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 2w58_1_A DATA FIRST_RESID 111 DATA SEQUENCE KRQESLIQSM FMPREILRAS LSDVDLNDDG RIKAIRFAER FVAEYEPGKK DATA SEQUENCE MKGLYLHGSF GVGKTYLLAA IANELAKRNV SSLIVYVPEL FRELKHSXXX DATA SEQUENCE QTMNEKLDYI KKVPVLMLDD LGAEXXXSWV RDDVFGPILQ YRMFENLPTF DATA SEQUENCE FTSNFDMQQL AHHLTYSQXX XXXKVKAARI MERIRYLAYP IEITGPNRR 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 111 K HA 0.000 nan 4.320 nan 0.000 0.191 111 K C 0.000 176.592 176.600 -0.013 0.000 0.988 111 K CA 0.000 56.281 56.287 -0.010 0.000 0.838 111 K CB 0.000 32.495 32.500 -0.008 0.000 1.064 112 R N 1.203 121.697 120.500 -0.011 0.000 2.346 112 R HA 0.098 4.437 4.340 -0.000 0.000 0.225 112 R C 1.030 177.321 176.300 -0.014 0.000 0.987 112 R CA 0.790 56.883 56.100 -0.011 0.000 1.106 112 R CB -0.102 30.193 30.300 -0.008 0.000 1.090 112 R HN 0.342 nan 8.270 nan 0.000 0.502 113 Q N 1.474 121.264 119.800 -0.017 0.000 2.020 113 Q HA -0.162 4.178 4.340 -0.000 0.000 0.202 113 Q C 1.423 177.406 176.000 -0.027 0.000 0.982 113 Q CA 2.063 57.853 55.803 -0.022 0.000 0.838 113 Q CB -0.032 28.689 28.738 -0.028 0.000 0.899 113 Q HN 0.574 nan 8.270 nan 0.000 0.423 114 E N 0.454 120.636 120.200 -0.031 0.000 2.219 114 E HA -0.211 4.139 4.350 -0.000 0.000 0.198 114 E C 2.098 178.682 176.600 -0.026 0.000 0.998 114 E CA 1.319 57.699 56.400 -0.034 0.000 0.818 114 E CB -0.177 29.503 29.700 -0.034 0.000 0.741 114 E HN 0.369 nan 8.360 nan 0.000 0.477 115 S N 0.565 116.253 115.700 -0.020 0.000 2.419 115 S HA -0.113 4.357 4.470 -0.000 0.000 0.233 115 S C 1.844 176.437 174.600 -0.010 0.000 1.016 115 S CA 0.655 58.846 58.200 -0.016 0.000 0.974 115 S CB -0.054 63.138 63.200 -0.013 0.000 0.786 115 S HN 0.077 nan 8.310 nan 0.000 0.492 116 L N 0.725 121.942 121.223 -0.009 0.000 2.446 116 L HA 0.464 4.804 4.340 -0.000 0.000 0.219 116 L C 0.401 177.270 176.870 -0.001 0.000 1.116 116 L CA 0.520 55.360 54.840 -0.001 0.000 0.844 116 L CB -0.356 41.702 42.059 -0.002 0.000 0.970 116 L HN 0.347 nan 8.230 nan 0.000 0.457 117 I N 0.165 120.725 120.570 -0.017 0.000 2.322 117 I HA 0.116 4.286 4.170 -0.000 0.000 0.292 117 I C 0.133 176.244 176.117 -0.010 0.000 1.060 117 I CA -0.487 60.798 61.300 -0.025 0.000 1.309 117 I CB 0.497 38.468 38.000 -0.049 0.000 1.415 117 I HN 0.032 nan 8.210 nan 0.000 0.492 118 Q N 4.375 124.186 119.800 0.019 0.000 2.312 118 Q HA 0.556 4.896 4.340 -0.000 0.000 0.236 118 Q C -0.345 175.661 176.000 0.010 0.000 0.965 118 Q CA -0.283 55.545 55.803 0.042 0.000 0.894 118 Q CB 1.640 30.476 28.738 0.163 0.000 1.225 118 Q HN 0.775 nan 8.270 nan 0.000 0.478 119 S N 0.317 116.011 115.700 -0.009 0.000 2.535 119 S HA 0.758 5.228 4.470 -0.000 0.000 0.272 119 S C -0.916 173.630 174.600 -0.090 0.000 1.149 119 S CA -0.989 57.191 58.200 -0.034 0.000 0.888 119 S CB 0.818 63.997 63.200 -0.036 0.000 1.110 119 S HN 0.472 nan 8.310 nan 0.000 0.463 120 M N 2.784 122.314 119.600 -0.117 0.000 2.259 120 M HA 0.536 5.016 4.480 -0.000 0.000 0.304 120 M C -1.066 175.101 176.300 -0.221 0.000 1.019 120 M CA -0.470 54.611 55.300 -0.365 0.000 0.922 120 M CB 0.934 33.251 32.600 -0.472 0.000 1.600 120 M HN 0.811 nan 8.290 nan 0.000 0.433 121 F N 0.180 120.166 119.950 0.060 0.000 2.871 121 F HA -0.276 4.251 4.527 -0.001 0.000 0.326 121 F C 0.021 175.871 175.800 0.083 0.000 0.675 121 F CA 0.760 58.817 58.000 0.094 0.000 1.188 121 F CB -1.973 37.114 39.000 0.145 0.000 1.567 121 F HN 0.638 nan 8.300 nan 0.000 0.325 122 M N -0.027 119.651 119.600 0.130 0.000 2.446 122 M HA 0.698 5.178 4.480 -0.000 0.000 0.294 122 M C -2.729 173.565 176.300 -0.010 0.000 1.158 122 M CA -1.828 53.490 55.300 0.031 0.000 0.899 122 M CB 2.562 35.170 32.600 0.013 0.000 1.687 122 M HN -0.189 nan 8.290 nan 0.000 0.455 123 P HA 0.048 nan 4.420 nan 0.000 0.261 123 P C -0.428 176.853 177.300 -0.031 0.000 1.173 123 P CA 0.252 63.334 63.100 -0.030 0.000 0.760 123 P CB 0.638 32.315 31.700 -0.038 0.000 0.783 124 R N 1.922 122.405 120.500 -0.028 0.000 2.280 124 R HA -0.079 4.261 4.340 -0.000 0.000 0.207 124 R C 1.407 177.689 176.300 -0.031 0.000 1.043 124 R CA 0.860 56.941 56.100 -0.032 0.000 1.006 124 R CB -0.009 30.273 30.300 -0.031 0.000 0.885 124 R HN 0.497 nan 8.270 nan 0.000 0.467 125 E N 0.857 121.043 120.200 -0.024 0.000 2.268 125 E HA -0.160 4.190 4.350 -0.000 0.000 0.195 125 E C 1.609 178.200 176.600 -0.015 0.000 0.995 125 E CA 0.704 57.094 56.400 -0.017 0.000 0.836 125 E CB -0.255 29.438 29.700 -0.011 0.000 0.763 125 E HN 0.434 nan 8.360 nan 0.000 0.491 126 I N -2.090 118.467 120.570 -0.022 0.000 3.291 126 I HA -0.011 4.159 4.170 -0.000 0.000 0.279 126 I C 1.191 177.272 176.117 -0.060 0.000 1.294 126 I CA 0.924 62.214 61.300 -0.017 0.000 1.428 126 I CB -0.003 37.986 38.000 -0.018 0.000 1.070 126 I HN -0.032 nan 8.210 nan 0.000 0.478 127 L N 0.733 121.915 121.223 -0.068 0.000 2.599 127 L HA 0.156 4.495 4.340 -0.000 0.000 0.230 127 L C 1.068 177.872 176.870 -0.110 0.000 1.141 127 L CA -0.117 54.662 54.840 -0.101 0.000 0.877 127 L CB -0.356 41.657 42.059 -0.076 0.000 1.009 127 L HN 0.211 nan 8.230 nan 0.000 0.447 128 R N 1.725 122.179 120.500 -0.076 0.000 2.612 128 R HA 0.488 4.828 4.340 -0.000 0.000 0.273 128 R C -0.751 175.497 176.300 -0.087 0.000 1.376 128 R CA 0.080 56.150 56.100 -0.051 0.000 1.171 128 R CB -0.153 30.146 30.300 -0.002 0.000 1.151 128 R HN 0.108 nan 8.270 nan 0.000 0.560 129 A N 1.393 124.093 122.820 -0.199 0.000 2.587 129 A HA 0.765 5.084 4.320 -0.000 0.000 0.293 129 A C -1.249 176.199 177.584 -0.226 0.000 1.087 129 A CA -0.576 51.209 52.037 -0.420 0.000 0.692 129 A CB 2.097 20.496 19.000 -1.001 0.000 1.291 129 A HN 0.543 nan 8.150 nan 0.000 0.407 130 S N -0.146 115.480 115.700 -0.124 0.000 2.533 130 S HA 0.451 4.921 4.470 -0.000 0.000 0.271 130 S C -0.135 174.505 174.600 0.067 0.000 1.143 130 S CA -0.581 57.610 58.200 -0.016 0.000 0.891 130 S CB 0.905 64.124 63.200 0.031 0.000 1.105 130 S HN 0.752 nan 8.310 nan 0.000 0.468 131 L N 3.487 124.734 121.223 0.040 0.000 2.700 131 L HA 0.057 4.397 4.340 -0.000 0.000 0.240 131 L C 1.843 178.762 176.870 0.081 0.000 1.162 131 L CA 0.868 55.752 54.840 0.073 0.000 0.874 131 L CB -0.378 41.713 42.059 0.054 0.000 1.001 131 L HN 0.779 nan 8.230 nan 0.000 0.447 132 S N -3.952 111.795 115.700 0.079 0.000 2.505 132 S HA 0.030 4.499 4.470 -0.000 0.000 0.216 132 S C 1.207 175.849 174.600 0.069 0.000 1.018 132 S CA -0.232 58.005 58.200 0.063 0.000 0.911 132 S CB 0.186 63.413 63.200 0.047 0.000 0.818 132 S HN 0.204 nan 8.310 nan 0.000 0.497 133 D N 2.225 122.690 120.400 0.107 0.000 2.349 133 D HA 0.118 4.758 4.640 -0.000 0.000 0.215 133 D C 0.404 176.727 176.300 0.040 0.000 1.016 133 D CA 0.225 54.278 54.000 0.088 0.000 0.870 133 D CB 0.571 41.466 40.800 0.158 0.000 0.917 133 D HN 0.483 nan 8.370 nan 0.000 0.524 134 V N -0.329 119.631 119.914 0.077 0.000 2.432 134 V HA 0.318 4.438 4.120 -0.000 0.000 0.271 134 V C 0.300 176.403 176.094 0.015 0.000 1.046 134 V CA -1.064 61.256 62.300 0.032 0.000 0.945 134 V CB 1.380 33.258 31.823 0.093 0.000 0.992 134 V HN -0.204 nan 8.190 nan 0.000 0.471 135 D N 3.009 123.400 120.400 -0.015 0.000 2.339 135 D HA 0.333 4.973 4.640 -0.000 0.000 0.245 135 D C 0.809 177.108 176.300 -0.000 0.000 1.115 135 D CA -0.421 53.573 54.000 -0.010 0.000 0.917 135 D CB 1.717 42.502 40.800 -0.025 0.000 1.192 135 D HN 0.437 nan 8.370 nan 0.000 0.428 136 L N 2.644 123.870 121.223 0.005 0.000 2.376 136 L HA -0.045 4.294 4.340 -0.000 0.000 0.219 136 L C 1.859 178.731 176.870 0.003 0.000 1.133 136 L CA 0.692 55.539 54.840 0.011 0.000 0.816 136 L CB -1.603 40.465 42.059 0.014 0.000 0.933 136 L HN 0.571 nan 8.230 nan 0.000 0.449 137 N N 0.877 119.573 118.700 -0.006 0.000 2.307 137 N HA -0.290 4.450 4.740 -0.000 0.000 0.201 137 N C 0.133 175.637 175.510 -0.011 0.000 0.943 137 N CA 2.145 55.188 53.050 -0.012 0.000 0.941 137 N CB -0.756 37.718 38.487 -0.022 0.000 1.057 137 N HN 0.670 nan 8.380 nan 0.000 0.601 138 D N -4.227 116.167 120.400 -0.010 0.000 2.677 138 D HA 0.304 4.944 4.640 -0.000 0.000 0.298 138 D C -0.318 175.980 176.300 -0.002 0.000 1.250 138 D CA -0.696 53.298 54.000 -0.010 0.000 0.888 138 D CB 0.219 41.006 40.800 -0.022 0.000 1.397 138 D HN -0.202 nan 8.370 nan 0.000 0.461 139 D N -0.129 120.270 120.400 -0.002 0.000 2.104 139 D HA -0.060 4.580 4.640 -0.000 0.000 0.194 139 D C 2.142 178.445 176.300 0.005 0.000 0.994 139 D CA 2.138 56.144 54.000 0.009 0.000 0.830 139 D CB -0.742 40.064 40.800 0.009 0.000 0.959 139 D HN 0.605 nan 8.370 nan 0.000 0.452 140 G N 1.645 110.432 108.800 -0.021 0.000 2.631 140 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.219 140 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.219 140 G C 1.563 176.454 174.900 -0.014 0.000 1.214 140 G CA 1.869 46.944 45.100 -0.041 0.000 0.785 140 G HN 0.380 nan 8.290 nan 0.000 0.596 141 R N -0.219 120.278 120.500 -0.005 0.000 2.073 141 R HA 0.104 4.444 4.340 -0.000 0.000 0.229 141 R C 2.390 178.720 176.300 0.049 0.000 1.120 141 R CA 1.071 57.183 56.100 0.020 0.000 0.967 141 R CB -0.650 29.657 30.300 0.013 0.000 0.862 141 R HN 0.278 nan 8.270 nan 0.000 0.436 142 I N 2.349 122.946 120.570 0.044 0.000 2.151 142 I HA -0.269 3.901 4.170 -0.000 0.000 0.243 142 I C 2.240 178.413 176.117 0.093 0.000 1.080 142 I CA 1.710 63.046 61.300 0.061 0.000 1.339 142 I CB -0.822 37.207 38.000 0.049 0.000 1.039 142 I HN 0.264 nan 8.210 nan 0.000 0.409 143 K N 0.406 120.864 120.400 0.097 0.000 2.097 143 K HA -0.095 4.225 4.320 -0.000 0.000 0.205 143 K C 2.201 178.920 176.600 0.198 0.000 1.050 143 K CA 1.393 57.771 56.287 0.151 0.000 0.938 143 K CB -0.128 32.456 32.500 0.141 0.000 0.718 143 K HN 0.309 nan 8.250 nan 0.000 0.442 144 A N 2.424 125.324 122.820 0.133 0.000 1.841 144 A HA -0.150 4.170 4.320 -0.000 0.000 0.214 144 A C 2.142 179.852 177.584 0.210 0.000 1.195 144 A CA 1.532 53.653 52.037 0.140 0.000 0.611 144 A CB -0.638 18.399 19.000 0.062 0.000 0.835 144 A HN 0.378 nan 8.150 nan 0.000 0.443 145 I N -0.898 119.768 120.570 0.159 0.000 2.394 145 I HA -0.140 4.030 4.170 -0.000 0.000 0.251 145 I C 2.061 178.292 176.117 0.190 0.000 1.136 145 I CA 2.164 63.562 61.300 0.163 0.000 1.425 145 I CB -1.390 36.679 38.000 0.115 0.000 1.079 145 I HN 0.363 nan 8.210 nan 0.000 0.425 146 R N 0.260 120.871 120.500 0.185 0.000 2.083 146 R HA -0.226 4.114 4.340 -0.000 0.000 0.237 146 R C 2.320 178.752 176.300 0.221 0.000 1.137 146 R CA 2.150 58.351 56.100 0.169 0.000 0.951 146 R CB -0.659 29.732 30.300 0.152 0.000 0.851 146 R HN 0.423 nan 8.270 nan 0.000 0.434 147 F N 0.696 120.736 119.950 0.150 0.000 2.113 147 F HA -0.059 4.468 4.527 -0.000 0.000 0.297 147 F C 2.053 177.995 175.800 0.237 0.000 1.103 147 F CA 1.353 59.468 58.000 0.192 0.000 1.248 147 F CB -0.747 38.393 39.000 0.233 0.000 0.999 147 F HN 0.112 nan 8.300 nan 0.000 0.475 148 A N 0.548 123.715 122.820 0.579 0.000 1.859 148 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 148 A C 2.182 179.964 177.584 0.330 0.000 1.198 148 A CA 2.117 54.426 52.037 0.454 0.000 0.629 148 A CB -1.068 18.094 19.000 0.270 0.000 0.830 148 A HN 0.548 nan 8.150 nan 0.000 0.446 149 E N -0.944 119.386 120.200 0.217 0.000 2.110 149 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 149 E C 2.266 178.938 176.600 0.120 0.000 0.988 149 E CA 1.200 57.689 56.400 0.149 0.000 0.804 149 E CB -0.265 29.498 29.700 0.104 0.000 0.745 149 E HN 0.657 nan 8.360 nan 0.000 0.458 150 R N 0.261 120.813 120.500 0.087 0.000 2.092 150 R HA -0.141 4.199 4.340 -0.000 0.000 0.231 150 R C 2.248 178.555 176.300 0.011 0.000 1.119 150 R CA 0.944 57.047 56.100 0.004 0.000 0.970 150 R CB -0.274 29.977 30.300 -0.082 0.000 0.864 150 R HN 0.129 nan 8.270 nan 0.000 0.440 151 F N 0.594 120.513 119.950 -0.052 0.000 2.075 151 F HA -0.173 4.354 4.527 0.000 0.000 0.297 151 F C 1.879 177.756 175.800 0.128 0.000 1.113 151 F CA 1.499 59.523 58.000 0.040 0.000 1.218 151 F CB -0.323 38.802 39.000 0.208 0.000 0.984 151 F HN -0.208 nan 8.300 nan 0.000 0.472 152 V N 0.603 120.701 119.914 0.307 0.000 2.490 152 V HA -0.287 3.833 4.120 -0.000 0.000 0.250 152 V C 2.610 178.742 176.094 0.062 0.000 1.061 152 V CA 1.625 64.037 62.300 0.186 0.000 1.064 152 V CB -1.495 30.440 31.823 0.186 0.000 0.670 152 V HN 0.526 nan 8.190 nan 0.000 0.461 153 A N -0.297 122.542 122.820 0.033 0.000 1.874 153 A HA -0.148 4.172 4.320 -0.000 0.000 0.214 153 A C 2.126 179.688 177.584 -0.036 0.000 1.189 153 A CA 1.378 53.418 52.037 0.005 0.000 0.615 153 A CB -0.360 18.642 19.000 0.003 0.000 0.830 153 A HN 0.559 nan 8.150 nan 0.000 0.443 154 E N -1.687 118.462 120.200 -0.086 0.000 2.427 154 E HA -0.005 4.345 4.350 -0.000 0.000 0.196 154 E C -0.138 176.343 176.600 -0.197 0.000 1.028 154 E CA -0.342 55.978 56.400 -0.133 0.000 0.864 154 E CB -0.102 29.511 29.700 -0.145 0.000 0.813 154 E HN 0.670 nan 8.360 nan 0.000 0.514 155 Y N 1.951 122.039 120.300 -0.354 0.000 2.712 155 Y HA 0.002 4.552 4.550 0.000 0.000 0.333 155 Y C -0.277 175.511 175.900 -0.187 0.000 1.225 155 Y CA 0.335 58.201 58.100 -0.389 0.000 1.499 155 Y CB 0.437 38.612 38.460 -0.475 0.000 1.288 155 Y HN -0.206 nan 8.280 nan 0.000 0.575 156 E N 7.079 126.515 120.200 -1.273 0.000 2.347 156 E HA 0.352 4.701 4.350 -0.000 0.000 0.285 156 E C -2.901 173.174 176.600 -0.875 0.000 0.925 156 E CA -2.328 53.530 56.400 -0.903 0.000 0.779 156 E CB 1.559 31.015 29.700 -0.405 0.000 1.233 156 E HN 0.341 nan 8.360 nan 0.000 0.414 157 P HA 0.109 nan 4.420 nan 0.000 0.255 157 P C -0.044 177.166 177.300 -0.149 0.000 1.161 157 P CA 1.566 64.532 63.100 -0.223 0.000 0.768 157 P CB 0.290 31.954 31.700 -0.059 0.000 0.746 158 G N 1.808 110.563 108.800 -0.074 0.000 2.470 158 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.286 158 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.286 158 G C -0.390 174.462 174.900 -0.079 0.000 1.115 158 G CA -0.204 44.866 45.100 -0.050 0.000 1.122 158 G HN 0.707 nan 8.290 nan 0.000 0.522 159 K N 0.278 120.638 120.400 -0.066 0.000 2.535 159 K HA 0.514 4.834 4.320 -0.000 0.000 0.250 159 K C 0.240 176.833 176.600 -0.011 0.000 0.948 159 K CA -1.128 55.116 56.287 -0.072 0.000 0.796 159 K CB 0.944 33.358 32.500 -0.143 0.000 1.216 159 K HN -0.014 nan 8.250 nan 0.000 0.432 160 K N 4.235 124.626 120.400 -0.014 0.000 2.472 160 K HA 0.090 4.410 4.320 -0.000 0.000 0.280 160 K C -0.597 176.022 176.600 0.031 0.000 1.028 160 K CA 0.799 57.093 56.287 0.011 0.000 1.045 160 K CB 0.254 32.742 32.500 -0.021 0.000 0.902 160 K HN 0.710 nan 8.250 nan 0.000 0.478 161 M N 3.247 122.907 119.600 0.101 0.000 2.284 161 M HA 0.223 4.703 4.480 -0.000 0.000 0.281 161 M C -0.488 175.954 176.300 0.236 0.000 1.083 161 M CA -0.554 54.858 55.300 0.186 0.000 0.965 161 M CB 2.497 35.273 32.600 0.292 0.000 1.717 161 M HN 0.194 nan 8.290 nan 0.000 0.479 162 K N 1.058 121.603 120.400 0.241 0.000 2.174 162 K HA 0.619 4.938 4.320 -0.000 0.000 0.275 162 K C 0.372 177.104 176.600 0.219 0.000 1.015 162 K CA -0.200 56.223 56.287 0.226 0.000 0.933 162 K CB 1.607 34.272 32.500 0.275 0.000 1.025 162 K HN 0.850 nan 8.250 nan 0.000 0.463 163 G N 1.689 110.367 108.800 -0.203 0.000 2.583 163 G HA2 0.451 4.411 3.960 -0.000 0.000 0.280 163 G HA3 0.451 4.411 3.960 -0.000 0.000 0.280 163 G C -1.221 173.311 174.900 -0.613 0.000 1.376 163 G CA -0.511 43.949 45.100 -1.066 0.000 1.043 163 G HN 0.261 nan 8.290 nan 0.000 0.538 164 L N -0.939 119.901 121.223 -0.639 0.000 2.334 164 L HA 0.475 4.815 4.340 -0.000 0.000 0.273 164 L C -1.244 175.714 176.870 0.147 0.000 1.013 164 L CA -1.348 53.387 54.840 -0.176 0.000 0.816 164 L CB 1.683 43.739 42.059 -0.006 0.000 1.278 164 L HN 0.535 nan 8.230 nan 0.000 0.431 165 Y N 3.840 124.144 120.300 0.007 0.000 2.686 165 Y HA 0.539 5.089 4.550 -0.000 0.000 0.331 165 Y C -1.073 174.899 175.900 0.121 0.000 0.996 165 Y CA -0.687 57.483 58.100 0.118 0.000 1.293 165 Y CB 0.650 39.103 38.460 -0.012 0.000 1.092 165 Y HN 0.404 nan 8.280 nan 0.000 0.524 166 L N 7.296 128.472 121.223 -0.080 0.000 2.281 166 L HA 0.409 4.749 4.340 -0.000 0.000 0.285 166 L C -0.493 176.284 176.870 -0.156 0.000 1.074 166 L CA -0.474 54.311 54.840 -0.092 0.000 0.817 166 L CB 0.317 42.341 42.059 -0.058 0.000 1.168 166 L HN 0.716 nan 8.230 nan 0.000 0.434 167 H N 1.003 119.968 119.070 -0.175 0.000 2.865 167 H HA 0.980 5.536 4.556 -0.000 0.000 0.372 167 H C -0.177 175.092 175.328 -0.098 0.000 1.173 167 H CA -0.770 55.191 56.048 -0.146 0.000 1.147 167 H CB 2.281 32.024 29.762 -0.031 0.000 1.805 167 H HN 0.694 nan 8.280 nan 0.000 0.553 168 G N -0.313 108.439 108.800 -0.080 0.000 2.337 168 G HA2 0.259 4.219 3.960 -0.000 0.000 0.298 168 G HA3 0.259 4.219 3.960 -0.000 0.000 0.298 168 G C -1.121 173.682 174.900 -0.162 0.000 1.335 168 G CA -0.506 44.506 45.100 -0.146 0.000 0.875 168 G HN 0.704 nan 8.290 nan 0.000 0.579 169 S N -1.201 114.368 115.700 -0.218 0.000 2.606 169 S HA 0.554 5.023 4.470 -0.000 0.000 0.257 169 S C 0.605 175.034 174.600 -0.284 0.000 1.327 169 S CA -0.136 57.866 58.200 -0.331 0.000 0.984 169 S CB -0.222 62.674 63.200 -0.507 0.000 0.941 169 S HN 1.297 nan 8.310 nan 0.000 0.576 170 F N 0.515 120.417 119.950 -0.080 0.000 2.529 170 F HA 0.515 5.042 4.527 0.001 0.000 0.365 170 F C 1.375 177.145 175.800 -0.049 0.000 1.102 170 F CA -0.483 57.481 58.000 -0.060 0.000 1.271 170 F CB -0.756 38.215 39.000 -0.048 0.000 1.120 170 F HN 0.708 nan 8.300 nan 0.000 0.579 171 G N 1.930 110.823 108.800 0.156 0.000 2.143 171 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.248 171 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.248 171 G C 0.489 175.382 174.900 -0.011 0.000 0.991 171 G CA 0.402 45.553 45.100 0.086 0.000 0.689 171 G HN 1.664 nan 8.290 nan 0.000 0.522 172 V N -2.810 117.071 119.914 -0.055 0.000 3.306 172 V HA 0.556 4.676 4.120 -0.000 0.000 0.264 172 V C 1.863 177.919 176.094 -0.064 0.000 1.149 172 V CA 1.371 63.623 62.300 -0.080 0.000 1.143 172 V CB -0.100 31.656 31.823 -0.111 0.000 0.767 172 V HN 2.223 nan 8.190 nan 0.000 0.476 173 G N 0.361 109.142 108.800 -0.032 0.000 2.151 173 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.156 173 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.156 173 G C 0.498 175.430 174.900 0.053 0.000 1.017 173 G CA 0.259 45.356 45.100 -0.005 0.000 0.686 173 G HN 0.478 nan 8.290 nan 0.000 0.503 174 K N -0.304 120.111 120.400 0.025 0.000 2.001 174 K HA -0.031 4.289 4.320 -0.000 0.000 0.208 174 K C 2.549 179.177 176.600 0.046 0.000 1.048 174 K CA 1.823 58.121 56.287 0.019 0.000 0.932 174 K CB -0.354 32.138 32.500 -0.013 0.000 0.715 174 K HN 0.262 nan 8.250 nan 0.000 0.437 175 T N 0.797 115.384 114.554 0.055 0.000 2.720 175 T HA -0.208 4.142 4.350 -0.000 0.000 0.268 175 T C 1.643 176.375 174.700 0.054 0.000 1.037 175 T CA 1.373 63.501 62.100 0.047 0.000 1.144 175 T CB -0.445 68.451 68.868 0.046 0.000 0.864 175 T HN 0.264 nan 8.240 nan 0.000 0.444 176 Y N 1.637 121.919 120.300 -0.030 0.000 2.256 176 Y HA -0.079 4.470 4.550 -0.001 0.000 0.288 176 Y C 1.938 177.814 175.900 -0.040 0.000 1.155 176 Y CA 0.926 59.007 58.100 -0.033 0.000 1.203 176 Y CB -0.505 37.939 38.460 -0.027 0.000 0.980 176 Y HN 0.150 nan 8.280 nan 0.000 0.530 177 L N -0.759 120.555 121.223 0.150 0.000 2.046 177 L HA -0.254 4.086 4.340 -0.000 0.000 0.208 177 L C 2.403 179.226 176.870 -0.078 0.000 1.077 177 L CA 1.161 56.039 54.840 0.064 0.000 0.747 177 L CB -0.564 41.535 42.059 0.067 0.000 0.896 177 L HN 0.291 nan 8.230 nan 0.000 0.432 178 L N -0.642 120.524 121.223 -0.096 0.000 2.005 178 L HA -0.183 4.157 4.340 -0.000 0.000 0.207 178 L C 2.920 179.658 176.870 -0.220 0.000 1.072 178 L CA 1.211 55.943 54.840 -0.180 0.000 0.744 178 L CB -0.833 41.153 42.059 -0.121 0.000 0.895 178 L HN 0.235 nan 8.230 nan 0.000 0.433 179 A N 0.253 122.950 122.820 -0.205 0.000 1.908 179 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 179 A C 2.546 179.962 177.584 -0.281 0.000 1.181 179 A CA 2.004 53.899 52.037 -0.237 0.000 0.627 179 A CB -0.793 18.047 19.000 -0.266 0.000 0.818 179 A HN 0.433 nan 8.150 nan 0.000 0.445 180 A N -0.001 122.607 122.820 -0.353 0.000 1.883 180 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 180 A C 1.989 179.468 177.584 -0.175 0.000 1.186 180 A CA 1.842 53.706 52.037 -0.289 0.000 0.624 180 A CB -0.559 18.302 19.000 -0.231 0.000 0.822 180 A HN 0.420 nan 8.150 nan 0.000 0.444 181 I N 0.037 120.496 120.570 -0.185 0.000 2.286 181 I HA -0.224 3.946 4.170 -0.000 0.000 0.248 181 I C 2.905 178.907 176.117 -0.193 0.000 1.115 181 I CA 1.285 62.471 61.300 -0.190 0.000 1.392 181 I CB -1.714 36.075 38.000 -0.351 0.000 1.065 181 I HN 0.365 nan 8.210 nan 0.000 0.418 182 A N 0.793 123.480 122.820 -0.222 0.000 1.933 182 A HA -0.197 4.123 4.320 -0.000 0.000 0.218 182 A C 2.152 179.663 177.584 -0.122 0.000 1.175 182 A CA 1.611 53.541 52.037 -0.179 0.000 0.628 182 A CB -0.707 18.190 19.000 -0.172 0.000 0.814 182 A HN 0.451 nan 8.150 nan 0.000 0.444 183 N N -0.716 117.911 118.700 -0.122 0.000 2.244 183 N HA -0.142 4.598 4.740 -0.000 0.000 0.183 183 N C 1.727 177.202 175.510 -0.059 0.000 1.016 183 N CA 1.410 54.406 53.050 -0.089 0.000 0.866 183 N CB -0.082 38.342 38.487 -0.104 0.000 0.980 183 N HN 0.505 nan 8.380 nan 0.000 0.430 184 E N 1.280 121.448 120.200 -0.055 0.000 2.072 184 E HA 0.025 4.375 4.350 -0.000 0.000 0.191 184 E C 2.130 178.724 176.600 -0.010 0.000 0.985 184 E CA 0.590 56.979 56.400 -0.018 0.000 0.801 184 E CB -0.246 29.456 29.700 0.004 0.000 0.750 184 E HN 0.269 nan 8.360 nan 0.000 0.452 185 L N -0.327 120.880 121.223 -0.027 0.000 2.083 185 L HA -0.114 4.226 4.340 -0.000 0.000 0.209 185 L C 2.296 179.148 176.870 -0.030 0.000 1.083 185 L CA 1.108 55.928 54.840 -0.033 0.000 0.752 185 L CB -0.473 41.538 42.059 -0.081 0.000 0.899 185 L HN 0.150 nan 8.230 nan 0.000 0.433 186 A N -0.438 122.360 122.820 -0.037 0.000 2.121 186 A HA -0.206 4.114 4.320 -0.000 0.000 0.218 186 A C 2.281 179.859 177.584 -0.010 0.000 1.154 186 A CA 1.308 53.330 52.037 -0.024 0.000 0.679 186 A CB -0.350 18.631 19.000 -0.032 0.000 0.795 186 A HN 0.306 nan 8.150 nan 0.000 0.458 187 K N -0.772 119.623 120.400 -0.008 0.000 2.418 187 K HA 0.103 4.423 4.320 -0.000 0.000 0.195 187 K C 1.614 178.222 176.600 0.012 0.000 1.035 187 K CA 0.292 56.580 56.287 0.001 0.000 1.003 187 K CB -0.007 32.493 32.500 -0.000 0.000 0.793 187 K HN 0.333 nan 8.250 nan 0.000 0.494 188 R N 0.204 120.715 120.500 0.018 0.000 2.432 188 R HA 0.143 4.483 4.340 -0.000 0.000 0.260 188 R C -0.269 176.056 176.300 0.043 0.000 0.935 188 R CA -0.019 56.103 56.100 0.037 0.000 1.080 188 R CB 0.372 30.706 30.300 0.057 0.000 1.155 188 R HN 0.209 nan 8.270 nan 0.000 0.531 189 N N 0.752 119.469 118.700 0.027 0.000 2.747 189 N HA -0.135 4.605 4.740 -0.000 0.000 0.249 189 N C -0.682 174.854 175.510 0.043 0.000 1.107 189 N CA 1.225 54.293 53.050 0.030 0.000 0.707 189 N CB -1.029 37.478 38.487 0.033 0.000 1.054 189 N HN 0.150 nan 8.380 nan 0.000 0.555 190 V N -2.144 117.788 119.914 0.029 0.000 2.555 190 V HA 0.724 4.844 4.120 -0.000 0.000 0.302 190 V C 0.622 176.707 176.094 -0.014 0.000 1.038 190 V CA -0.644 61.670 62.300 0.024 0.000 0.887 190 V CB 2.200 34.008 31.823 -0.026 0.000 0.991 190 V HN 0.104 nan 8.190 nan 0.000 0.434 191 S N 3.746 119.452 115.700 0.009 0.000 2.586 191 S HA 0.776 5.246 4.470 -0.000 0.000 0.274 191 S C 0.256 174.841 174.600 -0.025 0.000 1.281 191 S CA -0.121 58.084 58.200 0.009 0.000 1.035 191 S CB 1.224 64.458 63.200 0.057 0.000 0.962 191 S HN 1.441 nan 8.310 nan 0.000 0.512 192 S N 1.408 117.087 115.700 -0.035 0.000 2.651 192 S HA 0.820 5.290 4.470 -0.000 0.000 0.279 192 S C -1.402 173.166 174.600 -0.055 0.000 1.148 192 S CA -0.926 57.233 58.200 -0.068 0.000 0.837 192 S CB 1.328 64.463 63.200 -0.109 0.000 1.138 192 S HN 0.557 nan 8.310 nan 0.000 0.478 193 L N 0.799 121.972 121.223 -0.083 0.000 2.438 193 L HA 0.717 5.057 4.340 -0.000 0.000 0.270 193 L C -1.891 174.940 176.870 -0.065 0.000 0.972 193 L CA -0.635 54.167 54.840 -0.064 0.000 0.831 193 L CB 1.419 43.405 42.059 -0.122 0.000 1.273 193 L HN 0.845 nan 8.230 nan 0.000 0.405 194 I N 5.614 126.159 120.570 -0.042 0.000 2.362 194 I HA 0.547 4.717 4.170 -0.000 0.000 0.289 194 I C -0.775 175.350 176.117 0.014 0.000 0.994 194 I CA -0.959 60.324 61.300 -0.029 0.000 1.158 194 I CB 1.796 39.773 38.000 -0.039 0.000 1.315 194 I HN 0.260 nan 8.210 nan 0.000 0.451 195 V N 6.246 126.184 119.914 0.040 0.000 2.409 195 V HA 0.201 4.321 4.120 -0.000 0.000 0.291 195 V C -0.559 175.636 176.094 0.170 0.000 1.020 195 V CA -0.781 61.582 62.300 0.104 0.000 0.848 195 V CB 1.513 33.379 31.823 0.071 0.000 0.990 195 V HN 0.572 nan 8.190 nan 0.000 0.430 196 Y N 4.279 124.652 120.300 0.122 0.000 2.584 196 Y HA 0.193 4.743 4.550 -0.001 0.000 0.351 196 Y C 1.184 177.091 175.900 0.012 0.000 1.030 196 Y CA -0.186 57.960 58.100 0.076 0.000 1.332 196 Y CB 1.160 39.687 38.460 0.112 0.000 1.148 196 Y HN 0.531 nan 8.280 nan 0.000 0.528 197 V N 8.050 127.772 119.914 -0.319 0.000 2.358 197 V HA -0.180 3.940 4.120 -0.000 0.000 0.246 197 V C -0.903 174.727 176.094 -0.773 0.000 1.047 197 V CA 1.525 63.501 62.300 -0.540 0.000 1.035 197 V CB -1.380 30.197 31.823 -0.411 0.000 0.658 197 V HN 0.667 nan 8.190 nan 0.000 0.452 198 P HA -0.145 nan 4.420 nan 0.000 0.217 198 P C 1.610 178.620 177.300 -0.483 0.000 1.148 198 P CA 1.198 63.982 63.100 -0.525 0.000 0.828 198 P CB 0.030 31.385 31.700 -0.575 0.000 0.783 199 E N -0.963 118.833 120.200 -0.673 0.000 2.285 199 E HA -0.054 4.296 4.350 -0.000 0.000 0.194 199 E C 1.736 177.746 176.600 -0.982 0.000 0.997 199 E CA 0.326 56.371 56.400 -0.592 0.000 0.845 199 E CB -0.667 28.817 29.700 -0.361 0.000 0.782 199 E HN 0.195 nan 8.360 nan 0.000 0.491 200 L N -0.062 120.656 121.223 -0.842 0.000 2.072 200 L HA -0.089 4.251 4.340 -0.000 0.000 0.205 200 L C 1.747 178.396 176.870 -0.369 0.000 1.079 200 L CA 1.510 55.967 54.840 -0.638 0.000 0.752 200 L CB -0.674 41.133 42.059 -0.422 0.000 0.906 200 L HN -0.013 nan 8.230 nan 0.000 0.436 201 F N 0.702 120.517 119.950 -0.226 0.000 2.365 201 F HA -0.041 4.486 4.527 -0.001 0.000 0.300 201 F C 2.783 178.519 175.800 -0.107 0.000 1.090 201 F CA 0.717 58.615 58.000 -0.170 0.000 1.408 201 F CB -0.658 38.233 39.000 -0.181 0.000 1.060 201 F HN 0.117 nan 8.300 nan 0.000 0.534 202 R N 0.058 120.565 120.500 0.012 0.000 2.057 202 R HA -0.094 4.246 4.340 -0.000 0.000 0.224 202 R C 2.092 178.418 176.300 0.043 0.000 1.136 202 R CA 1.102 57.229 56.100 0.044 0.000 0.968 202 R CB -0.511 29.772 30.300 -0.028 0.000 0.863 202 R HN 0.247 nan 8.270 nan 0.000 0.433 203 E N 1.249 121.387 120.200 -0.104 0.000 2.267 203 E HA -0.199 4.151 4.350 -0.000 0.000 0.197 203 E C 1.814 178.454 176.600 0.066 0.000 0.998 203 E CA 0.734 57.127 56.400 -0.011 0.000 0.830 203 E CB -0.060 29.617 29.700 -0.038 0.000 0.751 203 E HN 0.239 nan 8.360 nan 0.000 0.491 204 L N 0.127 121.382 121.223 0.054 0.000 2.291 204 L HA -0.080 4.260 4.340 -0.000 0.000 0.214 204 L C 2.162 179.065 176.870 0.054 0.000 1.120 204 L CA 0.913 55.793 54.840 0.068 0.000 0.799 204 L CB 0.027 42.135 42.059 0.081 0.000 0.925 204 L HN -0.014 nan 8.230 nan 0.000 0.446 205 K N -1.011 119.441 120.400 0.088 0.000 2.284 205 K HA -0.041 4.279 4.320 -0.000 0.000 0.198 205 K C 1.441 177.929 176.600 -0.187 0.000 1.048 205 K CA 1.249 57.533 56.287 -0.006 0.000 0.987 205 K CB 0.027 32.568 32.500 0.067 0.000 0.800 205 K HN 0.399 nan 8.250 nan 0.000 0.486 206 H N -0.757 118.333 119.070 0.033 0.000 2.648 206 H HA 0.324 4.881 4.556 0.000 0.000 0.265 206 H C 0.463 175.811 175.328 0.034 0.000 0.961 206 H CA 0.047 56.114 56.048 0.032 0.000 1.185 206 H CB 0.410 30.190 29.762 0.029 0.000 1.449 206 H HN -0.058 nan 8.280 nan 0.000 0.523 212 T N -0.961 113.609 114.554 0.026 0.000 2.870 212 T HA 0.480 4.830 4.350 -0.000 0.000 0.300 212 T C 0.680 175.405 174.700 0.041 0.000 0.989 212 T CA 0.279 62.396 62.100 0.028 0.000 1.139 212 T CB 0.415 69.292 68.868 0.016 0.000 0.920 212 T HN 0.720 nan 8.240 nan 0.000 0.537 213 M N 2.704 122.332 119.600 0.046 0.000 2.060 213 M HA 0.263 4.743 4.480 -0.000 0.000 0.273 213 M C 1.646 177.979 176.300 0.055 0.000 1.139 213 M CA 0.306 55.644 55.300 0.063 0.000 1.091 213 M CB -0.119 32.532 32.600 0.085 0.000 1.860 213 M HN 0.619 nan 8.290 nan 0.000 0.638 214 N N 0.823 119.547 118.700 0.040 0.000 2.149 214 N HA -0.201 4.539 4.740 -0.000 0.000 0.188 214 N C 1.222 176.749 175.510 0.028 0.000 1.019 214 N CA 2.312 55.381 53.050 0.031 0.000 0.857 214 N CB -0.140 38.359 38.487 0.020 0.000 0.997 214 N HN 0.615 nan 8.380 nan 0.000 0.426 215 E N -0.261 119.954 120.200 0.024 0.000 2.204 215 E HA -0.229 4.121 4.350 -0.000 0.000 0.195 215 E C 1.790 178.414 176.600 0.041 0.000 0.990 215 E CA 1.292 57.704 56.400 0.020 0.000 0.821 215 E CB -0.046 29.657 29.700 0.004 0.000 0.750 215 E HN 0.711 nan 8.360 nan 0.000 0.477 216 K N 0.163 120.595 120.400 0.053 0.000 2.137 216 K HA -0.046 4.274 4.320 -0.000 0.000 0.202 216 K C 1.826 178.491 176.600 0.108 0.000 1.052 216 K CA 0.433 56.776 56.287 0.095 0.000 0.961 216 K CB -0.004 32.541 32.500 0.075 0.000 0.741 216 K HN -0.065 nan 8.250 nan 0.000 0.452 217 L N 2.558 123.822 121.223 0.069 0.000 2.079 217 L HA -0.171 4.169 4.340 -0.000 0.000 0.210 217 L C 2.024 178.891 176.870 -0.005 0.000 1.081 217 L CA 1.926 56.792 54.840 0.043 0.000 0.752 217 L CB -1.395 40.686 42.059 0.036 0.000 0.896 217 L HN 0.408 nan 8.230 nan 0.000 0.433 218 D N -1.307 119.093 120.400 -0.001 0.000 2.104 218 D HA -0.296 4.344 4.640 -0.000 0.000 0.194 218 D C 2.313 178.606 176.300 -0.011 0.000 0.994 218 D CA 1.277 55.250 54.000 -0.045 0.000 0.830 218 D CB -0.138 40.657 40.800 -0.009 0.000 0.959 218 D HN 0.399 nan 8.370 nan 0.000 0.452 219 Y N 0.294 120.555 120.300 -0.065 0.000 2.224 219 Y HA -0.134 4.415 4.550 -0.000 0.000 0.289 219 Y C 2.034 177.906 175.900 -0.047 0.000 1.146 219 Y CA 1.207 59.278 58.100 -0.048 0.000 1.182 219 Y CB -0.015 38.424 38.460 -0.036 0.000 0.983 219 Y HN 0.022 nan 8.280 nan 0.000 0.524 220 I N 1.098 121.598 120.570 -0.117 0.000 2.179 220 I HA -0.343 3.827 4.170 -0.000 0.000 0.242 220 I C 2.424 178.432 176.117 -0.181 0.000 1.088 220 I CA 2.033 63.223 61.300 -0.182 0.000 1.357 220 I CB -0.459 37.513 38.000 -0.047 0.000 1.051 220 I HN 0.232 nan 8.210 nan 0.000 0.409 221 K N 1.420 121.713 120.400 -0.179 0.000 2.209 221 K HA -0.152 4.168 4.320 -0.000 0.000 0.204 221 K C 1.771 178.230 176.600 -0.235 0.000 1.048 221 K CA 1.418 57.559 56.287 -0.244 0.000 0.940 221 K CB -0.195 32.015 32.500 -0.484 0.000 0.729 221 K HN 0.262 nan 8.250 nan 0.000 0.451 222 K N 1.287 121.553 120.400 -0.223 0.000 2.352 222 K HA 0.090 4.410 4.320 -0.000 0.000 0.194 222 K C 0.273 176.845 176.600 -0.047 0.000 1.038 222 K CA 0.233 56.480 56.287 -0.066 0.000 1.023 222 K CB 0.572 33.052 32.500 -0.034 0.000 0.840 222 K HN 0.107 nan 8.250 nan 0.000 0.519 223 V N 0.535 120.307 119.914 -0.236 0.000 2.928 223 V HA -0.045 4.075 4.120 -0.000 0.000 0.307 223 V C -1.658 174.411 176.094 -0.041 0.000 1.105 223 V CA -1.132 61.020 62.300 -0.247 0.000 1.223 223 V CB 0.191 31.740 31.823 -0.456 0.000 0.930 223 V HN -0.037 nan 8.190 nan 0.000 0.499 224 P HA -0.086 nan 4.420 nan 0.000 0.214 224 P C 0.217 177.589 177.300 0.119 0.000 1.169 224 P CA 1.221 64.390 63.100 0.116 0.000 0.908 224 P CB 0.048 31.816 31.700 0.112 0.000 0.791 225 V N -0.412 119.525 119.914 0.038 0.000 2.540 225 V HA 0.395 4.515 4.120 -0.000 0.000 0.302 225 V C -0.425 175.673 176.094 0.006 0.000 1.035 225 V CA -0.803 61.539 62.300 0.071 0.000 0.873 225 V CB 1.927 33.766 31.823 0.027 0.000 0.992 225 V HN -0.141 nan 8.190 nan 0.000 0.428 226 L N 5.754 127.000 121.223 0.038 0.000 2.346 226 L HA 0.740 5.080 4.340 -0.000 0.000 0.276 226 L C -0.557 176.302 176.870 -0.019 0.000 1.006 226 L CA -0.220 54.599 54.840 -0.035 0.000 0.817 226 L CB 1.758 43.776 42.059 -0.068 0.000 1.272 226 L HN 0.670 nan 8.230 nan 0.000 0.421 227 M N 7.043 126.605 119.600 -0.064 0.000 2.053 227 M HA 0.401 4.881 4.480 -0.000 0.000 0.297 227 M C -1.323 174.942 176.300 -0.059 0.000 0.921 227 M CA -0.389 54.875 55.300 -0.060 0.000 0.918 227 M CB 1.474 34.014 32.600 -0.101 0.000 1.499 227 M HN 0.405 nan 8.290 nan 0.000 0.422 228 L N 2.657 123.819 121.223 -0.102 0.000 2.268 228 L HA 0.339 4.679 4.340 -0.000 0.000 0.289 228 L C -0.207 176.707 176.870 0.072 0.000 1.064 228 L CA -0.388 54.445 54.840 -0.012 0.000 0.824 228 L CB 0.278 42.345 42.059 0.012 0.000 1.202 228 L HN 0.588 nan 8.230 nan 0.000 0.433 229 D N 2.520 122.970 120.400 0.085 0.000 2.210 229 D HA 0.137 4.777 4.640 -0.000 0.000 0.249 229 D C 0.140 176.527 176.300 0.145 0.000 1.078 229 D CA -0.021 54.057 54.000 0.130 0.000 0.875 229 D CB 0.885 41.783 40.800 0.164 0.000 1.175 229 D HN 0.517 nan 8.370 nan 0.000 0.440 230 D N 2.510 122.996 120.400 0.143 0.000 2.760 230 D HA -0.160 4.480 4.640 -0.000 0.000 0.244 230 D C -0.976 175.373 176.300 0.081 0.000 1.123 230 D CA 0.088 54.169 54.000 0.134 0.000 0.719 230 D CB -0.661 40.294 40.800 0.259 0.000 1.045 230 D HN 0.289 nan 8.370 nan 0.000 0.426 231 L N 0.744 122.039 121.223 0.120 0.000 2.453 231 L HA 0.475 4.815 4.340 -0.000 0.000 0.272 231 L C 1.655 178.593 176.870 0.114 0.000 1.182 231 L CA 1.846 56.768 54.840 0.137 0.000 0.858 231 L CB 0.360 42.576 42.059 0.262 0.000 1.120 231 L HN 0.724 nan 8.230 nan 0.000 0.474 232 G N 3.594 112.421 108.800 0.045 0.000 2.742 232 G HA2 0.146 4.106 3.960 -0.000 0.000 0.257 232 G HA3 0.146 4.106 3.960 -0.000 0.000 0.257 232 G C -0.202 174.604 174.900 -0.158 0.000 1.143 232 G CA -0.087 44.893 45.100 -0.201 0.000 1.064 232 G HN 1.241 nan 8.290 nan 0.000 0.529 233 A N 1.483 124.320 122.820 0.028 0.000 2.522 233 A HA 0.893 5.213 4.320 -0.000 0.000 0.290 233 A C 0.191 177.896 177.584 0.202 0.000 1.047 233 A CA 1.030 53.162 52.037 0.158 0.000 0.935 233 A CB 0.502 19.601 19.000 0.165 0.000 1.451 233 A HN 2.598 nan 8.150 nan 0.000 0.398 239 W N 0.017 121.274 121.300 -0.070 0.000 3.536 239 W HA 0.317 4.977 4.660 -0.001 0.000 0.301 239 W C 0.705 177.186 176.519 -0.064 0.000 1.092 239 W CA -0.129 57.170 57.345 -0.076 0.000 1.070 239 W CB 0.185 29.582 29.460 -0.105 0.000 1.335 239 W HN 1.196 nan 8.180 nan 0.000 0.565 240 V N 2.384 122.321 119.914 0.037 0.000 2.867 240 V HA -0.219 3.900 4.120 -0.000 0.000 0.260 240 V C 2.044 177.951 176.094 -0.311 0.000 1.099 240 V CA 2.299 64.507 62.300 -0.152 0.000 1.122 240 V CB -0.714 31.009 31.823 -0.167 0.000 0.708 240 V HN 0.557 nan 8.190 nan 0.000 0.490 241 R N 0.750 120.894 120.500 -0.593 0.000 2.341 241 R HA -0.038 4.302 4.340 -0.000 0.000 0.213 241 R C 1.376 177.589 176.300 -0.144 0.000 1.082 241 R CA 1.710 57.492 56.100 -0.531 0.000 1.017 241 R CB -1.412 28.386 30.300 -0.837 0.000 0.860 241 R HN 0.530 nan 8.270 nan 0.000 0.473 242 D N 0.485 120.844 120.400 -0.069 0.000 2.317 242 D HA -0.064 4.575 4.640 -0.000 0.000 0.211 242 D C 0.382 176.679 176.300 -0.005 0.000 0.966 242 D CA 0.881 54.882 54.000 0.002 0.000 0.876 242 D CB 0.179 40.990 40.800 0.019 0.000 0.927 242 D HN 0.368 nan 8.370 nan 0.000 0.519 243 D N -0.200 120.181 120.400 -0.032 0.000 2.323 243 D HA -0.021 4.618 4.640 -0.000 0.000 0.218 243 D C 2.285 178.583 176.300 -0.003 0.000 0.973 243 D CA 0.316 54.305 54.000 -0.018 0.000 0.890 243 D CB 0.371 41.155 40.800 -0.026 0.000 1.011 243 D HN 0.067 nan 8.370 nan 0.000 0.499 244 V N 0.793 120.703 119.914 -0.008 0.000 2.326 244 V HA -0.070 4.049 4.120 -0.000 0.000 0.237 244 V C 2.183 178.368 176.094 0.152 0.000 1.044 244 V CA 0.864 63.199 62.300 0.057 0.000 1.035 244 V CB -0.751 31.110 31.823 0.062 0.000 0.675 244 V HN 0.022 nan 8.190 nan 0.000 0.470 245 F N 1.802 121.764 119.950 0.021 0.000 2.134 245 F HA -0.073 4.455 4.527 0.000 0.000 0.299 245 F C 2.249 178.107 175.800 0.095 0.000 1.097 245 F CA 1.690 59.756 58.000 0.110 0.000 1.264 245 F CB -0.509 38.560 39.000 0.114 0.000 1.001 245 F HN 0.183 nan 8.300 nan 0.000 0.479 246 G N 0.283 109.104 108.800 0.035 0.000 2.433 246 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.216 246 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.216 246 G C -0.790 174.068 174.900 -0.070 0.000 1.186 246 G CA 0.905 45.972 45.100 -0.054 0.000 0.779 246 G HN 0.269 nan 8.290 nan 0.000 0.543 247 P HA -0.105 nan 4.420 nan 0.000 0.215 247 P C 1.940 179.249 177.300 0.016 0.000 1.157 247 P CA 0.863 63.965 63.100 0.003 0.000 0.874 247 P CB -0.068 31.639 31.700 0.011 0.000 0.790 248 I N -1.752 118.802 120.570 -0.027 0.000 2.091 248 I HA -0.280 3.889 4.170 -0.000 0.000 0.239 248 I C 2.133 178.237 176.117 -0.021 0.000 1.061 248 I CA 1.431 62.711 61.300 -0.033 0.000 1.317 248 I CB -0.853 37.111 38.000 -0.060 0.000 1.031 248 I HN -0.098 nan 8.210 nan 0.000 0.401 249 L N 0.539 121.671 121.223 -0.151 0.000 2.013 249 L HA -0.292 4.048 4.340 -0.000 0.000 0.212 249 L C 2.691 179.569 176.870 0.013 0.000 1.073 249 L CA 2.190 56.974 54.840 -0.094 0.000 0.753 249 L CB -1.071 40.870 42.059 -0.198 0.000 0.890 249 L HN 0.429 nan 8.230 nan 0.000 0.432 250 Q N -2.018 117.785 119.800 0.005 0.000 2.167 250 Q HA -0.280 4.060 4.340 -0.000 0.000 0.202 250 Q C 2.298 178.360 176.000 0.105 0.000 0.970 250 Q CA 1.700 57.519 55.803 0.028 0.000 0.855 250 Q CB -0.594 28.144 28.738 -0.001 0.000 0.911 250 Q HN 0.553 nan 8.270 nan 0.000 0.438 251 Y N 1.103 121.410 120.300 0.013 0.000 2.263 251 Y HA -0.009 4.541 4.550 0.000 0.000 0.292 251 Y C 1.905 177.874 175.900 0.115 0.000 1.130 251 Y CA 1.519 59.652 58.100 0.056 0.000 1.179 251 Y CB 0.123 38.593 38.460 0.017 0.000 0.998 251 Y HN 0.032 nan 8.280 nan 0.000 0.532 252 R N -0.659 120.027 120.500 0.310 0.000 2.148 252 R HA -0.094 4.245 4.340 -0.000 0.000 0.223 252 R C 2.153 178.550 176.300 0.162 0.000 1.088 252 R CA 1.507 57.750 56.100 0.238 0.000 0.985 252 R CB -0.230 30.180 30.300 0.183 0.000 0.880 252 R HN 0.430 nan 8.270 nan 0.000 0.451 253 M N -0.339 119.343 119.600 0.138 0.000 2.062 253 M HA -0.131 4.349 4.480 -0.000 0.000 0.259 253 M C 2.051 178.405 176.300 0.089 0.000 1.076 253 M CA 1.666 57.039 55.300 0.122 0.000 1.122 253 M CB -0.500 32.085 32.600 -0.025 0.000 1.312 253 M HN 0.043 nan 8.290 nan 0.000 0.412 254 F N 1.624 121.525 119.950 -0.082 0.000 2.115 254 F HA -0.248 4.279 4.527 -0.000 0.000 0.300 254 F C 2.139 177.855 175.800 -0.140 0.000 1.092 254 F CA 1.647 59.570 58.000 -0.127 0.000 1.245 254 F CB 0.002 38.883 39.000 -0.197 0.000 0.995 254 F HN 0.128 nan 8.300 nan 0.000 0.481 255 E N 0.236 120.408 120.200 -0.047 0.000 2.465 255 E HA -0.018 4.332 4.350 -0.000 0.000 0.191 255 E C -0.086 176.507 176.600 -0.012 0.000 1.053 255 E CA 0.182 56.532 56.400 -0.084 0.000 0.869 255 E CB -0.405 29.234 29.700 -0.101 0.000 0.977 255 E HN 0.400 nan 8.360 nan 0.000 0.483 256 N N 0.559 119.270 118.700 0.019 0.000 2.740 256 N HA -0.191 4.549 4.740 -0.000 0.000 0.248 256 N C -0.790 174.799 175.510 0.132 0.000 1.062 256 N CA 0.563 53.655 53.050 0.070 0.000 0.704 256 N CB -1.750 36.749 38.487 0.020 0.000 0.968 256 N HN 0.250 nan 8.380 nan 0.000 0.547 257 L N 0.495 121.815 121.223 0.162 0.000 2.259 257 L HA 0.354 4.694 4.340 -0.000 0.000 0.288 257 L C -1.839 175.155 176.870 0.208 0.000 1.051 257 L CA -1.635 53.325 54.840 0.200 0.000 0.824 257 L CB 0.832 43.011 42.059 0.200 0.000 1.206 257 L HN -0.241 nan 8.230 nan 0.000 0.429 258 P HA -0.044 nan 4.420 nan 0.000 0.263 258 P C -0.697 176.687 177.300 0.140 0.000 1.168 258 P CA 0.595 63.861 63.100 0.276 0.000 0.759 258 P CB 0.463 32.515 31.700 0.587 0.000 0.782 259 T N 3.480 118.014 114.554 -0.033 0.000 2.991 259 T HA 0.558 4.908 4.350 -0.000 0.000 0.303 259 T C -0.747 173.776 174.700 -0.296 0.000 1.015 259 T CA -0.211 61.830 62.100 -0.098 0.000 1.007 259 T CB 0.442 69.264 68.868 -0.077 0.000 1.034 259 T HN 0.010 nan 8.240 nan 0.000 0.446 260 F N 1.976 121.760 119.950 -0.277 0.000 2.523 260 F HA 0.869 5.396 4.527 -0.000 0.000 0.329 260 F C -0.437 175.166 175.800 -0.328 0.000 1.061 260 F CA -1.213 56.700 58.000 -0.145 0.000 0.967 260 F CB 1.312 40.233 39.000 -0.131 0.000 1.218 260 F HN 0.452 nan 8.300 nan 0.000 0.480 261 F N -1.002 119.073 119.950 0.208 0.000 2.662 261 F HA 0.659 5.185 4.527 -0.000 0.000 0.312 261 F C -0.445 175.306 175.800 -0.082 0.000 1.113 261 F CA -1.152 56.908 58.000 0.100 0.000 0.951 261 F CB 2.220 41.328 39.000 0.180 0.000 1.344 261 F HN 0.366 nan 8.300 nan 0.000 0.462 262 T N -1.448 113.154 114.554 0.081 0.000 3.011 262 T HA 0.693 5.043 4.350 -0.000 0.000 0.303 262 T C -1.000 173.658 174.700 -0.071 0.000 0.997 262 T CA -0.666 61.397 62.100 -0.061 0.000 1.007 262 T CB 1.540 70.415 68.868 0.013 0.000 1.017 262 T HN 0.811 nan 8.240 nan 0.000 0.443 263 S N 1.695 117.292 115.700 -0.172 0.000 2.627 263 S HA 0.536 5.006 4.470 -0.000 0.000 0.283 263 S C 0.166 174.741 174.600 -0.040 0.000 1.127 263 S CA -0.726 57.449 58.200 -0.042 0.000 0.863 263 S CB 1.880 65.088 63.200 0.014 0.000 1.121 263 S HN 0.643 nan 8.310 nan 0.000 0.479 264 N N 0.047 118.692 118.700 -0.090 0.000 2.424 264 N HA 0.333 5.073 4.740 -0.000 0.000 0.178 264 N C -0.816 174.390 175.510 -0.508 0.000 1.060 264 N CA 0.530 53.378 53.050 -0.336 0.000 0.901 264 N CB -0.038 38.129 38.487 -0.533 0.000 0.979 264 N HN 0.487 nan 8.380 nan 0.000 0.451 265 F N 0.221 120.211 119.950 0.066 0.000 2.458 265 F HA 0.291 4.817 4.527 -0.001 0.000 0.330 265 F C 0.550 176.406 175.800 0.092 0.000 1.082 265 F CA -1.522 56.524 58.000 0.077 0.000 0.995 265 F CB 0.985 40.007 39.000 0.036 0.000 1.170 265 F HN -0.058 nan 8.300 nan 0.000 0.478 266 D N 0.575 121.069 120.400 0.157 0.000 2.466 266 D HA 0.245 4.885 4.640 -0.000 0.000 0.262 266 D C 1.106 177.340 176.300 -0.110 0.000 1.177 266 D CA -0.515 53.333 54.000 -0.255 0.000 1.035 266 D CB 0.537 41.112 40.800 -0.374 0.000 1.105 266 D HN 0.453 nan 8.370 nan 0.000 0.551 267 M N -0.411 118.999 119.600 -0.318 0.000 2.089 267 M HA -0.250 4.230 4.480 -0.000 0.000 0.257 267 M C 2.007 178.236 176.300 -0.117 0.000 1.071 267 M CA 2.044 57.169 55.300 -0.292 0.000 1.096 267 M CB -0.614 31.794 32.600 -0.320 0.000 1.330 267 M HN 0.518 nan 8.290 nan 0.000 0.403 268 Q N -1.044 118.718 119.800 -0.065 0.000 2.002 268 Q HA -0.269 4.071 4.340 -0.000 0.000 0.204 268 Q C 2.163 178.197 176.000 0.057 0.000 0.988 268 Q CA 2.098 57.897 55.803 -0.006 0.000 0.843 268 Q CB -0.341 28.409 28.738 0.020 0.000 0.908 268 Q HN 0.598 nan 8.270 nan 0.000 0.420 269 Q N 0.252 120.119 119.800 0.112 0.000 2.079 269 Q HA -0.143 4.197 4.340 -0.000 0.000 0.200 269 Q C 2.049 178.108 176.000 0.097 0.000 0.974 269 Q CA 0.943 56.845 55.803 0.166 0.000 0.840 269 Q CB -0.202 28.722 28.738 0.309 0.000 0.898 269 Q HN 0.221 nan 8.270 nan 0.000 0.430 270 L N 0.703 121.990 121.223 0.106 0.000 2.043 270 L HA -0.234 4.106 4.340 -0.000 0.000 0.212 270 L C 2.050 178.981 176.870 0.101 0.000 1.075 270 L CA 2.209 57.095 54.840 0.076 0.000 0.752 270 L CB -0.975 41.160 42.059 0.126 0.000 0.891 270 L HN 0.202 nan 8.230 nan 0.000 0.432 271 A N -1.423 121.438 122.820 0.068 0.000 1.841 271 A HA -0.319 4.001 4.320 -0.000 0.000 0.216 271 A C 2.292 179.941 177.584 0.109 0.000 1.199 271 A CA 1.910 53.985 52.037 0.064 0.000 0.621 271 A CB -1.331 17.669 19.000 -0.000 0.000 0.835 271 A HN 0.694 nan 8.150 nan 0.000 0.445 272 H N -2.096 116.977 119.070 0.005 0.000 2.466 272 H HA -0.236 4.320 4.556 -0.000 0.000 0.297 272 H C 2.145 177.439 175.328 -0.058 0.000 1.113 272 H CA 1.517 57.539 56.048 -0.044 0.000 1.273 272 H CB 0.029 29.747 29.762 -0.074 0.000 1.371 272 H HN 0.763 nan 8.280 nan 0.000 0.528 273 H N 1.223 120.286 119.070 -0.012 0.000 2.329 273 H HA -0.034 4.522 4.556 -0.001 0.000 0.306 273 H C 0.497 175.795 175.328 -0.050 0.000 1.062 273 H CA 0.736 56.704 56.048 -0.133 0.000 1.364 273 H CB -0.192 29.343 29.762 -0.377 0.000 1.409 273 H HN 0.286 nan 8.280 nan 0.000 0.519 274 L N 2.783 123.992 121.223 -0.023 0.000 2.456 274 L HA 0.212 4.552 4.340 -0.000 0.000 0.277 274 L C 0.024 176.855 176.870 -0.066 0.000 1.124 274 L CA 0.097 54.889 54.840 -0.079 0.000 0.880 274 L CB 0.009 42.189 42.059 0.202 0.000 1.192 274 L HN 0.346 nan 8.230 nan 0.000 0.463 275 T N 0.384 114.822 114.554 -0.195 0.000 2.348 275 T HA -0.306 4.044 4.350 -0.000 0.000 0.523 275 T C -0.430 174.219 174.700 -0.085 0.000 0.831 275 T CA 0.338 62.330 62.100 -0.181 0.000 2.766 275 T CB -1.981 66.810 68.868 -0.129 0.000 1.696 275 T HN 0.623 nan 8.240 nan 0.000 0.448 276 Y N 3.437 123.634 120.300 -0.171 0.000 2.319 276 Y HA 0.513 5.063 4.550 -0.000 0.000 0.328 276 Y C 1.040 176.887 175.900 -0.089 0.000 1.133 276 Y CA -0.061 57.978 58.100 -0.102 0.000 1.265 276 Y CB 1.153 39.564 38.460 -0.082 0.000 1.218 276 Y HN 0.956 nan 8.280 nan 0.000 0.508 277 S N 3.872 118.969 115.700 -1.006 0.000 2.505 277 S HA 0.550 5.020 4.470 -0.000 0.000 0.273 277 S C -0.392 173.852 174.600 -0.594 0.000 1.123 277 S CA -0.813 57.019 58.200 -0.613 0.000 1.006 277 S CB 0.953 63.887 63.200 -0.443 0.000 1.243 277 S HN 0.725 nan 8.310 nan 0.000 0.498 285 V N 1.340 121.243 119.914 -0.018 0.000 3.071 285 V HA 0.113 4.233 4.120 -0.000 0.000 0.244 285 V C 1.280 177.376 176.094 0.003 0.000 1.644 285 V CA 0.752 63.049 62.300 -0.005 0.000 1.090 285 V CB 0.747 32.565 31.823 -0.008 0.000 0.981 285 V HN 0.434 nan 8.190 nan 0.000 0.422 286 K N 1.454 121.856 120.400 0.004 0.000 2.147 286 K HA 0.020 4.340 4.320 -0.000 0.000 0.205 286 K C 1.766 178.385 176.600 0.032 0.000 1.049 286 K CA 1.753 58.048 56.287 0.014 0.000 0.936 286 K CB -0.417 32.090 32.500 0.013 0.000 0.722 286 K HN 0.485 nan 8.250 nan 0.000 0.446 287 A N 1.690 124.533 122.820 0.038 0.000 1.969 287 A HA 0.052 4.372 4.320 -0.000 0.000 0.218 287 A C 2.421 180.036 177.584 0.052 0.000 1.169 287 A CA 1.509 53.584 52.037 0.064 0.000 0.635 287 A CB -0.566 18.475 19.000 0.069 0.000 0.810 287 A HN 0.507 nan 8.150 nan 0.000 0.445 288 A N -0.736 122.102 122.820 0.029 0.000 2.014 288 A HA -0.006 4.313 4.320 -0.000 0.000 0.218 288 A C 2.155 179.744 177.584 0.009 0.000 1.163 288 A CA 1.326 53.371 52.037 0.012 0.000 0.652 288 A CB -0.331 18.669 19.000 0.001 0.000 0.808 288 A HN 0.484 nan 8.150 nan 0.000 0.449 289 R N -0.839 119.669 120.500 0.014 0.000 2.115 289 R HA 0.027 4.367 4.340 -0.000 0.000 0.226 289 R C 1.935 178.242 176.300 0.012 0.000 1.100 289 R CA 1.324 57.428 56.100 0.006 0.000 0.980 289 R CB -0.326 29.976 30.300 0.003 0.000 0.875 289 R HN 0.619 nan 8.270 nan 0.000 0.445 290 I N -0.254 120.338 120.570 0.037 0.000 2.439 290 I HA -0.203 3.967 4.170 -0.000 0.000 0.251 290 I C 1.452 177.596 176.117 0.046 0.000 1.139 290 I CA 1.167 62.502 61.300 0.058 0.000 1.438 290 I CB 0.111 38.194 38.000 0.138 0.000 1.085 290 I HN 0.140 nan 8.210 nan 0.000 0.427 291 M N 0.298 119.915 119.600 0.028 0.000 2.267 291 M HA -0.154 4.326 4.480 -0.000 0.000 0.263 291 M C 2.044 178.317 176.300 -0.044 0.000 1.063 291 M CA 1.407 56.692 55.300 -0.024 0.000 1.090 291 M CB -1.252 31.328 32.600 -0.034 0.000 1.392 291 M HN 0.278 nan 8.290 nan 0.000 0.422 292 E N 0.007 120.199 120.200 -0.013 0.000 2.107 292 E HA -0.094 4.256 4.350 -0.000 0.000 0.191 292 E C 2.118 178.738 176.600 0.033 0.000 0.982 292 E CA 0.756 57.159 56.400 0.005 0.000 0.809 292 E CB -0.203 29.500 29.700 0.005 0.000 0.756 292 E HN 0.539 nan 8.360 nan 0.000 0.459 293 R N 0.410 120.915 120.500 0.008 0.000 2.096 293 R HA -0.025 4.315 4.340 -0.000 0.000 0.235 293 R C 2.552 178.913 176.300 0.102 0.000 1.127 293 R CA 0.881 56.994 56.100 0.022 0.000 0.968 293 R CB -0.565 29.728 30.300 -0.012 0.000 0.861 293 R HN 0.209 nan 8.270 nan 0.000 0.440 294 I N 1.549 122.126 120.570 0.012 0.000 2.142 294 I HA -0.288 3.882 4.170 -0.000 0.000 0.240 294 I C 2.795 178.850 176.117 -0.103 0.000 1.078 294 I CA 1.598 62.827 61.300 -0.118 0.000 1.343 294 I CB -0.362 37.408 38.000 -0.383 0.000 1.046 294 I HN 0.186 nan 8.210 nan 0.000 0.405 295 R N 0.171 120.611 120.500 -0.100 0.000 2.280 295 R HA -0.195 4.145 4.340 -0.000 0.000 0.207 295 R C 2.223 178.562 176.300 0.065 0.000 1.043 295 R CA 1.109 57.168 56.100 -0.068 0.000 1.006 295 R CB -0.635 29.609 30.300 -0.093 0.000 0.885 295 R HN 0.396 nan 8.270 nan 0.000 0.467 296 Y N 1.038 121.336 120.300 -0.004 0.000 2.365 296 Y HA 0.115 4.665 4.550 -0.000 0.000 0.293 296 Y C 1.698 177.637 175.900 0.065 0.000 1.119 296 Y CA 0.963 59.082 58.100 0.031 0.000 1.203 296 Y CB 0.181 38.657 38.460 0.028 0.000 1.026 296 Y HN -0.023 nan 8.280 nan 0.000 0.549 297 L N -0.244 121.165 121.223 0.311 0.000 2.209 297 L HA 0.200 4.540 4.340 -0.000 0.000 0.207 297 L C 0.801 177.784 176.870 0.188 0.000 1.094 297 L CA 0.463 55.473 54.840 0.282 0.000 0.790 297 L CB -0.255 42.034 42.059 0.384 0.000 0.932 297 L HN 0.220 nan 8.230 nan 0.000 0.447 298 A N -1.734 121.185 122.820 0.165 0.000 2.498 298 A HA 0.474 4.794 4.320 -0.000 0.000 0.298 298 A C -1.888 175.759 177.584 0.104 0.000 1.075 298 A CA -0.371 51.739 52.037 0.121 0.000 0.714 298 A CB 0.943 20.099 19.000 0.259 0.000 1.299 298 A HN 0.068 nan 8.150 nan 0.000 0.407 299 Y N 3.740 123.993 120.300 -0.077 0.000 2.367 299 Y HA 0.552 5.102 4.550 0.000 0.000 0.342 299 Y C -2.409 173.456 175.900 -0.057 0.000 0.979 299 Y CA -2.764 55.288 58.100 -0.079 0.000 1.161 299 Y CB 1.282 39.687 38.460 -0.093 0.000 1.155 299 Y HN 0.471 nan 8.280 nan 0.000 0.503 300 P HA 0.306 nan 4.420 nan 0.000 0.275 300 P C -0.980 176.082 177.300 -0.397 0.000 1.227 300 P CA 0.227 63.244 63.100 -0.139 0.000 0.781 300 P CB 1.806 33.478 31.700 -0.046 0.000 0.906 301 I N 0.764 121.252 120.570 -0.137 0.000 2.692 301 I HA 0.260 4.430 4.170 -0.000 0.000 0.293 301 I C 0.172 176.076 176.117 -0.355 0.000 1.200 301 I CA -0.843 60.310 61.300 -0.246 0.000 1.036 301 I CB 2.874 40.730 38.000 -0.239 0.000 1.258 301 I HN 0.327 nan 8.210 nan 0.000 0.421 302 E N 5.922 125.878 120.200 -0.405 0.000 2.249 302 E HA 0.489 4.839 4.350 -0.000 0.000 0.280 302 E C -1.397 175.016 176.600 -0.311 0.000 1.016 302 E CA -0.636 55.408 56.400 -0.593 0.000 0.830 302 E CB 1.203 30.680 29.700 -0.372 0.000 1.081 302 E HN 0.375 nan 8.360 nan 0.000 0.395 303 I N 4.140 124.535 120.570 -0.292 0.000 2.328 303 I HA 0.197 4.367 4.170 -0.000 0.000 0.287 303 I C 0.157 176.183 176.117 -0.152 0.000 1.012 303 I CA -0.163 61.033 61.300 -0.172 0.000 1.195 303 I CB 1.660 39.579 38.000 -0.135 0.000 1.350 303 I HN 0.414 nan 8.210 nan 0.000 0.464 304 T N 3.534 118.016 114.554 -0.119 0.000 2.922 304 T HA 0.959 5.309 4.350 -0.000 0.000 0.281 304 T C 0.220 174.864 174.700 -0.093 0.000 1.005 304 T CA -0.352 61.683 62.100 -0.108 0.000 0.982 304 T CB 1.814 70.630 68.868 -0.086 0.000 1.158 304 T HN 0.976 nan 8.240 nan 0.000 0.566 305 G N 0.910 109.655 108.800 -0.091 0.000 2.359 305 G HA2 0.309 4.268 3.960 -0.000 0.000 0.303 305 G HA3 0.309 4.268 3.960 -0.000 0.000 0.303 305 G C -3.019 171.829 174.900 -0.086 0.000 1.293 305 G CA -0.950 44.103 45.100 -0.079 0.000 0.964 305 G HN 0.709 nan 8.290 nan 0.000 0.531 306 P HA 0.240 nan 4.420 nan 0.000 0.275 306 P C -0.568 176.687 177.300 -0.076 0.000 1.266 306 P CA -0.560 62.500 63.100 -0.068 0.000 0.793 306 P CB 0.711 32.380 31.700 -0.051 0.000 1.074 307 N N 0.773 119.439 118.700 -0.057 0.000 2.521 307 N HA 0.078 4.817 4.740 -0.000 0.000 0.236 307 N C -0.288 175.219 175.510 -0.004 0.000 1.067 307 N CA -0.398 52.636 53.050 -0.028 0.000 0.939 307 N CB 0.120 38.620 38.487 0.022 0.000 1.201 307 N HN 0.224 nan 8.380 nan 0.000 0.511 308 R N 3.575 124.063 120.500 -0.021 0.000 2.387 308 R HA 0.206 4.546 4.340 -0.000 0.000 0.321 308 R C -0.309 175.990 176.300 -0.002 0.000 1.174 308 R CA 0.099 56.182 56.100 -0.030 0.000 1.002 308 R CB 0.117 30.375 30.300 -0.069 0.000 1.028 308 R HN 0.571 nan 8.270 nan 0.000 0.482 309 R N 0.000 120.504 120.500 0.007 0.000 2.786 309 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 309 R CA 0.000 56.108 56.100 0.013 0.000 0.921 309 R CB 0.000 30.321 30.300 0.034 0.000 0.687 309 R HN 0.000 nan 8.270 nan 0.000 0.535