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 2qmh_1_D DATA FIRST_RESID 132 DATA SEQUENCE QLAERRSMHG VLVDIYGLGV LITGDSGVGK SETALELVQR GHRLIADDRV DATA SEQUENCE DVYQQDEQTI VGAAPPILSH LLEIRGLGII DVMNLFGAGA VREDTTISLI DATA SEQUENCE VHLENWTPDK TFDRLGSGEQ TQLIFDVPVP KITVPFKVGR NLAIIIEVAA DATA SEQUENCE MNFRAKSMGY DATKTFEKNL NHLIEHNEET D 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 132 Q HA 0.000 nan 4.340 nan 0.000 0.214 132 Q C 0.000 175.934 176.000 -0.109 0.000 1.003 132 Q CA 0.000 55.768 55.803 -0.058 0.000 1.022 132 Q CB 0.000 28.716 28.738 -0.037 0.000 1.108 133 L N -0.494 120.660 121.223 -0.115 0.000 2.302 133 L HA 0.889 5.232 4.340 0.005 0.000 0.285 133 L C 0.590 177.373 176.870 -0.146 0.000 1.090 133 L CA -0.617 54.121 54.840 -0.170 0.000 0.866 133 L CB 0.472 42.449 42.059 -0.136 0.000 1.244 133 L HN 0.078 nan 8.230 nan 0.000 0.435 134 A N 2.174 124.881 122.820 -0.189 0.000 2.267 134 A HA 0.340 4.663 4.320 0.005 0.000 0.271 134 A C 0.389 177.934 177.584 -0.064 0.000 1.131 134 A CA -0.470 51.504 52.037 -0.105 0.000 0.818 134 A CB 0.206 19.173 19.000 -0.056 0.000 1.118 134 A HN 0.759 nan 8.150 nan 0.000 0.501 135 E N -0.248 119.949 120.200 -0.005 0.000 2.413 135 E HA 0.131 4.484 4.350 0.005 0.000 0.263 135 E C -0.617 176.092 176.600 0.182 0.000 1.015 135 E CA 0.221 56.650 56.400 0.049 0.000 0.916 135 E CB 0.302 29.988 29.700 -0.024 0.000 0.947 135 E HN 0.442 nan 8.360 nan 0.000 0.440 136 R N 3.879 124.495 120.500 0.193 0.000 2.422 136 R HA 0.216 4.559 4.340 0.005 0.000 0.307 136 R C 0.118 176.558 176.300 0.234 0.000 1.004 136 R CA -0.611 55.631 56.100 0.236 0.000 0.882 136 R CB 1.591 31.985 30.300 0.156 0.000 1.164 136 R HN 0.557 nan 8.270 nan 0.000 0.489 137 R N 1.039 121.705 120.500 0.276 0.000 2.571 137 R HA 0.429 4.772 4.340 0.005 0.000 0.259 137 R C -0.525 175.782 176.300 0.011 0.000 1.226 137 R CA -0.240 55.923 56.100 0.105 0.000 1.157 137 R CB 1.219 31.422 30.300 -0.161 0.000 1.220 137 R HN 0.408 nan 8.270 nan 0.000 0.605 138 S N -0.053 115.631 115.700 -0.026 0.000 2.541 138 S HA 0.587 5.060 4.470 0.005 0.000 0.280 138 S C -0.972 173.611 174.600 -0.027 0.000 1.112 138 S CA -0.914 57.280 58.200 -0.011 0.000 0.925 138 S CB 1.203 64.412 63.200 0.014 0.000 1.067 138 S HN 0.584 nan 8.310 nan 0.000 0.479 139 M N 3.193 122.787 119.600 -0.010 0.000 2.501 139 M HA 0.305 4.788 4.480 0.005 0.000 0.293 139 M C -1.522 174.817 176.300 0.065 0.000 1.192 139 M CA -0.703 54.598 55.300 0.002 0.000 0.886 139 M CB 2.238 34.811 32.600 -0.045 0.000 1.710 139 M HN 0.889 nan 8.290 nan 0.000 0.457 140 H N 1.127 120.175 119.070 -0.037 0.000 2.741 140 H HA 0.699 5.257 4.556 0.003 0.000 0.282 140 H C -0.424 174.884 175.328 -0.033 0.000 1.122 140 H CA 0.498 56.528 56.048 -0.030 0.000 1.293 140 H CB 0.191 29.939 29.762 -0.023 0.000 1.415 140 H HN 0.781 nan 8.280 nan 0.000 0.472 141 G N 2.097 110.802 108.800 -0.158 0.000 2.435 141 G HA2 0.325 4.288 3.960 0.005 0.000 0.296 141 G HA3 0.325 4.288 3.960 0.005 0.000 0.296 141 G C -1.793 173.023 174.900 -0.140 0.000 1.240 141 G CA -0.269 44.694 45.100 -0.229 0.000 0.872 141 G HN 0.402 nan 8.290 nan 0.000 0.480 142 V N 1.269 121.105 119.914 -0.130 0.000 2.376 142 V HA 0.470 4.593 4.120 0.005 0.000 0.287 142 V C -0.103 175.938 176.094 -0.089 0.000 1.015 142 V CA -0.522 61.720 62.300 -0.098 0.000 0.834 142 V CB 1.336 33.096 31.823 -0.106 0.000 1.001 142 V HN 0.614 nan 8.190 nan 0.000 0.428 143 L N 7.046 128.228 121.223 -0.069 0.000 2.278 143 L HA 0.596 4.939 4.340 0.005 0.000 0.287 143 L C -0.195 176.634 176.870 -0.067 0.000 1.072 143 L CA -0.079 54.719 54.840 -0.070 0.000 0.819 143 L CB 1.254 43.279 42.059 -0.057 0.000 1.176 143 L HN 0.655 nan 8.230 nan 0.000 0.435 144 V N 0.892 120.755 119.914 -0.085 0.000 3.158 144 V HA 0.637 4.760 4.120 0.005 0.000 0.315 144 V C -0.996 175.045 176.094 -0.087 0.000 1.148 144 V CA -0.922 61.327 62.300 -0.085 0.000 1.042 144 V CB 2.165 33.922 31.823 -0.110 0.000 1.101 144 V HN 0.690 nan 8.190 nan 0.000 0.448 145 D N 1.175 121.531 120.400 -0.074 0.000 2.462 145 D HA 0.444 5.086 4.640 0.005 0.000 0.245 145 D C -0.838 175.414 176.300 -0.081 0.000 1.122 145 D CA -0.401 53.565 54.000 -0.058 0.000 0.864 145 D CB 0.982 41.769 40.800 -0.021 0.000 1.098 145 D HN 0.610 nan 8.370 nan 0.000 0.541 146 I N 4.525 125.000 120.570 -0.157 0.000 2.339 146 I HA 0.202 4.375 4.170 0.005 0.000 0.290 146 I C 0.016 176.079 176.117 -0.089 0.000 0.994 146 I CA -0.784 60.297 61.300 -0.365 0.000 1.191 146 I CB 0.689 38.396 38.000 -0.488 0.000 1.343 146 I HN 0.543 nan 8.210 nan 0.000 0.458 147 Y N 5.236 125.615 120.300 0.133 0.000 3.054 147 Y HA -0.276 4.278 4.550 0.006 0.000 0.210 147 Y C 1.609 177.544 175.900 0.058 0.000 1.212 147 Y CA 0.721 58.884 58.100 0.105 0.000 1.118 147 Y CB -1.628 36.876 38.460 0.074 0.000 1.292 147 Y HN 0.995 nan 8.280 nan 0.000 0.533 148 G N -1.059 107.829 108.800 0.146 0.000 2.234 148 G HA2 -0.336 3.627 3.960 0.005 0.000 0.260 148 G HA3 -0.336 3.627 3.960 0.005 0.000 0.260 148 G C 0.087 175.028 174.900 0.068 0.000 0.987 148 G CA 0.157 45.315 45.100 0.097 0.000 0.625 148 G HN 0.435 nan 8.290 nan 0.000 0.532 149 L N 1.569 122.829 121.223 0.061 0.000 2.289 149 L HA 0.591 4.933 4.340 0.005 0.000 0.285 149 L C 1.195 178.039 176.870 -0.043 0.000 1.049 149 L CA -0.207 54.644 54.840 0.018 0.000 0.804 149 L CB 1.441 43.514 42.059 0.023 0.000 1.195 149 L HN 0.194 nan 8.230 nan 0.000 0.428 150 G N 3.616 112.379 108.800 -0.061 0.000 2.358 150 G HA2 0.418 4.381 3.960 0.005 0.000 0.273 150 G HA3 0.418 4.381 3.960 0.005 0.000 0.273 150 G C -0.659 174.163 174.900 -0.130 0.000 1.215 150 G CA -0.177 44.871 45.100 -0.085 0.000 0.910 150 G HN 0.343 nan 8.290 nan 0.000 0.467 151 V N 4.135 123.970 119.914 -0.133 0.000 2.483 151 V HA 0.330 4.453 4.120 0.005 0.000 0.297 151 V C -0.394 175.622 176.094 -0.130 0.000 1.027 151 V CA -0.807 61.400 62.300 -0.155 0.000 0.855 151 V CB 1.648 33.375 31.823 -0.160 0.000 0.995 151 V HN 0.693 nan 8.190 nan 0.000 0.424 152 L N 7.109 128.257 121.223 -0.126 0.000 2.265 152 L HA 0.626 4.969 4.340 0.005 0.000 0.289 152 L C -0.423 176.384 176.870 -0.104 0.000 1.033 152 L CA 0.328 55.103 54.840 -0.108 0.000 0.814 152 L CB 0.827 42.826 42.059 -0.100 0.000 1.203 152 L HN 0.535 nan 8.230 nan 0.000 0.423 153 I N 4.771 125.273 120.570 -0.113 0.000 2.365 153 I HA 0.448 4.621 4.170 0.005 0.000 0.291 153 I C 0.453 176.485 176.117 -0.141 0.000 1.004 153 I CA -0.122 61.104 61.300 -0.123 0.000 1.311 153 I CB 1.408 39.328 38.000 -0.135 0.000 1.401 153 I HN 0.731 nan 8.210 nan 0.000 0.491 154 T N 1.806 116.281 114.554 -0.132 0.000 2.907 154 T HA 0.963 5.316 4.350 0.005 0.000 0.290 154 T C -0.284 174.259 174.700 -0.261 0.000 1.066 154 T CA -0.902 61.116 62.100 -0.137 0.000 1.012 154 T CB 2.204 71.093 68.868 0.035 0.000 1.184 154 T HN 1.022 nan 8.240 nan 0.000 0.522 155 G N 0.585 109.237 108.800 -0.246 0.000 2.358 155 G HA2 0.403 4.366 3.960 0.005 0.000 0.303 155 G HA3 0.403 4.366 3.960 0.005 0.000 0.303 155 G C -1.805 173.005 174.900 -0.150 0.000 1.537 155 G CA -0.930 43.984 45.100 -0.310 0.000 0.928 155 G HN 0.902 nan 8.290 nan 0.000 0.656 156 D N 1.086 121.427 120.400 -0.098 0.000 2.506 156 D HA 0.331 4.974 4.640 0.005 0.000 0.234 156 D C 1.589 177.833 176.300 -0.094 0.000 1.143 156 D CA 0.711 54.687 54.000 -0.039 0.000 0.871 156 D CB 1.028 41.813 40.800 -0.024 0.000 1.190 156 D HN 0.779 nan 8.370 nan 0.000 0.459 157 S N 0.602 116.288 115.700 -0.024 0.000 2.611 157 S HA 0.307 4.780 4.470 0.005 0.000 0.252 157 S C 1.580 176.129 174.600 -0.085 0.000 1.369 157 S CA 0.086 58.257 58.200 -0.048 0.000 0.975 157 S CB 0.408 63.616 63.200 0.014 0.000 0.937 157 S HN 1.168 nan 8.310 nan 0.000 0.584 158 G N -1.174 107.580 108.800 -0.077 0.000 2.189 158 G HA2 -0.319 3.643 3.960 0.005 0.000 0.267 158 G HA3 -0.319 3.643 3.960 0.005 0.000 0.267 158 G C 0.713 175.500 174.900 -0.189 0.000 0.975 158 G CA 0.993 46.060 45.100 -0.054 0.000 0.644 158 G HN 1.872 nan 8.290 nan 0.000 0.537 159 V N -2.875 116.770 119.914 -0.447 0.000 2.575 159 V HA 0.602 4.724 4.120 0.005 0.000 0.242 159 V C 1.987 177.751 176.094 -0.551 0.000 1.045 159 V CA 1.511 63.166 62.300 -1.076 0.000 1.065 159 V CB -0.267 30.876 31.823 -1.133 0.000 0.717 159 V HN 2.277 nan 8.190 nan 0.000 0.467 160 G N 1.085 109.711 108.800 -0.290 0.000 2.414 160 G HA2 -0.231 3.732 3.960 0.005 0.000 0.256 160 G HA3 -0.231 3.732 3.960 0.005 0.000 0.256 160 G C 0.349 175.158 174.900 -0.152 0.000 1.128 160 G CA 0.495 45.504 45.100 -0.152 0.000 0.944 160 G HN 0.541 nan 8.290 nan 0.000 0.500 161 K N -0.014 120.274 120.400 -0.185 0.000 2.071 161 K HA -0.231 4.092 4.320 0.005 0.000 0.217 161 K C 2.662 179.199 176.600 -0.106 0.000 1.054 161 K CA 2.287 58.478 56.287 -0.160 0.000 0.937 161 K CB -0.268 32.121 32.500 -0.186 0.000 0.719 161 K HN 0.432 nan 8.250 nan 0.000 0.454 162 S N 0.701 116.353 115.700 -0.081 0.000 2.395 162 S HA -0.087 4.386 4.470 0.005 0.000 0.225 162 S C 1.721 176.301 174.600 -0.034 0.000 1.027 162 S CA 1.157 59.326 58.200 -0.051 0.000 0.965 162 S CB -0.136 63.047 63.200 -0.029 0.000 0.812 162 S HN 0.290 nan 8.310 nan 0.000 0.482 163 E N 1.476 121.660 120.200 -0.027 0.000 2.097 163 E HA -0.127 4.226 4.350 0.005 0.000 0.196 163 E C 2.180 178.768 176.600 -0.020 0.000 1.000 163 E CA 1.837 58.230 56.400 -0.010 0.000 0.804 163 E CB -0.810 28.891 29.700 0.001 0.000 0.740 163 E HN 0.428 nan 8.360 nan 0.000 0.454 164 T N 0.655 115.188 114.554 -0.036 0.000 2.708 164 T HA -0.160 4.193 4.350 0.005 0.000 0.266 164 T C 2.020 176.684 174.700 -0.060 0.000 1.037 164 T CA 1.290 63.365 62.100 -0.042 0.000 1.146 164 T CB -0.583 68.251 68.868 -0.056 0.000 0.865 164 T HN 0.317 nan 8.240 nan 0.000 0.435 165 A N 1.497 124.273 122.820 -0.072 0.000 1.909 165 A HA -0.177 4.146 4.320 0.005 0.000 0.221 165 A C 2.249 179.771 177.584 -0.104 0.000 1.223 165 A CA 1.758 53.745 52.037 -0.083 0.000 0.658 165 A CB -1.049 17.909 19.000 -0.071 0.000 0.831 165 A HN 0.366 nan 8.150 nan 0.000 0.462 166 L N -0.655 120.516 121.223 -0.087 0.000 2.027 166 L HA -0.083 4.260 4.340 0.005 0.000 0.206 166 L C 2.395 179.181 176.870 -0.141 0.000 1.074 166 L CA 2.388 57.156 54.840 -0.121 0.000 0.745 166 L CB -0.795 41.251 42.059 -0.021 0.000 0.898 166 L HN 0.618 nan 8.230 nan 0.000 0.433 167 E N -0.763 119.396 120.200 -0.069 0.000 2.160 167 E HA -0.235 4.118 4.350 0.005 0.000 0.195 167 E C 2.285 178.848 176.600 -0.062 0.000 0.991 167 E CA 1.071 57.441 56.400 -0.050 0.000 0.810 167 E CB -0.091 29.598 29.700 -0.018 0.000 0.742 167 E HN 0.470 nan 8.360 nan 0.000 0.466 168 L N 0.168 121.353 121.223 -0.063 0.000 2.093 168 L HA -0.146 4.197 4.340 0.005 0.000 0.208 168 L C 2.690 179.530 176.870 -0.049 0.000 1.085 168 L CA 1.032 55.868 54.840 -0.005 0.000 0.755 168 L CB -0.463 41.570 42.059 -0.043 0.000 0.904 168 L HN 0.226 nan 8.230 nan 0.000 0.435 169 V N -2.353 117.434 119.914 -0.212 0.000 2.548 169 V HA -0.201 3.922 4.120 0.005 0.000 0.249 169 V C 2.372 178.211 176.094 -0.424 0.000 1.055 169 V CA 1.179 63.253 62.300 -0.378 0.000 1.065 169 V CB -0.398 31.068 31.823 -0.595 0.000 0.681 169 V HN 0.411 nan 8.190 nan 0.000 0.462 170 Q N 1.025 120.618 119.800 -0.345 0.000 2.181 170 Q HA -0.157 4.186 4.340 0.005 0.000 0.205 170 Q C 2.264 178.183 176.000 -0.135 0.000 0.980 170 Q CA 2.011 57.716 55.803 -0.163 0.000 0.862 170 Q CB -0.320 28.389 28.738 -0.049 0.000 0.905 170 Q HN 0.716 nan 8.270 nan 0.000 0.429 171 R N -1.160 119.247 120.500 -0.155 0.000 2.320 171 R HA 0.152 4.495 4.340 0.005 0.000 0.211 171 R C 0.953 177.012 176.300 -0.402 0.000 0.931 171 R CA 0.550 56.543 56.100 -0.177 0.000 1.071 171 R CB 0.381 30.643 30.300 -0.064 0.000 1.025 171 R HN 0.317 nan 8.270 nan 0.000 0.495 172 G N 0.433 108.994 108.800 -0.398 0.000 2.148 172 G HA2 -0.203 3.760 3.960 0.005 0.000 0.203 172 G HA3 -0.203 3.760 3.960 0.005 0.000 0.203 172 G C -0.113 174.422 174.900 -0.609 0.000 0.993 172 G CA -0.515 44.317 45.100 -0.447 0.000 0.661 172 G HN 0.366 nan 8.290 nan 0.000 0.518 173 H N -0.508 118.438 119.070 -0.206 0.000 2.523 173 H HA 0.713 5.271 4.556 0.004 0.000 0.345 173 H C 0.304 175.530 175.328 -0.170 0.000 1.261 173 H CA -0.376 55.546 56.048 -0.210 0.000 1.343 173 H CB 0.969 30.576 29.762 -0.257 0.000 1.650 173 H HN 0.105 nan 8.280 nan 0.000 0.591 174 R N 0.678 121.177 120.500 -0.002 0.000 2.346 174 R HA 0.217 4.560 4.340 0.005 0.000 0.311 174 R C -0.753 175.520 176.300 -0.044 0.000 0.983 174 R CA -0.849 55.227 56.100 -0.039 0.000 0.880 174 R CB 0.758 31.045 30.300 -0.021 0.000 1.100 174 R HN 0.294 nan 8.270 nan 0.000 0.453 175 L N 4.310 125.500 121.223 -0.055 0.000 2.319 175 L HA 0.237 4.580 4.340 0.005 0.000 0.280 175 L C -0.054 176.815 176.870 -0.002 0.000 1.099 175 L CA 0.449 55.266 54.840 -0.038 0.000 0.828 175 L CB 0.629 42.663 42.059 -0.042 0.000 1.150 175 L HN 0.703 nan 8.230 nan 0.000 0.442 176 I N 4.348 124.915 120.570 -0.005 0.000 2.685 176 I HA 0.418 4.591 4.170 0.005 0.000 0.251 176 I C 0.697 176.831 176.117 0.028 0.000 1.102 176 I CA 0.841 62.152 61.300 0.017 0.000 1.442 176 I CB -0.640 37.359 38.000 -0.001 0.000 1.194 176 I HN 0.701 nan 8.210 nan 0.000 0.448 177 A N -0.148 122.676 122.820 0.006 0.000 2.455 177 A HA 0.620 4.943 4.320 0.005 0.000 0.300 177 A C -1.490 176.092 177.584 -0.004 0.000 1.040 177 A CA -0.458 51.584 52.037 0.009 0.000 0.697 177 A CB 1.157 20.160 19.000 0.004 0.000 1.265 177 A HN 0.117 nan 8.150 nan 0.000 0.407 178 D N 1.036 121.441 120.400 0.007 0.000 2.198 178 D HA 0.511 5.154 4.640 0.005 0.000 0.247 178 D C 0.474 176.780 176.300 0.010 0.000 1.010 178 D CA 0.486 54.484 54.000 -0.003 0.000 0.880 178 D CB 0.951 41.755 40.800 0.006 0.000 1.209 178 D HN 0.522 nan 8.370 nan 0.000 0.451 179 D N 0.525 120.926 120.400 0.001 0.000 3.737 179 D HA -0.198 4.445 4.640 0.005 0.000 0.202 179 D C -0.236 176.130 176.300 0.108 0.000 1.425 179 D CA 1.285 55.318 54.000 0.054 0.000 2.310 179 D CB -0.210 40.638 40.800 0.081 0.000 1.268 179 D HN 0.456 nan 8.370 nan 0.000 0.410 180 R N 0.095 120.635 120.500 0.067 0.000 2.575 180 R HA 0.666 5.009 4.340 0.005 0.000 0.293 180 R C -0.602 175.716 176.300 0.030 0.000 0.983 180 R CA -0.567 55.572 56.100 0.064 0.000 0.887 180 R CB 2.580 32.911 30.300 0.052 0.000 1.184 180 R HN 0.008 nan 8.270 nan 0.000 0.445 181 V N 2.129 122.055 119.914 0.021 0.000 2.623 181 V HA 0.223 4.346 4.120 0.005 0.000 0.304 181 V C -0.656 175.442 176.094 0.007 0.000 1.054 181 V CA -1.064 61.239 62.300 0.004 0.000 0.882 181 V CB 2.399 34.210 31.823 -0.020 0.000 1.002 181 V HN 0.541 nan 8.190 nan 0.000 0.424 182 D N 3.225 123.639 120.400 0.024 0.000 2.308 182 D HA 0.503 5.146 4.640 0.005 0.000 0.251 182 D C -0.016 176.307 176.300 0.040 0.000 1.127 182 D CA 0.212 54.242 54.000 0.049 0.000 0.876 182 D CB 1.906 42.759 40.800 0.087 0.000 1.176 182 D HN 0.571 nan 8.370 nan 0.000 0.446 183 V N 0.449 120.384 119.914 0.035 0.000 2.864 183 V HA 0.864 4.987 4.120 0.005 0.000 0.314 183 V C -1.024 175.155 176.094 0.142 0.000 1.073 183 V CA -0.915 61.382 62.300 -0.006 0.000 0.956 183 V CB 1.437 33.205 31.823 -0.090 0.000 1.023 183 V HN 0.532 nan 8.190 nan 0.000 0.435 184 Y N 0.332 120.666 120.300 0.057 0.000 2.615 184 Y HA 0.765 5.318 4.550 0.004 0.000 0.341 184 Y C -0.480 175.484 175.900 0.106 0.000 1.089 184 Y CA -1.239 56.930 58.100 0.115 0.000 1.049 184 Y CB 1.652 40.169 38.460 0.095 0.000 1.296 184 Y HN 0.854 nan 8.280 nan 0.000 0.470 185 Q N 1.288 121.297 119.800 0.349 0.000 2.260 185 Q HA 0.321 4.664 4.340 0.005 0.000 0.242 185 Q C -0.056 176.112 176.000 0.280 0.000 0.932 185 Q CA -0.202 55.736 55.803 0.224 0.000 0.891 185 Q CB 1.461 30.323 28.738 0.205 0.000 1.222 185 Q HN 0.925 nan 8.270 nan 0.000 0.453 186 Q N 1.325 121.223 119.800 0.163 0.000 2.353 186 Q HA 0.141 4.484 4.340 0.005 0.000 0.226 186 Q C -0.767 175.292 176.000 0.098 0.000 0.741 186 Q CA 0.259 56.163 55.803 0.168 0.000 0.934 186 Q CB 1.109 29.941 28.738 0.156 0.000 1.292 186 Q HN 0.724 nan 8.270 nan 0.000 0.481 187 D N -0.257 120.185 120.400 0.070 0.000 2.614 187 D HA 0.097 4.740 4.640 0.005 0.000 0.264 187 D C 0.055 176.386 176.300 0.051 0.000 1.092 187 D CA -0.215 53.817 54.000 0.053 0.000 1.071 187 D CB 1.446 42.271 40.800 0.043 0.000 1.443 187 D HN -0.002 nan 8.370 nan 0.000 0.528 188 E N -0.049 120.176 120.200 0.043 0.000 2.347 188 E HA -0.135 4.217 4.350 0.005 0.000 0.196 188 E C 0.551 177.176 176.600 0.041 0.000 1.008 188 E CA 1.582 58.007 56.400 0.041 0.000 0.852 188 E CB 0.124 29.843 29.700 0.033 0.000 0.783 188 E HN 0.320 nan 8.360 nan 0.000 0.505 189 Q N -0.619 119.204 119.800 0.038 0.000 2.135 189 Q HA 0.260 4.603 4.340 0.005 0.000 0.222 189 Q C -1.054 174.965 176.000 0.033 0.000 0.808 189 Q CA -0.049 55.776 55.803 0.037 0.000 1.049 189 Q CB 1.351 30.111 28.738 0.037 0.000 1.168 189 Q HN -0.009 nan 8.270 nan 0.000 0.483 190 T N 0.245 114.816 114.554 0.028 0.000 2.937 190 T HA 0.509 4.862 4.350 0.005 0.000 0.297 190 T C -0.620 174.070 174.700 -0.016 0.000 0.991 190 T CA -0.431 61.674 62.100 0.008 0.000 0.990 190 T CB 1.182 70.058 68.868 0.012 0.000 0.991 190 T HN 0.033 nan 8.240 nan 0.000 0.440 191 I N 2.451 122.989 120.570 -0.053 0.000 2.437 191 I HA 0.549 4.722 4.170 0.005 0.000 0.298 191 I C -0.262 175.727 176.117 -0.213 0.000 0.984 191 I CA -0.955 60.272 61.300 -0.122 0.000 1.214 191 I CB 1.668 39.606 38.000 -0.103 0.000 1.365 191 I HN 0.271 nan 8.210 nan 0.000 0.469 192 V N 4.324 123.978 119.914 -0.432 0.000 2.459 192 V HA 0.668 4.791 4.120 0.005 0.000 0.295 192 V C 0.472 176.301 176.094 -0.442 0.000 1.029 192 V CA -0.498 61.505 62.300 -0.495 0.000 0.874 192 V CB 1.510 32.881 31.823 -0.754 0.000 0.985 192 V HN 0.900 nan 8.190 nan 0.000 0.438 193 G N 2.640 111.305 108.800 -0.225 0.000 2.410 193 G HA2 0.841 4.804 3.960 0.005 0.000 0.330 193 G HA3 0.841 4.804 3.960 0.005 0.000 0.330 193 G C -0.681 174.184 174.900 -0.058 0.000 1.142 193 G CA -0.038 44.986 45.100 -0.126 0.000 0.902 193 G HN 1.198 nan 8.290 nan 0.000 0.491 194 A N -0.392 122.426 122.820 -0.002 0.000 2.609 194 A HA 0.883 5.206 4.320 0.005 0.000 0.291 194 A C -0.194 177.407 177.584 0.029 0.000 1.096 194 A CA -0.083 51.974 52.037 0.032 0.000 0.684 194 A CB 0.972 20.020 19.000 0.081 0.000 1.282 194 A HN 2.047 nan 8.150 nan 0.000 0.412 195 A N 1.404 124.241 122.820 0.028 0.000 2.340 195 A HA 0.718 5.041 4.320 0.005 0.000 0.268 195 A C -2.443 175.154 177.584 0.021 0.000 1.100 195 A CA -1.473 50.577 52.037 0.022 0.000 0.803 195 A CB -0.448 18.564 19.000 0.020 0.000 1.043 195 A HN 0.521 nan 8.150 nan 0.000 0.488 196 P HA 0.117 nan 4.420 nan 0.000 0.263 196 P C -2.123 175.176 177.300 -0.001 0.000 1.195 196 P CA -0.946 62.163 63.100 0.016 0.000 0.762 196 P CB 0.201 31.911 31.700 0.017 0.000 0.799 197 P HA -0.236 nan 4.420 nan 0.000 0.217 197 P C 1.599 178.879 177.300 -0.034 0.000 1.162 197 P CA 1.024 64.108 63.100 -0.026 0.000 0.901 197 P CB -0.281 31.408 31.700 -0.019 0.000 0.793 198 I N -1.306 119.252 120.570 -0.019 0.000 2.290 198 I HA -0.224 3.949 4.170 0.005 0.000 0.253 198 I C 1.625 177.731 176.117 -0.017 0.000 1.112 198 I CA 1.720 63.010 61.300 -0.016 0.000 1.377 198 I CB -0.682 37.315 38.000 -0.006 0.000 1.060 198 I HN -0.096 nan 8.210 nan 0.000 0.428 199 L N -0.759 120.456 121.223 -0.013 0.000 2.667 199 L HA 0.193 4.536 4.340 0.005 0.000 0.232 199 L C 1.077 177.941 176.870 -0.009 0.000 1.138 199 L CA -0.188 54.650 54.840 -0.002 0.000 0.921 199 L CB -0.432 41.633 42.059 0.011 0.000 1.180 199 L HN 0.044 nan 8.230 nan 0.000 0.487 200 S N 0.024 115.689 115.700 -0.059 0.000 2.563 200 S HA -0.064 4.408 4.470 0.005 0.000 0.294 200 S C 0.987 175.533 174.600 -0.090 0.000 1.279 200 S CA 0.107 58.227 58.200 -0.133 0.000 1.069 200 S CB -0.117 62.907 63.200 -0.294 0.000 0.828 200 S HN 0.586 nan 8.310 nan 0.000 0.497 201 H N 0.301 119.386 119.070 0.023 0.000 3.631 201 H HA -0.170 4.389 4.556 0.003 0.000 0.202 201 H C -0.205 175.144 175.328 0.035 0.000 1.029 201 H CA 1.236 57.303 56.048 0.031 0.000 1.208 201 H CB -2.125 27.657 29.762 0.034 0.000 1.124 201 H HN 0.532 nan 8.280 nan 0.000 0.329 202 L N 0.675 121.975 121.223 0.129 0.000 2.312 202 L HA 0.490 4.833 4.340 0.005 0.000 0.281 202 L C 0.463 177.375 176.870 0.070 0.000 1.070 202 L CA -0.360 54.533 54.840 0.088 0.000 0.805 202 L CB 1.650 43.742 42.059 0.056 0.000 1.174 202 L HN 0.079 nan 8.230 nan 0.000 0.434 203 L N 3.290 124.553 121.223 0.066 0.000 2.438 203 L HA 0.429 4.771 4.340 0.005 0.000 0.270 203 L C -0.707 176.189 176.870 0.044 0.000 0.972 203 L CA -0.343 54.529 54.840 0.052 0.000 0.831 203 L CB 2.151 44.246 42.059 0.059 0.000 1.273 203 L HN 0.572 nan 8.230 nan 0.000 0.405 204 E N 5.380 125.599 120.200 0.032 0.000 2.134 204 E HA 0.272 4.625 4.350 0.005 0.000 0.278 204 E C -1.107 175.507 176.600 0.023 0.000 0.959 204 E CA -0.676 55.740 56.400 0.028 0.000 0.783 204 E CB 1.377 31.091 29.700 0.025 0.000 1.095 204 E HN 0.458 nan 8.360 nan 0.000 0.399 205 I N 5.178 125.763 120.570 0.026 0.000 2.377 205 I HA 0.200 4.373 4.170 0.005 0.000 0.282 205 I C 0.261 176.389 176.117 0.019 0.000 1.091 205 I CA -0.711 60.603 61.300 0.023 0.000 1.207 205 I CB 0.303 38.322 38.000 0.031 0.000 1.429 205 I HN 0.402 nan 8.210 nan 0.000 0.491 206 R N 3.683 124.192 120.500 0.015 0.000 2.614 206 R HA 0.172 4.515 4.340 0.005 0.000 0.335 206 R C 1.161 177.470 176.300 0.015 0.000 0.859 206 R CA 1.622 57.731 56.100 0.014 0.000 1.123 206 R CB -0.199 30.108 30.300 0.012 0.000 0.887 206 R HN 0.940 nan 8.270 nan 0.000 0.407 207 G N 2.027 110.835 108.800 0.015 0.000 2.680 207 G HA2 -0.304 3.659 3.960 0.005 0.000 0.222 207 G HA3 -0.304 3.659 3.960 0.005 0.000 0.222 207 G C 0.704 175.612 174.900 0.014 0.000 1.460 207 G CA -0.095 45.014 45.100 0.014 0.000 1.275 207 G HN 0.552 nan 8.290 nan 0.000 0.506 208 L N 1.537 122.769 121.223 0.016 0.000 2.030 208 L HA 0.212 4.555 4.340 0.005 0.000 0.222 208 L C 1.624 178.503 176.870 0.014 0.000 1.082 208 L CA 3.291 58.140 54.840 0.015 0.000 0.785 208 L CB -0.483 41.587 42.059 0.018 0.000 0.895 208 L HN 2.354 nan 8.230 nan 0.000 0.439 209 G N -1.945 106.865 108.800 0.016 0.000 2.334 209 G HA2 0.035 3.997 3.960 0.005 0.000 0.315 209 G HA3 0.035 3.997 3.960 0.005 0.000 0.315 209 G C -1.425 173.487 174.900 0.021 0.000 1.284 209 G CA -0.408 44.702 45.100 0.016 0.000 0.985 209 G HN 0.092 nan 8.290 nan 0.000 0.504 210 I N 1.226 121.809 120.570 0.021 0.000 2.392 210 I HA 0.629 4.802 4.170 0.005 0.000 0.295 210 I C 0.809 176.944 176.117 0.031 0.000 0.985 210 I CA -0.797 60.519 61.300 0.028 0.000 1.221 210 I CB 1.504 39.520 38.000 0.025 0.000 1.366 210 I HN 0.703 nan 8.210 nan 0.000 0.467 211 I N 0.927 121.523 120.570 0.043 0.000 2.957 211 I HA 0.627 4.799 4.170 0.005 0.000 0.310 211 I C -0.972 175.183 176.117 0.063 0.000 1.063 211 I CA -0.792 60.536 61.300 0.046 0.000 1.033 211 I CB 2.092 40.126 38.000 0.056 0.000 1.230 211 I HN 0.372 nan 8.210 nan 0.000 0.447 212 D N 3.326 123.759 120.400 0.055 0.000 2.412 212 D HA 0.277 4.920 4.640 0.005 0.000 0.224 212 D C 0.653 177.000 176.300 0.079 0.000 1.093 212 D CA -0.445 53.602 54.000 0.079 0.000 0.850 212 D CB 1.873 42.715 40.800 0.068 0.000 1.046 212 D HN 0.440 nan 8.370 nan 0.000 0.507 213 V N 4.870 124.858 119.914 0.124 0.000 2.427 213 V HA -0.245 3.877 4.120 0.005 0.000 0.248 213 V C 2.478 178.659 176.094 0.146 0.000 1.051 213 V CA 2.013 64.443 62.300 0.218 0.000 1.048 213 V CB -0.654 31.269 31.823 0.166 0.000 0.666 213 V HN 0.665 nan 8.190 nan 0.000 0.456 214 M N 1.189 120.767 119.600 -0.037 0.000 2.080 214 M HA -0.236 4.247 4.480 0.005 0.000 0.260 214 M C 1.857 178.132 176.300 -0.041 0.000 1.068 214 M CA 2.508 57.733 55.300 -0.126 0.000 1.109 214 M CB -0.805 31.560 32.600 -0.391 0.000 1.342 214 M HN 0.414 nan 8.290 nan 0.000 0.405 215 N N 0.296 118.978 118.700 -0.029 0.000 2.104 215 N HA -0.144 4.598 4.740 0.005 0.000 0.190 215 N C 1.711 177.158 175.510 -0.105 0.000 1.024 215 N CA 1.724 54.747 53.050 -0.046 0.000 0.853 215 N CB -0.393 38.074 38.487 -0.034 0.000 1.008 215 N HN 0.410 nan 8.380 nan 0.000 0.424 216 L N -1.034 120.086 121.223 -0.172 0.000 2.179 216 L HA 0.014 4.357 4.340 0.005 0.000 0.208 216 L C 0.965 177.468 176.870 -0.612 0.000 1.096 216 L CA 1.022 55.590 54.840 -0.453 0.000 0.779 216 L CB -0.098 41.536 42.059 -0.708 0.000 0.922 216 L HN 0.186 nan 8.230 nan 0.000 0.443 217 F N -0.813 119.111 119.950 -0.045 0.000 2.784 217 F HA 0.430 4.958 4.527 0.002 0.000 0.323 217 F C 1.276 177.043 175.800 -0.055 0.000 1.085 217 F CA 0.213 58.184 58.000 -0.048 0.000 1.196 217 F CB 0.653 39.622 39.000 -0.052 0.000 1.053 217 F HN 0.066 nan 8.300 nan 0.000 0.578 218 G N 0.813 109.657 108.800 0.074 0.000 2.712 218 G HA2 0.015 3.978 3.960 0.005 0.000 0.683 218 G HA3 0.015 3.978 3.960 0.005 0.000 0.683 218 G C 0.669 175.571 174.900 0.002 0.000 1.320 218 G CA -0.510 44.602 45.100 0.021 0.000 0.847 218 G HN 0.391 nan 8.290 nan 0.000 0.553 219 A N -0.477 122.333 122.820 -0.017 0.000 2.019 219 A HA 0.324 4.647 4.320 0.005 0.000 0.219 219 A C 2.604 180.175 177.584 -0.022 0.000 1.164 219 A CA 2.464 54.483 52.037 -0.030 0.000 0.644 219 A CB -0.577 18.415 19.000 -0.013 0.000 0.805 219 A HN 2.369 nan 8.150 nan 0.000 0.449 220 G N -1.660 107.134 108.800 -0.010 0.000 3.124 220 G HA2 0.323 4.286 3.960 0.005 0.000 0.212 220 G HA3 0.323 4.286 3.960 0.005 0.000 0.212 220 G C 0.901 175.784 174.900 -0.028 0.000 1.181 220 G CA 0.757 45.849 45.100 -0.015 0.000 0.803 220 G HN 0.723 nan 8.290 nan 0.000 0.529 221 A N -0.394 122.409 122.820 -0.028 0.000 2.390 221 A HA 0.597 4.919 4.320 0.005 0.000 0.232 221 A C 0.548 178.092 177.584 -0.066 0.000 1.233 221 A CA 0.701 52.706 52.037 -0.053 0.000 0.907 221 A CB 0.328 19.319 19.000 -0.014 0.000 0.967 221 A HN 0.805 nan 8.150 nan 0.000 0.512 222 V N -3.730 116.149 119.914 -0.058 0.000 3.049 222 V HA 0.833 4.956 4.120 0.005 0.000 0.309 222 V C -0.971 175.120 176.094 -0.006 0.000 1.148 222 V CA -1.175 61.095 62.300 -0.051 0.000 0.990 222 V CB 1.796 33.517 31.823 -0.171 0.000 1.039 222 V HN 0.231 nan 8.190 nan 0.000 0.430 223 R N 0.583 121.106 120.500 0.038 0.000 2.626 223 R HA 0.388 4.731 4.340 0.005 0.000 0.274 223 R C 0.557 176.905 176.300 0.079 0.000 1.031 223 R CA -0.279 55.853 56.100 0.053 0.000 0.898 223 R CB 2.632 32.949 30.300 0.027 0.000 1.222 223 R HN 1.050 nan 8.270 nan 0.000 0.455 224 E N 1.041 121.289 120.200 0.081 0.000 2.150 224 E HA -0.140 4.213 4.350 0.005 0.000 0.193 224 E C -0.439 176.195 176.600 0.056 0.000 0.985 224 E CA 1.640 58.086 56.400 0.077 0.000 0.814 224 E CB 0.330 30.071 29.700 0.069 0.000 0.752 224 E HN 0.593 nan 8.360 nan 0.000 0.466 225 D N -2.216 118.209 120.400 0.043 0.000 2.692 225 D HA 0.352 4.995 4.640 0.005 0.000 0.303 225 D C -0.934 175.367 176.300 0.003 0.000 1.278 225 D CA -0.687 53.327 54.000 0.024 0.000 0.852 225 D CB 1.666 42.490 40.800 0.041 0.000 1.375 225 D HN -0.047 nan 8.370 nan 0.000 0.453 226 T N -1.272 113.267 114.554 -0.025 0.000 2.827 226 T HA 0.555 4.908 4.350 0.005 0.000 0.328 226 T C -1.051 173.610 174.700 -0.066 0.000 1.598 226 T CA -0.251 61.829 62.100 -0.033 0.000 1.043 226 T CB 0.878 69.727 68.868 -0.032 0.000 1.447 226 T HN 0.826 nan 8.240 nan 0.000 0.491 227 T N 1.619 116.139 114.554 -0.056 0.000 2.860 227 T HA 0.605 4.958 4.350 0.005 0.000 0.299 227 T C 0.360 175.012 174.700 -0.080 0.000 1.045 227 T CA -0.596 61.460 62.100 -0.074 0.000 1.071 227 T CB 0.084 68.930 68.868 -0.036 0.000 0.985 227 T HN 0.538 nan 8.240 nan 0.000 0.537 228 I N 2.297 122.810 120.570 -0.096 0.000 2.359 228 I HA 0.195 4.368 4.170 0.005 0.000 0.284 228 I C 0.711 176.757 176.117 -0.118 0.000 1.018 228 I CA -0.589 60.644 61.300 -0.111 0.000 1.173 228 I CB 1.541 39.471 38.000 -0.117 0.000 1.326 228 I HN 0.739 nan 8.210 nan 0.000 0.462 229 S N 5.449 121.048 115.700 -0.169 0.000 2.486 229 S HA 0.233 4.706 4.470 0.005 0.000 0.220 229 S C 0.056 174.363 174.600 -0.488 0.000 1.011 229 S CA 0.182 58.233 58.200 -0.248 0.000 0.921 229 S CB 0.175 63.221 63.200 -0.257 0.000 0.785 229 S HN 0.489 nan 8.310 nan 0.000 0.517 230 L N 0.732 121.712 121.223 -0.406 0.000 2.641 230 L HA 0.514 4.857 4.340 0.005 0.000 0.261 230 L C -2.057 174.670 176.870 -0.237 0.000 0.926 230 L CA -0.279 54.299 54.840 -0.437 0.000 0.917 230 L CB 1.285 42.943 42.059 -0.668 0.000 1.361 230 L HN -0.030 nan 8.230 nan 0.000 0.417 231 I N 5.118 125.593 120.570 -0.159 0.000 2.336 231 I HA 0.499 4.672 4.170 0.005 0.000 0.292 231 I C -0.579 175.503 176.117 -0.059 0.000 0.991 231 I CA -0.719 60.524 61.300 -0.094 0.000 1.227 231 I CB 1.834 39.799 38.000 -0.058 0.000 1.366 231 I HN 0.277 nan 8.210 nan 0.000 0.466 232 V N 6.035 125.916 119.914 -0.055 0.000 2.293 232 V HA 0.174 4.297 4.120 0.005 0.000 0.275 232 V C -0.361 175.724 176.094 -0.015 0.000 1.021 232 V CA -0.629 61.653 62.300 -0.030 0.000 0.815 232 V CB 0.670 32.458 31.823 -0.059 0.000 1.025 232 V HN 0.610 nan 8.190 nan 0.000 0.448 233 H N 5.539 124.584 119.070 -0.042 0.000 2.562 233 H HA 0.516 5.075 4.556 0.005 0.000 0.314 233 H C -0.587 174.733 175.328 -0.015 0.000 1.079 233 H CA -0.390 55.636 56.048 -0.037 0.000 1.349 233 H CB 0.900 30.648 29.762 -0.024 0.000 1.432 233 H HN 0.555 nan 8.280 nan 0.000 0.479 234 L N 5.191 126.027 121.223 -0.645 0.000 2.261 234 L HA 0.246 4.589 4.340 0.005 0.000 0.289 234 L C -0.072 176.578 176.870 -0.367 0.000 1.059 234 L CA -0.316 54.300 54.840 -0.374 0.000 0.816 234 L CB 0.726 42.594 42.059 -0.318 0.000 1.191 234 L HN 0.694 nan 8.230 nan 0.000 0.431 235 E N 3.059 123.224 120.200 -0.059 0.000 2.199 235 E HA 0.226 4.579 4.350 0.005 0.000 0.269 235 E C -0.489 176.242 176.600 0.219 0.000 0.899 235 E CA -0.680 55.790 56.400 0.117 0.000 0.772 235 E CB 1.114 31.000 29.700 0.309 0.000 1.155 235 E HN 0.287 nan 8.360 nan 0.000 0.408 236 N N 3.667 122.507 118.700 0.233 0.000 2.434 236 N HA -0.045 4.698 4.740 0.005 0.000 0.268 236 N C -1.005 174.726 175.510 0.368 0.000 1.256 236 N CA 0.087 53.321 53.050 0.305 0.000 0.914 236 N CB 0.197 38.828 38.487 0.241 0.000 1.088 236 N HN 0.582 nan 8.380 nan 0.000 0.478 237 W N 4.366 125.770 121.300 0.174 0.000 2.315 237 W HA -0.031 4.631 4.660 0.003 0.000 0.482 237 W C 0.195 176.803 176.519 0.149 0.000 0.955 237 W CA -0.412 57.024 57.345 0.151 0.000 1.803 237 W CB -0.122 29.341 29.460 0.005 0.000 1.718 237 W HN 0.331 nan 8.180 nan 0.000 0.332 238 T N 2.605 117.522 114.554 0.605 0.000 2.797 238 T HA 0.312 4.665 4.350 0.005 0.000 0.279 238 T C -1.743 173.250 174.700 0.487 0.000 0.991 238 T CA -1.979 60.427 62.100 0.510 0.000 0.979 238 T CB 1.907 70.930 68.868 0.259 0.000 0.943 238 T HN 0.173 nan 8.240 nan 0.000 0.444 239 P HA 0.173 nan 4.420 nan 0.000 0.256 239 P C -0.743 176.672 177.300 0.192 0.000 1.335 239 P CA -0.243 63.170 63.100 0.522 0.000 0.808 239 P CB -0.406 31.662 31.700 0.613 0.000 1.305 240 D N 1.131 121.606 120.400 0.124 0.000 2.417 240 D HA 0.114 4.757 4.640 0.005 0.000 0.250 240 D C 0.692 176.957 176.300 -0.059 0.000 1.166 240 D CA 0.350 54.371 54.000 0.034 0.000 0.881 240 D CB 0.389 41.210 40.800 0.035 0.000 1.164 240 D HN -0.059 nan 8.370 nan 0.000 0.467 241 K N 0.251 120.606 120.400 -0.075 0.000 1.860 241 K HA -0.196 4.126 4.320 0.005 0.000 0.320 241 K C -0.071 176.401 176.600 -0.212 0.000 1.716 241 K CA 0.922 57.120 56.287 -0.148 0.000 0.609 241 K CB -0.998 31.381 32.500 -0.202 0.000 0.915 241 K HN 0.531 nan 8.250 nan 0.000 0.766 242 T N -1.450 112.877 114.554 -0.378 0.000 2.700 242 T HA 0.621 4.974 4.350 0.005 0.000 0.307 242 T C -1.718 172.600 174.700 -0.637 0.000 1.580 242 T CA -0.763 61.108 62.100 -0.381 0.000 0.992 242 T CB 0.559 69.352 68.868 -0.126 0.000 1.577 242 T HN 0.302 nan 8.240 nan 0.000 0.496 243 F N 0.826 120.675 119.950 -0.167 0.000 2.594 243 F HA 0.525 5.055 4.527 0.004 0.000 0.335 243 F C 0.383 176.134 175.800 -0.082 0.000 1.058 243 F CA -0.917 56.999 58.000 -0.141 0.000 0.981 243 F CB 0.749 39.629 39.000 -0.199 0.000 1.289 243 F HN 0.381 nan 8.300 nan 0.000 0.490 244 D N 0.867 121.353 120.400 0.143 0.000 2.358 244 D HA 0.171 4.814 4.640 0.005 0.000 0.258 244 D C 0.629 176.963 176.300 0.058 0.000 1.223 244 D CA 0.329 54.372 54.000 0.072 0.000 0.886 244 D CB 0.611 41.450 40.800 0.065 0.000 1.120 244 D HN 0.443 nan 8.370 nan 0.000 0.482 245 R N 2.833 123.354 120.500 0.036 0.000 2.250 245 R HA 0.231 4.573 4.340 0.005 0.000 0.194 245 R C 0.562 176.845 176.300 -0.028 0.000 0.927 245 R CA -0.272 55.834 56.100 0.009 0.000 1.052 245 R CB 0.439 30.751 30.300 0.020 0.000 1.055 245 R HN 0.344 nan 8.270 nan 0.000 0.537 246 L N 0.206 121.427 121.223 -0.002 0.000 2.456 246 L HA 0.256 4.599 4.340 0.005 0.000 0.257 246 L C 1.225 178.097 176.870 0.003 0.000 1.162 246 L CA -0.110 54.726 54.840 -0.007 0.000 0.808 246 L CB 0.960 43.051 42.059 0.053 0.000 1.136 246 L HN 0.179 nan 8.230 nan 0.000 0.466 247 G N -0.803 108.000 108.800 0.005 0.000 3.379 247 G HA2 0.001 3.963 3.960 0.005 0.000 0.253 247 G HA3 0.001 3.963 3.960 0.005 0.000 0.253 247 G C 1.125 176.045 174.900 0.034 0.000 1.262 247 G CA 0.366 45.478 45.100 0.021 0.000 0.959 247 G HN 0.722 nan 8.290 nan 0.000 0.524 248 S N -0.290 115.432 115.700 0.036 0.000 2.414 248 S HA 0.134 4.607 4.470 0.005 0.000 0.227 248 S C 1.657 176.276 174.600 0.031 0.000 1.022 248 S CA 0.235 58.456 58.200 0.036 0.000 0.958 248 S CB -0.203 63.021 63.200 0.041 0.000 0.797 248 S HN 0.458 nan 8.310 nan 0.000 0.493 249 G N 1.005 109.823 108.800 0.030 0.000 2.474 249 G HA2 0.266 4.229 3.960 0.005 0.000 0.233 249 G HA3 0.266 4.229 3.960 0.005 0.000 0.233 249 G C -0.305 174.614 174.900 0.031 0.000 1.278 249 G CA -0.414 44.700 45.100 0.025 0.000 0.861 249 G HN 0.540 nan 8.290 nan 0.000 0.567 250 E N 0.983 121.198 120.200 0.025 0.000 3.646 250 E HA 0.082 4.435 4.350 0.005 0.000 0.211 250 E C 0.243 176.859 176.600 0.028 0.000 1.034 250 E CA -0.221 56.199 56.400 0.034 0.000 1.341 250 E CB 0.511 30.228 29.700 0.029 0.000 1.202 250 E HN 0.701 nan 8.360 nan 0.000 0.447 251 Q N 0.471 120.284 119.800 0.022 0.000 2.584 251 Q HA 0.281 4.624 4.340 0.005 0.000 0.235 251 Q C 0.330 176.338 176.000 0.012 0.000 1.079 251 Q CA 0.231 56.038 55.803 0.007 0.000 0.977 251 Q CB 0.647 29.381 28.738 -0.006 0.000 1.293 251 Q HN 0.064 nan 8.270 nan 0.000 0.553 252 T N -0.928 113.625 114.554 -0.003 0.000 2.885 252 T HA 0.308 4.660 4.350 0.005 0.000 0.322 252 T C -2.132 172.556 174.700 -0.020 0.000 1.387 252 T CA -0.778 61.322 62.100 -0.001 0.000 1.041 252 T CB 1.836 70.710 68.868 0.010 0.000 1.287 252 T HN 0.614 nan 8.240 nan 0.000 0.491 253 Q N 3.380 123.165 119.800 -0.024 0.000 2.285 253 Q HA 0.567 4.910 4.340 0.005 0.000 0.269 253 Q C -1.514 174.467 176.000 -0.031 0.000 1.030 253 Q CA -0.777 55.003 55.803 -0.039 0.000 0.788 253 Q CB 1.850 30.555 28.738 -0.056 0.000 1.266 253 Q HN 0.777 nan 8.270 nan 0.000 0.438 254 L N 5.624 126.832 121.223 -0.025 0.000 2.331 254 L HA 0.487 4.830 4.340 0.005 0.000 0.278 254 L C -1.047 175.801 176.870 -0.037 0.000 1.106 254 L CA -0.249 54.584 54.840 -0.010 0.000 0.824 254 L CB 0.562 42.628 42.059 0.011 0.000 1.142 254 L HN 0.696 nan 8.230 nan 0.000 0.443 255 I N 5.075 125.624 120.570 -0.035 0.000 2.499 255 I HA 0.203 4.376 4.170 0.005 0.000 0.288 255 I C -0.278 175.852 176.117 0.022 0.000 1.048 255 I CA -0.647 60.591 61.300 -0.102 0.000 1.062 255 I CB 1.569 39.496 38.000 -0.121 0.000 1.238 255 I HN 0.546 nan 8.210 nan 0.000 0.426 256 F N 6.838 126.794 119.950 0.009 0.000 2.298 256 F HA -0.370 4.160 4.527 0.005 0.000 0.144 256 F C 0.800 176.609 175.800 0.015 0.000 1.051 256 F CA 0.460 58.470 58.000 0.016 0.000 0.772 256 F CB -0.791 38.226 39.000 0.029 0.000 0.643 256 F HN 0.740 nan 8.300 nan 0.000 0.807 257 D N -2.190 118.333 120.400 0.206 0.000 2.466 257 D HA -0.208 4.435 4.640 0.005 0.000 0.184 257 D C 0.164 176.511 176.300 0.078 0.000 1.519 257 D CA 1.428 55.495 54.000 0.111 0.000 1.769 257 D CB -0.800 40.053 40.800 0.087 0.000 1.391 257 D HN 0.231 nan 8.370 nan 0.000 0.515 258 V N 3.240 123.201 119.914 0.078 0.000 2.470 258 V HA 0.306 4.429 4.120 0.005 0.000 0.276 258 V C -1.948 174.164 176.094 0.030 0.000 1.040 258 V CA -0.769 61.559 62.300 0.048 0.000 1.008 258 V CB 1.047 32.893 31.823 0.039 0.000 0.990 258 V HN 0.025 nan 8.190 nan 0.000 0.477 259 P HA 0.239 nan 4.420 nan 0.000 0.284 259 P C -0.571 176.739 177.300 0.016 0.000 1.343 259 P CA -0.131 62.979 63.100 0.017 0.000 0.826 259 P CB 1.024 32.736 31.700 0.021 0.000 0.956 260 V N 6.923 126.836 119.914 -0.003 0.000 2.498 260 V HA 0.233 4.355 4.120 0.005 0.000 0.279 260 V C -1.953 174.137 176.094 -0.006 0.000 1.048 260 V CA -2.119 60.174 62.300 -0.012 0.000 0.967 260 V CB 0.731 32.525 31.823 -0.048 0.000 0.988 260 V HN 0.414 nan 8.190 nan 0.000 0.473 261 P HA 0.184 nan 4.420 nan 0.000 0.266 261 P C -0.587 176.704 177.300 -0.016 0.000 1.195 261 P CA 0.045 63.176 63.100 0.052 0.000 0.768 261 P CB 0.544 32.360 31.700 0.193 0.000 0.838 262 K N 3.021 123.425 120.400 0.007 0.000 2.482 262 K HA 0.654 4.977 4.320 0.005 0.000 0.257 262 K C -1.315 175.300 176.600 0.024 0.000 0.969 262 K CA -0.688 55.595 56.287 -0.006 0.000 0.842 262 K CB 1.621 34.113 32.500 -0.013 0.000 1.359 262 K HN 0.367 nan 8.250 nan 0.000 0.441 263 I N 0.283 120.874 120.570 0.034 0.000 3.195 263 I HA 0.319 4.492 4.170 0.005 0.000 0.313 263 I C -1.086 175.085 176.117 0.091 0.000 1.237 263 I CA -0.866 60.468 61.300 0.058 0.000 0.963 263 I CB 2.927 40.957 38.000 0.050 0.000 1.278 263 I HN 0.566 nan 8.210 nan 0.000 0.460 264 T N 2.750 117.375 114.554 0.119 0.000 3.170 264 T HA 0.438 4.790 4.350 0.005 0.000 0.315 264 T C -0.898 173.906 174.700 0.173 0.000 0.967 264 T CA -0.495 61.719 62.100 0.189 0.000 1.024 264 T CB 1.515 70.518 68.868 0.225 0.000 1.018 264 T HN 0.420 nan 8.240 nan 0.000 0.449 265 V N 1.658 121.615 119.914 0.072 0.000 2.581 265 V HA 0.853 4.976 4.120 0.005 0.000 0.303 265 V C -2.722 173.291 176.094 -0.134 0.000 1.041 265 V CA -3.150 59.110 62.300 -0.067 0.000 0.907 265 V CB 1.475 33.263 31.823 -0.059 0.000 0.994 265 V HN 0.503 nan 8.190 nan 0.000 0.442 266 P HA 0.198 nan 4.420 nan 0.000 0.268 266 P C -0.993 176.308 177.300 0.001 0.000 1.205 266 P CA 0.174 63.022 63.100 -0.419 0.000 0.771 266 P CB 0.499 31.669 31.700 -0.883 0.000 0.858 267 F N 2.954 122.900 119.950 -0.008 0.000 2.422 267 F HA 0.513 5.043 4.527 0.005 0.000 0.333 267 F C 0.341 176.204 175.800 0.105 0.000 1.095 267 F CA -0.529 57.486 58.000 0.025 0.000 1.038 267 F CB 1.590 40.592 39.000 0.003 0.000 1.156 267 F HN 0.180 nan 8.300 nan 0.000 0.483 268 K N 7.076 127.048 120.400 -0.713 0.000 2.984 268 K HA 0.253 4.576 4.320 0.005 0.000 0.211 268 K C -1.168 174.990 176.600 -0.737 0.000 1.174 268 K CA -0.503 55.448 56.287 -0.560 0.000 0.978 268 K CB 0.929 33.302 32.500 -0.211 0.000 1.212 268 K HN 0.727 nan 8.250 nan 0.000 0.589 269 V N 0.708 119.958 119.914 -1.106 0.000 3.319 269 V HA -0.136 3.987 4.120 0.005 0.000 0.278 269 V C 0.746 176.675 176.094 -0.275 0.000 1.349 269 V CA 1.325 63.301 62.300 -0.539 0.000 1.385 269 V CB -1.201 30.470 31.823 -0.253 0.000 0.773 269 V HN 1.022 nan 8.190 nan 0.000 0.376 270 G N 2.392 111.095 108.800 -0.162 0.000 2.256 270 G HA2 -0.282 3.680 3.960 0.005 0.000 0.272 270 G HA3 -0.282 3.680 3.960 0.005 0.000 0.272 270 G C 0.077 174.920 174.900 -0.095 0.000 1.076 270 G CA 0.479 45.528 45.100 -0.086 0.000 0.882 270 G HN 1.586 nan 8.290 nan 0.000 0.497 271 R N -0.444 119.994 120.500 -0.104 0.000 2.532 271 R HA 0.509 4.852 4.340 0.005 0.000 0.272 271 R C 0.479 176.778 176.300 -0.003 0.000 1.032 271 R CA -0.547 55.522 56.100 -0.052 0.000 1.089 271 R CB 0.446 30.719 30.300 -0.046 0.000 1.098 271 R HN 0.256 nan 8.270 nan 0.000 0.526 272 N N 2.670 121.371 118.700 0.002 0.000 2.415 272 N HA 0.086 4.829 4.740 0.005 0.000 0.246 272 N C 0.504 176.028 175.510 0.023 0.000 1.078 272 N CA -0.185 52.874 53.050 0.015 0.000 0.942 272 N CB 0.573 39.065 38.487 0.008 0.000 1.140 272 N HN 0.561 nan 8.380 nan 0.000 0.501 273 L N 3.439 124.686 121.223 0.040 0.000 2.162 273 L HA 0.066 4.409 4.340 0.005 0.000 0.205 273 L C 2.303 179.175 176.870 0.004 0.000 1.086 273 L CA 0.604 55.466 54.840 0.037 0.000 0.778 273 L CB -0.236 41.862 42.059 0.065 0.000 0.928 273 L HN 0.688 nan 8.230 nan 0.000 0.446 274 A N 0.047 122.867 122.820 -0.000 0.000 1.927 274 A HA -0.280 4.043 4.320 0.005 0.000 0.220 274 A C 2.209 179.785 177.584 -0.013 0.000 1.185 274 A CA 1.889 53.916 52.037 -0.017 0.000 0.639 274 A CB -0.723 18.276 19.000 -0.003 0.000 0.820 274 A HN 0.401 nan 8.150 nan 0.000 0.451 275 I N -0.926 119.648 120.570 0.007 0.000 2.500 275 I HA -0.125 4.048 4.170 0.005 0.000 0.252 275 I C 1.977 178.102 176.117 0.013 0.000 1.142 275 I CA 1.097 62.408 61.300 0.020 0.000 1.451 275 I CB -0.414 37.600 38.000 0.023 0.000 1.093 275 I HN 0.193 nan 8.210 nan 0.000 0.430 276 I N 1.031 121.602 120.570 0.001 0.000 2.202 276 I HA -0.242 3.931 4.170 0.005 0.000 0.242 276 I C 2.413 178.524 176.117 -0.011 0.000 1.091 276 I CA 1.468 62.766 61.300 -0.004 0.000 1.368 276 I CB -0.659 37.337 38.000 -0.007 0.000 1.058 276 I HN 0.087 nan 8.210 nan 0.000 0.410 277 I N 0.130 120.681 120.570 -0.031 0.000 2.226 277 I HA -0.283 3.890 4.170 0.005 0.000 0.245 277 I C 2.414 178.495 176.117 -0.060 0.000 1.100 277 I CA 1.290 62.555 61.300 -0.059 0.000 1.374 277 I CB -0.324 37.621 38.000 -0.093 0.000 1.057 277 I HN 0.261 nan 8.210 nan 0.000 0.413 278 E N 0.022 120.191 120.200 -0.051 0.000 2.058 278 E HA -0.207 4.145 4.350 0.005 0.000 0.194 278 E C 2.327 178.985 176.600 0.096 0.000 0.997 278 E CA 1.723 58.130 56.400 0.012 0.000 0.801 278 E CB -0.069 29.677 29.700 0.078 0.000 0.746 278 E HN 0.289 nan 8.360 nan 0.000 0.450 279 V N 1.243 121.194 119.914 0.061 0.000 2.358 279 V HA -0.264 3.859 4.120 0.005 0.000 0.246 279 V C 2.308 178.432 176.094 0.050 0.000 1.047 279 V CA 1.671 64.002 62.300 0.052 0.000 1.035 279 V CB -0.804 31.036 31.823 0.029 0.000 0.658 279 V HN 0.317 nan 8.190 nan 0.000 0.452 280 A N 0.443 123.282 122.820 0.033 0.000 1.873 280 A HA -0.228 4.095 4.320 0.005 0.000 0.218 280 A C 2.490 180.123 177.584 0.080 0.000 1.193 280 A CA 2.597 54.660 52.037 0.043 0.000 0.629 280 A CB -1.069 17.937 19.000 0.010 0.000 0.826 280 A HN 0.596 nan 8.150 nan 0.000 0.447 281 A N -0.656 122.198 122.820 0.057 0.000 1.873 281 A HA -0.241 4.081 4.320 0.005 0.000 0.218 281 A C 2.325 180.010 177.584 0.167 0.000 1.193 281 A CA 2.237 54.332 52.037 0.096 0.000 0.629 281 A CB -0.664 18.375 19.000 0.065 0.000 0.826 281 A HN 0.564 nan 8.150 nan 0.000 0.447 282 M N -0.905 118.772 119.600 0.128 0.000 2.080 282 M HA -0.187 4.296 4.480 0.005 0.000 0.260 282 M C 2.206 178.542 176.300 0.059 0.000 1.068 282 M CA 1.881 57.212 55.300 0.051 0.000 1.109 282 M CB -0.586 31.994 32.600 -0.033 0.000 1.342 282 M HN 0.619 nan 8.290 nan 0.000 0.405 283 N N -0.161 118.584 118.700 0.075 0.000 2.364 283 N HA -0.161 4.582 4.740 0.005 0.000 0.183 283 N C 1.650 177.225 175.510 0.108 0.000 1.022 283 N CA 0.863 53.955 53.050 0.070 0.000 0.883 283 N CB 0.099 38.624 38.487 0.063 0.000 0.965 283 N HN 0.237 nan 8.380 nan 0.000 0.438 284 F N 1.889 121.848 119.950 0.014 0.000 2.234 284 F HA -0.005 4.526 4.527 0.006 0.000 0.296 284 F C 2.599 178.414 175.800 0.025 0.000 1.089 284 F CA 0.842 58.853 58.000 0.018 0.000 1.343 284 F CB -0.180 38.829 39.000 0.014 0.000 1.040 284 F HN -0.111 nan 8.300 nan 0.000 0.498 285 R N 0.752 121.336 120.500 0.141 0.000 2.092 285 R HA -0.047 4.295 4.340 0.005 0.000 0.231 285 R C 2.277 178.561 176.300 -0.027 0.000 1.119 285 R CA 1.397 57.520 56.100 0.039 0.000 0.970 285 R CB -0.748 29.617 30.300 0.108 0.000 0.864 285 R HN 0.300 nan 8.270 nan 0.000 0.440 286 A N 1.557 124.375 122.820 -0.004 0.000 1.841 286 A HA -0.215 4.108 4.320 0.005 0.000 0.216 286 A C 1.994 179.625 177.584 0.078 0.000 1.199 286 A CA 1.948 54.008 52.037 0.037 0.000 0.621 286 A CB -0.665 18.342 19.000 0.012 0.000 0.835 286 A HN 0.418 nan 8.150 nan 0.000 0.445 287 K N 0.096 120.490 120.400 -0.010 0.000 2.032 287 K HA -0.232 4.090 4.320 0.005 0.000 0.218 287 K C 2.399 178.921 176.600 -0.130 0.000 1.054 287 K CA 2.120 58.367 56.287 -0.066 0.000 0.941 287 K CB -0.480 31.955 32.500 -0.110 0.000 0.720 287 K HN 0.701 nan 8.250 nan 0.000 0.449 288 S N 0.679 116.223 115.700 -0.259 0.000 2.420 288 S HA -0.161 4.312 4.470 0.005 0.000 0.237 288 S C 1.827 176.366 174.600 -0.101 0.000 1.023 288 S CA 1.362 59.413 58.200 -0.248 0.000 0.991 288 S CB -0.225 62.752 63.200 -0.372 0.000 0.792 288 S HN 0.255 nan 8.310 nan 0.000 0.488 289 M N 0.505 120.091 119.600 -0.023 0.000 2.495 289 M HA 0.283 4.766 4.480 0.005 0.000 0.237 289 M C 1.387 177.679 176.300 -0.013 0.000 1.131 289 M CA 0.591 55.922 55.300 0.051 0.000 1.032 289 M CB 0.547 33.250 32.600 0.173 0.000 1.513 289 M HN 0.616 nan 8.290 nan 0.000 0.488 290 G N 0.229 108.986 108.800 -0.071 0.000 2.134 290 G HA2 -0.239 3.724 3.960 0.005 0.000 0.209 290 G HA3 -0.239 3.724 3.960 0.005 0.000 0.209 290 G C -0.637 174.060 174.900 -0.338 0.000 0.993 290 G CA -0.620 44.350 45.100 -0.217 0.000 0.669 290 G HN 0.448 nan 8.290 nan 0.000 0.519 291 Y N 0.650 120.926 120.300 -0.040 0.000 2.402 291 Y HA 0.561 5.114 4.550 0.005 0.000 0.332 291 Y C 0.629 176.514 175.900 -0.025 0.000 0.960 291 Y CA -1.165 56.919 58.100 -0.026 0.000 1.228 291 Y CB 1.686 40.131 38.460 -0.025 0.000 1.120 291 Y HN 0.086 nan 8.280 nan 0.000 0.491 292 D N 2.491 122.945 120.400 0.091 0.000 2.398 292 D HA 0.148 4.791 4.640 0.005 0.000 0.210 292 D C 1.722 178.062 176.300 0.066 0.000 1.094 292 D CA 0.850 54.883 54.000 0.054 0.000 0.839 292 D CB 0.516 41.327 40.800 0.019 0.000 0.963 292 D HN 0.724 nan 8.370 nan 0.000 0.506 293 A N -0.185 122.686 122.820 0.084 0.000 1.481 293 A HA -0.450 3.873 4.320 0.005 0.000 0.234 293 A C 2.135 179.779 177.584 0.099 0.000 1.366 293 A CA 3.133 55.218 52.037 0.078 0.000 1.095 293 A CB -2.060 16.966 19.000 0.044 0.000 1.465 293 A HN 0.396 nan 8.150 nan 0.000 0.718 294 T N 0.101 114.703 114.554 0.079 0.000 2.580 294 T HA -0.219 4.134 4.350 0.005 0.000 0.265 294 T C 1.762 176.560 174.700 0.164 0.000 1.063 294 T CA 1.889 64.059 62.100 0.116 0.000 1.170 294 T CB -0.372 68.540 68.868 0.075 0.000 0.863 294 T HN 0.740 nan 8.240 nan 0.000 0.418 295 K N 0.579 121.039 120.400 0.099 0.000 2.103 295 K HA -0.096 4.227 4.320 0.005 0.000 0.207 295 K C 2.619 179.270 176.600 0.084 0.000 1.048 295 K CA 1.508 57.839 56.287 0.073 0.000 0.930 295 K CB -0.515 32.005 32.500 0.034 0.000 0.716 295 K HN 0.282 nan 8.250 nan 0.000 0.444 296 T N 1.023 115.642 114.554 0.107 0.000 2.788 296 T HA -0.146 4.207 4.350 0.005 0.000 0.268 296 T C 1.432 176.217 174.700 0.140 0.000 1.044 296 T CA 1.229 63.393 62.100 0.107 0.000 1.139 296 T CB -0.240 68.695 68.868 0.112 0.000 0.867 296 T HN 0.266 nan 8.240 nan 0.000 0.454 297 F N 1.707 121.669 119.950 0.020 0.000 2.187 297 F HA 0.058 4.588 4.527 0.005 0.000 0.295 297 F C 2.201 178.008 175.800 0.012 0.000 1.091 297 F CA 1.036 59.047 58.000 0.019 0.000 1.308 297 F CB -0.152 38.859 39.000 0.018 0.000 1.030 297 F HN 0.105 nan 8.300 nan 0.000 0.487 298 E N 0.399 120.585 120.200 -0.023 0.000 2.085 298 E HA -0.238 4.115 4.350 0.005 0.000 0.194 298 E C 2.090 178.589 176.600 -0.168 0.000 0.994 298 E CA 1.206 57.519 56.400 -0.146 0.000 0.801 298 E CB -0.192 29.505 29.700 -0.005 0.000 0.743 298 E HN 0.147 nan 8.360 nan 0.000 0.453 299 K N 0.721 121.073 120.400 -0.079 0.000 2.147 299 K HA -0.101 4.222 4.320 0.005 0.000 0.205 299 K C 0.548 177.097 176.600 -0.086 0.000 1.049 299 K CA 1.139 57.390 56.287 -0.061 0.000 0.936 299 K CB -0.062 32.437 32.500 -0.003 0.000 0.722 299 K HN 0.109 nan 8.250 nan 0.000 0.446 300 N N 0.205 118.849 118.700 -0.093 0.000 2.235 300 N HA 0.008 4.751 4.740 0.005 0.000 0.231 300 N C 0.766 176.168 175.510 -0.181 0.000 1.177 300 N CA -0.166 52.859 53.050 -0.042 0.000 0.874 300 N CB 0.524 39.086 38.487 0.125 0.000 1.097 300 N HN -0.072 nan 8.380 nan 0.000 0.518 301 L N 0.862 121.874 121.223 -0.352 0.000 2.013 301 L HA -0.148 4.195 4.340 0.005 0.000 0.212 301 L C 1.448 178.177 176.870 -0.235 0.000 1.073 301 L CA 1.885 56.473 54.840 -0.420 0.000 0.753 301 L CB -0.497 41.272 42.059 -0.483 0.000 0.890 301 L HN 0.240 nan 8.230 nan 0.000 0.432 302 N N -1.214 117.335 118.700 -0.251 0.000 2.106 302 N HA -0.173 4.570 4.740 0.005 0.000 0.188 302 N C 1.830 177.262 175.510 -0.131 0.000 1.029 302 N CA 1.465 54.389 53.050 -0.209 0.000 0.848 302 N CB -0.568 37.763 38.487 -0.260 0.000 1.007 302 N HN 0.505 nan 8.380 nan 0.000 0.423 303 H N 0.902 119.950 119.070 -0.036 0.000 2.353 303 H HA -0.093 4.465 4.556 0.005 0.000 0.298 303 H C 2.249 177.590 175.328 0.023 0.000 1.103 303 H CA 0.757 56.803 56.048 -0.003 0.000 1.293 303 H CB -0.580 29.176 29.762 -0.009 0.000 1.372 303 H HN 0.190 nan 8.280 nan 0.000 0.501 304 L N 0.489 121.776 121.223 0.107 0.000 1.988 304 L HA -0.108 4.235 4.340 0.005 0.000 0.207 304 L C 2.396 179.321 176.870 0.091 0.000 1.071 304 L CA 1.080 55.970 54.840 0.084 0.000 0.744 304 L CB -0.440 41.642 42.059 0.039 0.000 0.893 304 L HN 0.052 nan 8.230 nan 0.000 0.433 305 I N -0.027 120.563 120.570 0.034 0.000 2.143 305 I HA -0.406 3.767 4.170 0.005 0.000 0.245 305 I C 2.418 178.567 176.117 0.054 0.000 1.068 305 I CA 1.927 63.247 61.300 0.033 0.000 1.326 305 I CB -0.668 37.328 38.000 -0.007 0.000 1.028 305 I HN 0.410 nan 8.210 nan 0.000 0.412 306 E N -0.371 119.866 120.200 0.063 0.000 2.085 306 E HA -0.272 4.081 4.350 0.005 0.000 0.194 306 E C 2.220 178.871 176.600 0.085 0.000 0.994 306 E CA 1.254 57.696 56.400 0.069 0.000 0.801 306 E CB -0.250 29.502 29.700 0.087 0.000 0.743 306 E HN 0.556 nan 8.360 nan 0.000 0.453 307 H N 0.601 119.694 119.070 0.037 0.000 2.395 307 H HA -0.054 4.505 4.556 0.005 0.000 0.299 307 H C 1.790 177.134 175.328 0.027 0.000 1.070 307 H CA 1.120 57.187 56.048 0.031 0.000 1.356 307 H CB 0.289 30.073 29.762 0.036 0.000 1.401 307 H HN 0.054 nan 8.280 nan 0.000 0.524 308 N N 1.105 119.909 118.700 0.174 0.000 1.997 308 N HA -0.173 4.570 4.740 0.005 0.000 0.198 308 N C 1.864 177.402 175.510 0.047 0.000 1.070 308 N CA 1.477 54.592 53.050 0.109 0.000 0.864 308 N CB -0.638 37.900 38.487 0.086 0.000 1.066 308 N HN 0.436 nan 8.380 nan 0.000 0.425 309 E N 0.540 120.760 120.200 0.032 0.000 2.200 309 E HA -0.260 4.093 4.350 0.005 0.000 0.211 309 E C 1.008 177.602 176.600 -0.009 0.000 1.048 309 E CA 0.962 57.368 56.400 0.011 0.000 0.851 309 E CB -0.273 29.432 29.700 0.009 0.000 0.747 309 E HN 0.493 nan 8.360 nan 0.000 0.462 310 E N 0.868 121.048 120.200 -0.033 0.000 2.453 310 E HA -0.075 4.278 4.350 0.005 0.000 0.207 310 E C -0.446 176.116 176.600 -0.064 0.000 1.212 310 E CA 0.103 56.460 56.400 -0.073 0.000 0.959 310 E CB -0.173 29.434 29.700 -0.154 0.000 0.957 310 E HN 0.036 nan 8.360 nan 0.000 0.540 311 T N 1.347 115.886 114.554 -0.025 0.000 3.781 311 T HA 0.085 4.438 4.350 0.005 0.000 0.286 311 T C -0.405 174.289 174.700 -0.010 0.000 1.277 311 T CA -0.035 62.059 62.100 -0.009 0.000 1.136 311 T CB 0.104 68.978 68.868 0.011 0.000 1.202 311 T HN 0.180 nan 8.240 nan 0.000 0.884 312 D N 0.000 120.390 120.400 -0.017 0.000 6.856 312 D HA 0.000 4.643 4.640 0.005 0.000 0.175 312 D CA 0.000 53.992 54.000 -0.013 0.000 0.868 312 D CB 0.000 40.791 40.800 -0.014 0.000 0.688 312 D HN 0.000 nan 8.370 nan 0.000 0.683