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 1uth_1_A DATA FIRST_RESID 86 DATA SEQUENCE TRNSFDPFAS TRTFNLAMTD IGEMYFMPPL MEALAQRAPH IQISTLRPNA DATA SEQUENCE GNLKEDMESG AVDLALGLLP ELQTGFFQRR LFRHRYVCMF RKDHPSAKSP DATA SEQUENCE MSLKQFSELE HVGVVALNTG HGEVDGLLER AGIKRRMRLV VPHFIAIGPI DATA SEQUENCE LHSTDLIATV PQRFAVRCEV PFGLTTSPHP AKLPDIAINL FWHAKYNRDP DATA SEQUENCE GNMWLRQLFV ELFSEAHHH 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 86 T HA 0.000 nan 4.350 nan 0.000 0.228 86 T C 0.000 174.749 174.700 0.081 0.000 1.109 86 T CA 0.000 62.124 62.100 0.039 0.000 1.349 86 T CB 0.000 68.885 68.868 0.029 0.000 0.612 87 R N 1.584 122.126 120.500 0.070 0.000 2.062 87 R HA 0.110 4.450 4.340 0.000 0.000 0.231 87 R C 2.036 178.392 176.300 0.093 0.000 1.136 87 R CA 2.267 58.418 56.100 0.085 0.000 0.948 87 R CB -1.679 28.658 30.300 0.062 0.000 0.845 87 R HN 0.587 nan 8.270 nan 0.000 0.430 88 N N 0.081 118.823 118.700 0.070 0.000 2.463 88 N HA 0.009 4.749 4.740 0.000 0.000 0.181 88 N C 0.235 175.789 175.510 0.073 0.000 1.078 88 N CA 1.001 54.088 53.050 0.062 0.000 0.902 88 N CB 0.468 38.979 38.487 0.040 0.000 0.970 88 N HN 0.693 nan 8.380 nan 0.000 0.451 89 S N -1.298 114.455 115.700 0.088 0.000 2.697 89 S HA 0.675 5.145 4.470 0.000 0.000 0.289 89 S C -1.283 173.427 174.600 0.184 0.000 1.149 89 S CA -0.924 57.343 58.200 0.111 0.000 0.850 89 S CB 1.896 65.133 63.200 0.062 0.000 1.151 89 S HN -0.011 nan 8.310 nan 0.000 0.491 90 F N 1.289 121.235 119.950 -0.006 0.000 2.573 90 F HA 0.549 5.076 4.527 0.000 0.000 0.316 90 F C -1.639 174.103 175.800 -0.096 0.000 1.148 90 F CA -0.532 57.446 58.000 -0.038 0.000 0.940 90 F CB 1.921 40.916 39.000 -0.009 0.000 1.214 90 F HN 0.755 nan 8.300 nan 0.000 0.448 91 D N 8.273 128.212 120.400 -0.769 0.000 2.461 91 D HA 0.421 5.061 4.640 0.000 0.000 0.240 91 D C -2.037 173.711 176.300 -0.919 0.000 1.094 91 D CA -2.545 51.090 54.000 -0.609 0.000 0.868 91 D CB 1.991 42.598 40.800 -0.321 0.000 1.062 91 D HN 0.169 nan 8.370 nan 0.000 0.530 92 P HA -0.130 nan 4.420 nan 0.000 0.216 92 P C 1.227 178.330 177.300 -0.328 0.000 1.153 92 P CA 0.787 63.415 63.100 -0.786 0.000 0.858 92 P CB 0.039 31.302 31.700 -0.728 0.000 0.789 93 F N -0.765 119.021 119.950 -0.273 0.000 2.604 93 F HA 0.120 4.647 4.527 0.000 0.000 0.298 93 F C 1.902 177.675 175.800 -0.046 0.000 1.131 93 F CA 0.886 58.833 58.000 -0.089 0.000 1.457 93 F CB -0.064 38.902 39.000 -0.056 0.000 1.095 93 F HN -0.115 nan 8.300 nan 0.000 0.574 94 A N -1.672 121.099 122.820 -0.082 0.000 2.456 94 A HA 0.230 4.550 4.320 0.000 0.000 0.237 94 A C 1.049 178.497 177.584 -0.226 0.000 1.217 94 A CA 0.107 52.032 52.037 -0.188 0.000 0.962 94 A CB -0.445 18.463 19.000 -0.154 0.000 1.079 94 A HN 0.096 nan 8.150 nan 0.000 0.536 95 S N -0.453 115.089 115.700 -0.264 0.000 2.568 95 S HA 0.264 4.734 4.470 0.000 0.000 0.282 95 S C 0.881 175.453 174.600 -0.047 0.000 1.338 95 S CA 0.941 59.017 58.200 -0.207 0.000 1.045 95 S CB 0.665 63.686 63.200 -0.298 0.000 0.873 95 S HN 0.291 nan 8.310 nan 0.000 0.516 96 T N 3.203 117.743 114.554 -0.023 0.000 3.043 96 T HA 0.232 4.582 4.350 0.000 0.000 0.272 96 T C 0.568 175.273 174.700 0.008 0.000 0.990 96 T CA -0.383 61.722 62.100 0.009 0.000 0.897 96 T CB -0.044 68.807 68.868 -0.027 0.000 1.111 96 T HN 0.655 nan 8.240 nan 0.000 0.529 97 R N 1.420 121.919 120.500 -0.001 0.000 2.679 97 R HA 0.183 4.523 4.340 0.000 0.000 0.268 97 R C -0.681 175.547 176.300 -0.121 0.000 1.044 97 R CA 0.615 56.654 56.100 -0.103 0.000 1.105 97 R CB 0.369 30.554 30.300 -0.193 0.000 0.989 97 R HN 0.030 nan 8.270 nan 0.000 0.447 98 T N 4.728 119.176 114.554 -0.175 0.000 2.749 98 T HA 0.350 4.700 4.350 0.000 0.000 0.287 98 T C -0.957 173.630 174.700 -0.188 0.000 0.970 98 T CA -0.166 61.886 62.100 -0.081 0.000 0.980 98 T CB 0.230 69.083 68.868 -0.026 0.000 0.924 98 T HN 0.310 nan 8.240 nan 0.000 0.456 99 F N 3.073 123.076 119.950 0.088 0.000 2.436 99 F HA 0.406 4.933 4.527 0.000 0.000 0.340 99 F C 0.972 176.809 175.800 0.061 0.000 1.113 99 F CA -0.813 57.232 58.000 0.074 0.000 1.022 99 F CB 1.195 40.261 39.000 0.109 0.000 1.128 99 F HN 0.378 nan 8.300 nan 0.000 0.466 100 N N 3.853 122.681 118.700 0.214 0.000 2.443 100 N HA 0.425 5.165 4.740 0.000 0.000 0.269 100 N C -1.941 173.631 175.510 0.104 0.000 0.985 100 N CA -0.495 52.630 53.050 0.125 0.000 0.921 100 N CB 1.192 39.719 38.487 0.067 0.000 1.195 100 N HN 0.358 nan 8.380 nan 0.000 0.492 101 L N 2.623 123.902 121.223 0.092 0.000 2.343 101 L HA 0.485 4.825 4.340 0.000 0.000 0.278 101 L C 0.002 176.899 176.870 0.046 0.000 0.996 101 L CA -0.888 53.985 54.840 0.056 0.000 0.831 101 L CB 1.152 43.261 42.059 0.082 0.000 1.232 101 L HN 0.515 nan 8.230 nan 0.000 0.413 102 A N 5.452 128.286 122.820 0.023 0.000 2.328 102 A HA 0.833 5.153 4.320 0.000 0.000 0.284 102 A C -0.254 177.355 177.584 0.041 0.000 1.160 102 A CA -0.141 51.913 52.037 0.029 0.000 0.818 102 A CB 0.419 19.425 19.000 0.009 0.000 1.087 102 A HN 0.739 nan 8.150 nan 0.000 0.504 103 M N 1.762 121.409 119.600 0.078 0.000 2.414 103 M HA 0.252 4.732 4.480 0.000 0.000 0.287 103 M C 0.249 176.629 176.300 0.134 0.000 1.181 103 M CA -0.416 54.965 55.300 0.136 0.000 0.933 103 M CB 2.660 35.366 32.600 0.177 0.000 1.732 103 M HN 0.916 nan 8.290 nan 0.000 0.486 104 T N -2.418 112.230 114.554 0.156 0.000 2.698 104 T HA 0.149 4.499 4.350 0.000 0.000 0.295 104 T C 0.889 175.666 174.700 0.129 0.000 1.007 104 T CA 0.200 62.382 62.100 0.136 0.000 0.980 104 T CB 0.387 69.333 68.868 0.131 0.000 1.036 104 T HN 0.782 nan 8.240 nan 0.000 0.526 105 D N 0.349 120.823 120.400 0.123 0.000 2.144 105 D HA -0.157 4.483 4.640 0.000 0.000 0.199 105 D C 2.016 178.375 176.300 0.099 0.000 0.984 105 D CA 0.946 55.020 54.000 0.124 0.000 0.834 105 D CB -0.418 40.478 40.800 0.160 0.000 0.955 105 D HN 0.457 nan 8.370 nan 0.000 0.465 106 I N 1.474 122.042 120.570 -0.004 0.000 2.179 106 I HA -0.105 4.065 4.170 0.000 0.000 0.242 106 I C 2.740 178.883 176.117 0.044 0.000 1.088 106 I CA 1.456 62.722 61.300 -0.057 0.000 1.357 106 I CB -1.607 36.210 38.000 -0.306 0.000 1.051 106 I HN 0.194 nan 8.210 nan 0.000 0.409 107 G N 0.556 109.414 108.800 0.097 0.000 2.505 107 G HA2 -0.323 3.637 3.960 0.000 0.000 0.220 107 G HA3 -0.323 3.637 3.960 0.000 0.000 0.220 107 G C 1.636 176.697 174.900 0.268 0.000 1.145 107 G CA 1.130 46.357 45.100 0.212 0.000 0.761 107 G HN 0.501 nan 8.290 nan 0.000 0.571 108 E N -0.511 119.818 120.200 0.215 0.000 2.072 108 E HA -0.075 4.275 4.350 0.000 0.000 0.191 108 E C 2.388 179.070 176.600 0.138 0.000 0.985 108 E CA 0.875 57.390 56.400 0.192 0.000 0.801 108 E CB -0.210 29.579 29.700 0.148 0.000 0.750 108 E HN 0.479 nan 8.360 nan 0.000 0.452 109 M N -0.453 119.219 119.600 0.120 0.000 2.229 109 M HA -0.174 4.306 4.480 0.000 0.000 0.264 109 M C 1.913 178.246 176.300 0.056 0.000 1.063 109 M CA 1.386 56.745 55.300 0.098 0.000 1.114 109 M CB -0.056 32.628 32.600 0.140 0.000 1.387 109 M HN 0.243 nan 8.290 nan 0.000 0.420 110 Y N -0.121 120.099 120.300 -0.132 0.000 2.201 110 Y HA -0.044 4.506 4.550 0.000 0.000 0.292 110 Y C 1.435 177.165 175.900 -0.283 0.000 1.119 110 Y CA 1.513 59.441 58.100 -0.287 0.000 1.127 110 Y CB -0.560 37.583 38.460 -0.528 0.000 1.019 110 Y HN 0.171 nan 8.280 nan 0.000 0.514 111 F N -0.981 118.796 119.950 -0.288 0.000 2.163 111 F HA -0.214 4.313 4.527 0.000 0.000 0.297 111 F C 2.249 177.938 175.800 -0.185 0.000 1.094 111 F CA 0.637 58.333 58.000 -0.507 0.000 1.290 111 F CB -0.300 38.526 39.000 -0.291 0.000 1.017 111 F HN 0.051 nan 8.300 nan 0.000 0.483 112 M N -0.027 119.643 119.600 0.116 0.000 2.132 112 M HA -0.047 4.433 4.480 0.000 0.000 0.263 112 M C -0.609 175.722 176.300 0.051 0.000 1.065 112 M CA 1.425 56.785 55.300 0.101 0.000 1.122 112 M CB -2.483 30.182 32.600 0.108 0.000 1.365 112 M HN -0.070 nan 8.290 nan 0.000 0.411 113 P HA -0.108 nan 4.420 nan 0.000 0.214 113 P C -1.287 176.007 177.300 -0.009 0.000 1.163 113 P CA 1.773 64.871 63.100 -0.003 0.000 0.883 113 P CB -1.511 30.175 31.700 -0.024 0.000 0.788 114 P HA -0.074 nan 4.420 nan 0.000 0.220 114 P C 1.726 179.000 177.300 -0.043 0.000 1.152 114 P CA 0.791 63.871 63.100 -0.034 0.000 0.812 114 P CB -0.359 31.312 31.700 -0.049 0.000 0.792 115 L N -0.633 120.612 121.223 0.036 0.000 1.989 115 L HA -0.142 4.198 4.340 0.000 0.000 0.211 115 L C 2.288 179.139 176.870 -0.032 0.000 1.071 115 L CA 2.220 57.032 54.840 -0.046 0.000 0.749 115 L CB -1.310 40.725 42.059 -0.041 0.000 0.890 115 L HN -0.170 nan 8.230 nan 0.000 0.431 116 M N -0.742 118.862 119.600 0.006 0.000 2.175 116 M HA -0.168 4.312 4.480 0.000 0.000 0.264 116 M C 2.219 178.518 176.300 -0.002 0.000 1.063 116 M CA 1.425 56.735 55.300 0.016 0.000 1.119 116 M CB -1.314 31.301 32.600 0.025 0.000 1.377 116 M HN 0.466 nan 8.290 nan 0.000 0.415 117 E N 0.166 120.356 120.200 -0.017 0.000 2.085 117 E HA -0.165 4.185 4.350 0.000 0.000 0.194 117 E C 1.952 178.535 176.600 -0.027 0.000 0.994 117 E CA 1.455 57.839 56.400 -0.025 0.000 0.801 117 E CB 0.132 29.809 29.700 -0.038 0.000 0.743 117 E HN 0.435 nan 8.360 nan 0.000 0.453 118 A N 0.939 123.731 122.820 -0.047 0.000 1.898 118 A HA -0.110 4.210 4.320 0.000 0.000 0.216 118 A C 2.194 179.788 177.584 0.017 0.000 1.181 118 A CA 0.953 52.964 52.037 -0.043 0.000 0.620 118 A CB -0.623 18.307 19.000 -0.117 0.000 0.819 118 A HN 0.299 nan 8.150 nan 0.000 0.442 119 L N -0.609 120.633 121.223 0.030 0.000 2.191 119 L HA -0.203 4.137 4.340 0.000 0.000 0.212 119 L C 2.985 179.884 176.870 0.048 0.000 1.103 119 L CA 0.835 55.731 54.840 0.092 0.000 0.769 119 L CB -0.519 41.604 42.059 0.106 0.000 0.908 119 L HN 0.452 nan 8.230 nan 0.000 0.438 120 A N -0.639 122.188 122.820 0.012 0.000 1.972 120 A HA -0.190 4.130 4.320 0.000 0.000 0.219 120 A C 2.264 179.831 177.584 -0.029 0.000 1.169 120 A CA 1.319 53.341 52.037 -0.026 0.000 0.635 120 A CB -0.167 18.820 19.000 -0.022 0.000 0.810 120 A HN 0.420 nan 8.150 nan 0.000 0.446 121 Q N -0.903 118.914 119.800 0.028 0.000 2.226 121 Q HA 0.082 4.422 4.340 0.000 0.000 0.199 121 Q C 2.084 178.191 176.000 0.177 0.000 0.945 121 Q CA 0.809 56.665 55.803 0.089 0.000 0.861 121 Q CB -0.151 28.642 28.738 0.091 0.000 0.953 121 Q HN 0.681 nan 8.270 nan 0.000 0.490 122 R N 0.148 120.756 120.500 0.180 0.000 2.140 122 R HA 0.252 4.592 4.340 0.000 0.000 0.213 122 R C 0.443 176.895 176.300 0.254 0.000 1.059 122 R CA 0.828 57.111 56.100 0.305 0.000 1.000 122 R CB 0.565 31.079 30.300 0.358 0.000 0.910 122 R HN -0.012 nan 8.270 nan 0.000 0.455 123 A N 1.262 124.151 122.820 0.115 0.000 3.409 123 A HA 0.291 4.611 4.320 0.000 0.000 0.282 123 A C -2.262 175.265 177.584 -0.095 0.000 1.064 123 A CA -0.978 51.057 52.037 -0.003 0.000 0.889 123 A CB 0.724 19.804 19.000 0.134 0.000 1.251 123 A HN -0.082 nan 8.150 nan 0.000 0.538 124 P HA -0.091 nan 4.420 nan 0.000 0.234 124 P C 0.549 177.566 177.300 -0.471 0.000 1.167 124 P CA 1.233 64.086 63.100 -0.411 0.000 0.763 124 P CB -0.061 31.261 31.700 -0.630 0.000 0.835 125 H N -1.202 117.786 119.070 -0.135 0.000 2.827 125 H HA 0.217 4.773 4.556 0.000 0.000 0.269 125 H C 1.354 176.670 175.328 -0.020 0.000 1.031 125 H CA -0.403 55.596 56.048 -0.082 0.000 1.202 125 H CB 0.628 30.324 29.762 -0.110 0.000 1.511 125 H HN 0.225 nan 8.280 nan 0.000 0.517 126 I N 0.267 120.908 120.570 0.118 0.000 3.004 126 I HA 0.191 4.361 4.170 0.000 0.000 0.287 126 I C -0.357 175.848 176.117 0.148 0.000 1.144 126 I CA -0.341 61.062 61.300 0.171 0.000 1.353 126 I CB 0.852 39.047 38.000 0.325 0.000 1.417 126 I HN -0.110 nan 8.210 nan 0.000 0.602 127 Q N 3.259 123.156 119.800 0.162 0.000 2.394 127 Q HA 0.635 4.975 4.340 0.000 0.000 0.273 127 Q C -1.282 174.832 176.000 0.189 0.000 1.089 127 Q CA -0.891 54.992 55.803 0.133 0.000 0.812 127 Q CB 2.869 31.657 28.738 0.083 0.000 1.353 127 Q HN 0.503 nan 8.270 nan 0.000 0.438 128 I N 1.159 121.827 120.570 0.164 0.000 2.569 128 I HA 0.493 4.663 4.170 0.000 0.000 0.296 128 I C -0.426 175.771 176.117 0.132 0.000 1.028 128 I CA -0.449 60.961 61.300 0.184 0.000 1.082 128 I CB 1.736 39.844 38.000 0.181 0.000 1.264 128 I HN 0.570 nan 8.210 nan 0.000 0.429 129 S N 4.063 119.843 115.700 0.133 0.000 2.540 129 S HA 0.850 5.320 4.470 0.000 0.000 0.275 129 S C -0.607 174.054 174.600 0.101 0.000 1.123 129 S CA -0.295 57.965 58.200 0.099 0.000 0.907 129 S CB 1.956 65.203 63.200 0.077 0.000 1.081 129 S HN 0.808 nan 8.310 nan 0.000 0.476 130 T N 1.960 116.566 114.554 0.087 0.000 2.916 130 T HA 0.851 5.201 4.350 0.000 0.000 0.292 130 T C -0.807 173.932 174.700 0.065 0.000 1.064 130 T CA -0.809 61.342 62.100 0.085 0.000 1.011 130 T CB 1.408 70.337 68.868 0.101 0.000 1.152 130 T HN 1.225 nan 8.240 nan 0.000 0.510 131 L N -1.703 119.555 121.223 0.059 0.000 2.600 131 L HA 0.738 5.078 4.340 0.000 0.000 0.257 131 L C -1.024 175.874 176.870 0.046 0.000 1.048 131 L CA -1.268 53.599 54.840 0.045 0.000 0.869 131 L CB 1.012 43.092 42.059 0.035 0.000 1.482 131 L HN 0.687 nan 8.230 nan 0.000 0.408 132 R N 1.573 122.095 120.500 0.037 0.000 2.410 132 R HA 0.411 4.751 4.340 0.000 0.000 0.288 132 R C -1.711 174.606 176.300 0.029 0.000 1.051 132 R CA -1.786 54.339 56.100 0.042 0.000 1.021 132 R CB 1.193 31.515 30.300 0.036 0.000 1.032 132 R HN 0.503 nan 8.270 nan 0.000 0.481 133 P HA -0.091 nan 4.420 nan 0.000 0.220 133 P C 0.272 177.568 177.300 -0.007 0.000 1.148 133 P CA 1.071 64.168 63.100 -0.004 0.000 0.803 133 P CB 0.362 32.052 31.700 -0.016 0.000 0.782 134 N N -0.316 118.393 118.700 0.016 0.000 2.398 134 N HA 0.095 4.835 4.740 0.000 0.000 0.188 134 N C 0.874 176.392 175.510 0.014 0.000 1.122 134 N CA 0.100 53.158 53.050 0.015 0.000 0.866 134 N CB 0.003 38.512 38.487 0.037 0.000 0.970 134 N HN 0.138 nan 8.380 nan 0.000 0.462 135 A N 0.283 123.111 122.820 0.013 0.000 2.296 135 A HA 0.568 4.888 4.320 0.000 0.000 0.264 135 A C 1.282 178.867 177.584 0.002 0.000 1.097 135 A CA 0.261 52.304 52.037 0.010 0.000 0.811 135 A CB -0.369 18.639 19.000 0.013 0.000 1.072 135 A HN 0.294 nan 8.150 nan 0.000 0.495 136 G N 0.325 109.127 108.800 0.003 0.000 2.546 136 G HA2 -0.260 3.700 3.960 0.000 0.000 0.346 136 G HA3 -0.260 3.700 3.960 0.000 0.000 0.346 136 G C 0.015 174.911 174.900 -0.006 0.000 1.334 136 G CA 0.603 45.704 45.100 0.001 0.000 0.925 136 G HN 1.152 nan 8.290 nan 0.000 0.537 137 N N -0.132 118.564 118.700 -0.007 0.000 2.518 137 N HA 0.480 5.220 4.740 0.000 0.000 0.254 137 N C 0.999 176.498 175.510 -0.018 0.000 0.979 137 N CA -0.525 52.516 53.050 -0.015 0.000 0.930 137 N CB 1.364 39.845 38.487 -0.010 0.000 1.152 137 N HN 0.499 nan 8.380 nan 0.000 0.505 138 L N 4.071 125.270 121.223 -0.040 0.000 2.005 138 L HA 0.060 4.400 4.340 0.000 0.000 0.207 138 L C 1.805 178.653 176.870 -0.037 0.000 1.072 138 L CA 1.805 56.614 54.840 -0.052 0.000 0.744 138 L CB -0.193 41.804 42.059 -0.103 0.000 0.895 138 L HN 0.459 nan 8.230 nan 0.000 0.433 139 K N -0.395 119.969 120.400 -0.061 0.000 2.020 139 K HA -0.283 4.037 4.320 0.000 0.000 0.212 139 K C 2.107 178.760 176.600 0.089 0.000 1.050 139 K CA 2.129 58.441 56.287 0.041 0.000 0.929 139 K CB -0.329 32.178 32.500 0.011 0.000 0.714 139 K HN 0.488 nan 8.250 nan 0.000 0.443 140 E N 0.789 121.004 120.200 0.025 0.000 2.077 140 E HA -0.187 4.163 4.350 0.000 0.000 0.193 140 E C 1.384 177.994 176.600 0.017 0.000 0.989 140 E CA 1.348 57.755 56.400 0.011 0.000 0.800 140 E CB 0.128 29.831 29.700 0.005 0.000 0.746 140 E HN 0.194 nan 8.360 nan 0.000 0.452 141 D N -0.464 119.949 120.400 0.022 0.000 2.269 141 D HA -0.087 4.554 4.640 0.000 0.000 0.208 141 D C 1.733 178.055 176.300 0.037 0.000 0.963 141 D CA 0.770 54.786 54.000 0.025 0.000 0.864 141 D CB 0.054 40.864 40.800 0.017 0.000 0.936 141 D HN 0.276 nan 8.370 nan 0.000 0.505 142 M N -0.138 119.502 119.600 0.068 0.000 2.160 142 M HA -0.066 4.414 4.480 0.000 0.000 0.264 142 M C 2.089 178.441 176.300 0.087 0.000 1.073 142 M CA 0.805 56.172 55.300 0.112 0.000 1.142 142 M CB -0.032 32.752 32.600 0.308 0.000 1.358 142 M HN -0.128 nan 8.290 nan 0.000 0.422 143 E N 0.929 121.076 120.200 -0.087 0.000 2.086 143 E HA -0.228 4.122 4.350 0.000 0.000 0.200 143 E C 1.890 178.628 176.600 0.230 0.000 1.012 143 E CA 2.170 58.532 56.400 -0.063 0.000 0.812 143 E CB -0.095 29.496 29.700 -0.182 0.000 0.743 143 E HN 0.514 nan 8.360 nan 0.000 0.453 144 S N -1.473 114.309 115.700 0.136 0.000 2.489 144 S HA 0.092 4.562 4.470 0.000 0.000 0.228 144 S C 1.576 176.287 174.600 0.184 0.000 0.995 144 S CA 1.129 59.420 58.200 0.150 0.000 0.934 144 S CB 0.179 63.426 63.200 0.078 0.000 0.771 144 S HN 0.462 nan 8.310 nan 0.000 0.522 145 G N 0.435 109.284 108.800 0.083 0.000 2.157 145 G HA2 -0.189 3.771 3.960 0.000 0.000 0.239 145 G HA3 -0.189 3.771 3.960 0.000 0.000 0.239 145 G C 0.898 175.740 174.900 -0.097 0.000 0.982 145 G CA 0.183 45.184 45.100 -0.163 0.000 0.650 145 G HN 1.140 nan 8.290 nan 0.000 0.527 146 A N -0.873 121.932 122.820 -0.025 0.000 1.929 146 A HA 0.525 4.845 4.320 0.000 0.000 0.216 146 A C 1.244 178.819 177.584 -0.015 0.000 1.176 146 A CA 1.824 53.855 52.037 -0.011 0.000 0.628 146 A CB 0.212 19.218 19.000 0.010 0.000 0.816 146 A HN 1.106 nan 8.150 nan 0.000 0.444 147 V N 1.452 121.356 119.914 -0.017 0.000 2.334 147 V HA 0.168 4.288 4.120 0.000 0.000 0.281 147 V C -0.090 175.994 176.094 -0.016 0.000 1.016 147 V CA -0.606 61.697 62.300 0.004 0.000 0.832 147 V CB 1.368 33.206 31.823 0.025 0.000 0.999 147 V HN 0.441 nan 8.190 nan 0.000 0.439 148 D N 3.960 124.362 120.400 0.004 0.000 2.123 148 D HA 0.058 4.698 4.640 0.000 0.000 0.200 148 D C 0.327 176.673 176.300 0.077 0.000 0.976 148 D CA 1.389 55.396 54.000 0.012 0.000 0.831 148 D CB 0.631 41.522 40.800 0.153 0.000 0.974 148 D HN 0.331 nan 8.370 nan 0.000 0.469 149 L N -0.629 120.629 121.223 0.059 0.000 2.424 149 L HA 0.629 4.970 4.340 0.000 0.000 0.258 149 L C -1.045 175.832 176.870 0.011 0.000 0.995 149 L CA -0.983 53.881 54.840 0.039 0.000 0.821 149 L CB 2.526 44.493 42.059 -0.154 0.000 1.383 149 L HN -0.190 nan 8.230 nan 0.000 0.410 150 A N 2.254 125.112 122.820 0.063 0.000 2.435 150 A HA 0.946 5.266 4.320 0.000 0.000 0.304 150 A C -1.470 176.160 177.584 0.077 0.000 1.064 150 A CA -0.434 51.629 52.037 0.044 0.000 0.727 150 A CB 1.673 20.693 19.000 0.033 0.000 1.284 150 A HN 0.569 nan 8.150 nan 0.000 0.415 151 L N 1.560 122.800 121.223 0.029 0.000 2.376 151 L HA 0.791 5.131 4.340 0.000 0.000 0.275 151 L C 0.567 177.536 176.870 0.165 0.000 0.987 151 L CA 0.515 55.373 54.840 0.029 0.000 0.828 151 L CB 2.118 44.068 42.059 -0.182 0.000 1.249 151 L HN 1.346 nan 8.230 nan 0.000 0.409 152 G N 1.141 110.071 108.800 0.216 0.000 2.350 152 G HA2 0.084 4.044 3.960 0.000 0.000 0.276 152 G HA3 0.084 4.044 3.960 0.000 0.000 0.276 152 G C -0.625 174.418 174.900 0.237 0.000 1.313 152 G CA -0.260 44.966 45.100 0.210 0.000 0.903 152 G HN 0.398 nan 8.290 nan 0.000 0.490 153 L N 0.219 121.543 121.223 0.168 0.000 2.062 153 L HA 0.528 4.868 4.340 0.000 0.000 0.202 153 L C 1.502 178.445 176.870 0.122 0.000 1.079 153 L CA 1.762 56.688 54.840 0.143 0.000 0.755 153 L CB -0.868 41.237 42.059 0.077 0.000 0.913 153 L HN 0.959 nan 8.230 nan 0.000 0.445 154 L N 0.834 122.042 121.223 -0.024 0.000 3.746 154 L HA -0.155 4.185 4.340 0.000 0.000 0.542 154 L C -1.666 175.038 176.870 -0.276 0.000 1.268 154 L CA -0.089 54.605 54.840 -0.244 0.000 0.818 154 L CB -1.399 40.325 42.059 -0.558 0.000 1.472 154 L HN 0.331 nan 8.230 nan 0.000 0.843 155 P HA -0.048 nan 4.420 nan 0.000 0.242 155 P C 1.073 178.292 177.300 -0.136 0.000 1.197 155 P CA 0.726 63.774 63.100 -0.087 0.000 0.765 155 P CB 0.333 32.008 31.700 -0.041 0.000 0.936 156 E N -0.580 119.491 120.200 -0.216 0.000 2.447 156 E HA 0.126 4.476 4.350 0.000 0.000 0.195 156 E C 1.007 177.421 176.600 -0.310 0.000 1.028 156 E CA -0.016 56.257 56.400 -0.211 0.000 0.876 156 E CB -0.407 29.178 29.700 -0.191 0.000 0.885 156 E HN 0.387 nan 8.360 nan 0.000 0.500 157 L N 2.017 122.937 121.223 -0.506 0.000 2.334 157 L HA 0.300 4.640 4.340 0.000 0.000 0.286 157 L C 0.872 177.602 176.870 -0.234 0.000 1.108 157 L CA 0.121 54.521 54.840 -0.733 0.000 0.875 157 L CB 0.181 41.462 42.059 -1.297 0.000 1.246 157 L HN 0.147 nan 8.230 nan 0.000 0.439 158 Q N 0.909 120.693 119.800 -0.026 0.000 3.046 158 Q HA 0.275 4.615 4.340 0.000 0.000 0.211 158 Q C 0.050 176.141 176.000 0.152 0.000 1.153 158 Q CA -0.579 55.265 55.803 0.068 0.000 0.326 158 Q CB 0.433 29.181 28.738 0.017 0.000 5.660 158 Q HN 0.475 nan 8.270 nan 0.000 0.312 159 T N 0.604 115.211 114.554 0.089 0.000 2.905 159 T HA 0.208 4.559 4.350 0.000 0.000 0.299 159 T C 0.855 175.588 174.700 0.054 0.000 1.024 159 T CA 1.293 63.414 62.100 0.034 0.000 1.151 159 T CB 0.122 68.997 68.868 0.013 0.000 0.987 159 T HN 0.830 nan 8.240 nan 0.000 0.535 160 G N 2.158 110.884 108.800 -0.124 0.000 2.217 160 G HA2 -0.216 3.744 3.960 0.000 0.000 0.246 160 G HA3 -0.216 3.744 3.960 0.000 0.000 0.246 160 G C -0.042 174.517 174.900 -0.568 0.000 0.990 160 G CA -0.440 44.494 45.100 -0.277 0.000 0.627 160 G HN 0.626 nan 8.290 nan 0.000 0.522 161 F N 0.205 120.014 119.950 -0.235 0.000 2.507 161 F HA 0.746 5.273 4.527 0.000 0.000 0.325 161 F C 0.217 175.690 175.800 -0.544 0.000 1.116 161 F CA -1.235 56.608 58.000 -0.261 0.000 0.930 161 F CB 1.394 40.366 39.000 -0.047 0.000 1.146 161 F HN -0.029 nan 8.300 nan 0.000 0.447 162 F N 1.890 121.606 119.950 -0.391 0.000 2.379 162 F HA 0.501 5.028 4.527 0.000 0.000 0.332 162 F C 0.066 175.307 175.800 -0.932 0.000 1.096 162 F CA -0.589 56.939 58.000 -0.785 0.000 1.105 162 F CB 1.436 39.645 39.000 -1.319 0.000 1.189 162 F HN 0.428 nan 8.300 nan 0.000 0.515 163 Q N 2.433 121.942 119.800 -0.485 0.000 2.423 163 Q HA 0.666 5.006 4.340 0.000 0.000 0.278 163 Q C -1.419 174.421 176.000 -0.267 0.000 1.097 163 Q CA -1.301 54.161 55.803 -0.568 0.000 0.809 163 Q CB 3.043 31.370 28.738 -0.685 0.000 1.391 163 Q HN 0.715 nan 8.270 nan 0.000 0.428 164 R N 1.295 121.692 120.500 -0.172 0.000 2.514 164 R HA 0.369 4.709 4.340 0.000 0.000 0.296 164 R C -1.236 175.011 176.300 -0.089 0.000 1.012 164 R CA -0.873 55.222 56.100 -0.008 0.000 0.897 164 R CB 1.706 32.130 30.300 0.207 0.000 1.184 164 R HN 0.734 nan 8.270 nan 0.000 0.440 165 R N 3.271 123.727 120.500 -0.073 0.000 2.538 165 R HA -0.007 4.333 4.340 0.000 0.000 0.282 165 R C 0.085 176.370 176.300 -0.025 0.000 1.009 165 R CA 0.304 56.365 56.100 -0.065 0.000 1.063 165 R CB 0.449 30.732 30.300 -0.028 0.000 0.945 165 R HN 0.594 nan 8.270 nan 0.000 0.414 166 L N 4.794 125.976 121.223 -0.068 0.000 2.433 166 L HA 0.454 4.794 4.340 0.000 0.000 0.200 166 L C -0.167 176.801 176.870 0.162 0.000 1.059 166 L CA 1.227 56.091 54.840 0.040 0.000 0.835 166 L CB -0.253 41.811 42.059 0.007 0.000 1.076 166 L HN 0.760 nan 8.230 nan 0.000 0.481 167 F N -3.122 116.903 119.950 0.124 0.000 2.773 167 F HA 0.568 5.095 4.527 0.000 0.000 0.314 167 F C -0.512 175.330 175.800 0.070 0.000 1.160 167 F CA -1.535 56.521 58.000 0.093 0.000 0.920 167 F CB 0.941 39.977 39.000 0.060 0.000 1.323 167 F HN -0.406 nan 8.300 nan 0.000 0.457 168 R N 0.978 121.691 120.500 0.354 0.000 2.393 168 R HA 0.464 4.804 4.340 0.000 0.000 0.310 168 R C -1.216 175.313 176.300 0.382 0.000 0.968 168 R CA -0.968 55.297 56.100 0.276 0.000 0.867 168 R CB 1.248 31.644 30.300 0.161 0.000 1.124 168 R HN 0.823 nan 8.270 nan 0.000 0.450 169 H N 0.994 120.137 119.070 0.120 0.000 2.670 169 H HA 0.488 5.044 4.556 0.000 0.000 0.361 169 H C -0.861 174.366 175.328 -0.168 0.000 1.169 169 H CA -1.440 54.587 56.048 -0.036 0.000 1.198 169 H CB 1.072 30.773 29.762 -0.102 0.000 1.700 169 H HN 0.375 nan 8.280 nan 0.000 0.542 170 R N 1.034 121.475 120.500 -0.099 0.000 2.474 170 R HA 0.321 4.662 4.340 0.000 0.000 0.295 170 R C -0.885 175.257 176.300 -0.264 0.000 0.980 170 R CA -0.700 55.314 56.100 -0.143 0.000 0.934 170 R CB 0.838 31.121 30.300 -0.028 0.000 1.101 170 R HN 0.577 nan 8.270 nan 0.000 0.469 171 Y N 2.801 123.042 120.300 -0.098 0.000 2.425 171 Y HA 0.175 4.725 4.550 0.000 0.000 0.331 171 Y C 0.653 176.560 175.900 0.011 0.000 1.157 171 Y CA -0.060 57.985 58.100 -0.092 0.000 1.372 171 Y CB 0.946 39.267 38.460 -0.232 0.000 1.253 171 Y HN 0.279 nan 8.280 nan 0.000 0.536 172 V N 0.454 120.516 119.914 0.247 0.000 3.166 172 V HA 0.664 4.784 4.120 0.000 0.000 0.317 172 V C -0.676 175.662 176.094 0.408 0.000 1.136 172 V CA -1.433 61.029 62.300 0.271 0.000 1.035 172 V CB 1.688 33.604 31.823 0.155 0.000 1.110 172 V HN 0.859 nan 8.190 nan 0.000 0.450 173 C N 2.798 122.298 119.300 0.334 0.000 2.417 173 C HA 0.867 5.327 4.460 0.000 0.000 0.324 173 C C -0.338 174.797 174.990 0.241 0.000 1.240 173 C CA -0.365 58.864 59.018 0.352 0.000 1.632 173 C CB 0.456 28.361 27.740 0.275 0.000 2.241 173 C HN 1.096 nan 8.230 nan 0.000 0.499 174 M N 5.959 125.705 119.600 0.244 0.000 2.518 174 M HA 0.874 5.354 4.480 0.000 0.000 0.300 174 M C -1.338 175.065 176.300 0.172 0.000 1.175 174 M CA -0.321 55.023 55.300 0.073 0.000 0.890 174 M CB 1.757 34.437 32.600 0.135 0.000 1.710 174 M HN 0.809 nan 8.290 nan 0.000 0.453 175 F N 0.237 120.227 119.950 0.068 0.000 2.770 175 F HA 0.564 5.091 4.527 0.000 0.000 0.313 175 F C -1.212 174.648 175.800 0.100 0.000 1.154 175 F CA -1.439 56.597 58.000 0.060 0.000 0.923 175 F CB 0.714 39.680 39.000 -0.057 0.000 1.301 175 F HN 0.678 nan 8.300 nan 0.000 0.449 176 R N 1.737 122.455 120.500 0.364 0.000 2.734 176 R HA 0.251 4.591 4.340 0.000 0.000 0.266 176 R C 0.631 177.094 176.300 0.272 0.000 1.044 176 R CA -0.029 56.208 56.100 0.228 0.000 1.128 176 R CB 0.896 31.278 30.300 0.136 0.000 1.010 176 R HN 1.025 nan 8.270 nan 0.000 0.461 177 K N 1.064 121.551 120.400 0.145 0.000 2.147 177 K HA -0.121 4.199 4.320 0.000 0.000 0.205 177 K C -0.039 176.669 176.600 0.180 0.000 1.049 177 K CA 1.400 57.767 56.287 0.133 0.000 0.936 177 K CB 0.100 32.641 32.500 0.068 0.000 0.722 177 K HN 0.560 nan 8.250 nan 0.000 0.446 178 D N 1.048 121.532 120.400 0.141 0.000 2.491 178 D HA 0.017 4.657 4.640 0.000 0.000 0.228 178 D C -0.328 176.037 176.300 0.108 0.000 1.183 178 D CA -0.112 53.950 54.000 0.103 0.000 0.827 178 D CB -0.203 40.621 40.800 0.041 0.000 0.989 178 D HN 0.268 nan 8.370 nan 0.000 0.494 179 H N 2.441 121.572 119.070 0.102 0.000 3.092 179 H HA -0.040 4.516 4.556 0.000 0.000 0.332 179 H C -1.165 174.157 175.328 -0.011 0.000 1.029 179 H CA -0.343 55.729 56.048 0.040 0.000 1.376 179 H CB 1.445 31.216 29.762 0.015 0.000 1.329 179 H HN -0.014 nan 8.280 nan 0.000 0.598 180 P HA -0.103 nan 4.420 nan 0.000 0.223 180 P C 0.853 178.185 177.300 0.054 0.000 1.151 180 P CA 1.560 64.634 63.100 -0.043 0.000 0.787 180 P CB 0.465 32.091 31.700 -0.124 0.000 0.788 181 S N -2.771 113.044 115.700 0.191 0.000 2.612 181 S HA 0.377 4.847 4.470 0.000 0.000 0.278 181 S C 0.943 175.503 174.600 -0.066 0.000 1.082 181 S CA 0.087 58.328 58.200 0.068 0.000 1.185 181 S CB -0.556 62.669 63.200 0.041 0.000 1.077 181 S HN 0.174 nan 8.310 nan 0.000 0.585 182 A N 1.835 124.500 122.820 -0.259 0.000 2.520 182 A HA 0.644 4.964 4.320 0.000 0.000 0.245 182 A C -0.068 177.205 177.584 -0.518 0.000 1.072 182 A CA 0.237 51.794 52.037 -0.800 0.000 0.761 182 A CB 0.101 17.894 19.000 -2.012 0.000 1.004 182 A HN 0.434 nan 8.150 nan 0.000 0.499 183 K N 0.576 120.787 120.400 -0.314 0.000 2.395 183 K HA 0.631 4.952 4.320 0.000 0.000 0.247 183 K C -0.482 176.196 176.600 0.130 0.000 0.973 183 K CA -0.306 55.971 56.287 -0.017 0.000 0.828 183 K CB 2.067 34.562 32.500 -0.008 0.000 1.272 183 K HN 0.606 nan 8.250 nan 0.000 0.439 184 S N 1.925 117.750 115.700 0.208 0.000 2.473 184 S HA 0.601 5.071 4.470 0.000 0.000 0.307 184 S C -2.462 172.190 174.600 0.087 0.000 1.094 184 S CA -1.370 56.930 58.200 0.168 0.000 1.070 184 S CB 0.502 63.802 63.200 0.166 0.000 1.019 184 S HN 0.428 nan 8.310 nan 0.000 0.480 185 P HA 0.243 nan 4.420 nan 0.000 0.280 185 P C -0.691 176.634 177.300 0.042 0.000 1.244 185 P CA -0.506 62.626 63.100 0.054 0.000 0.784 185 P CB 0.578 32.297 31.700 0.031 0.000 0.913 186 M N 2.381 122.006 119.600 0.042 0.000 2.249 186 M HA 0.223 4.703 4.480 0.000 0.000 0.351 186 M C 0.331 176.624 176.300 -0.012 0.000 1.180 186 M CA -0.259 55.049 55.300 0.013 0.000 1.127 186 M CB 0.897 33.515 32.600 0.030 0.000 1.546 186 M HN 0.534 nan 8.290 nan 0.000 0.461 187 S N 3.770 119.466 115.700 -0.006 0.000 2.617 187 S HA 0.181 4.651 4.470 0.000 0.000 0.269 187 S C 0.653 175.263 174.600 0.017 0.000 1.292 187 S CA -0.923 57.275 58.200 -0.003 0.000 1.010 187 S CB 1.262 64.464 63.200 0.003 0.000 0.944 187 S HN 0.848 nan 8.310 nan 0.000 0.536 188 L N 1.502 122.728 121.223 0.005 0.000 2.131 188 L HA 0.006 4.346 4.340 0.000 0.000 0.210 188 L C 2.457 179.394 176.870 0.112 0.000 1.092 188 L CA 1.840 56.706 54.840 0.043 0.000 0.759 188 L CB -1.018 41.044 42.059 0.006 0.000 0.903 188 L HN 0.996 nan 8.230 nan 0.000 0.435 189 K N -0.932 119.505 120.400 0.063 0.000 2.002 189 K HA -0.268 4.052 4.320 0.000 0.000 0.209 189 K C 2.202 178.838 176.600 0.059 0.000 1.048 189 K CA 1.944 58.263 56.287 0.053 0.000 0.930 189 K CB -0.264 32.251 32.500 0.026 0.000 0.714 189 K HN 0.458 nan 8.250 nan 0.000 0.438 190 Q N -0.393 119.432 119.800 0.043 0.000 2.084 190 Q HA -0.209 4.131 4.340 0.000 0.000 0.202 190 Q C 1.999 178.022 176.000 0.038 0.000 0.978 190 Q CA 1.718 57.527 55.803 0.011 0.000 0.844 190 Q CB -0.243 28.475 28.738 -0.033 0.000 0.898 190 Q HN 0.392 nan 8.270 nan 0.000 0.426 191 F N 0.711 120.624 119.950 -0.061 0.000 2.087 191 F HA -0.265 4.262 4.527 0.000 0.000 0.299 191 F C 2.167 178.033 175.800 0.110 0.000 1.100 191 F CA 2.035 60.022 58.000 -0.021 0.000 1.226 191 F CB -0.365 38.614 39.000 -0.035 0.000 0.983 191 F HN 0.004 nan 8.300 nan 0.000 0.479 192 S N -1.121 114.691 115.700 0.186 0.000 2.562 192 S HA -0.078 4.392 4.470 0.000 0.000 0.221 192 S C 1.620 176.233 174.600 0.022 0.000 0.975 192 S CA 0.809 59.059 58.200 0.083 0.000 0.918 192 S CB -0.129 63.142 63.200 0.118 0.000 0.772 192 S HN 0.465 nan 8.310 nan 0.000 0.531 193 E N 0.367 120.575 120.200 0.014 0.000 2.201 193 E HA 0.159 4.509 4.350 0.000 0.000 0.193 193 E C 0.327 176.913 176.600 -0.022 0.000 0.957 193 E CA 0.171 56.567 56.400 -0.006 0.000 0.858 193 E CB 0.004 29.700 29.700 -0.007 0.000 0.816 193 E HN 0.127 nan 8.360 nan 0.000 0.475 194 L N 1.684 122.870 121.223 -0.062 0.000 2.468 194 L HA 0.221 4.562 4.340 0.000 0.000 0.253 194 L C 0.190 177.033 176.870 -0.045 0.000 1.237 194 L CA 0.532 55.313 54.840 -0.098 0.000 0.823 194 L CB 0.423 42.346 42.059 -0.226 0.000 1.124 194 L HN 0.122 nan 8.230 nan 0.000 0.504 195 E N 0.303 120.476 120.200 -0.045 0.000 2.204 195 E HA 0.329 4.679 4.350 0.000 0.000 0.276 195 E C -0.983 175.592 176.600 -0.041 0.000 0.974 195 E CA -0.487 55.936 56.400 0.038 0.000 0.815 195 E CB 1.084 30.795 29.700 0.019 0.000 1.119 195 E HN 0.468 nan 8.360 nan 0.000 0.393 196 H N 0.435 119.442 119.070 -0.106 0.000 2.569 196 H HA 0.351 4.907 4.556 0.000 0.000 0.357 196 H C -0.675 174.621 175.328 -0.053 0.000 1.153 196 H CA -1.094 54.896 56.048 -0.096 0.000 1.193 196 H CB 1.788 31.461 29.762 -0.149 0.000 1.602 196 H HN 0.194 nan 8.280 nan 0.000 0.523 197 V N 1.536 121.498 119.914 0.079 0.000 2.383 197 V HA 0.395 4.515 4.120 0.000 0.000 0.275 197 V C 0.836 176.949 176.094 0.032 0.000 1.036 197 V CA -0.817 61.505 62.300 0.038 0.000 0.889 197 V CB 0.956 32.788 31.823 0.014 0.000 0.985 197 V HN 0.882 nan 8.190 nan 0.000 0.459 198 G N 2.972 111.764 108.800 -0.013 0.000 2.389 198 G HA2 0.584 4.544 3.960 0.000 0.000 0.317 198 G HA3 0.584 4.544 3.960 0.000 0.000 0.317 198 G C -0.860 173.947 174.900 -0.154 0.000 1.137 198 G CA -0.547 44.519 45.100 -0.056 0.000 0.870 198 G HN 0.642 nan 8.290 nan 0.000 0.496 199 V N 2.620 122.393 119.914 -0.235 0.000 2.378 199 V HA 0.116 4.236 4.120 0.000 0.000 0.288 199 V C 1.182 177.090 176.094 -0.309 0.000 1.016 199 V CA -0.545 61.499 62.300 -0.426 0.000 0.840 199 V CB 1.249 32.501 31.823 -0.952 0.000 0.994 199 V HN 0.588 nan 8.190 nan 0.000 0.431 200 V N 3.753 123.502 119.914 -0.276 0.000 2.295 200 V HA -0.155 3.965 4.120 0.000 0.000 0.246 200 V C 1.795 177.786 176.094 -0.171 0.000 1.049 200 V CA 1.486 63.669 62.300 -0.195 0.000 1.024 200 V CB -0.845 30.869 31.823 -0.182 0.000 0.648 200 V HN 1.379 nan 8.190 nan 0.000 0.447 201 A N 0.032 122.696 122.820 -0.260 0.000 2.415 201 A HA -0.214 4.106 4.320 0.000 0.000 0.292 201 A C 0.072 177.639 177.584 -0.029 0.000 1.452 201 A CA 0.520 52.484 52.037 -0.122 0.000 0.750 201 A CB -1.683 17.375 19.000 0.096 0.000 1.099 201 A HN 0.536 nan 8.150 nan 0.000 0.391 202 L N 1.036 122.207 121.223 -0.086 0.000 2.490 202 L HA 0.300 4.640 4.340 0.000 0.000 0.274 202 L C 0.932 177.817 176.870 0.025 0.000 1.201 202 L CA 1.366 56.190 54.840 -0.028 0.000 0.869 202 L CB -0.153 41.880 42.059 -0.042 0.000 1.123 202 L HN 0.681 nan 8.230 nan 0.000 0.484 203 N N 2.003 120.719 118.700 0.025 0.000 2.758 203 N HA -0.181 4.559 4.740 0.000 0.000 0.248 203 N C -0.501 175.044 175.510 0.057 0.000 1.076 203 N CA 1.175 54.243 53.050 0.030 0.000 0.696 203 N CB -1.378 37.123 38.487 0.023 0.000 0.979 203 N HN 0.760 nan 8.380 nan 0.000 0.550 204 T N -2.154 112.450 114.554 0.083 0.000 2.868 204 T HA 0.543 4.893 4.350 0.000 0.000 0.306 204 T C 1.399 176.185 174.700 0.142 0.000 1.224 204 T CA -0.039 62.150 62.100 0.149 0.000 1.012 204 T CB 1.614 70.608 68.868 0.210 0.000 1.221 204 T HN 0.102 nan 8.240 nan 0.000 0.499 205 G N 0.215 109.103 108.800 0.147 0.000 2.432 205 G HA2 -0.168 3.792 3.960 0.000 0.000 0.219 205 G HA3 -0.168 3.792 3.960 0.000 0.000 0.219 205 G C 1.084 175.981 174.900 -0.005 0.000 1.135 205 G CA 0.762 45.873 45.100 0.018 0.000 0.767 205 G HN 0.870 nan 8.290 nan 0.000 0.550 206 H N 0.402 119.569 119.070 0.163 0.000 2.524 206 H HA -0.005 4.551 4.556 0.000 0.000 0.282 206 H C 2.751 178.139 175.328 0.100 0.000 1.016 206 H CA 0.633 56.814 56.048 0.222 0.000 1.270 206 H CB -0.118 29.841 29.762 0.328 0.000 1.394 206 H HN 0.411 nan 8.280 nan 0.000 0.568 207 G N 1.157 110.056 108.800 0.165 0.000 2.559 207 G HA2 -0.177 3.784 3.960 0.000 0.000 0.216 207 G HA3 -0.177 3.784 3.960 0.000 0.000 0.216 207 G C 1.389 176.292 174.900 0.005 0.000 1.126 207 G CA 0.187 45.320 45.100 0.056 0.000 0.778 207 G HN 0.324 nan 8.290 nan 0.000 0.543 208 E N 0.332 120.530 120.200 -0.005 0.000 2.435 208 E HA 0.040 4.390 4.350 0.000 0.000 0.195 208 E C 2.587 179.139 176.600 -0.080 0.000 1.029 208 E CA -0.062 56.315 56.400 -0.038 0.000 0.865 208 E CB 0.012 29.692 29.700 -0.034 0.000 0.833 208 E HN 0.316 nan 8.360 nan 0.000 0.510 209 V N 1.811 121.654 119.914 -0.119 0.000 2.252 209 V HA -0.308 3.812 4.120 0.000 0.000 0.249 209 V C 2.263 178.287 176.094 -0.116 0.000 1.056 209 V CA 2.320 64.501 62.300 -0.200 0.000 1.022 209 V CB -0.515 31.145 31.823 -0.272 0.000 0.641 209 V HN 0.211 nan 8.190 nan 0.000 0.445 210 D N 0.262 120.614 120.400 -0.079 0.000 2.126 210 D HA -0.163 4.477 4.640 0.000 0.000 0.190 210 D C 2.142 178.412 176.300 -0.049 0.000 1.001 210 D CA 1.915 55.880 54.000 -0.057 0.000 0.841 210 D CB -0.622 40.144 40.800 -0.056 0.000 0.949 210 D HN 0.372 nan 8.370 nan 0.000 0.446 211 G N 0.054 108.825 108.800 -0.048 0.000 2.418 211 G HA2 -0.190 3.770 3.960 0.000 0.000 0.217 211 G HA3 -0.190 3.770 3.960 0.000 0.000 0.217 211 G C 1.866 176.743 174.900 -0.039 0.000 1.158 211 G CA 0.694 45.770 45.100 -0.039 0.000 0.771 211 G HN 0.359 nan 8.290 nan 0.000 0.545 212 L N -0.109 121.082 121.223 -0.052 0.000 2.042 212 L HA -0.073 4.267 4.340 0.000 0.000 0.210 212 L C 2.925 179.771 176.870 -0.039 0.000 1.076 212 L CA 0.768 55.576 54.840 -0.053 0.000 0.749 212 L CB -0.349 41.660 42.059 -0.082 0.000 0.893 212 L HN 0.202 nan 8.230 nan 0.000 0.432 213 L N -0.751 120.451 121.223 -0.034 0.000 2.056 213 L HA -0.199 4.141 4.340 0.000 0.000 0.207 213 L C 2.600 179.472 176.870 0.003 0.000 1.078 213 L CA 1.170 56.011 54.840 0.002 0.000 0.749 213 L CB -0.518 41.567 42.059 0.045 0.000 0.901 213 L HN 0.324 nan 8.230 nan 0.000 0.433 214 E N 0.750 120.942 120.200 -0.012 0.000 2.033 214 E HA -0.269 4.081 4.350 0.000 0.000 0.199 214 E C 2.340 178.933 176.600 -0.011 0.000 1.011 214 E CA 1.491 57.882 56.400 -0.015 0.000 0.815 214 E CB 0.020 29.706 29.700 -0.024 0.000 0.755 214 E HN 0.330 nan 8.360 nan 0.000 0.451 215 R N -0.334 120.157 120.500 -0.014 0.000 2.159 215 R HA -0.092 4.248 4.340 0.000 0.000 0.237 215 R C 1.983 178.278 176.300 -0.008 0.000 1.131 215 R CA 0.967 57.060 56.100 -0.012 0.000 0.982 215 R CB -0.164 30.127 30.300 -0.015 0.000 0.868 215 R HN 0.162 nan 8.270 nan 0.000 0.453 216 A N 0.044 122.860 122.820 -0.006 0.000 2.307 216 A HA 0.267 4.587 4.320 0.000 0.000 0.218 216 A C 1.260 178.847 177.584 0.006 0.000 1.228 216 A CA 0.538 52.575 52.037 -0.001 0.000 0.857 216 A CB 0.033 19.032 19.000 -0.002 0.000 0.897 216 A HN 0.410 nan 8.150 nan 0.000 0.495 217 G N -0.471 108.332 108.800 0.006 0.000 2.160 217 G HA2 -0.244 3.716 3.960 0.000 0.000 0.251 217 G HA3 -0.244 3.716 3.960 0.000 0.000 0.251 217 G C 0.043 174.957 174.900 0.022 0.000 1.008 217 G CA 0.385 45.490 45.100 0.009 0.000 0.724 217 G HN 0.502 nan 8.290 nan 0.000 0.514 218 I N 0.964 121.556 120.570 0.038 0.000 2.337 218 I HA 0.240 4.410 4.170 0.000 0.000 0.291 218 I C 0.874 177.026 176.117 0.058 0.000 1.046 218 I CA -0.162 61.185 61.300 0.078 0.000 1.324 218 I CB 0.819 38.897 38.000 0.131 0.000 1.409 218 I HN -0.019 nan 8.210 nan 0.000 0.494 219 K N 7.103 127.525 120.400 0.037 0.000 2.218 219 K HA 0.573 4.893 4.320 0.000 0.000 0.276 219 K C -0.440 176.105 176.600 -0.092 0.000 1.022 219 K CA -0.590 55.683 56.287 -0.022 0.000 0.946 219 K CB 1.043 33.531 32.500 -0.020 0.000 1.000 219 K HN 0.509 nan 8.250 nan 0.000 0.468 220 R N 2.033 122.417 120.500 -0.193 0.000 2.564 220 R HA 0.230 4.570 4.340 0.000 0.000 0.284 220 R C -0.895 175.239 176.300 -0.277 0.000 1.031 220 R CA -0.893 54.952 56.100 -0.427 0.000 0.904 220 R CB 1.989 31.823 30.300 -0.777 0.000 1.199 220 R HN 0.499 nan 8.270 nan 0.000 0.443 221 R N 3.420 123.803 120.500 -0.196 0.000 2.309 221 R HA 0.200 4.540 4.340 0.000 0.000 0.331 221 R C -0.199 176.053 176.300 -0.080 0.000 1.116 221 R CA -0.247 55.797 56.100 -0.094 0.000 0.970 221 R CB 0.311 30.591 30.300 -0.033 0.000 1.024 221 R HN 0.219 nan 8.270 nan 0.000 0.472 222 M N 3.724 123.268 119.600 -0.093 0.000 2.557 222 M HA 0.084 4.564 4.480 0.000 0.000 0.328 222 M C 1.232 177.516 176.300 -0.028 0.000 1.423 222 M CA -0.073 55.190 55.300 -0.062 0.000 1.418 222 M CB 0.483 33.037 32.600 -0.078 0.000 1.381 222 M HN 0.354 nan 8.290 nan 0.000 0.467 223 R N 2.530 123.028 120.500 -0.002 0.000 2.093 223 R HA 0.230 4.570 4.340 0.000 0.000 0.224 223 R C -0.017 176.278 176.300 -0.008 0.000 1.101 223 R CA 1.172 57.271 56.100 -0.003 0.000 0.979 223 R CB 0.351 30.656 30.300 0.009 0.000 0.877 223 R HN 0.634 nan 8.270 nan 0.000 0.441 224 L N 0.537 121.757 121.223 -0.006 0.000 2.408 224 L HA 0.511 4.851 4.340 0.000 0.000 0.268 224 L C -1.540 175.312 176.870 -0.030 0.000 0.986 224 L CA -1.001 53.829 54.840 -0.016 0.000 0.820 224 L CB 2.350 44.403 42.059 -0.010 0.000 1.303 224 L HN -0.197 nan 8.230 nan 0.000 0.411 225 V N 4.955 124.843 119.914 -0.043 0.000 2.483 225 V HA 0.482 4.602 4.120 0.000 0.000 0.297 225 V C -0.207 175.841 176.094 -0.077 0.000 1.027 225 V CA -0.575 61.684 62.300 -0.067 0.000 0.855 225 V CB 2.162 33.945 31.823 -0.067 0.000 0.995 225 V HN 0.553 nan 8.190 nan 0.000 0.424 226 V N 3.680 123.527 119.914 -0.112 0.000 2.919 226 V HA 0.682 4.802 4.120 0.000 0.000 0.316 226 V C -1.966 174.014 176.094 -0.189 0.000 1.077 226 V CA -1.864 60.366 62.300 -0.117 0.000 0.977 226 V CB 2.019 33.780 31.823 -0.104 0.000 1.039 226 V HN 0.588 nan 8.190 nan 0.000 0.441 227 P HA 0.133 nan 4.420 nan 0.000 0.230 227 P C 0.149 177.025 177.300 -0.707 0.000 1.168 227 P CA 1.114 64.001 63.100 -0.355 0.000 0.793 227 P CB 0.195 31.774 31.700 -0.203 0.000 0.851 228 H N -3.021 115.938 119.070 -0.185 0.000 2.959 228 H HA 0.271 4.827 4.556 0.000 0.000 0.296 228 H C -0.059 175.096 175.328 -0.289 0.000 1.421 228 H CA -0.631 55.300 56.048 -0.194 0.000 1.206 228 H CB 0.265 30.019 29.762 -0.014 0.000 1.891 228 H HN -0.219 nan 8.280 nan 0.000 0.573 229 F N 0.145 120.113 119.950 0.029 0.000 2.754 229 F HA 0.143 4.670 4.527 0.000 0.000 0.297 229 F C 2.419 178.238 175.800 0.032 0.000 1.122 229 F CA 0.122 58.045 58.000 -0.128 0.000 1.400 229 F CB 0.172 38.933 39.000 -0.399 0.000 1.117 229 F HN 0.406 nan 8.300 nan 0.000 0.587 230 I N 0.378 121.084 120.570 0.226 0.000 2.194 230 I HA -0.358 3.812 4.170 0.000 0.000 0.246 230 I C 2.239 178.444 176.117 0.148 0.000 1.093 230 I CA 1.781 63.203 61.300 0.202 0.000 1.355 230 I CB -0.006 38.074 38.000 0.134 0.000 1.046 230 I HN 0.096 nan 8.210 nan 0.000 0.413 231 A N 0.268 123.137 122.820 0.083 0.000 2.251 231 A HA 0.081 4.401 4.320 0.000 0.000 0.209 231 A C 1.917 179.499 177.584 -0.003 0.000 1.187 231 A CA 0.080 52.131 52.037 0.024 0.000 0.823 231 A CB -0.428 18.579 19.000 0.012 0.000 0.846 231 A HN 0.436 nan 8.150 nan 0.000 0.486 232 I N 0.379 120.996 120.570 0.079 0.000 2.142 232 I HA -0.205 3.965 4.170 0.000 0.000 0.240 232 I C 2.690 178.819 176.117 0.021 0.000 1.078 232 I CA 1.674 63.038 61.300 0.108 0.000 1.343 232 I CB -1.885 36.254 38.000 0.231 0.000 1.046 232 I HN 0.341 nan 8.210 nan 0.000 0.405 233 G N 2.274 111.012 108.800 -0.103 0.000 2.553 233 G HA2 -0.235 3.725 3.960 0.000 0.000 0.218 233 G HA3 -0.235 3.725 3.960 0.000 0.000 0.218 233 G C -0.515 173.914 174.900 -0.785 0.000 1.195 233 G CA 0.974 45.695 45.100 -0.631 0.000 0.779 233 G HN 0.312 nan 8.290 nan 0.000 0.577 234 P HA -0.006 nan 4.420 nan 0.000 0.217 234 P C 1.928 179.184 177.300 -0.073 0.000 1.150 234 P CA 0.708 63.603 63.100 -0.341 0.000 0.832 234 P CB -0.070 31.509 31.700 -0.201 0.000 0.787 235 I N -1.275 119.257 120.570 -0.064 0.000 2.179 235 I HA -0.218 3.952 4.170 0.000 0.000 0.242 235 I C 2.291 178.436 176.117 0.048 0.000 1.088 235 I CA 1.341 62.645 61.300 0.008 0.000 1.357 235 I CB -0.600 37.404 38.000 0.007 0.000 1.051 235 I HN -0.126 nan 8.210 nan 0.000 0.409 236 L N -0.397 120.861 121.223 0.058 0.000 2.093 236 L HA -0.239 4.101 4.340 0.000 0.000 0.208 236 L C 2.705 179.661 176.870 0.142 0.000 1.085 236 L CA 1.166 56.074 54.840 0.112 0.000 0.755 236 L CB -0.956 41.183 42.059 0.133 0.000 0.904 236 L HN 0.420 nan 8.230 nan 0.000 0.435 237 H N -0.356 118.742 119.070 0.046 0.000 2.421 237 H HA -0.101 4.455 4.556 0.000 0.000 0.298 237 H C 1.772 177.141 175.328 0.068 0.000 1.087 237 H CA 1.592 57.692 56.048 0.086 0.000 1.330 237 H CB 0.537 30.373 29.762 0.122 0.000 1.388 237 H HN 0.215 nan 8.280 nan 0.000 0.526 238 S N -0.237 115.529 115.700 0.111 0.000 2.539 238 S HA 0.065 4.535 4.470 0.000 0.000 0.221 238 S C 0.484 175.092 174.600 0.013 0.000 0.987 238 S CA 0.283 58.518 58.200 0.059 0.000 0.929 238 S CB 0.625 63.890 63.200 0.108 0.000 0.832 238 S HN 0.651 nan 8.310 nan 0.000 0.492 239 T N -1.424 113.140 114.554 0.017 0.000 2.742 239 T HA 0.482 4.832 4.350 0.000 0.000 0.282 239 T C -0.999 173.701 174.700 -0.001 0.000 1.025 239 T CA -0.655 61.448 62.100 0.005 0.000 1.020 239 T CB 1.181 70.064 68.868 0.025 0.000 1.317 239 T HN -0.255 nan 8.240 nan 0.000 0.538 240 D N 0.280 120.669 120.400 -0.019 0.000 2.424 240 D HA 0.312 4.952 4.640 0.000 0.000 0.220 240 D C 0.007 176.427 176.300 0.199 0.000 1.150 240 D CA -0.227 53.759 54.000 -0.024 0.000 0.831 240 D CB -0.064 40.596 40.800 -0.234 0.000 0.981 240 D HN 0.166 nan 8.370 nan 0.000 0.500 241 L N 1.281 122.570 121.223 0.109 0.000 2.464 241 L HA 0.334 4.674 4.340 0.000 0.000 0.264 241 L C 0.693 177.600 176.870 0.061 0.000 1.199 241 L CA -0.429 54.446 54.840 0.059 0.000 0.818 241 L CB 0.291 42.374 42.059 0.040 0.000 1.102 241 L HN 0.082 nan 8.230 nan 0.000 0.473 242 I N -1.088 119.436 120.570 -0.076 0.000 3.002 242 I HA 0.944 5.114 4.170 0.000 0.000 0.310 242 I C -0.764 175.326 176.117 -0.045 0.000 1.087 242 I CA -0.922 60.342 61.300 -0.060 0.000 1.017 242 I CB 2.276 40.147 38.000 -0.216 0.000 1.226 242 I HN 0.549 nan 8.210 nan 0.000 0.443 243 A N 1.988 124.871 122.820 0.105 0.000 2.515 243 A HA 0.732 5.052 4.320 0.000 0.000 0.298 243 A C -0.687 177.086 177.584 0.316 0.000 1.059 243 A CA -0.556 51.592 52.037 0.186 0.000 0.698 243 A CB 1.755 20.863 19.000 0.181 0.000 1.289 243 A HN 0.718 nan 8.150 nan 0.000 0.404 244 T N 1.331 116.105 114.554 0.367 0.000 2.743 244 T HA 0.567 4.917 4.350 0.000 0.000 0.293 244 T C -0.748 174.169 174.700 0.363 0.000 0.945 244 T CA -0.104 62.245 62.100 0.416 0.000 1.030 244 T CB 0.657 69.755 68.868 0.384 0.000 0.912 244 T HN 0.720 nan 8.240 nan 0.000 0.483 245 V N 6.519 126.688 119.914 0.424 0.000 2.891 245 V HA 0.373 4.493 4.120 0.000 0.000 0.304 245 V C -2.486 173.803 176.094 0.324 0.000 1.171 245 V CA -2.238 60.305 62.300 0.405 0.000 0.943 245 V CB 2.788 34.849 31.823 0.396 0.000 1.037 245 V HN 0.607 nan 8.190 nan 0.000 0.427 246 P HA 0.034 nan 4.420 nan 0.000 0.266 246 P C 0.326 177.649 177.300 0.038 0.000 1.195 246 P CA 0.283 63.292 63.100 -0.152 0.000 0.768 246 P CB 0.534 32.102 31.700 -0.219 0.000 0.838 247 Q N 3.363 123.160 119.800 -0.004 0.000 2.167 247 Q HA -0.187 4.153 4.340 0.000 0.000 0.202 247 Q C 1.450 177.440 176.000 -0.017 0.000 0.970 247 Q CA 1.579 57.395 55.803 0.021 0.000 0.855 247 Q CB -0.055 28.674 28.738 -0.016 0.000 0.911 247 Q HN 0.258 nan 8.270 nan 0.000 0.438 248 R N -0.246 120.229 120.500 -0.041 0.000 2.148 248 R HA -0.091 4.250 4.340 0.000 0.000 0.227 248 R C 2.021 178.268 176.300 -0.088 0.000 1.103 248 R CA 0.679 56.606 56.100 -0.288 0.000 0.983 248 R CB -1.039 28.805 30.300 -0.761 0.000 0.874 248 R HN 0.302 nan 8.270 nan 0.000 0.451 249 F N 1.322 121.196 119.950 -0.128 0.000 2.146 249 F HA -0.118 4.409 4.527 0.000 0.000 0.298 249 F C 2.156 177.947 175.800 -0.015 0.000 1.096 249 F CA 1.286 59.231 58.000 -0.091 0.000 1.275 249 F CB -0.288 38.613 39.000 -0.163 0.000 1.008 249 F HN 0.032 nan 8.300 nan 0.000 0.480 250 A N -0.482 122.355 122.820 0.029 0.000 1.933 250 A HA -0.148 4.172 4.320 0.000 0.000 0.218 250 A C 2.336 179.860 177.584 -0.101 0.000 1.175 250 A CA 1.660 53.675 52.037 -0.038 0.000 0.628 250 A CB -1.465 17.559 19.000 0.040 0.000 0.814 250 A HN 0.319 nan 8.150 nan 0.000 0.444 251 V N 0.006 119.868 119.914 -0.087 0.000 2.626 251 V HA -0.164 3.956 4.120 0.000 0.000 0.252 251 V C 2.463 178.507 176.094 -0.083 0.000 1.067 251 V CA 1.748 64.003 62.300 -0.075 0.000 1.081 251 V CB -0.706 31.083 31.823 -0.057 0.000 0.686 251 V HN 0.496 nan 8.190 nan 0.000 0.468 252 R N -1.108 119.319 120.500 -0.122 0.000 2.153 252 R HA 0.002 4.343 4.340 0.000 0.000 0.218 252 R C 1.988 178.192 176.300 -0.160 0.000 1.072 252 R CA 1.530 57.552 56.100 -0.129 0.000 0.990 252 R CB -0.762 29.467 30.300 -0.118 0.000 0.889 252 R HN 0.532 nan 8.270 nan 0.000 0.452 253 C N -0.469 118.698 119.300 -0.220 0.000 2.791 253 C HA 0.184 4.644 4.460 0.000 0.000 0.288 253 C C 2.311 177.320 174.990 0.032 0.000 1.271 253 C CA -0.521 58.462 59.018 -0.059 0.000 1.726 253 C CB 0.104 27.726 27.740 -0.197 0.000 2.145 253 C HN 0.478 nan 8.230 nan 0.000 0.572 254 E N 1.189 121.367 120.200 -0.038 0.000 2.033 254 E HA -0.211 4.139 4.350 0.000 0.000 0.199 254 E C 2.049 178.645 176.600 -0.008 0.000 1.011 254 E CA 1.717 58.108 56.400 -0.017 0.000 0.815 254 E CB -0.002 29.671 29.700 -0.046 0.000 0.755 254 E HN 0.450 nan 8.360 nan 0.000 0.451 255 V N 0.751 120.637 119.914 -0.048 0.000 2.346 255 V HA -0.140 3.980 4.120 0.000 0.000 0.244 255 V C -0.771 175.255 176.094 -0.114 0.000 1.037 255 V CA 1.549 63.812 62.300 -0.062 0.000 1.029 255 V CB -1.395 30.387 31.823 -0.068 0.000 0.663 255 V HN 0.229 nan 8.190 nan 0.000 0.454 256 P HA -0.145 nan 4.420 nan 0.000 0.216 256 P C 1.207 178.159 177.300 -0.580 0.000 1.150 256 P CA 1.708 64.535 63.100 -0.455 0.000 0.843 256 P CB -0.089 31.217 31.700 -0.657 0.000 0.787 257 F N -2.461 117.464 119.950 -0.043 0.000 2.664 257 F HA 0.390 4.917 4.527 0.000 0.000 0.303 257 F C 1.312 177.203 175.800 0.152 0.000 1.092 257 F CA 0.017 58.013 58.000 -0.008 0.000 1.305 257 F CB -0.248 38.754 39.000 0.004 0.000 1.054 257 F HN -0.124 nan 8.300 nan 0.000 0.565 258 G N 1.960 110.874 108.800 0.191 0.000 2.351 258 G HA2 -0.236 3.724 3.960 0.000 0.000 0.297 258 G HA3 -0.236 3.724 3.960 0.000 0.000 0.297 258 G C -0.686 174.305 174.900 0.152 0.000 1.054 258 G CA -0.289 44.911 45.100 0.167 0.000 1.123 258 G HN 0.122 nan 8.290 nan 0.000 0.512 259 L N -0.461 120.819 121.223 0.095 0.000 2.303 259 L HA 0.886 5.226 4.340 0.000 0.000 0.266 259 L C 0.705 177.518 176.870 -0.095 0.000 1.011 259 L CA -0.765 54.092 54.840 0.027 0.000 0.818 259 L CB 1.951 44.044 42.059 0.056 0.000 1.326 259 L HN 0.189 nan 8.230 nan 0.000 0.435 260 T N -0.010 114.369 114.554 -0.292 0.000 2.908 260 T HA 0.728 5.078 4.350 0.000 0.000 0.290 260 T C -0.553 173.796 174.700 -0.586 0.000 1.034 260 T CA -0.525 61.321 62.100 -0.423 0.000 1.010 260 T CB 1.800 70.332 68.868 -0.559 0.000 1.068 260 T HN 0.745 nan 8.240 nan 0.000 0.481 261 T N -1.125 113.218 114.554 -0.352 0.000 2.876 261 T HA 0.739 5.089 4.350 0.000 0.000 0.289 261 T C -0.352 174.283 174.700 -0.107 0.000 1.014 261 T CA -0.774 61.189 62.100 -0.229 0.000 0.986 261 T CB 1.719 70.543 68.868 -0.074 0.000 1.021 261 T HN 0.501 nan 8.240 nan 0.000 0.458 262 S N 2.841 118.552 115.700 0.020 0.000 2.621 262 S HA 0.760 5.230 4.470 0.000 0.000 0.302 262 S C -2.821 171.834 174.600 0.092 0.000 1.093 262 S CA -1.636 56.621 58.200 0.096 0.000 1.017 262 S CB 0.753 64.072 63.200 0.198 0.000 1.077 262 S HN 0.624 nan 8.310 nan 0.000 0.517 263 P HA 0.081 nan 4.420 nan 0.000 0.267 263 P C -0.838 176.513 177.300 0.085 0.000 1.200 263 P CA 0.135 63.282 63.100 0.078 0.000 0.772 263 P CB 0.114 31.843 31.700 0.048 0.000 0.855 264 H N 5.044 124.121 119.070 0.012 0.000 2.620 264 H HA 0.124 4.680 4.556 0.000 0.000 0.313 264 H C -1.274 173.987 175.328 -0.112 0.000 1.075 264 H CA -1.729 54.292 56.048 -0.044 0.000 1.397 264 H CB 1.027 30.777 29.762 -0.020 0.000 1.446 264 H HN 0.287 nan 8.280 nan 0.000 0.493 265 P HA -0.011 nan 4.420 nan 0.000 0.226 265 P C 0.296 177.517 177.300 -0.132 0.000 1.153 265 P CA 0.316 63.291 63.100 -0.209 0.000 0.777 265 P CB 0.333 31.860 31.700 -0.288 0.000 0.794 266 A N 0.961 123.757 122.820 -0.041 0.000 2.259 266 A HA 0.292 4.612 4.320 0.000 0.000 0.278 266 A C 0.510 178.112 177.584 0.030 0.000 1.107 266 A CA -0.421 51.618 52.037 0.002 0.000 0.828 266 A CB 0.323 19.335 19.000 0.021 0.000 1.111 266 A HN -0.020 nan 8.150 nan 0.000 0.498 267 K N 0.887 121.284 120.400 -0.004 0.000 3.127 267 K HA 0.319 4.639 4.320 0.000 0.000 0.236 267 K C -1.075 175.513 176.600 -0.020 0.000 1.271 267 K CA 0.028 56.313 56.287 -0.004 0.000 1.224 267 K CB -0.228 32.270 32.500 -0.003 0.000 1.482 267 K HN 0.478 nan 8.250 nan 0.000 0.435 268 L N 2.172 123.368 121.223 -0.047 0.000 2.426 268 L HA 0.183 4.523 4.340 0.000 0.000 0.271 268 L C -1.897 174.988 176.870 0.026 0.000 1.169 268 L CA -1.935 52.867 54.840 -0.064 0.000 0.836 268 L CB -0.208 41.729 42.059 -0.203 0.000 1.112 268 L HN 0.094 nan 8.230 nan 0.000 0.465 269 P HA 0.135 nan 4.420 nan 0.000 0.275 269 P C -1.135 176.211 177.300 0.075 0.000 1.228 269 P CA -0.534 62.593 63.100 0.045 0.000 0.786 269 P CB 0.453 32.169 31.700 0.026 0.000 0.927 270 D N 1.163 121.581 120.400 0.031 0.000 2.399 270 D HA 0.125 4.765 4.640 0.000 0.000 0.241 270 D C 0.115 176.399 176.300 -0.026 0.000 1.133 270 D CA 0.465 54.456 54.000 -0.015 0.000 0.890 270 D CB 0.269 41.076 40.800 0.012 0.000 1.201 270 D HN 0.103 nan 8.370 nan 0.000 0.432 271 I N 1.325 121.836 120.570 -0.099 0.000 2.377 271 I HA 0.350 4.521 4.170 0.000 0.000 0.293 271 I C 0.370 176.517 176.117 0.049 0.000 0.987 271 I CA -1.033 60.224 61.300 -0.071 0.000 1.185 271 I CB 0.829 38.682 38.000 -0.245 0.000 1.341 271 I HN 0.266 nan 8.210 nan 0.000 0.455 272 A N 7.726 130.570 122.820 0.039 0.000 2.363 272 A HA 0.639 4.959 4.320 0.000 0.000 0.270 272 A C -0.337 177.250 177.584 0.005 0.000 1.121 272 A CA -0.280 51.776 52.037 0.031 0.000 0.800 272 A CB 0.313 19.324 19.000 0.020 0.000 1.052 272 A HN 0.492 nan 8.150 nan 0.000 0.493 273 I N 3.557 124.049 120.570 -0.129 0.000 2.382 273 I HA 0.313 4.483 4.170 0.000 0.000 0.286 273 I C -0.565 175.390 176.117 -0.269 0.000 1.002 273 I CA -0.581 60.582 61.300 -0.228 0.000 1.135 273 I CB 1.089 38.740 38.000 -0.580 0.000 1.288 273 I HN 0.600 nan 8.210 nan 0.000 0.448 274 N N 5.112 123.732 118.700 -0.134 0.000 2.335 274 N HA 0.484 5.225 4.740 0.000 0.000 0.304 274 N C -0.895 174.473 175.510 -0.237 0.000 1.135 274 N CA -0.667 52.234 53.050 -0.248 0.000 0.817 274 N CB 3.012 41.219 38.487 -0.466 0.000 1.294 274 N HN 0.348 nan 8.380 nan 0.000 0.497 275 L N 1.322 122.396 121.223 -0.249 0.000 2.289 275 L HA 0.553 4.893 4.340 0.000 0.000 0.285 275 L C -1.393 175.402 176.870 -0.125 0.000 1.049 275 L CA -0.082 54.682 54.840 -0.127 0.000 0.804 275 L CB 0.029 42.061 42.059 -0.045 0.000 1.195 275 L HN 0.367 nan 8.230 nan 0.000 0.428 276 F N 4.363 124.413 119.950 0.166 0.000 2.520 276 F HA 0.636 5.164 4.527 0.000 0.000 0.322 276 F C -0.778 175.277 175.800 0.424 0.000 1.103 276 F CA -0.167 57.938 58.000 0.175 0.000 0.926 276 F CB 1.405 40.417 39.000 0.019 0.000 1.154 276 F HN 0.630 nan 8.300 nan 0.000 0.453 277 W N 1.767 123.308 121.300 0.401 0.000 3.167 277 W HA 0.561 5.221 4.660 0.000 0.000 0.324 277 W C -1.613 175.188 176.519 0.471 0.000 1.230 277 W CA -1.228 56.340 57.345 0.371 0.000 1.184 277 W CB 0.425 30.024 29.460 0.232 0.000 1.414 277 W HN 0.505 nan 8.180 nan 0.000 0.551 278 H N 1.930 121.242 119.070 0.403 0.000 2.652 278 H HA 0.453 5.009 4.556 0.000 0.000 0.349 278 H C 1.223 176.649 175.328 0.164 0.000 1.099 278 H CA 0.604 56.657 56.048 0.008 0.000 1.417 278 H CB 2.036 31.804 29.762 0.011 0.000 1.457 278 H HN 0.689 nan 8.280 nan 0.000 0.568 279 A N 4.741 127.170 122.820 -0.652 0.000 1.948 279 A HA -0.223 4.097 4.320 0.000 0.000 0.220 279 A C 2.135 179.567 177.584 -0.253 0.000 1.177 279 A CA 1.905 53.739 52.037 -0.339 0.000 0.636 279 A CB -0.459 18.217 19.000 -0.540 0.000 0.815 279 A HN 0.848 nan 8.150 nan 0.000 0.449 280 K N -1.850 118.185 120.400 -0.608 0.000 2.281 280 K HA -0.150 4.171 4.320 0.000 0.000 0.203 280 K C 0.596 176.923 176.600 -0.454 0.000 1.046 280 K CA 1.532 57.533 56.287 -0.478 0.000 0.938 280 K CB -0.223 31.926 32.500 -0.586 0.000 0.737 280 K HN 0.745 nan 8.250 nan 0.000 0.458 281 Y N -0.480 119.873 120.300 0.089 0.000 2.584 281 Y HA 0.130 4.680 4.550 0.000 0.000 0.254 281 Y C 1.435 177.457 175.900 0.204 0.000 1.177 281 Y CA -0.596 57.598 58.100 0.156 0.000 1.216 281 Y CB -0.427 38.141 38.460 0.180 0.000 1.172 281 Y HN 0.117 nan 8.280 nan 0.000 0.529 282 N N 1.471 120.412 118.700 0.401 0.000 2.091 282 N HA -0.230 4.510 4.740 0.000 0.000 0.193 282 N C 1.120 176.700 175.510 0.118 0.000 1.021 282 N CA 1.383 54.666 53.050 0.388 0.000 0.862 282 N CB 0.029 38.738 38.487 0.370 0.000 1.018 282 N HN 0.370 nan 8.380 nan 0.000 0.429 283 R N 0.069 120.619 120.500 0.084 0.000 2.546 283 R HA 0.105 4.445 4.340 0.000 0.000 0.320 283 R C -0.876 175.449 176.300 0.042 0.000 1.021 283 R CA -0.365 55.755 56.100 0.033 0.000 1.088 283 R CB 0.347 30.659 30.300 0.020 0.000 1.278 283 R HN 0.175 nan 8.270 nan 0.000 0.557 284 D N 0.967 121.413 120.400 0.077 0.000 2.401 284 D HA 0.037 4.677 4.640 0.000 0.000 0.254 284 D C -1.558 174.773 176.300 0.052 0.000 1.192 284 D CA -1.955 52.104 54.000 0.097 0.000 0.885 284 D CB 1.347 42.271 40.800 0.207 0.000 1.147 284 D HN -0.159 nan 8.370 nan 0.000 0.478 285 P HA -0.138 nan 4.420 nan 0.000 0.216 285 P C 1.286 178.509 177.300 -0.128 0.000 1.157 285 P CA 1.746 64.873 63.100 0.045 0.000 0.880 285 P CB 0.087 31.875 31.700 0.147 0.000 0.791 286 G N -0.844 107.781 108.800 -0.292 0.000 2.402 286 G HA2 -0.275 3.685 3.960 0.000 0.000 0.216 286 G HA3 -0.275 3.685 3.960 0.000 0.000 0.216 286 G C 1.672 176.443 174.900 -0.214 0.000 1.162 286 G CA 0.568 45.175 45.100 -0.821 0.000 0.777 286 G HN 0.267 nan 8.290 nan 0.000 0.539 287 N N 0.410 119.121 118.700 0.018 0.000 2.069 287 N HA -0.094 4.646 4.740 0.000 0.000 0.191 287 N C 2.375 177.781 175.510 -0.174 0.000 1.031 287 N CA 1.328 54.370 53.050 -0.013 0.000 0.852 287 N CB -0.261 38.266 38.487 0.067 0.000 1.018 287 N HN 0.282 nan 8.380 nan 0.000 0.423 288 M N -0.999 118.513 119.600 -0.147 0.000 2.082 288 M HA -0.213 4.267 4.480 0.000 0.000 0.258 288 M C 2.091 178.317 176.300 -0.123 0.000 1.069 288 M CA 1.736 56.929 55.300 -0.178 0.000 1.102 288 M CB -0.515 32.029 32.600 -0.092 0.000 1.336 288 M HN 0.328 nan 8.290 nan 0.000 0.404 289 W N 0.795 121.949 121.300 -0.243 0.000 2.363 289 W HA -0.172 4.488 4.660 0.000 0.000 0.296 289 W C 1.903 178.308 176.519 -0.191 0.000 1.212 289 W CA 1.275 58.517 57.345 -0.171 0.000 1.260 289 W CB -0.134 29.257 29.460 -0.115 0.000 1.131 289 W HN 0.096 nan 8.180 nan 0.000 0.530 290 L N 0.410 121.480 121.223 -0.254 0.000 2.044 290 L HA -0.152 4.188 4.340 0.000 0.000 0.205 290 L C 2.710 179.418 176.870 -0.270 0.000 1.075 290 L CA 1.535 56.127 54.840 -0.414 0.000 0.747 290 L CB -0.571 41.178 42.059 -0.516 0.000 0.903 290 L HN -0.081 nan 8.230 nan 0.000 0.435 291 R N -0.474 119.853 120.500 -0.289 0.000 2.096 291 R HA -0.253 4.087 4.340 0.000 0.000 0.240 291 R C 2.274 178.448 176.300 -0.212 0.000 1.139 291 R CA 2.042 57.973 56.100 -0.282 0.000 0.952 291 R CB -0.219 29.787 30.300 -0.491 0.000 0.854 291 R HN 0.466 nan 8.270 nan 0.000 0.436 292 Q N -0.024 119.608 119.800 -0.281 0.000 2.170 292 Q HA -0.141 4.199 4.340 0.000 0.000 0.203 292 Q C 2.136 177.967 176.000 -0.282 0.000 0.976 292 Q CA 1.051 56.704 55.803 -0.251 0.000 0.858 292 Q CB -0.047 28.544 28.738 -0.246 0.000 0.907 292 Q HN 0.384 nan 8.270 nan 0.000 0.433 293 L N -0.573 120.390 121.223 -0.434 0.000 2.056 293 L HA -0.153 4.187 4.340 0.000 0.000 0.207 293 L C 1.862 178.544 176.870 -0.313 0.000 1.078 293 L CA 1.080 55.639 54.840 -0.468 0.000 0.749 293 L CB -0.131 41.506 42.059 -0.704 0.000 0.901 293 L HN 0.247 nan 8.230 nan 0.000 0.433 294 F N -0.578 119.239 119.950 -0.223 0.000 2.069 294 F HA -0.258 4.269 4.527 0.000 0.000 0.298 294 F C 2.439 178.262 175.800 0.039 0.000 1.113 294 F CA 1.726 59.734 58.000 0.014 0.000 1.214 294 F CB -0.647 38.344 39.000 -0.015 0.000 0.978 294 F HN -0.190 nan 8.300 nan 0.000 0.474 295 V N -0.065 119.922 119.914 0.121 0.000 2.287 295 V HA -0.336 3.784 4.120 0.000 0.000 0.248 295 V C 2.334 178.427 176.094 -0.000 0.000 1.053 295 V CA 2.294 64.636 62.300 0.071 0.000 1.027 295 V CB -0.637 31.185 31.823 -0.003 0.000 0.646 295 V HN 0.391 nan 8.190 nan 0.000 0.447 296 E N -0.068 120.073 120.200 -0.098 0.000 2.058 296 E HA -0.225 4.125 4.350 0.000 0.000 0.194 296 E C 2.175 178.658 176.600 -0.195 0.000 0.997 296 E CA 1.560 57.882 56.400 -0.130 0.000 0.801 296 E CB -0.118 29.479 29.700 -0.172 0.000 0.746 296 E HN 0.592 nan 8.360 nan 0.000 0.450 297 L N -0.950 120.025 121.223 -0.413 0.000 2.179 297 L HA -0.024 4.316 4.340 0.000 0.000 0.208 297 L C 1.607 178.101 176.870 -0.626 0.000 1.096 297 L CA 0.788 55.181 54.840 -0.744 0.000 0.779 297 L CB -0.024 41.144 42.059 -1.485 0.000 0.922 297 L HN 0.176 nan 8.230 nan 0.000 0.443 298 F N -2.422 117.615 119.950 0.146 0.000 2.789 298 F HA 0.183 4.710 4.527 0.000 0.000 0.320 298 F C 1.443 177.477 175.800 0.389 0.000 1.079 298 F CA -0.458 57.742 58.000 0.335 0.000 1.205 298 F CB 0.336 39.686 39.000 0.583 0.000 1.046 298 F HN -0.216 nan 8.300 nan 0.000 0.586 299 S N 1.081 117.012 115.700 0.384 0.000 2.564 299 S HA 0.100 4.570 4.470 0.000 0.000 0.278 299 S C 0.468 175.215 174.600 0.244 0.000 1.333 299 S CA -0.008 58.370 58.200 0.297 0.000 1.048 299 S CB 0.914 64.204 63.200 0.149 0.000 0.900 299 S HN 0.380 nan 8.310 nan 0.000 0.505 300 E N 2.438 122.779 120.200 0.234 0.000 2.789 300 E HA 0.386 4.736 4.350 0.000 0.000 0.208 300 E C 1.178 177.792 176.600 0.023 0.000 0.988 300 E CA 0.044 56.542 56.400 0.163 0.000 1.092 300 E CB 0.110 30.031 29.700 0.368 0.000 1.066 300 E HN 0.755 nan 8.360 nan 0.000 0.465 301 A N -0.237 122.560 122.820 -0.039 0.000 1.940 301 A HA -0.180 4.140 4.320 0.000 0.000 0.219 301 A C 1.491 178.991 177.584 -0.140 0.000 1.176 301 A CA 1.334 53.311 52.037 -0.099 0.000 0.631 301 A CB -0.386 18.532 19.000 -0.137 0.000 0.814 301 A HN 0.428 nan 8.150 nan 0.000 0.446 302 H N -0.731 118.153 119.070 -0.310 0.000 2.524 302 H HA 0.173 4.729 4.556 0.000 0.000 0.299 302 H C -0.841 174.351 175.328 -0.227 0.000 1.074 302 H CA -0.192 55.706 56.048 -0.250 0.000 1.115 302 H CB -0.076 29.568 29.762 -0.197 0.000 1.522 302 H HN 0.787 nan 8.280 nan 0.000 0.543 303 H N -2.064 117.138 119.070 0.220 0.000 3.235 303 H HA 0.205 4.761 4.556 0.000 0.000 0.324 303 H C -1.591 173.913 175.328 0.294 0.000 1.059 303 H CA -0.793 55.365 56.048 0.183 0.000 1.497 303 H CB 0.503 30.329 29.762 0.108 0.000 1.986 303 H HN 0.203 nan 8.280 nan 0.000 0.444 304 H N 0.000 119.175 119.070 0.175 0.000 2.539 304 H HA 0.000 4.556 4.556 0.000 0.000 0.296 304 H CA 0.000 56.120 56.048 0.120 0.000 1.023 304 H CB 0.000 29.814 29.762 0.087 0.000 1.292 304 H HN 0.000 nan 8.280 nan 0.000 0.496