.223 -0.124 0.000 2.281 178 L HA 0.358 4.698 4.340 0.000 0.000 0.285 178 L C -0.462 176.320 176.870 -0.148 0.000 1.074 178 L CA -0.059 54.718 54.840 -0.104 0.000 0.817 178 L CB -0.317 41.697 42.059 -0.074 0.000 1.168 178 L HN 0.207 nan 8.230 nan 0.000 0.434 179 I N 4.828 125.322 120.570 -0.128 0.000 2.362 179 I HA 0.305 4.475 4.170 0.000 0.000 0.289 179 I C -0.175 175.881 176.117 -0.102 0.000 0.994 179 I CA -0.291 60.926 61.300 -0.139 0.000 1.158 179 I CB 1.594 39.513 38.000 -0.134 0.000 1.315 179 I HN 0.560 nan 8.210 nan 0.000 0.451 180 T N 7.386 121.881 114.554 -0.098 0.000 2.749 180 T HA 0.572 4.922 4.350 0.000 0.000 0.287 180 T C -0.077 174.585 174.700 -0.063 0.000 0.970 180 T CA -0.399 61.660 62.100 -0.069 0.000 0.980 180 T CB 0.695 69.531 68.868 -0.053 0.000 0.924 180 T HN 0.262 nan 8.240 nan 0.000 0.456 181 L N 2.157 123.349 121.223 -0.051 0.000 2.334 181 L HA 0.784 5.124 4.340 0.000 0.000 0.270 181 L C 0.381 177.254 176.870 0.004 0.000 1.018 181 L CA -0.778 54.041 54.840 -0.034 0.000 0.811 181 L CB 1.856 43.888 42.059 -0.045 0.000 1.271 181 L HN 0.548 nan 8.230 nan 0.000 0.443 182 S N 0.123 115.859 115.700 0.061 0.000 2.541 182 S HA 0.497 4.967 4.470 0.000 0.000 0.280 182 S C 0.063 174.737 174.600 0.123 0.000 1.112 182 S CA -0.671 57.592 58.200 0.105 0.000 0.925 182 S CB 1.763 65.083 63.200 0.200 0.000 1.067 182 S HN 0.612 nan 8.310 nan 0.000 0.479 183 R N 1.440 122.001 120.500 0.102 0.000 2.373 183 R HA 0.118 4.458 4.340 0.000 0.000 0.221 183 R C 1.719 178.084 176.300 0.109 0.000 0.893 183 R CA 1.159 57.331 56.100 0.120 0.000 1.049 183 R CB -0.260 30.139 30.300 0.164 0.000 1.119 183 R HN 0.864 nan 8.270 nan 0.000 0.535 184 T N -3.043 111.572 114.554 0.102 0.000 3.009 184 T HA -0.007 4.343 4.350 0.000 0.000 0.258 184 T C 0.980 175.721 174.700 0.069 0.000 1.063 184 T CA 0.140 62.283 62.100 0.071 0.000 1.139 184 T CB -0.327 68.568 68.868 0.046 0.000 0.890 184 T HN 0.216 nan 8.240 nan 0.000 0.471 185 H N 3.381 122.453 119.070 0.004 0.000 3.140 185 H HA 0.081 4.637 4.556 0.000 0.000 0.316 185 H C -1.590 173.658 175.328 -0.133 0.000 0.986 185 H CA -1.151 54.857 56.048 -0.067 0.000 1.397 185 H CB 0.880 30.586 29.762 -0.094 0.000 1.377 185 H HN 0.040 nan 8.280 nan 0.000 0.585 186 P HA -0.162 nan 4.420 nan 0.000 0.218 186 P C 0.521 177.836 177.300 0.025 0.000 1.148 186 P CA 1.580 64.712 63.100 0.053 0.000 0.822 186 P CB 0.178 31.886 31.700 0.013 0.000 0.784 187 N N -0.830 117.868 118.700 -0.003 0.000 2.364 187 N HA -0.140 4.600 4.740 0.000 0.000 0.183 187 N C 1.535 176.770 175.510 -0.457 0.000 1.022 187 N CA 0.061 52.827 53.050 -0.473 0.000 0.883 187 N CB -0.469 37.258 38.487 -1.266 0.000 0.965 187 N HN 0.043 nan 8.380 nan 0.000 0.438 188 L N 0.763 121.784 121.223 -0.337 0.000 2.083 188 L HA -0.098 4.242 4.340 0.000 0.000 0.209 188 L C 1.843 178.712 176.870 -0.001 0.000 1.083 188 L CA 1.348 56.136 54.840 -0.088 0.000 0.752 188 L CB -0.318 41.754 42.059 0.021 0.000 0.899 188 L HN -0.049 nan 8.230 nan 0.000 0.433 189 V N -0.366 119.563 119.914 0.026 0.000 2.453 189 V HA -0.207 3.913 4.120 0.000 0.000 0.247 189 V C 2.699 178.918 176.094 0.208 0.000 1.048 189 V CA 1.728 64.104 62.300 0.126 0.000 1.049 189 V CB -0.581 31.332 31.823 0.151 0.000 0.672 189 V HN 0.436 nan 8.190 nan 0.000 0.457 190 R N 0.048 120.613 120.500 0.108 0.000 2.073 190 R HA -0.129 4.211 4.340 0.000 0.000 0.234 190 R C 2.449 178.826 176.300 0.129 0.000 1.134 190 R CA 1.304 57.471 56.100 0.111 0.000 0.952 190 R CB -0.289 30.027 30.300 0.027 0.000 0.850 190 R HN 0.414 nan 8.270 nan 0.000 0.433 191 K N 0.650 121.099 120.400 0.082 0.000 2.097 191 K HA -0.088 4.232 4.320 0.000 0.000 0.205 191 K C 2.179 178.822 176.600 0.072 0.000 1.050 191 K CA 0.977 57.317 56.287 0.089 0.000 0.938 191 K CB -0.140 32.428 32.500 0.114 0.000 0.718 191 K HN 0.200 nan 8.250 nan 0.000 0.442 192 L N -0.374 120.877 121.223 0.047 0.000 2.093 192 L HA -0.131 4.209 4.340 0.000 0.000 0.208 192 L C 2.306 179.131 176.870 -0.074 0.000 1.085 192 L CA 1.156 55.972 54.840 -0.039 0.000 0.755 192 L CB -0.408 41.588 42.059 -0.106 0.000 0.904 192 L HN 0.020 nan 8.230 nan 0.000 0.435 193 F N -0.751 119.205 119.950 0.010 0.000 2.216 193 F HA -0.242 4.285 4.527 0.000 0.000 0.300 193 F C 2.921 178.726 175.800 0.009 0.000 1.085 193 F CA 1.617 59.623 58.000 0.009 0.000 1.326 193 F CB -0.266 38.738 39.000 0.007 0.000 1.027 193 F HN 0.021 nan 8.300 nan 0.000 0.497 194 S N 0.203 116.008 115.700 0.175 0.000 2.382 194 S HA -0.143 4.327 4.470 0.000 0.000 0.228 194 S C 2.053 176.692 174.600 0.065 0.000 1.027 194 S CA 1.077 59.341 58.200 0.106 0.000 0.991 194 S CB -0.363 62.885 63.200 0.080 0.000 0.823 194 S HN 0.341 nan 8.310 nan 0.000 0.469 195 L N 0.763 122.010 121.223 0.040 0.000 2.156 195 L HA 0.041 4.381 4.340 0.000 0.000 0.208 195 L C 2.486 179.357 176.870 0.003 0.000 1.095 195 L CA 0.967 55.815 54.840 0.014 0.000 0.770 195 L CB -0.290 41.767 42.059 -0.004 0.000 0.914 195 L HN 0.292 nan 8.230 nan 0.000 0.439 196 E N -0.565 119.629 120.200 -0.010 0.000 2.400 196 E HA 0.096 4.446 4.350 0.000 0.000 0.195 196 E C 0.091 176.711 176.600 0.034 0.000 1.012 196 E CA 0.356 56.743 56.400 -0.020 0.000 0.875 196 E CB 0.780 30.419 29.700 -0.102 0.000 0.859 196 E HN 0.161 nan 8.360 nan 0.000 0.498 197 V N 2.901 122.863 119.914 0.079 0.000 2.325 197 V HA 0.140 4.260 4.120 0.000 0.000 0.280 197 V C -1.933 174.202 176.094 0.068 0.000 1.016 197 V CA -1.334 61.024 62.300 0.097 0.000 0.818 197 V CB 1.693 33.617 31.823 0.169 0.000 1.019 197 V HN -0.123 nan 8.190 nan 0.000 0.434 198 P HA -0.157 nan 4.420 nan 0.000 0.216 198 P C 1.306 178.624 177.300 0.031 0.000 1.150 198 P CA 1.249 64.369 63.100 0.033 0.000 0.843 198 P CB 0.468 32.183 31.700 0.025 0.000 0.787 199 E N -1.081 119.139 120.200 0.033 0.000 2.150 199 E HA -0.104 4.246 4.350 0.000 0.000 0.193 199 E C 1.946 178.561 176.600 0.024 0.000 0.985 199 E CA 0.821 57.236 56.400 0.024 0.000 0.814 199 E CB -0.672 29.041 29.700 0.022 0.000 0.752 199 E HN 0.283 nan 8.360 nan 0.000 0.466 200 I N 0.264 120.857 120.570 0.039 0.000 2.406 200 I HA -0.167 4.003 4.170 0.000 0.000 0.249 200 I C 2.257 178.395 176.117 0.034 0.000 1.122 200 I CA 0.738 62.060 61.300 0.036 0.000 1.431 200 I CB -0.261 37.779 38.000 0.068 0.000 1.087 200 I HN 0.107 nan 8.210 nan 0.000 0.424 201 A N 1.330 124.174 122.820 0.040 0.000 1.933 201 A HA -0.247 4.073 4.320 0.000 0.000 0.218 201 A C 1.676 179.273 177.584 0.022 0.000 1.175 201 A CA 2.248 54.304 52.037 0.033 0.000 0.628 201 A CB -0.585 18.433 19.000 0.031 0.000 0.814 201 A HN 0.601 nan 8.150 nan 0.000 0.444 202 D N -2.954 117.457 120.400 0.018 0.000 2.363 202 D HA 0.328 4.969 4.640 0.000 0.000 0.214 202 D C 1.046 177.350 176.300 0.007 0.000 1.093 202 D CA 0.710 54.717 54.000 0.011 0.000 0.837 202 D CB -0.468 40.339 40.800 0.011 0.000 0.948 202 D HN 0.714 nan 8.370 nan 0.000 0.507 203 G N -0.102 108.702 108.800 0.005 0.000 2.162 203 G HA2 -0.369 3.591 3.960 0.000 0.000 0.260 203 G HA3 -0.369 3.591 3.960 0.000 0.000 0.260 203 G C 1.274 176.169 174.900 -0.008 0.000 0.976 203 G CA 0.583 45.681 45.100 -0.003 0.000 0.655 203 G HN 0.348 nan 8.290 nan 0.000 0.533 204 S N -1.385 114.313 115.700 -0.003 0.000 2.402 204 S HA 0.222 4.692 4.470 0.000 0.000 0.229 204 S C 1.014 175.608 174.600 -0.011 0.000 1.021 204 S CA 1.228 59.425 58.200 -0.005 0.000 0.974 204 S CB 0.413 63.614 63.200 0.001 0.000 0.800 204 S HN 0.635 nan 8.310 nan 0.000 0.484 205 V N 1.804 121.711 119.914 -0.011 0.000 2.604 205 V HA 0.401 4.521 4.120 0.000 0.000 0.305 205 V C -0.553 175.520 176.094 -0.035 0.000 1.043 205 V CA -0.800 61.486 62.300 -0.023 0.000 0.888 205 V CB 2.047 33.860 31.823 -0.017 0.000 0.995 205 V HN 0.193 nan 8.190 nan 0.000 0.429 206 E N 3.637 123.802 120.200 -0.058 0.000 2.195 206 E HA 0.553 4.904 4.350 0.000 0.000 0.271 206 E C -1.073 175.468 176.600 -0.099 0.000 0.923 206 E CA -0.723 55.633 56.400 -0.075 0.000 0.790 206 E CB 2.757 32.398 29.700 -0.097 0.000 1.155 206 E HN 0.534 nan 8.360 nan 0.000 0.402 207 I N 3.520 124.035 120.570 -0.092 0.000 2.291 207 I HA 0.015 4.185 4.170 0.000 0.000 0.292 207 I C 1.008 177.061 176.117 -0.107 0.000 1.064 207 I CA -0.136 61.101 61.300 -0.105 0.000 1.269 207 I CB 0.935 38.881 38.000 -0.089 0.000 1.418 207 I HN 0.461 nan 8.210 nan 0.000 0.485 208 V N 6.055 125.882 119.914 -0.144 0.000 2.591 208 V HA 0.081 4.201 4.120 0.000 0.000 0.249 208 V C 0.913 176.965 176.094 -0.070 0.000 1.053 208 V CA 1.158 63.342 62.300 -0.193 0.000 1.068 208 V CB -0.371 31.209 31.823 -0.405 0.000 0.689 208 V HN 0.842 nan 8.190 nan 0.000 0.462 209 A N -1.132 121.687 122.820 -0.002 0.000 2.604 209 A HA 0.721 5.041 4.320 0.000 0.000 0.295 209 A C -1.543 176.068 177.584 0.045 0.000 1.067 209 A CA -0.357 51.715 52.037 0.057 0.000 0.683 209 A CB 1.967 21.063 19.000 0.160 0.000 1.281 209 A HN -0.055 nan 8.150 nan 0.000 0.407 210 V N 0.530 120.469 119.914 0.041 0.000 2.577 210 V HA 0.755 4.875 4.120 0.000 0.000 0.303 210 V C 0.005 176.120 176.094 0.035 0.000 1.042 210 V CA -0.026 62.293 62.300 0.032 0.000 0.872 210 V CB 1.744 33.582 31.823 0.025 0.000 0.998 210 V HN 1.685 nan 8.190 nan 0.000 0.423 211 A N 5.200 128.041 122.820 0.035 0.000 2.310 211 A HA 0.843 5.163 4.320 0.000 0.000 0.304 211 A C -0.404 177.198 177.584 0.030 0.000 1.231 211 A CA -0.624 51.429 52.037 0.027 0.000 0.799 211 A CB 0.780 19.793 19.000 0.022 0.000 1.162 211 A HN 0.825 nan 8.150 nan 0.000 0.486 212 R N 2.066 122.582 120.500 0.026 0.000 2.534 212 R HA 0.526 4.866 4.340 0.000 0.000 0.301 212 R C -1.162 175.161 176.300 0.039 0.000 0.961 212 R CA -0.258 55.864 56.100 0.036 0.000 0.871 212 R CB 1.296 31.615 30.300 0.031 0.000 1.170 212 R HN 0.706 nan 8.270 nan 0.000 0.446 213 E N 2.860 123.099 120.200 0.064 0.000 2.256 213 E HA 0.292 4.642 4.350 0.000 0.000 0.243 213 E C -0.944 175.722 176.600 0.110 0.000 0.925 213 E CA -0.523 55.936 56.400 0.099 0.000 0.748 213 E CB 1.645 31.416 29.700 0.119 0.000 1.206 213 E HN 0.711 nan 8.360 nan 0.000 0.428 214 A N 1.938 124.796 122.820 0.064 0.000 2.524 214 A HA 0.425 4.745 4.320 0.000 0.000 0.250 214 A C 1.362 178.901 177.584 -0.075 0.000 1.078 214 A CA 0.954 53.000 52.037 0.016 0.000 0.761 214 A CB -0.148 18.865 19.000 0.022 0.000 1.012 214 A HN 0.873 nan 8.150 nan 0.000 0.500 215 G N 1.326 110.045 108.800 -0.134 0.000 2.213 215 G HA2 -0.226 3.734 3.960 0.000 0.000 0.236 215 G HA3 -0.226 3.734 3.960 0.000 0.000 0.236 215 G C 0.688 175.305 174.900 -0.472 0.000 0.991 215 G CA 0.726 45.638 45.100 -0.313 0.000 0.629 215 G HN 0.900 nan 8.290 nan 0.000 0.517 216 H N -0.634 118.444 119.070 0.013 0.000 2.143 216 H HA 0.374 4.930 4.556 0.000 0.000 0.238 216 H C 1.244 176.581 175.328 0.015 0.000 0.914 216 H CA 1.179 57.233 56.048 0.011 0.000 1.154 216 H CB 0.871 30.638 29.762 0.008 0.000 1.359 216 H HN 0.588 nan 8.280 nan 0.000 0.493 217 R N 0.467 121.055 120.500 0.146 0.000 2.664 217 R HA 0.372 4.712 4.340 0.000 0.000 0.260 217 R C -1.771 174.577 176.300 0.079 0.000 1.062 217 R CA -0.263 55.893 56.100 0.093 0.000 0.902 217 R CB 1.541 31.891 30.300 0.083 0.000 1.258 217 R HN 0.110 nan 8.270 nan 0.000 0.465 218 S N 1.816 117.561 115.700 0.075 0.000 2.542 218 S HA 0.517 4.987 4.470 0.000 0.000 0.293 218 S C -1.278 173.359 174.600 0.061 0.000 1.089 218 S CA -0.923 57.318 58.200 0.069 0.000 0.961 218 S CB 1.887 65.139 63.200 0.086 0.000 1.062 218 S HN 0.453 nan 8.310 nan 0.000 0.483 219 K N 2.009 122.436 120.400 0.044 0.000 2.182 219 K HA 0.643 4.963 4.320 0.000 0.000 0.262 219 K C -0.651 175.966 176.600 0.027 0.000 0.957 219 K CA -0.579 55.729 56.287 0.034 0.000 0.842 219 K CB 1.298 33.814 32.500 0.025 0.000 1.099 219 K HN 0.664 nan 8.250 nan 0.000 0.438 220 I N -1.231 119.339 120.570 -0.001 0.000 2.545 220 I HA 0.677 4.847 4.170 0.000 0.000 0.292 220 I C -0.922 175.190 176.117 -0.008 0.000 1.040 220 I CA -0.912 60.364 61.300 -0.040 0.000 1.068 220 I CB 2.259 40.148 38.000 -0.185 0.000 1.251 220 I HN 0.505 nan 8.210 nan 0.000 0.424 221 A N 5.992 128.838 122.820 0.043 0.000 2.288 221 A HA 0.826 5.146 4.320 0.000 0.000 0.320 221 A C -0.321 177.260 177.584 -0.004 0.000 1.217 221 A CA -0.512 51.590 52.037 0.109 0.000 0.840 221 A CB 1.237 20.433 19.000 0.327 0.000 1.179 221 A HN 1.194 nan 8.150 nan 0.000 0.504 222 V N 0.705 120.609 119.914 -0.017 0.000 2.914 222 V HA 0.979 5.099 4.120 0.000 0.000 0.314 222 V C -0.510 175.562 176.094 -0.036 0.000 1.084 222 V CA -1.031 61.229 62.300 -0.066 0.000 0.963 222 V CB 1.672 33.437 31.823 -0.096 0.000 1.025 222 V HN 1.244 nan 8.190 nan 0.000 0.432 223 R N 1.257 121.717 120.500 -0.065 0.000 2.774 223 R HA 0.774 5.114 4.340 0.000 0.000 0.272 223 R C -0.816 175.461 176.300 -0.038 0.000 1.000 223 R CA -0.394 55.686 56.100 -0.033 0.000 0.906 223 R CB 1.839 32.126 30.300 -0.022 0.000 1.227 223 R HN 0.817 nan 8.270 nan 0.000 0.468 224 S N 0.357 116.046 115.700 -0.019 0.000 2.562 224 S HA 0.219 4.689 4.470 0.000 0.000 0.275 224 S C -0.129 174.460 174.600 -0.018 0.000 1.281 224 S CA -0.721 57.468 58.200 -0.017 0.000 1.045 224 S CB 0.709 63.904 63.200 -0.009 0.000 0.962 224 S HN 0.686 nan 8.310 nan 0.000 0.503 225 N N 2.483 121.172 118.700 -0.018 0.000 2.230 225 N HA 0.214 4.954 4.740 0.000 0.000 0.202 225 N C -1.079 174.425 175.510 -0.010 0.000 1.119 225 N CA 0.211 53.251 53.050 -0.017 0.000 0.851 225 N CB 0.666 39.141 38.487 -0.020 0.000 0.990 225 N HN 0.348 nan 8.380 nan 0.000 0.497 226 V N 0.720 120.630 119.914 -0.007 0.000 2.638 226 V HA 0.540 4.660 4.120 0.000 0.000 0.306 226 V C -0.060 176.032 176.094 -0.003 0.000 1.052 226 V CA -1.574 60.724 62.300 -0.004 0.000 0.885 226 V CB 1.584 33.405 31.823 -0.003 0.000 0.999 226 V HN 0.097 nan 8.190 nan 0.000 0.424 227 A N 3.160 125.979 122.820 -0.002 0.000 2.520 227 A HA 0.540 4.860 4.320 0.000 0.000 0.245 227 A C 1.536 179.119 177.584 -0.001 0.000 1.072 227 A CA 0.905 52.941 52.037 -0.002 0.000 0.761 227 A CB -0.358 18.641 19.000 -0.002 0.000 1.004 227 A HN 2.319 nan 8.150 nan 0.000 0.499 228 G N 0.688 109.487 108.800 -0.001 0.000 2.253 228 G HA2 -0.157 3.803 3.960 0.000 0.000 0.251 228 G HA3 -0.157 3.803 3.960 0.000 0.000 0.251 228 G C 0.225 175.126 174.900 0.001 0.000 0.998 228 G CA 0.418 45.518 45.100 -0.000 0.000 0.621 228 G HN 1.722 nan 8.290 nan 0.000 0.524 229 L N 1.513 122.736 121.223 0.000 0.000 2.397 229 L HA 0.696 5.036 4.340 0.000 0.000 0.271 229 L C 0.124 176.994 176.870 0.001 0.000 1.148 229 L CA -0.953 53.888 54.840 0.001 0.000 0.825 229 L CB 1.012 43.071 42.059 0.001 0.000 1.117 229 L HN 0.227 nan 8.230 nan 0.000 0.456 230 N N 3.408 122.110 118.700 0.004 0.000 2.527 230 N HA 0.358 5.098 4.740 0.000 0.000 0.236 230 N C 0.422 175.935 175.510 0.004 0.000 0.999 230 N CA 0.311 53.363 53.050 0.004 0.000 0.935 230 N CB 1.326 39.817 38.487 0.006 0.000 1.132 230 N HN 0.803 nan 8.380 nan 0.000 0.511 231 A N 4.529 127.348 122.820 -0.001 0.000 1.873 231 A HA -0.136 4.184 4.320 0.000 0.000 0.215 231 A C 2.036 179.616 177.584 -0.007 0.000 1.186 231 A CA 1.285 53.318 52.037 -0.007 0.000 0.616 231 A CB -0.389 18.601 19.000 -0.016 0.000 0.823 231 A HN 0.719 nan 8.150 nan 0.000 0.442 232 K N -0.621 119.776 120.400 -0.004 0.000 2.026 232 K HA -0.105 4.216 4.320 0.000 0.000 0.208 232 K C 2.068 178.677 176.600 0.016 0.000 1.048 232 K CA 1.446 57.733 56.287 -0.001 0.000 0.929 232 K CB -0.581 31.921 32.500 0.004 0.000 0.713 232 K HN 0.368 nan 8.250 nan 0.000 0.439 233 G N 0.547 109.357 108.800 0.018 0.000 2.440 233 G HA2 -0.286 3.674 3.960 0.000 0.000 0.218 233 G HA3 -0.286 3.674 3.960 0.000 0.000 0.218 233 G C 1.596 176.518 174.900 0.036 0.000 1.154 233 G CA 1.026 46.141 45.100 0.026 0.000 0.767 233 G HN 0.458 nan 8.290 nan 0.000 0.552 234 A N -0.243 122.596 122.820 0.032 0.000 1.978 234 A HA -0.103 4.217 4.320 0.000 0.000 0.220 234 A C 2.521 180.149 177.584 0.073 0.000 1.170 234 A CA 1.901 53.963 52.037 0.042 0.000 0.636 234 A CB -0.828 18.191 19.000 0.031 0.000 0.810 234 A HN 0.452 nan 8.150 nan 0.000 0.448 235 C N -1.234 118.110 119.300 0.074 0.000 2.485 235 C HA 0.190 4.650 4.460 0.000 0.000 0.278 235 C C 2.490 177.605 174.990 0.209 0.000 1.356 235 C CA 0.392 59.499 59.018 0.147 0.000 1.747 235 C CB -1.099 26.646 27.740 0.008 0.000 2.001 235 C HN 0.617 nan 8.230 nan 0.000 0.501 236 I N 0.715 121.358 120.570 0.122 0.000 2.235 236 I HA 0.161 4.331 4.170 0.000 0.000 0.241 236 I C 1.594 177.761 176.117 0.084 0.000 1.085 236 I CA 1.600 62.965 61.300 0.109 0.000 1.378 236 I CB -0.931 37.110 38.000 0.068 0.000 1.076 236 I HN 0.511 nan 8.210 nan 0.000 0.415 237 G N 1.197 110.035 108.800 0.064 0.000 2.795 237 G HA2 -0.152 3.808 3.960 0.000 0.000 0.664 237 G HA3 -0.152 3.808 3.960 0.000 0.000 0.664 237 G C -2.706 172.214 174.900 0.033 0.000 1.381 237 G CA -0.919 44.208 45.100 0.046 0.000 0.853 237 G HN 0.152 nan 8.290 nan 0.000 0.545 238 P HA 0.281 nan 4.420 nan 0.000 0.271 238 P C 1.073 178.384 177.300 0.018 0.000 1.220 238 P CA 0.625 63.737 63.100 0.020 0.000 0.768 238 P CB 0.433 32.143 31.700 0.015 0.000 0.848 239 M N 1.152 120.763 119.600 0.018 0.000 2.703 239 M HA -0.260 4.220 4.480 0.000 0.000 0.186 239 M C 0.982 177.294 176.300 0.020 0.000 0.582 239 M CA 1.216 56.526 55.300 0.017 0.000 0.578 239 M CB -3.005 29.602 32.600 0.012 0.000 2.115 239 M HN 0.734 nan 8.290 nan 0.000 0.611 240 G N 0.223 109.039 108.800 0.027 0.000 2.179 240 G HA2 -0.333 3.627 3.960 0.000 0.000 0.257 240 G HA3 -0.333 3.627 3.960 0.000 0.000 0.257 240 G C 0.294 175.209 174.900 0.025 0.000 1.010 240 G CA 1.079 46.199 45.100 0.034 0.000 0.736 240 G HN 0.604 nan 8.290 nan 0.000 0.513 241 Q N -0.121 119.689 119.800 0.017 0.000 2.096 241 Q HA 0.015 4.355 4.340 0.000 0.000 0.204 241 Q C 2.692 178.688 176.000 -0.006 0.000 0.982 241 Q CA 2.363 58.168 55.803 0.004 0.000 0.850 241 Q CB -0.229 28.511 28.738 0.003 0.000 0.901 241 Q HN 0.769 nan 8.270 nan 0.000 0.422 242 R N -1.033 119.473 120.500 0.010 0.000 2.070 242 R HA -0.105 4.235 4.340 0.000 0.000 0.233 242 R C 2.338 178.607 176.300 -0.052 0.000 1.137 242 R CA 1.555 57.653 56.100 -0.003 0.000 0.945 242 R CB -0.873 29.459 30.300 0.054 0.000 0.845 242 R HN 0.249 nan 8.270 nan 0.000 0.430 243 V N 1.170 121.100 119.914 0.026 0.000 2.427 243 V HA -0.193 3.927 4.120 0.000 0.000 0.248 243 V C 2.091 178.163 176.094 -0.037 0.000 1.051 243 V CA 1.583 63.904 62.300 0.034 0.000 1.048 243 V CB -0.289 31.654 31.823 0.199 0.000 0.666 243 V HN 0.262 nan 8.190 nan 0.000 0.456 244 R N 0.094 120.584 120.500 -0.016 0.000 2.120 244 R HA -0.127 4.213 4.340 0.000 0.000 0.234 244 R C 2.077 178.342 176.300 -0.058 0.000 1.123 244 R CA 1.676 57.761 56.100 -0.025 0.000 0.975 244 R CB -0.404 29.891 30.300 -0.009 0.000 0.866 244 R HN 0.541 nan 8.270 nan 0.000 0.446 245 N N 0.044 118.696 118.700 -0.081 0.000 2.244 245 N HA -0.108 4.633 4.740 0.000 0.000 0.183 245 N C 1.742 177.169 175.510 -0.140 0.000 1.016 245 N CA 0.925 53.918 53.050 -0.095 0.000 0.866 245 N CB -0.124 38.309 38.487 -0.091 0.000 0.980 245 N HN 0.025 nan 8.380 nan 0.000 0.430 246 V N 1.250 121.029 119.914 -0.225 0.000 2.379 246 V HA -0.116 4.004 4.120 0.000 0.000 0.245 246 V C 2.322 178.323 176.094 -0.154 0.000 1.044 246 V CA 1.151 63.277 62.300 -0.291 0.000 1.036 246 V CB -0.411 31.035 31.823 -0.630 0.000 0.664 246 V HN 0.238 nan 8.190 nan 0.000 0.453 247 M N -0.266 119.271 119.600 -0.104 0.000 2.080 247 M HA -0.208 4.272 4.480 0.000 0.000 0.260 247 M C 2.520 178.793 176.300 -0.046 0.000 1.068 247 M CA 1.998 57.271 55.300 -0.046 0.000 1.109 247 M CB -0.576 32.014 32.600 -0.016 0.000 1.342 247 M HN 0.311 nan 8.290 nan 0.000 0.405 248 S N -0.019 115.650 115.700 -0.051 0.000 2.370 248 S HA -0.191 4.279 4.470 0.000 0.000 0.226 248 S C 1.721 176.294 174.600 -0.045 0.000 1.033 248 S CA 1.682 59.856 58.200 -0.044 0.000 1.011 248 S CB -0.264 62.910 63.200 -0.042 0.000 0.852 248 S HN 0.397 nan 8.310 nan 0.000 0.457 249 E N 1.164 121.331 120.200 -0.055 0.000 2.204 249 E HA -0.044 4.306 4.350 0.000 0.000 0.195 249 E C 1.082 177.663 176.600 -0.031 0.000 0.990 249 E CA 0.949 57.323 56.400 -0.043 0.000 0.821 249 E CB -0.186 29.482 29.700 -0.053 0.000 0.750 249 E HN 0.483 nan 8.360 nan 0.000 0.477 250 L N 0.098 121.299 121.223 -0.036 0.000 2.728 250 L HA 0.240 4.581 4.340 0.000 0.000 0.235 250 L C 0.083 176.930 176.870 -0.038 0.000 1.197 250 L CA 0.080 54.905 54.840 -0.026 0.000 0.992 250 L CB -0.106 41.943 42.059 -0.017 0.000 1.263 250 L HN -0.050 nan 8.230 nan 0.000 0.484 251 S N 0.584 116.257 115.700 -0.045 0.000 3.641 251 S HA -0.213 4.257 4.470 0.000 0.000 0.346 251 S C 1.290 175.860 174.600 -0.051 0.000 1.074 251 S CA 0.740 58.905 58.200 -0.058 0.000 1.026 251 S CB -1.479 61.668 63.200 -0.087 0.000 0.908 251 S HN 0.935 nan 8.310 nan 0.000 0.479 252 G N 0.150 108.928 108.800 -0.036 0.000 2.194 252 G HA2 -0.300 3.660 3.960 0.000 0.000 0.236 252 G HA3 -0.300 3.660 3.960 0.000 0.000 0.236 252 G C -0.224 174.667 174.900 -0.014 0.000 0.987 252 G CA 0.398 45.483 45.100 -0.024 0.000 0.635 252 G HN 0.915 nan 8.290 nan 0.000 0.520 253 E N 1.476 121.664 120.200 -0.020 0.000 2.529 253 E HA 0.230 4.580 4.350 0.000 0.000 0.259 253 E C 0.452 177.068 176.600 0.026 0.000 0.966 253 E CA 0.018 56.417 56.400 -0.002 0.000 0.937 253 E CB 0.393 30.090 29.700 -0.004 0.000 0.923 253 E HN 0.165 nan 8.360 nan 0.000 0.468 254 K N 3.782 124.208 120.400 0.044 0.000 2.202 254 K HA 0.308 4.628 4.320 0.000 0.000 0.264 254 K C -0.238 176.407 176.600 0.074 0.000 1.010 254 K CA -0.258 56.061 56.287 0.054 0.000 0.940 254 K CB 0.648 33.179 32.500 0.053 0.000 0.983 254 K HN 0.422 nan 8.250 nan 0.000 0.475 255 I N 1.987 122.612 120.570 0.091 0.000 2.466 255 I HA 0.104 4.274 4.170 0.000 0.000 0.289 255 I C -0.856 175.320 176.117 0.099 0.000 1.026 255 I CA -0.552 60.823 61.300 0.125 0.000 1.078 255 I CB 1.948 40.086 38.000 0.230 0.000 1.249 255 I HN 0.338 nan 8.210 nan 0.000 0.429 256 D N 7.463 127.905 120.400 0.071 0.000 2.303 256 D HA 0.482 5.122 4.640 0.000 0.000 0.236 256 D C -0.259 176.060 176.300 0.031 0.000 1.068 256 D CA -0.078 53.951 54.000 0.047 0.000 0.830 256 D CB 1.890 42.709 40.800 0.031 0.000 1.109 256 D HN 0.251 nan 8.370 nan 0.000 0.496 257 I N 3.158 123.742 120.570 0.023 0.000 2.315 257 I HA 0.222 4.392 4.170 0.000 0.000 0.291 257 I C -0.260 175.860 176.117 0.005 0.000 1.006 257 I CA -0.561 60.729 61.300 -0.017 0.000 1.265 257 I CB 0.892 38.878 38.000 -0.024 0.000 1.387 257 I HN 0.089 nan 8.210 nan 0.000 0.475 258 I N 5.223 125.804 120.570 0.018 0.000 2.474 258 I HA 0.281 4.451 4.170 0.000 0.000 0.294 258 I C -0.154 176.008 176.117 0.074 0.000 1.005 258 I CA -0.756 60.583 61.300 0.065 0.000 1.113 258 I CB 1.578 39.652 38.000 0.123 0.000 1.289 258 I HN 0.422 nan 8.210 nan 0.000 0.436 259 D N 4.690 125.129 120.400 0.064 0.000 2.348 259 D HA 0.042 4.682 4.640 0.000 0.000 0.253 259 D C -0.208 176.120 176.300 0.048 0.000 1.161 259 D CA 0.115 54.140 54.000 0.041 0.000 0.876 259 D CB 0.811 41.617 40.800 0.010 0.000 1.160 259 D HN 0.323 nan 8.370 nan 0.000 0.459 260 Y N 2.146 122.344 120.300 -0.170 0.000 2.457 260 Y HA 0.141 4.691 4.550 0.000 0.000 0.341 260 Y C 0.078 175.748 175.900 -0.384 0.000 1.240 260 Y CA 0.492 58.299 58.100 -0.488 0.000 1.437 260 Y CB 0.730 38.910 38.460 -0.465 0.000 1.328 260 Y HN 0.249 nan 8.280 nan 0.000 0.588 261 D N 3.080 122.640 120.400 -1.400 0.000 2.859 261 D HA 0.102 4.742 4.640 0.000 0.000 0.223 261 D C -0.548 175.068 176.300 -1.141 0.000 1.218 261 D CA -0.405 53.081 54.000 -0.856 0.000 0.850 261 D CB 1.830 42.406 40.800 -0.372 0.000 1.656 261 D HN 0.677 nan 8.370 nan 0.000 0.484 262 D N 0.891 120.947 120.400 -0.574 0.000 2.224 262 D HA -0.086 4.554 4.640 0.000 0.000 0.205 262 D C 0.123 176.307 176.300 -0.193 0.000 0.965 262 D CA 0.817 54.640 54.000 -0.294 0.000 0.852 262 D CB 0.177 40.946 40.800 -0.052 0.000 0.947 262 D HN 0.424 nan 8.370 nan 0.000 0.494 263 D N 0.062 120.346 120.400 -0.193 0.000 2.338 263 D HA 0.048 4.688 4.640 0.000 0.000 0.255 263 D C -1.671 174.528 176.300 -0.169 0.000 1.237 263 D CA -1.649 52.271 54.000 -0.134 0.000 0.883 263 D CB 1.714 42.444 40.800 -0.117 0.000 1.087 263 D HN -0.162 nan 8.370 nan 0.000 0.485 264 P HA -0.233 nan 4.420 nan 0.000 0.216 264 P C 0.920 177.891 177.300 -0.549 0.000 1.157 264 P CA 1.668 64.553 63.100 -0.359 0.000 0.880 264 P CB 0.127 31.589 31.700 -0.396 0.000 0.791 265 A N -0.537 122.020 122.820 -0.439 0.000 1.933 265 A HA -0.197 4.123 4.320 0.000 0.000 0.218 265 A C 2.251 179.694 177.584 -0.236 0.000 1.175 265 A CA 1.394 53.212 52.037 -0.363 0.000 0.628 265 A CB -0.902 17.957 19.000 -0.235 0.000 0.814 265 A HN 0.086 nan 8.150 nan 0.000 0.444 266 R N -1.902 118.495 120.500 -0.172 0.000 2.090 266 R HA 0.012 4.352 4.340 0.000 0.000 0.228 266 R C 2.071 178.337 176.300 -0.057 0.000 1.110 266 R CA 1.247 57.280 56.100 -0.111 0.000 0.973 266 R CB -0.455 29.783 30.300 -0.103 0.000 0.869 266 R HN 0.686 nan 8.270 nan 0.000 0.440 267 F N 1.009 120.783 119.950 -0.292 0.000 2.126 267 F HA -0.251 4.276 4.527 0.000 0.000 0.299 267 F C 2.091 177.759 175.800 -0.219 0.000 1.096 267 F CA 0.859 58.692 58.000 -0.278 0.000 1.255 267 F CB 0.136 38.925 39.000 -0.351 0.000 0.997 267 F HN -0.218 nan 8.300 nan 0.000 0.479 268 V N 0.478 120.208 119.914 -0.307 0.000 2.358 268 V HA -0.314 3.806 4.120 0.000 0.000 0.246 268 V C 2.659 178.634 176.094 -0.199 0.000 1.047 268 V CA 1.720 63.812 62.300 -0.347 0.000 1.035 268 V CB -1.194 30.408 31.823 -0.368 0.000 0.658 268 V HN 0.482 nan 8.190 nan 0.000 0.452 269 A N 0.308 123.040 122.820 -0.147 0.000 1.902 269 A HA -0.232 4.088 4.320 0.000 0.000 0.217 269 A C 2.045 179.590 177.584 -0.065 0.000 1.181 269 A CA 2.089 54.069 52.037 -0.096 0.000 0.623 269 A CB -0.666 18.285 19.000 -0.081 0.000 0.818 269 A HN 0.587 nan 8.150 nan 0.000 0.443 270 N N 0.471 119.150 118.700 -0.035 0.000 2.120 270 N HA -0.076 4.664 4.740 0.000 0.000 0.188 270 N C 1.795 177.305 175.510 0.000 0.000 1.024 270 N CA 1.562 54.618 53.050 0.009 0.000 0.852 270 N CB -0.594 37.940 38.487 0.078 0.000 1.003 270 N HN 0.458 nan 8.380 nan 0.000 0.424 271 A N 0.588 123.380 122.820 -0.047 0.000 2.015 271 A HA -0.001 4.319 4.320 0.000 0.000 0.219 271 A C 2.172 179.714 177.584 -0.069 0.000 1.163 271 A CA 0.728 52.716 52.037 -0.082 0.000 0.646 271 A CB -0.556 18.293 19.000 -0.252 0.000 0.806 271 A HN 0.237 nan 8.150 nan 0.000 0.448 272 L N -0.357 120.822 121.223 -0.073 0.000 2.478 272 L HA 0.005 4.345 4.340 0.000 0.000 0.223 272 L C 1.352 178.195 176.870 -0.045 0.000 1.140 272 L CA -0.110 54.692 54.840 -0.062 0.000 0.842 272 L CB -0.282 41.735 42.059 -0.070 0.000 0.953 272 L HN 0.292 nan 8.230 nan 0.000 0.452 273 S N 0.283 115.963 115.700 -0.033 0.000 2.571 273 S HA -0.020 4.450 4.470 0.000 0.000 0.298 273 S C -1.402 173.189 174.600 -0.016 0.000 1.280 273 S CA -0.936 57.252 58.200 -0.020 0.000 1.052 273 S CB 0.697 63.894 63.200 -0.005 0.000 0.799 273 S HN 0.022 nan 8.310 nan 0.000 0.501 274 P HA 0.184 nan 4.420 nan 0.000 0.245 274 P C -0.146 177.134 177.300 -0.034 0.000 1.212 274 P CA 0.130 63.221 63.100 -0.015 0.000 0.774 274 P CB -0.078 31.618 31.700 -0.007 0.000 0.999 275 A N 0.284 123.072 122.820 -0.052 0.000 2.483 275 A HA 0.212 4.532 4.320 0.000 0.000 0.238 275 A C 0.482 178.020 177.584 -0.077 0.000 1.070 275 A CA 0.311 52.297 52.037 -0.086 0.000 0.770 275 A CB -0.013 18.930 19.000 -0.096 0.000 1.008 275 A HN -0.109 nan 8.150 nan 0.000 0.497 276 K N -0.005 120.337 120.400 -0.097 0.000 2.118 276 K HA 0.520 4.840 4.320 0.000 0.000 0.264 276 K C -0.393 176.163 176.600 -0.073 0.000 1.000 276 K CA -0.295 55.952 56.287 -0.066 0.000 0.929 276 K CB 1.493 33.966 32.500 -0.045 0.000 1.021 276 K HN 0.800 nan 8.250 nan 0.000 0.463 277 V N 2.312 122.195 119.914 -0.051 0.000 2.735 277 V HA 0.372 4.492 4.120 0.000 0.000 0.310 277 V C 0.138 176.211 176.094 -0.035 0.000 1.061 277 V CA -0.608 61.661 62.300 -0.051 0.000 0.913 277 V CB 1.968 33.756 31.823 -0.058 0.000 1.005 277 V HN 0.493 nan 8.190 nan 0.000 0.428 278 V N 4.038 123.934 119.914 -0.031 0.000 2.331 278 V HA 0.190 4.310 4.120 0.000 0.000 0.242 278 V C 1.048 177.128 176.094 -0.024 0.000 1.034 278 V CA 1.719 64.008 62.300 -0.018 0.000 1.027 278 V CB 0.285 32.102 31.823 -0.010 0.000 0.667 278 V HN 1.182 nan 8.190 nan 0.000 0.457 279 S N -1.577 114.105 115.700 -0.030 0.000 2.570 279 S HA 0.701 5.171 4.470 0.000 0.000 0.270 279 S C -1.361 173.213 174.600 -0.044 0.000 1.149 279 S CA -0.635 57.544 58.200 -0.034 0.000 0.837 279 S CB 2.272 65.458 63.200 -0.024 0.000 1.124 279 S HN -0.051 nan 8.310 nan 0.000 0.465 280 V N 1.916 121.798 119.914 -0.054 0.000 2.531 280 V HA 0.692 4.812 4.120 0.000 0.000 0.301 280 V C -0.496 175.565 176.094 -0.056 0.000 1.034 280 V CA -0.487 61.773 62.300 -0.068 0.000 0.865 280 V CB 1.767 33.522 31.823 -0.114 0.000 0.995 280 V HN 0.984 nan 8.190 nan 0.000 0.424 281 S N 3.183 118.864 115.700 -0.031 0.000 2.473 281 S HA 0.557 5.027 4.470 0.000 0.000 0.307 281 S C -0.312 174.303 174.600 0.026 0.000 1.094 281 S CA -0.574 57.622 58.200 -0.006 0.000 1.070 281 S CB 1.907 65.111 63.200 0.007 0.000 1.019 281 S HN 0.452 nan 8.310 nan 0.000 0.480 282 V N 5.061 125.002 119.914 0.046 0.000 2.405 282 V HA 0.110 4.230 4.120 0.000 0.000 0.264 282 V C 0.804 176.975 176.094 0.128 0.000 1.048 282 V CA -0.118 62.270 62.300 0.145 0.000 0.966 282 V CB 0.181 32.110 31.823 0.177 0.000 1.015 282 V HN 0.805 nan 8.190 nan 0.000 0.477 283 I N 2.436 123.091 120.570 0.141 0.000 2.339 283 I HA 0.104 4.274 4.170 0.000 0.000 0.245 283 I C 0.957 177.117 176.117 0.070 0.000 1.096 283 I CA 1.225 62.576 61.300 0.084 0.000 1.408 283 I CB -0.243 37.798 38.000 0.069 0.000 1.092 283 I HN 0.634 nan 8.210 nan 0.000 0.423 284 D N -0.134 120.312 120.400 0.077 0.000 2.375 284 D HA 0.105 4.745 4.640 0.000 0.000 0.241 284 D C 0.635 176.922 176.300 -0.021 0.000 1.361 284 D CA -0.163 53.847 54.000 0.017 0.000 0.995 284 D CB 1.489 42.274 40.800 -0.024 0.000 1.312 284 D HN 0.074 nan 8.370 nan 0.000 0.576 285 Q N 1.550 121.371 119.800 0.035 0.000 2.050 285 Q HA -0.110 4.230 4.340 0.000 0.000 0.202 285 Q C 1.139 177.077 176.000 -0.105 0.000 0.980 285 Q CA 1.645 57.478 55.803 0.050 0.000 0.840 285 Q CB 0.420 29.229 28.738 0.117 0.000 0.898 285 Q HN 0.444 nan 8.270 nan 0.000 0.424 286 T N 0.245 114.754 114.554 -0.074 0.000 2.746 286 T HA -0.092 4.258 4.350 0.000 0.000 0.267 286 T C 1.461 176.057 174.700 -0.174 0.000 1.039 286 T CA 1.248 63.290 62.100 -0.097 0.000 1.142 286 T CB -0.177 68.657 68.868 -0.056 0.000 0.866 286 T HN 0.387 nan 8.240 nan 0.000 0.444 287 A N 0.599 123.306 122.820 -0.187 0.000 2.251 287 A HA 0.222 4.542 4.320 0.000 0.000 0.209 287 A C 0.724 178.069 177.584 -0.399 0.000 1.187 287 A CA -0.163 51.741 52.037 -0.222 0.000 0.823 287 A CB -0.292 18.624 19.000 -0.141 0.000 0.846 287 A HN 0.476 nan 8.150 nan 0.000 0.486 288 R N -1.721 118.372 120.500 -0.677 0.000 3.205 288 R HA -0.198 4.142 4.340 0.000 0.000 0.249 288 R C -0.036 175.735 176.300 -0.881 0.000 0.937 288 R CA 0.611 55.771 56.100 -1.568 0.000 0.641 288 R CB -2.371 26.997 30.300 -1.553 0.000 1.114 288 R HN 0.767 nan 8.270 nan 0.000 0.451 289 A N 0.529 123.164 122.820 -0.308 0.000 2.318 289 A HA 0.841 5.161 4.320 0.000 0.000 0.317 289 A C -0.157 177.611 177.584 0.306 0.000 1.159 289 A CA 0.136 52.203 52.037 0.050 0.000 0.799 289 A CB 1.697 20.691 19.000 -0.011 0.000 1.194 289 A HN 0.510 nan 8.150 nan 0.000 0.479 290 A N 2.299 125.309 122.820 0.317 0.000 2.435 290 A HA 0.832 5.152 4.320 0.000 0.000 0.304 290 A C -0.283 177.362 177.584 0.101 0.000 1.064 290 A CA -0.707 51.471 52.037 0.234 0.000 0.727 290 A CB 1.209 20.326 19.000 0.195 0.000 1.284 290 A HN 0.889 nan 8.150 nan 0.000 0.415 291 R N 1.186 121.720 120.500 0.057 0.000 2.393 291 R HA 0.655 4.995 4.340 0.000 0.000 0.310 291 R C -1.643 174.657 176.300 -0.000 0.000 0.968 291 R CA -0.268 55.847 56.100 0.024 0.000 0.867 291 R CB 1.425 31.737 30.300 0.020 0.000 1.124 291 R HN 0.511 nan 8.270 nan 0.000 0.450 292 V N 4.830 124.737 119.914 -0.012 0.000 2.604 292 V HA 0.428 4.548 4.120 0.000 0.000 0.305 292 V C -0.596 175.480 176.094 -0.029 0.000 1.043 292 V CA -0.815 61.467 62.300 -0.031 0.000 0.888 292 V CB 2.084 33.880 31.823 -0.045 0.000 0.995 292 V HN 0.488 nan 8.190 nan 0.000 0.429 293 V N 5.177 125.072 119.914 -0.031 0.000 2.459 293 V HA 0.669 4.790 4.120 0.000 0.000 0.295 293 V C -0.168 175.904 176.094 -0.038 0.000 1.029 293 V CA -0.478 61.805 62.300 -0.028 0.000 0.874 293 V CB 1.882 33.694 31.823 -0.018 0.000 0.985 293 V HN 0.775 nan 8.190 nan 0.000 0.438 294 V N 3.277 123.163 119.914 -0.047 0.000 3.046 294 V HA 0.778 4.898 4.120 0.000 0.000 0.316 294 V C -2.830 173.226 176.094 -0.063 0.000 1.104 294 V CA -3.104 59.154 62.300 -0.069 0.000 1.006 294 V CB 1.988 33.749 31.823 -0.103 0.000 1.058 294 V HN 0.644 nan 8.190 nan 0.000 0.440 295 P HA 0.098 nan 4.420 nan 0.000 0.265 295 P C 0.208 177.480 177.300 -0.046 0.000 1.187 295 P CA 0.540 63.632 63.100 -0.013 0.000 0.766 295 P CB 0.400 32.105 31.700 0.008 0.000 0.820 296 D N 2.470 122.903 120.400 0.055 0.000 2.182 296 D HA -0.209 4.431 4.640 0.000 0.000 0.201 296 D C 1.223 177.557 176.300 0.057 0.000 0.986 296 D CA 1.094 55.121 54.000 0.045 0.000 0.847 296 D CB -0.430 40.414 40.800 0.073 0.000 0.942 296 D HN 0.497 nan 8.370 nan 0.000 0.467 297 F N -0.682 119.265 119.950 -0.004 0.000 2.802 297 F HA 0.238 4.765 4.527 -0.000 0.000 0.300 297 F C 1.558 177.355 175.800 -0.004 0.000 1.168 297 F CA 0.229 58.227 58.000 -0.004 0.000 1.433 297 F CB -0.149 38.849 39.000 -0.003 0.000 1.115 297 F HN -0.053 nan 8.300 nan 0.000 0.582 298 Q N -0.211 119.254 119.800 -0.560 0.000 2.164 298 Q HA 0.143 4.483 4.340 0.000 0.000 0.226 298 Q C 1.647 177.501 176.000 -0.243 0.000 0.813 298 Q CA -0.250 55.240 55.803 -0.523 0.000 0.978 298 Q CB 0.304 28.587 28.738 -0.759 0.000 1.149 298 Q HN 0.377 nan 8.270 nan 0.000 0.489 299 L N 0.610 121.737 121.223 -0.160 0.000 2.021 299 L HA -0.244 4.096 4.340 0.000 0.000 0.215 299 L C 1.985 178.811 176.870 -0.074 0.000 1.074 299 L CA 2.030 56.814 54.840 -0.093 0.000 0.760 299 L CB -0.753 41.274 42.059 -0.053 0.000 0.889 299 L HN 0.086 nan 8.230 nan 0.000 0.433 300 S N -1.026 114.638 115.700 -0.061 0.000 2.399 300 S HA -0.151 4.319 4.470 0.000 0.000 0.231 300 S C 1.783 176.352 174.600 -0.051 0.000 1.022 300 S CA 1.281 59.455 58.200 -0.043 0.000 0.983 300 S CB -0.370 62.816 63.200 -0.024 0.000 0.803 300 S HN 0.448 nan 8.310 nan 0.000 0.480 301 L N 1.877 123.056 121.223 -0.074 0.000 2.027 301 L HA 0.056 4.396 4.340 0.000 0.000 0.206 301 L C 2.336 179.163 176.870 -0.070 0.000 1.074 301 L CA 1.877 56.675 54.840 -0.071 0.000 0.745 301 L CB -1.018 40.984 42.059 -0.095 0.000 0.898 301 L HN 0.216 nan 8.230 nan 0.000 0.433 302 A N 0.033 122.800 122.820 -0.088 0.000 1.892 302 A HA -0.229 4.091 4.320 0.000 0.000 0.218 302 A C 2.243 179.793 177.584 -0.056 0.000 1.188 302 A CA 2.499 54.491 52.037 -0.076 0.000 0.631 302 A CB -1.025 17.924 19.000 -0.085 0.000 0.822 302 A HN 0.557 nan 8.150 nan 0.000 0.447 303 I N -1.228 119.312 120.570 -0.050 0.000 2.286 303 I HA 0.163 4.333 4.170 0.000 0.000 0.245 303 I C 1.400 177.496 176.117 -0.035 0.000 1.104 303 I CA 0.826 62.103 61.300 -0.039 0.000 1.397 303 I CB -0.820 37.160 38.000 -0.034 0.000 1.072 303 I HN 0.564 nan 8.210 nan 0.000 0.417 304 G N 1.788 110.567 108.800 -0.036 0.000 2.733 304 G HA2 -0.262 3.698 3.960 0.000 0.000 0.686 304 G HA3 -0.262 3.698 3.960 0.000 0.000 0.686 304 G C -0.220 174.662 174.900 -0.030 0.000 1.373 304 G CA -0.502 44.580 45.100 -0.031 0.000 0.838 304 G HN 0.375 nan 8.290 nan 0.000 0.588 305 K N 1.134 121.516 120.400 -0.029 0.000 2.453 305 K HA 0.224 4.544 4.320 0.000 0.000 0.280 305 K C 1.068 177.643 176.600 -0.043 0.000 1.045 305 K CA 1.186 57.453 56.287 -0.033 0.000 1.059 305 K CB -0.212 32.268 32.500 -0.032 0.000 0.901 305 K HN 0.737 nan 8.250 nan 0.000 0.475 306 E N 2.436 122.613 120.200 -0.039 0.000 2.883 306 E HA -0.258 4.092 4.350 0.000 0.000 0.271 306 E C 0.459 177.035 176.600 -0.039 0.000 1.049 306 E CA 0.527 56.902 56.400 -0.041 0.000 0.817 306 E CB -1.647 28.020 29.700 -0.057 0.000 1.407 306 E HN 1.155 nan 8.360 nan 0.000 0.434 307 G N 0.533 109.313 108.800 -0.034 0.000 2.160 307 G HA2 -0.421 3.539 3.960 0.000 0.000 0.244 307 G HA3 -0.421 3.539 3.960 0.000 0.000 0.244 307 G C 0.462 175.343 174.900 -0.031 0.000 1.022 307 G CA 0.900 45.982 45.100 -0.031 0.000 0.741 307 G HN 0.459 nan 8.290 nan 0.000 0.508 308 Q N -0.388 119.391 119.800 -0.035 0.000 2.084 308 Q HA -0.147 4.193 4.340 0.000 0.000 0.202 308 Q C 2.329 178.315 176.000 -0.023 0.000 0.978 308 Q CA 1.921 57.705 55.803 -0.031 0.000 0.844 308 Q CB -0.198 28.519 28.738 -0.035 0.000 0.898 308 Q HN 0.601 nan 8.270 nan 0.000 0.426 309 N N -0.177 118.508 118.700 -0.025 0.000 2.084 309 N HA -0.146 4.594 4.740 0.000 0.000 0.190 309 N C 1.570 177.061 175.510 -0.031 0.000 1.030 309 N CA 1.771 54.805 53.050 -0.025 0.000 0.849 309 N CB -0.260 38.208 38.487 -0.030 0.000 1.012 309 N HN 0.348 nan 8.380 nan 0.000 0.423 310 A N 0.659 123.459 122.820 -0.032 0.000 1.877 310 A HA -0.157 4.163 4.320 0.000 0.000 0.216 310 A C 2.224 179.791 177.584 -0.027 0.000 1.186 310 A CA 1.607 53.625 52.037 -0.032 0.000 0.620 310 A CB -0.772 18.212 19.000 -0.028 0.000 0.822 310 A HN 0.404 nan 8.150 nan 0.000 0.443 311 R N -0.358 120.128 120.500 -0.023 0.000 2.083 311 R HA -0.095 4.245 4.340 0.000 0.000 0.237 311 R C 1.983 178.273 176.300 -0.017 0.000 1.137 311 R CA 1.781 57.870 56.100 -0.018 0.000 0.951 311 R CB -0.408 29.882 30.300 -0.018 0.000 0.851 311 R HN 0.522 nan 8.270 nan 0.000 0.434 312 L N -0.015 121.198 121.223 -0.017 0.000 2.109 312 L HA -0.053 4.287 4.340 0.000 0.000 0.207 312 L C 2.711 179.564 176.870 -0.028 0.000 1.086 312 L CA 1.036 55.869 54.840 -0.012 0.000 0.760 312 L CB -0.541 41.517 42.059 -0.002 0.000 0.910 312 L HN 0.347 nan 8.230 nan 0.000 0.437 313 A N 0.272 123.066 122.820 -0.044 0.000 1.902 313 A HA -0.193 4.127 4.320 0.000 0.000 0.217 313 A C 2.534 180.062 177.584 -0.094 0.000 1.181 313 A CA 1.818 53.804 52.037 -0.085 0.000 0.623 313 A CB -0.653 18.294 19.000 -0.089 0.000 0.818 313 A HN 0.399 nan 8.150 nan 0.000 0.443 314 A N -0.423 122.369 122.820 -0.046 0.000 1.902 314 A HA -0.141 4.179 4.320 0.000 0.000 0.217 314 A C 2.253 179.833 177.584 -0.007 0.000 1.181 314 A CA 1.538 53.567 52.037 -0.014 0.000 0.623 314 A CB -0.425 18.575 19.000 0.001 0.000 0.818 314 A HN 0.539 nan 8.150 nan 0.000 0.443 315 R N -1.313 119.181 120.500 -0.010 0.000 2.092 315 R HA -0.033 4.307 4.340 0.000 0.000 0.231 315 R C 2.084 178.391 176.300 0.013 0.000 1.119 315 R CA 1.218 57.320 56.100 0.004 0.000 0.970 315 R CB -0.427 29.876 30.300 0.004 0.000 0.864 315 R HN 0.483 nan 8.270 nan 0.000 0.440 316 L N 0.606 121.822 121.223 -0.011 0.000 2.017 316 L HA -0.159 4.181 4.340 0.000 0.000 0.208 316 L C 2.283 179.151 176.870 -0.004 0.000 1.073 316 L CA 2.220 57.065 54.840 0.008 0.000 0.745 316 L CB -0.518 41.526 42.059 -0.025 0.000 0.894 316 L HN 0.265 nan 8.230 nan 0.000 0.432 317 T N -4.301 110.143 114.554 -0.184 0.000 3.067 317 T HA 0.232 4.582 4.350 0.000 0.000 0.257 317 T C 1.535 176.344 174.700 0.182 0.000 1.105 317 T CA 0.434 62.392 62.100 -0.236 0.000 1.104 317 T CB -0.204 68.357 68.868 -0.512 0.000 0.925 317 T HN 0.599 nan 8.240 nan 0.000 0.498 318 G N 0.328 109.204 108.800 0.127 0.000 2.162 318 G HA2 -0.221 3.739 3.960 0.000 0.000 0.260 318 G HA3 -0.221 3.739 3.960 0.000 0.000 0.260 318 G C -0.224 174.713 174.900 0.062 0.000 0.976 318 G CA 0.006 45.170 45.100 0.107 0.000 0.655 318 G HN 0.568 nan 8.290 nan 0.000 0.533 319 W N 0.622 121.881 121.300 -0.069 0.000 2.512 319 W HA 0.744 5.403 4.660 -0.000 0.000 0.335 319 W C 0.919 177.401 176.519 -0.062 0.000 1.088 319 W CA -1.029 56.279 57.345 -0.062 0.000 1.236 319 W CB 0.780 30.190 29.460 -0.084 0.000 1.307 319 W HN 0.004 nan 8.180 nan 0.000 0.567 320 R N 2.927 123.494 120.500 0.112 0.000 2.390 320 R HA 0.474 4.814 4.340 0.000 0.000 0.291 320 R C -0.708 175.664 176.300 0.121 0.000 1.070 320 R CA -0.462 55.680 56.100 0.069 0.000 1.014 320 R CB 0.620 30.924 30.300 0.007 0.000 1.007 320 R HN 0.391 nan 8.270 nan 0.000 0.466 321 I N 2.101 122.710 120.570 0.064 0.000 2.448 321 I HA 0.116 4.286 4.170 0.000 0.000 0.281 321 I C -0.727 175.401 176.117 0.019 0.000 1.027 321 I CA -0.680 60.647 61.300 0.045 0.000 1.111 321 I CB 1.709 39.717 38.000 0.013 0.000 1.236 321 I HN 0.396 nan 8.210 nan 0.000 0.452 322 D N 7.497 127.910 120.400 0.022 0.000 2.359 322 D HA 0.472 5.112 4.640 0.000 0.000 0.230 322 D C -0.449 175.850 176.300 -0.002 0.000 1.118 322 D CA -0.047 53.958 54.000 0.009 0.000 0.844 322 D CB 0.930 41.739 40.800 0.015 0.000 1.059 322 D HN 0.302 nan 8.370 nan 0.000 0.493 323 I N 4.072 124.636 120.570 -0.011 0.000 2.437 323 I HA 0.481 4.651 4.170 0.000 0.000 0.298 323 I C 0.500 176.606 176.117 -0.019 0.000 0.984 323 I CA -0.826 60.462 61.300 -0.021 0.000 1.214 323 I CB 1.179 39.161 38.000 -0.031 0.000 1.365 323 I HN 0.093 nan 8.210 nan 0.000 0.469 324 R N 3.279 123.767 120.500 -0.020 0.000 2.698 324 R HA 0.494 4.834 4.340 0.000 0.000 0.275 324 R C -0.373 175.915 176.300 -0.020 0.000 1.001 324 R CA -0.798 55.292 56.100 -0.016 0.000 0.896 324 R CB 2.101 32.396 30.300 -0.009 0.000 1.218 324 R HN 0.804 nan 8.270 nan 0.000 0.462 325 G N 0.008 108.799 108.800 -0.016 0.000 2.580 325 G HA2 0.129 4.089 3.960 0.000 0.000 0.278 325 G HA3 0.129 4.089 3.960 0.000 0.000 0.278 325 G C 0.187 175.086 174.900 -0.002 0.000 1.212 325 G CA -0.337 44.755 45.100 -0.013 0.000 0.939 325 G HN 0.653 nan 8.290 nan 0.000 0.513 326 D N -1.105 119.299 120.400 0.007 0.000 2.395 326 D HA 0.338 4.978 4.640 0.000 0.000 0.226 326 D C 1.010 177.321 176.300 0.019 0.000 1.146 326 D CA -0.116 53.892 54.000 0.013 0.000 0.830 326 D CB 0.023 40.834 40.800 0.018 0.000 0.958 326 D HN 0.445 nan 8.370 nan 0.000 0.501 327 A N 1.015 123.846 122.820 0.019 0.000 2.322 327 A HA 0.528 4.848 4.320 0.000 0.000 0.269 327 A C -2.191 175.400 177.584 0.013 0.000 1.094 327 A CA -1.288 50.761 52.037 0.020 0.000 0.807 327 A CB -0.129 18.884 19.000 0.022 0.000 1.047 327 A HN 0.023 nan 8.150 nan 0.000 0.487 328 P HA 0.236 nan 4.420 nan 0.000 0.258 328 P C -2.018 175.287 177.300 0.007 0.000 1.187 328 P CA -0.163 62.942 63.100 0.008 0.000 0.767 328 P CB -0.256 31.448 31.700 0.008 0.000 0.770 329 P HA 0.000 nan 4.420 nan 0.000 0.216 329 P CA 0.000 63.103 63.100 0.005 0.000 0.800 329 P CB 0.000 31.702 31.700 0.004 0.000 0.726