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 1xls_1_F DATA FIRST_RESID 117 DATA SEQUENCE NQQQKELVQI LLGAHTRHVG PLFDQFVQFR PPAYLFMHHR PFQPRGPVLP DATA SEQUENCE LLTHFADINT FMVQQIIKFT KDLPLFRSLT MEDQISLLKG AAVEILHISL DATA SEQUENCE NTTFCLQTEN FFCGPLCYKM EDAVHAGFQY EFLESILHFH KNLKGLHLQE DATA SEQUENCE PEYVLMAATA LFSPDRPGVT QREEIDQLQE EMALILNNHI MEQQSRLQSR DATA SEQUENCE FLYAKLMGLL ADLRSINNAY SYELQRLEEL SAMTPLLGEI CS 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 117 N HA 0.000 nan 4.740 nan 0.000 0.220 117 N C 0.000 175.518 175.510 0.013 0.000 1.280 117 N CA 0.000 53.056 53.050 0.009 0.000 0.885 117 N CB 0.000 38.490 38.487 0.004 0.000 1.341 118 Q N -0.543 119.264 119.800 0.011 0.000 2.581 118 Q HA 0.201 4.542 4.340 0.001 0.000 0.222 118 Q C 1.606 177.614 176.000 0.014 0.000 0.904 118 Q CA 0.186 55.997 55.803 0.013 0.000 0.923 118 Q CB 0.142 28.885 28.738 0.009 0.000 1.117 118 Q HN 0.560 nan 8.270 nan 0.000 0.618 119 Q N 0.271 120.077 119.800 0.009 0.000 2.234 119 Q HA -0.205 4.135 4.340 0.001 0.000 0.206 119 Q C 1.930 177.936 176.000 0.011 0.000 0.980 119 Q CA 1.584 57.391 55.803 0.007 0.000 0.869 119 Q CB 0.215 28.953 28.738 0.001 0.000 0.912 119 Q HN 0.463 nan 8.270 nan 0.000 0.436 120 Q N 0.009 119.818 119.800 0.014 0.000 1.990 120 Q HA -0.150 4.191 4.340 0.001 0.000 0.200 120 Q C 1.913 177.931 176.000 0.029 0.000 0.980 120 Q CA 1.342 57.157 55.803 0.021 0.000 0.832 120 Q CB -0.017 28.737 28.738 0.027 0.000 0.897 120 Q HN 0.257 nan 8.270 nan 0.000 0.427 121 K N 0.797 121.218 120.400 0.035 0.000 2.228 121 K HA -0.228 4.093 4.320 0.001 0.000 0.205 121 K C 1.849 178.469 176.600 0.033 0.000 1.045 121 K CA 1.328 57.640 56.287 0.041 0.000 0.931 121 K CB -0.050 32.474 32.500 0.040 0.000 0.727 121 K HN 0.274 nan 8.250 nan 0.000 0.458 122 E N 0.773 120.988 120.200 0.026 0.000 2.051 122 E HA -0.072 4.279 4.350 0.001 0.000 0.189 122 E C 2.009 178.624 176.600 0.025 0.000 0.979 122 E CA 0.387 56.801 56.400 0.023 0.000 0.803 122 E CB 0.056 29.767 29.700 0.017 0.000 0.761 122 E HN 0.211 nan 8.360 nan 0.000 0.451 123 L N 0.727 121.964 121.223 0.023 0.000 1.994 123 L HA -0.195 4.145 4.340 0.001 0.000 0.208 123 L C 2.326 179.218 176.870 0.037 0.000 1.071 123 L CA 1.093 55.949 54.840 0.026 0.000 0.745 123 L CB -0.177 41.892 42.059 0.017 0.000 0.892 123 L HN 0.075 nan 8.230 nan 0.000 0.431 124 V N 0.182 120.116 119.914 0.033 0.000 2.332 124 V HA -0.372 3.749 4.120 0.001 0.000 0.248 124 V C 2.508 178.624 176.094 0.036 0.000 1.055 124 V CA 2.247 64.563 62.300 0.027 0.000 1.038 124 V CB -0.790 31.035 31.823 0.003 0.000 0.651 124 V HN 0.659 nan 8.190 nan 0.000 0.450 125 Q N -0.272 119.550 119.800 0.036 0.000 2.061 125 Q HA -0.254 4.087 4.340 0.001 0.000 0.204 125 Q C 2.246 178.275 176.000 0.047 0.000 0.984 125 Q CA 2.274 58.101 55.803 0.040 0.000 0.846 125 Q CB -0.244 28.514 28.738 0.034 0.000 0.902 125 Q HN 0.485 nan 8.270 nan 0.000 0.421 126 I N 1.216 121.812 120.570 0.044 0.000 2.091 126 I HA -0.320 3.851 4.170 0.001 0.000 0.239 126 I C 2.417 178.572 176.117 0.064 0.000 1.061 126 I CA 1.285 62.611 61.300 0.044 0.000 1.317 126 I CB -0.757 37.264 38.000 0.035 0.000 1.031 126 I HN 0.273 nan 8.210 nan 0.000 0.401 127 L N -0.805 120.467 121.223 0.081 0.000 1.944 127 L HA -0.290 4.051 4.340 0.001 0.000 0.218 127 L C 2.565 179.563 176.870 0.213 0.000 1.075 127 L CA 1.537 56.463 54.840 0.144 0.000 0.767 127 L CB -0.839 41.314 42.059 0.156 0.000 0.890 127 L HN 0.222 nan 8.230 nan 0.000 0.434 128 L N -0.433 120.875 121.223 0.142 0.000 2.085 128 L HA -0.296 4.045 4.340 0.001 0.000 0.218 128 L C 2.453 179.421 176.870 0.165 0.000 1.080 128 L CA 1.695 56.612 54.840 0.128 0.000 0.776 128 L CB -0.939 41.158 42.059 0.063 0.000 0.891 128 L HN 0.468 nan 8.230 nan 0.000 0.437 129 G N -1.582 107.292 108.800 0.123 0.000 2.404 129 G HA2 -0.206 3.754 3.960 0.001 0.000 0.214 129 G HA3 -0.206 3.754 3.960 0.001 0.000 0.214 129 G C 1.702 176.663 174.900 0.103 0.000 1.189 129 G CA 0.696 45.849 45.100 0.089 0.000 0.789 129 G HN 0.511 nan 8.290 nan 0.000 0.533 130 A N 0.218 123.116 122.820 0.131 0.000 1.927 130 A HA -0.238 4.083 4.320 0.001 0.000 0.220 130 A C 2.175 179.993 177.584 0.390 0.000 1.185 130 A CA 2.188 54.322 52.037 0.161 0.000 0.639 130 A CB -0.953 18.077 19.000 0.050 0.000 0.820 130 A HN 0.539 nan 8.150 nan 0.000 0.451 131 H N 0.531 119.867 119.070 0.442 0.000 2.256 131 H HA -0.132 4.425 4.556 0.001 0.000 0.299 131 H C 2.395 177.763 175.328 0.065 0.000 1.071 131 H CA 2.748 58.944 56.048 0.245 0.000 1.280 131 H CB -0.566 29.286 29.762 0.150 0.000 1.370 131 H HN 0.564 nan 8.280 nan 0.000 0.490 132 T N -0.851 113.858 114.554 0.257 0.000 2.897 132 T HA -0.153 4.198 4.350 0.001 0.000 0.271 132 T C 2.132 176.840 174.700 0.013 0.000 1.084 132 T CA 1.510 63.697 62.100 0.144 0.000 1.123 132 T CB -0.219 68.725 68.868 0.126 0.000 0.865 132 T HN 0.314 nan 8.240 nan 0.000 0.496 133 R N 0.052 120.522 120.500 -0.050 0.000 2.112 133 R HA 0.053 4.394 4.340 0.001 0.000 0.216 133 R C 1.895 178.080 176.300 -0.193 0.000 1.080 133 R CA 0.981 56.978 56.100 -0.173 0.000 0.996 133 R CB -0.050 30.053 30.300 -0.328 0.000 0.902 133 R HN 0.634 nan 8.270 nan 0.000 0.449 134 H N -1.325 117.732 119.070 -0.021 0.000 2.681 134 H HA 0.045 4.602 4.556 0.001 0.000 0.268 134 H C 1.683 176.866 175.328 -0.242 0.000 0.967 134 H CA 0.625 56.624 56.048 -0.080 0.000 1.233 134 H CB 1.139 30.907 29.762 0.009 0.000 1.445 134 H HN 0.153 nan 8.280 nan 0.000 0.494 135 V N -2.602 117.140 119.914 -0.286 0.000 3.090 135 V HA 0.367 4.488 4.120 0.001 0.000 0.237 135 V C 2.220 178.060 176.094 -0.425 0.000 1.209 135 V CA 0.965 62.964 62.300 -0.502 0.000 1.209 135 V CB -0.239 31.129 31.823 -0.757 0.000 0.971 135 V HN 0.321 nan 8.190 nan 0.000 0.477 136 G N 2.383 110.978 108.800 -0.342 0.000 2.606 136 G HA2 -0.228 3.733 3.960 0.001 0.000 0.221 136 G HA3 -0.228 3.733 3.960 0.001 0.000 0.221 136 G C 0.155 175.084 174.900 0.048 0.000 1.152 136 G CA 1.771 46.867 45.100 -0.006 0.000 0.765 136 G HN 0.671 nan 8.290 nan 0.000 0.595 137 P HA 0.179 nan 4.420 nan 0.000 0.266 137 P C 1.592 178.835 177.300 -0.095 0.000 1.381 137 P CA 0.016 63.113 63.100 -0.005 0.000 0.940 137 P CB 0.153 31.867 31.700 0.023 0.000 1.435 138 L N -4.046 116.971 121.223 -0.344 0.000 2.201 138 L HA 0.024 4.364 4.340 0.001 0.000 0.212 138 L C 2.040 178.595 176.870 -0.524 0.000 1.105 138 L CA 1.533 56.150 54.840 -0.372 0.000 0.775 138 L CB -2.433 39.212 42.059 -0.690 0.000 0.913 138 L HN -0.238 nan 8.230 nan 0.000 0.440 139 F N 0.843 120.546 119.950 -0.411 0.000 2.146 139 F HA -0.091 4.436 4.527 0.001 0.000 0.298 139 F C 2.223 177.687 175.800 -0.560 0.000 1.096 139 F CA 1.179 58.650 58.000 -0.881 0.000 1.275 139 F CB -0.774 37.959 39.000 -0.446 0.000 1.008 139 F HN 0.093 nan 8.300 nan 0.000 0.480 140 D N -0.242 120.135 120.400 -0.038 0.000 2.218 140 D HA -0.125 4.516 4.640 0.001 0.000 0.204 140 D C 1.901 178.242 176.300 0.069 0.000 0.976 140 D CA 0.870 54.896 54.000 0.044 0.000 0.853 140 D CB -0.362 40.480 40.800 0.070 0.000 0.939 140 D HN 0.257 nan 8.370 nan 0.000 0.481 141 Q N -0.417 119.434 119.800 0.086 0.000 2.415 141 Q HA 0.016 4.357 4.340 0.001 0.000 0.206 141 Q C 1.296 177.496 176.000 0.334 0.000 0.946 141 Q CA -0.026 55.872 55.803 0.159 0.000 0.951 141 Q CB -0.142 28.728 28.738 0.219 0.000 1.026 141 Q HN 0.322 nan 8.270 nan 0.000 0.510 142 F N 0.434 120.532 119.950 0.246 0.000 2.293 142 F HA -0.130 4.397 4.527 0.001 0.000 0.300 142 F C 2.257 178.227 175.800 0.283 0.000 1.086 142 F CA 0.597 58.799 58.000 0.336 0.000 1.375 142 F CB -1.231 37.982 39.000 0.355 0.000 1.045 142 F HN 0.010 nan 8.300 nan 0.000 0.516 143 V N -1.673 118.430 119.914 0.315 0.000 3.026 143 V HA -0.218 3.903 4.120 0.001 0.000 0.265 143 V C 1.693 177.793 176.094 0.009 0.000 1.121 143 V CA 1.375 63.782 62.300 0.178 0.000 1.142 143 V CB -1.138 30.799 31.823 0.189 0.000 0.730 143 V HN 0.354 nan 8.190 nan 0.000 0.503 144 Q N -0.274 119.388 119.800 -0.231 0.000 2.435 144 Q HA 0.147 4.487 4.340 0.001 0.000 0.207 144 Q C 0.467 175.933 176.000 -0.891 0.000 0.956 144 Q CA 0.969 56.359 55.803 -0.688 0.000 0.917 144 Q CB 0.030 28.040 28.738 -1.213 0.000 0.997 144 Q HN 0.815 nan 8.270 nan 0.000 0.497 145 F N 0.445 120.405 119.950 0.017 0.000 2.942 145 F HA 0.322 4.849 4.527 0.001 0.000 0.324 145 F C -0.331 175.575 175.800 0.176 0.000 1.265 145 F CA -0.829 57.191 58.000 0.033 0.000 1.255 145 F CB 0.283 39.218 39.000 -0.109 0.000 1.048 145 F HN -0.190 nan 8.300 nan 0.000 0.512 146 R N -0.441 120.145 120.500 0.144 0.000 3.188 146 R HA -0.174 4.167 4.340 0.001 0.000 0.247 146 R C -2.894 173.373 176.300 -0.055 0.000 0.918 146 R CA 0.065 56.211 56.100 0.076 0.000 0.629 146 R CB -2.225 28.124 30.300 0.082 0.000 1.087 146 R HN 0.221 nan 8.270 nan 0.000 0.462 147 P HA 0.173 nan 4.420 nan 0.000 0.276 147 P C -2.174 174.854 177.300 -0.452 0.000 1.235 147 P CA -1.501 61.077 63.100 -0.870 0.000 0.772 147 P CB 0.901 32.121 31.700 -0.800 0.000 0.871 148 P HA -0.029 nan 4.420 nan 0.000 0.265 148 P C 1.132 178.273 177.300 -0.266 0.000 1.193 148 P CA 0.303 63.215 63.100 -0.313 0.000 0.765 148 P CB 0.266 31.705 31.700 -0.435 0.000 0.823 149 A N 4.436 127.296 122.820 0.066 0.000 1.929 149 A HA -0.300 4.021 4.320 0.001 0.000 0.221 149 A C 1.838 179.568 177.584 0.242 0.000 1.211 149 A CA 2.573 54.745 52.037 0.226 0.000 0.657 149 A CB -2.101 17.017 19.000 0.196 0.000 0.827 149 A HN 0.743 nan 8.150 nan 0.000 0.462 150 Y N -1.358 118.990 120.300 0.080 0.000 2.139 150 Y HA -0.182 4.369 4.550 0.001 0.000 0.282 150 Y C 1.658 177.536 175.900 -0.037 0.000 1.179 150 Y CA 0.751 58.879 58.100 0.047 0.000 1.161 150 Y CB -1.424 37.061 38.460 0.041 0.000 0.970 150 Y HN 0.125 nan 8.280 nan 0.000 0.511 151 L N -0.232 120.728 121.223 -0.438 0.000 2.468 151 L HA -0.218 4.122 4.340 0.001 0.000 0.225 151 L C 1.766 178.337 176.870 -0.498 0.000 1.139 151 L CA 1.180 55.679 54.840 -0.569 0.000 0.792 151 L CB -1.718 39.795 42.059 -0.910 0.000 0.916 151 L HN 0.312 nan 8.230 nan 0.000 0.446 152 F N -2.269 117.554 119.950 -0.211 0.000 2.743 152 F HA 0.078 4.606 4.527 0.001 0.000 0.297 152 F C 1.557 177.198 175.800 -0.266 0.000 1.131 152 F CA -0.055 57.834 58.000 -0.185 0.000 1.426 152 F CB -0.095 38.832 39.000 -0.122 0.000 1.116 152 F HN -0.031 nan 8.300 nan 0.000 0.583 153 M N -0.928 118.633 119.600 -0.064 0.000 2.369 153 M HA 0.224 4.704 4.480 0.001 0.000 0.291 153 M C 0.738 176.879 176.300 -0.265 0.000 1.178 153 M CA -0.294 54.912 55.300 -0.156 0.000 0.996 153 M CB 0.619 33.245 32.600 0.043 0.000 1.472 153 M HN -0.061 nan 8.290 nan 0.000 0.496 154 H N -1.392 117.737 119.070 0.098 0.000 2.986 154 H HA 0.335 4.892 4.556 0.001 0.000 0.267 154 H C -0.474 174.911 175.328 0.095 0.000 1.072 154 H CA 0.318 56.404 56.048 0.063 0.000 1.202 154 H CB 0.401 30.172 29.762 0.015 0.000 1.535 154 H HN 0.577 nan 8.280 nan 0.000 0.522 155 H N 0.539 119.706 119.070 0.162 0.000 2.934 155 H HA 0.296 4.852 4.556 0.001 0.000 0.340 155 H C 0.060 175.449 175.328 0.102 0.000 1.008 155 H CA -0.701 55.423 56.048 0.126 0.000 1.317 155 H CB 2.190 32.019 29.762 0.112 0.000 1.670 155 H HN -0.068 nan 8.280 nan 0.000 0.516 156 R N 1.883 122.504 120.500 0.202 0.000 0.725 156 R HA 0.202 4.543 4.340 0.001 0.000 0.054 156 R C -1.417 174.933 176.300 0.083 0.000 0.611 156 R CA -0.292 55.891 56.100 0.139 0.000 2.152 156 R CB -0.947 29.427 30.300 0.124 0.000 0.594 156 R HN 0.491 nan 8.270 nan 0.000 0.790 157 P HA 0.209 nan 4.420 nan 0.000 0.277 157 P C -1.066 176.258 177.300 0.040 0.000 1.271 157 P CA -0.189 62.930 63.100 0.032 0.000 0.795 157 P CB 0.597 32.292 31.700 -0.008 0.000 1.101 158 F N -0.359 119.482 119.950 -0.182 0.000 2.594 158 F HA 0.286 4.814 4.527 0.001 0.000 0.335 158 F C -0.102 175.562 175.800 -0.226 0.000 1.058 158 F CA -0.940 56.881 58.000 -0.298 0.000 0.981 158 F CB 1.638 40.340 39.000 -0.498 0.000 1.289 158 F HN 0.132 nan 8.300 nan 0.000 0.490 159 Q N 4.603 123.408 119.800 -1.659 0.000 2.293 159 Q HA 0.191 4.532 4.340 0.001 0.000 0.263 159 Q C -1.776 173.740 176.000 -0.807 0.000 1.002 159 Q CA -1.806 53.338 55.803 -1.098 0.000 0.910 159 Q CB 1.046 29.186 28.738 -0.997 0.000 1.185 159 Q HN 0.395 nan 8.270 nan 0.000 0.401 160 P HA -0.126 nan 4.420 nan 0.000 0.225 160 P C 0.777 178.056 177.300 -0.035 0.000 1.148 160 P CA 1.002 64.025 63.100 -0.128 0.000 0.779 160 P CB 0.560 32.208 31.700 -0.087 0.000 0.780 161 R N 0.276 120.717 120.500 -0.098 0.000 2.404 161 R HA 0.271 4.611 4.340 0.001 0.000 0.237 161 R C 1.035 177.343 176.300 0.013 0.000 0.907 161 R CA 0.052 56.143 56.100 -0.015 0.000 1.063 161 R CB -0.751 29.527 30.300 -0.038 0.000 1.134 161 R HN 0.001 nan 8.270 nan 0.000 0.529 162 G N 3.505 112.235 108.800 -0.115 0.000 2.150 162 G HA2 0.002 3.963 3.960 0.001 0.000 0.250 162 G HA3 0.002 3.963 3.960 0.001 0.000 0.250 162 G C -1.962 173.147 174.900 0.349 0.000 1.179 162 G CA -0.566 44.539 45.100 0.008 0.000 0.934 162 G HN 0.189 nan 8.290 nan 0.000 0.453 163 P HA -0.118 nan 4.420 nan 0.000 0.257 163 P C 0.917 178.356 177.300 0.232 0.000 1.162 163 P CA 0.037 63.255 63.100 0.197 0.000 0.762 163 P CB 1.205 32.994 31.700 0.148 0.000 0.753 164 V N 4.820 124.800 119.914 0.110 0.000 2.878 164 V HA -0.159 3.962 4.120 0.001 0.000 0.250 164 V C 2.196 178.295 176.094 0.009 0.000 1.075 164 V CA 0.961 63.242 62.300 -0.031 0.000 1.096 164 V CB -0.884 30.825 31.823 -0.191 0.000 0.724 164 V HN 0.349 nan 8.190 nan 0.000 0.467 165 L N 1.425 122.667 121.223 0.030 0.000 2.034 165 L HA -0.119 4.222 4.340 0.001 0.000 0.217 165 L C -0.135 176.770 176.870 0.058 0.000 1.077 165 L CA 2.993 57.853 54.840 0.032 0.000 0.769 165 L CB -1.662 40.418 42.059 0.035 0.000 0.890 165 L HN 0.296 nan 8.230 nan 0.000 0.435 166 P HA -0.176 nan 4.420 nan 0.000 0.215 166 P C 1.904 179.252 177.300 0.080 0.000 1.157 166 P CA 1.202 64.351 63.100 0.082 0.000 0.868 166 P CB -0.110 31.651 31.700 0.101 0.000 0.788 167 L N -0.895 120.380 121.223 0.087 0.000 2.017 167 L HA -0.144 4.197 4.340 0.001 0.000 0.208 167 L C 2.246 179.260 176.870 0.241 0.000 1.073 167 L CA 1.730 56.629 54.840 0.098 0.000 0.745 167 L CB -1.409 40.743 42.059 0.154 0.000 0.894 167 L HN -0.097 nan 8.230 nan 0.000 0.432 168 L N -1.164 120.188 121.223 0.216 0.000 1.989 168 L HA -0.272 4.069 4.340 0.001 0.000 0.211 168 L C 2.354 179.349 176.870 0.208 0.000 1.071 168 L CA 2.258 57.239 54.840 0.236 0.000 0.749 168 L CB -0.661 41.414 42.059 0.026 0.000 0.890 168 L HN 0.350 nan 8.230 nan 0.000 0.431 169 T N -1.869 112.757 114.554 0.121 0.000 2.699 169 T HA -0.303 4.047 4.350 0.001 0.000 0.268 169 T C 1.682 176.433 174.700 0.085 0.000 1.036 169 T CA 1.869 64.022 62.100 0.088 0.000 1.147 169 T CB -0.391 68.522 68.868 0.075 0.000 0.862 169 T HN 0.500 nan 8.240 nan 0.000 0.446 170 H N 0.156 119.209 119.070 -0.027 0.000 2.321 170 H HA -0.014 4.542 4.556 0.001 0.000 0.300 170 H C 1.835 177.047 175.328 -0.192 0.000 1.087 170 H CA 1.496 57.465 56.048 -0.131 0.000 1.319 170 H CB -0.554 29.061 29.762 -0.246 0.000 1.379 170 H HN 0.326 nan 8.280 nan 0.000 0.501 171 F N 0.395 120.323 119.950 -0.037 0.000 2.126 171 F HA -0.164 4.364 4.527 0.001 0.000 0.299 171 F C 2.748 178.438 175.800 -0.183 0.000 1.096 171 F CA 1.333 59.255 58.000 -0.131 0.000 1.255 171 F CB -0.918 38.141 39.000 0.099 0.000 0.997 171 F HN 0.351 nan 8.300 nan 0.000 0.479 172 A N -0.372 122.498 122.820 0.084 0.000 1.930 172 A HA -0.152 4.169 4.320 0.001 0.000 0.217 172 A C 1.912 179.416 177.584 -0.132 0.000 1.175 172 A CA 1.874 53.913 52.037 0.003 0.000 0.627 172 A CB -0.754 18.265 19.000 0.032 0.000 0.815 172 A HN 0.268 nan 8.150 nan 0.000 0.443 173 D N 0.413 120.691 120.400 -0.203 0.000 2.097 173 D HA -0.145 4.495 4.640 0.001 0.000 0.197 173 D C 1.958 177.871 176.300 -0.646 0.000 0.984 173 D CA 1.683 55.487 54.000 -0.327 0.000 0.826 173 D CB -0.444 40.245 40.800 -0.186 0.000 0.973 173 D HN 0.683 nan 8.370 nan 0.000 0.460 174 I N -1.133 118.964 120.570 -0.787 0.000 2.361 174 I HA -0.174 3.996 4.170 0.001 0.000 0.251 174 I C 1.564 177.347 176.117 -0.557 0.000 1.133 174 I CA 1.226 61.957 61.300 -0.948 0.000 1.413 174 I CB -0.403 36.725 38.000 -1.453 0.000 1.073 174 I HN -0.190 nan 8.210 nan 0.000 0.424 175 N N 1.124 119.596 118.700 -0.381 0.000 2.171 175 N HA -0.102 4.639 4.740 0.001 0.000 0.184 175 N C 1.831 177.231 175.510 -0.182 0.000 1.021 175 N CA 1.845 54.762 53.050 -0.222 0.000 0.854 175 N CB -0.310 38.114 38.487 -0.104 0.000 0.994 175 N HN 0.296 nan 8.380 nan 0.000 0.426 176 T N 0.319 114.769 114.554 -0.173 0.000 2.652 176 T HA -0.137 4.213 4.350 0.001 0.000 0.267 176 T C 1.535 176.159 174.700 -0.127 0.000 1.039 176 T CA 0.958 62.985 62.100 -0.122 0.000 1.153 176 T CB -0.475 68.334 68.868 -0.099 0.000 0.863 176 T HN 0.203 nan 8.240 nan 0.000 0.428 177 F N 1.614 121.337 119.950 -0.379 0.000 2.091 177 F HA -0.106 4.422 4.527 0.001 0.000 0.299 177 F C 2.212 177.880 175.800 -0.219 0.000 1.103 177 F CA 1.430 59.219 58.000 -0.352 0.000 1.228 177 F CB -0.515 38.059 39.000 -0.710 0.000 0.984 177 F HN 0.109 nan 8.300 nan 0.000 0.477 178 M N -0.907 118.462 119.600 -0.385 0.000 2.175 178 M HA -0.175 4.306 4.480 0.001 0.000 0.264 178 M C 2.055 178.145 176.300 -0.351 0.000 1.063 178 M CA 1.273 56.317 55.300 -0.427 0.000 1.119 178 M CB -0.463 31.987 32.600 -0.251 0.000 1.377 178 M HN 0.057 nan 8.290 nan 0.000 0.415 179 V N 1.148 120.911 119.914 -0.251 0.000 2.379 179 V HA -0.265 3.855 4.120 0.001 0.000 0.245 179 V C 2.472 178.450 176.094 -0.192 0.000 1.044 179 V CA 1.998 64.182 62.300 -0.195 0.000 1.036 179 V CB -0.926 30.817 31.823 -0.132 0.000 0.664 179 V HN 0.602 nan 8.190 nan 0.000 0.453 180 Q N -0.878 118.806 119.800 -0.194 0.000 2.224 180 Q HA -0.218 4.122 4.340 0.001 0.000 0.203 180 Q C 1.989 177.851 176.000 -0.230 0.000 0.970 180 Q CA 1.154 56.861 55.803 -0.161 0.000 0.865 180 Q CB -0.348 28.337 28.738 -0.089 0.000 0.922 180 Q HN 0.473 nan 8.270 nan 0.000 0.445 181 Q N 0.921 120.502 119.800 -0.365 0.000 2.172 181 Q HA 0.074 4.414 4.340 0.001 0.000 0.200 181 Q C 2.089 177.927 176.000 -0.270 0.000 0.964 181 Q CA 0.857 56.425 55.803 -0.391 0.000 0.855 181 Q CB -0.031 28.332 28.738 -0.625 0.000 0.918 181 Q HN 0.507 nan 8.270 nan 0.000 0.444 182 I N 0.160 120.579 120.570 -0.251 0.000 2.546 182 I HA -0.215 3.955 4.170 0.001 0.000 0.255 182 I C 1.968 178.061 176.117 -0.040 0.000 1.163 182 I CA 0.610 61.819 61.300 -0.151 0.000 1.457 182 I CB -0.086 37.802 38.000 -0.187 0.000 1.092 182 I HN 0.120 nan 8.210 nan 0.000 0.434 183 I N 0.642 121.145 120.570 -0.112 0.000 2.162 183 I HA -0.265 3.906 4.170 0.001 0.000 0.238 183 I C 2.384 178.428 176.117 -0.122 0.000 1.076 183 I CA 1.329 62.567 61.300 -0.103 0.000 1.353 183 I CB -0.395 37.554 38.000 -0.084 0.000 1.063 183 I HN 0.046 nan 8.210 nan 0.000 0.408 184 K N 0.416 120.693 120.400 -0.204 0.000 2.173 184 K HA -0.267 4.053 4.320 0.001 0.000 0.207 184 K C 2.023 178.412 176.600 -0.352 0.000 1.046 184 K CA 1.921 57.971 56.287 -0.394 0.000 0.929 184 K CB -0.433 31.663 32.500 -0.673 0.000 0.720 184 K HN 0.213 nan 8.250 nan 0.000 0.453 185 F N 1.934 121.707 119.950 -0.294 0.000 2.075 185 F HA -0.254 4.274 4.527 0.001 0.000 0.297 185 F C 2.429 178.192 175.800 -0.061 0.000 1.113 185 F CA 2.143 60.118 58.000 -0.041 0.000 1.218 185 F CB -1.004 37.931 39.000 -0.108 0.000 0.984 185 F HN 0.090 nan 8.300 nan 0.000 0.472 186 T N -1.496 112.820 114.554 -0.396 0.000 2.881 186 T HA -0.165 4.185 4.350 0.001 0.000 0.270 186 T C 1.808 176.374 174.700 -0.223 0.000 1.068 186 T CA 1.216 62.917 62.100 -0.665 0.000 1.131 186 T CB -0.558 67.658 68.868 -1.087 0.000 0.871 186 T HN 0.295 nan 8.240 nan 0.000 0.479 187 K N 1.176 121.538 120.400 -0.064 0.000 2.283 187 K HA -0.037 4.283 4.320 0.001 0.000 0.202 187 K C 0.984 177.614 176.600 0.051 0.000 1.048 187 K CA 1.147 57.473 56.287 0.065 0.000 0.948 187 K CB -0.289 32.226 32.500 0.024 0.000 0.742 187 K HN 0.386 nan 8.250 nan 0.000 0.458 188 D N 0.581 120.983 120.400 0.004 0.000 2.319 188 D HA 0.091 4.732 4.640 0.001 0.000 0.230 188 D C -0.334 175.950 176.300 -0.027 0.000 1.094 188 D CA 0.310 54.325 54.000 0.026 0.000 0.856 188 D CB 0.014 40.865 40.800 0.085 0.000 0.915 188 D HN 0.039 nan 8.370 nan 0.000 0.517 189 L N 0.480 121.690 121.223 -0.022 0.000 2.337 189 L HA 0.297 4.638 4.340 0.001 0.000 0.269 189 L C -1.581 175.368 176.870 0.131 0.000 1.018 189 L CA -1.757 53.101 54.840 0.030 0.000 0.876 189 L CB 2.068 44.123 42.059 -0.008 0.000 1.236 189 L HN -0.246 nan 8.230 nan 0.000 0.436 190 P HA -0.225 nan 4.420 nan 0.000 0.216 190 P C 1.759 179.113 177.300 0.089 0.000 1.157 190 P CA 1.474 64.616 63.100 0.070 0.000 0.880 190 P CB 0.297 32.021 31.700 0.041 0.000 0.791 191 L N -3.044 118.245 121.223 0.109 0.000 2.081 191 L HA -0.215 4.125 4.340 0.001 0.000 0.212 191 L C 2.375 179.389 176.870 0.240 0.000 1.080 191 L CA 1.435 56.338 54.840 0.104 0.000 0.754 191 L CB -0.755 41.323 42.059 0.033 0.000 0.893 191 L HN -0.008 nan 8.230 nan 0.000 0.433 192 F N 0.671 120.748 119.950 0.210 0.000 2.059 192 F HA -0.060 4.467 4.527 0.001 0.000 0.289 192 F C 2.649 178.499 175.800 0.085 0.000 1.128 192 F CA 1.150 59.275 58.000 0.208 0.000 1.181 192 F CB -0.305 38.731 39.000 0.061 0.000 1.012 192 F HN -0.210 nan 8.300 nan 0.000 0.473 193 R N -0.048 120.432 120.500 -0.032 0.000 2.355 193 R HA -0.122 4.219 4.340 0.001 0.000 0.219 193 R C 1.926 178.145 176.300 -0.135 0.000 1.107 193 R CA 0.922 56.937 56.100 -0.141 0.000 1.021 193 R CB -0.858 29.456 30.300 0.023 0.000 0.852 193 R HN 0.230 nan 8.270 nan 0.000 0.475 194 S N 0.241 115.886 115.700 -0.091 0.000 2.631 194 S HA 0.182 4.653 4.470 0.001 0.000 0.217 194 S C 0.537 175.084 174.600 -0.090 0.000 0.958 194 S CA -0.186 57.976 58.200 -0.063 0.000 0.920 194 S CB 0.099 63.287 63.200 -0.020 0.000 0.776 194 S HN 0.091 nan 8.310 nan 0.000 0.517 195 L N 0.838 121.959 121.223 -0.169 0.000 2.331 195 L HA 0.452 4.793 4.340 0.001 0.000 0.268 195 L C 0.624 177.404 176.870 -0.152 0.000 1.015 195 L CA -1.046 53.702 54.840 -0.153 0.000 0.807 195 L CB 0.904 42.846 42.059 -0.195 0.000 1.293 195 L HN -0.066 nan 8.230 nan 0.000 0.451 196 T N 0.619 115.111 114.554 -0.103 0.000 2.939 196 T HA -0.081 4.269 4.350 0.001 0.000 0.319 196 T C 0.934 175.570 174.700 -0.107 0.000 1.082 196 T CA -0.093 61.959 62.100 -0.081 0.000 1.133 196 T CB 0.489 69.326 68.868 -0.052 0.000 1.019 196 T HN 0.515 nan 8.240 nan 0.000 0.548 197 M N 2.447 121.998 119.600 -0.082 0.000 2.080 197 M HA -0.131 4.350 4.480 0.001 0.000 0.260 197 M C 2.104 178.367 176.300 -0.061 0.000 1.068 197 M CA 1.724 56.977 55.300 -0.078 0.000 1.109 197 M CB -0.609 31.962 32.600 -0.048 0.000 1.342 197 M HN 0.759 nan 8.290 nan 0.000 0.405 198 E N -1.325 118.850 120.200 -0.042 0.000 2.268 198 E HA -0.186 4.164 4.350 0.001 0.000 0.195 198 E C 1.320 177.904 176.600 -0.026 0.000 0.995 198 E CA 1.205 57.590 56.400 -0.026 0.000 0.836 198 E CB -0.485 29.204 29.700 -0.018 0.000 0.763 198 E HN 0.529 nan 8.360 nan 0.000 0.491 199 D N 1.548 121.920 120.400 -0.047 0.000 2.123 199 D HA -0.098 4.542 4.640 0.001 0.000 0.200 199 D C 2.016 178.287 176.300 -0.049 0.000 0.976 199 D CA 0.894 54.870 54.000 -0.041 0.000 0.831 199 D CB -0.079 40.689 40.800 -0.053 0.000 0.974 199 D HN 0.228 nan 8.370 nan 0.000 0.469 200 Q N -0.075 119.643 119.800 -0.136 0.000 2.170 200 Q HA -0.114 4.227 4.340 0.001 0.000 0.203 200 Q C 2.065 178.127 176.000 0.104 0.000 0.976 200 Q CA 0.624 56.343 55.803 -0.141 0.000 0.858 200 Q CB 0.174 28.710 28.738 -0.336 0.000 0.907 200 Q HN 0.335 nan 8.270 nan 0.000 0.433 201 I N 0.548 121.140 120.570 0.037 0.000 2.163 201 I HA -0.204 3.966 4.170 0.001 0.000 0.240 201 I C 2.181 178.324 176.117 0.045 0.000 1.081 201 I CA 1.257 62.584 61.300 0.044 0.000 1.353 201 I CB -1.277 36.733 38.000 0.016 0.000 1.054 201 I HN 0.088 nan 8.210 nan 0.000 0.407 202 S N 1.200 116.920 115.700 0.032 0.000 2.400 202 S HA -0.109 4.362 4.470 0.001 0.000 0.232 202 S C 2.090 176.713 174.600 0.039 0.000 1.025 202 S CA 1.151 59.368 58.200 0.029 0.000 0.993 202 S CB -0.352 62.862 63.200 0.023 0.000 0.808 202 S HN 0.383 nan 8.310 nan 0.000 0.478 203 L N -0.064 121.204 121.223 0.074 0.000 2.209 203 L HA 0.034 4.375 4.340 0.001 0.000 0.207 203 L C 2.189 179.074 176.870 0.025 0.000 1.094 203 L CA 0.414 55.297 54.840 0.071 0.000 0.790 203 L CB -0.367 41.789 42.059 0.161 0.000 0.932 203 L HN 0.254 nan 8.230 nan 0.000 0.447 204 L N 0.273 121.532 121.223 0.060 0.000 2.005 204 L HA -0.158 4.182 4.340 0.001 0.000 0.207 204 L C 2.496 179.349 176.870 -0.029 0.000 1.072 204 L CA 1.787 56.624 54.840 -0.006 0.000 0.744 204 L CB -0.578 41.504 42.059 0.038 0.000 0.895 204 L HN 0.086 nan 8.230 nan 0.000 0.433 205 K N -1.054 119.342 120.400 -0.006 0.000 2.160 205 K HA -0.145 4.176 4.320 0.001 0.000 0.206 205 K C 1.881 178.464 176.600 -0.029 0.000 1.047 205 K CA 1.263 57.540 56.287 -0.016 0.000 0.930 205 K CB -0.567 31.932 32.500 -0.001 0.000 0.720 205 K HN 0.497 nan 8.250 nan 0.000 0.450 206 G N 0.065 108.851 108.800 -0.024 0.000 2.494 206 G HA2 -0.016 3.945 3.960 0.001 0.000 0.216 206 G HA3 -0.016 3.945 3.960 0.001 0.000 0.216 206 G C 1.144 176.009 174.900 -0.059 0.000 1.140 206 G CA 0.612 45.693 45.100 -0.032 0.000 0.801 206 G HN 0.330 nan 8.290 nan 0.000 0.536 207 A N -0.456 122.319 122.820 -0.074 0.000 2.600 207 A HA 0.749 5.070 4.320 0.001 0.000 0.252 207 A C 2.086 179.599 177.584 -0.119 0.000 1.200 207 A CA 1.160 53.139 52.037 -0.096 0.000 0.981 207 A CB 0.021 18.967 19.000 -0.090 0.000 1.207 207 A HN 0.453 nan 8.150 nan 0.000 0.577 208 A N 0.199 122.945 122.820 -0.123 0.000 1.859 208 A HA -0.095 4.226 4.320 0.001 0.000 0.217 208 A C 2.043 179.520 177.584 -0.178 0.000 1.198 208 A CA 2.248 54.200 52.037 -0.140 0.000 0.629 208 A CB -1.012 17.913 19.000 -0.125 0.000 0.830 208 A HN 0.549 nan 8.150 nan 0.000 0.446 209 V N -0.048 119.734 119.914 -0.222 0.000 2.332 209 V HA -0.295 3.825 4.120 0.001 0.000 0.248 209 V C 2.430 178.394 176.094 -0.215 0.000 1.055 209 V CA 2.421 64.526 62.300 -0.325 0.000 1.038 209 V CB -0.952 30.536 31.823 -0.558 0.000 0.651 209 V HN 0.654 nan 8.190 nan 0.000 0.450 210 E N -0.166 119.933 120.200 -0.169 0.000 2.077 210 E HA -0.197 4.153 4.350 0.001 0.000 0.193 210 E C 2.154 178.710 176.600 -0.074 0.000 0.989 210 E CA 1.514 57.837 56.400 -0.128 0.000 0.800 210 E CB -0.198 29.426 29.700 -0.126 0.000 0.746 210 E HN 0.568 nan 8.360 nan 0.000 0.452 211 I N 0.889 121.409 120.570 -0.084 0.000 2.315 211 I HA -0.243 3.928 4.170 0.001 0.000 0.248 211 I C 2.481 178.558 176.117 -0.067 0.000 1.117 211 I CA 0.556 61.820 61.300 -0.059 0.000 1.404 211 I CB -0.131 37.815 38.000 -0.090 0.000 1.071 211 I HN 0.171 nan 8.210 nan 0.000 0.419 212 L N 0.379 121.519 121.223 -0.138 0.000 1.989 212 L HA -0.300 4.041 4.340 0.001 0.000 0.211 212 L C 2.814 179.621 176.870 -0.106 0.000 1.071 212 L CA 1.811 56.543 54.840 -0.181 0.000 0.749 212 L CB -0.556 41.314 42.059 -0.314 0.000 0.890 212 L HN 0.315 nan 8.230 nan 0.000 0.431 213 H N -0.233 118.856 119.070 0.032 0.000 2.389 213 H HA -0.099 4.457 4.556 0.001 0.000 0.299 213 H C 2.391 177.885 175.328 0.277 0.000 1.081 213 H CA 1.965 58.113 56.048 0.167 0.000 1.345 213 H CB -0.125 29.600 29.762 -0.062 0.000 1.393 213 H HN 0.455 nan 8.280 nan 0.000 0.520 214 I N 0.999 121.754 120.570 0.307 0.000 2.361 214 I HA -0.247 3.924 4.170 0.001 0.000 0.251 214 I C 2.488 178.734 176.117 0.215 0.000 1.133 214 I CA 1.435 62.934 61.300 0.332 0.000 1.413 214 I CB -0.148 38.010 38.000 0.263 0.000 1.073 214 I HN 0.229 nan 8.210 nan 0.000 0.424 215 S N 0.832 116.636 115.700 0.173 0.000 2.388 215 S HA -0.084 4.387 4.470 0.001 0.000 0.223 215 S C 1.910 176.659 174.600 0.249 0.000 1.034 215 S CA 0.242 58.549 58.200 0.179 0.000 0.963 215 S CB -0.742 62.566 63.200 0.180 0.000 0.827 215 S HN 0.328 nan 8.310 nan 0.000 0.481 216 L N 3.248 124.681 121.223 0.350 0.000 2.187 216 L HA -0.023 4.317 4.340 0.001 0.000 0.213 216 L C 2.074 179.072 176.870 0.214 0.000 1.100 216 L CA 1.648 56.671 54.840 0.306 0.000 0.765 216 L CB -1.146 41.146 42.059 0.389 0.000 0.904 216 L HN 0.439 nan 8.230 nan 0.000 0.437 217 N N -0.860 118.069 118.700 0.383 0.000 2.258 217 N HA -0.242 4.498 4.740 0.001 0.000 0.187 217 N C 1.562 177.135 175.510 0.105 0.000 1.012 217 N CA 1.744 55.031 53.050 0.394 0.000 0.870 217 N CB 0.008 38.677 38.487 0.302 0.000 0.977 217 N HN 0.681 nan 8.380 nan 0.000 0.434 218 T N -2.489 111.961 114.554 -0.174 0.000 3.051 218 T HA -0.078 4.273 4.350 0.001 0.000 0.269 218 T C 1.779 176.378 174.700 -0.168 0.000 1.127 218 T CA 1.581 63.540 62.100 -0.236 0.000 1.107 218 T CB -0.460 68.199 68.868 -0.349 0.000 0.898 218 T HN 0.295 nan 8.240 nan 0.000 0.517 219 T N -1.961 112.479 114.554 -0.190 0.000 3.044 219 T HA 0.299 4.649 4.350 0.001 0.000 0.250 219 T C 0.227 174.953 174.700 0.043 0.000 1.081 219 T CA -0.759 61.287 62.100 -0.089 0.000 1.040 219 T CB -0.595 68.178 68.868 -0.157 0.000 0.962 219 T HN 0.314 nan 8.240 nan 0.000 0.506 220 F N 2.510 122.330 119.950 -0.216 0.000 2.495 220 F HA 0.492 5.019 4.527 0.001 0.000 0.365 220 F C 0.077 175.772 175.800 -0.175 0.000 1.090 220 F CA -1.947 55.773 58.000 -0.466 0.000 1.235 220 F CB 0.472 39.119 39.000 -0.589 0.000 1.119 220 F HN 0.221 nan 8.300 nan 0.000 0.562 221 C N 8.529 127.310 119.300 -0.866 0.000 2.319 221 C HA 0.401 4.862 4.460 0.001 0.000 0.323 221 C C 1.279 175.751 174.990 -0.863 0.000 1.277 221 C CA -0.854 57.823 59.018 -0.568 0.000 1.517 221 C CB -0.710 26.961 27.740 -0.115 0.000 2.206 221 C HN 1.070 nan 8.230 nan 0.000 0.486 222 L N 3.288 124.188 121.223 -0.538 0.000 2.017 222 L HA -0.134 4.206 4.340 0.001 0.000 0.208 222 L C 2.747 179.499 176.870 -0.198 0.000 1.073 222 L CA 1.651 56.290 54.840 -0.336 0.000 0.745 222 L CB -0.488 41.501 42.059 -0.116 0.000 0.894 222 L HN 0.871 nan 8.230 nan 0.000 0.432 223 Q N -0.338 119.375 119.800 -0.146 0.000 2.234 223 Q HA -0.230 4.111 4.340 0.001 0.000 0.206 223 Q C 1.713 177.675 176.000 -0.062 0.000 0.980 223 Q CA 2.178 57.932 55.803 -0.082 0.000 0.869 223 Q CB 0.096 28.789 28.738 -0.075 0.000 0.912 223 Q HN 0.622 nan 8.270 nan 0.000 0.436 224 T N -4.942 109.557 114.554 -0.091 0.000 2.975 224 T HA 0.189 4.540 4.350 0.001 0.000 0.261 224 T C 0.032 174.696 174.700 -0.061 0.000 0.984 224 T CA 0.287 62.373 62.100 -0.023 0.000 0.911 224 T CB 0.315 69.227 68.868 0.075 0.000 1.127 224 T HN 0.419 nan 8.240 nan 0.000 0.514 225 E N 0.815 120.863 120.200 -0.253 0.000 2.971 225 E HA -0.174 4.177 4.350 0.001 0.000 0.278 225 E C -0.530 176.021 176.600 -0.082 0.000 1.009 225 E CA 0.376 56.645 56.400 -0.219 0.000 0.862 225 E CB -2.092 27.690 29.700 0.136 0.000 1.436 225 E HN 0.744 nan 8.360 nan 0.000 0.434 226 N N -0.531 118.021 118.700 -0.246 0.000 2.472 226 N HA 0.498 5.238 4.740 0.001 0.000 0.289 226 N C -0.689 174.604 175.510 -0.362 0.000 1.156 226 N CA -0.608 52.320 53.050 -0.204 0.000 0.940 226 N CB 0.665 38.919 38.487 -0.388 0.000 1.200 226 N HN -0.125 nan 8.380 nan 0.000 0.511 227 F N 1.562 121.414 119.950 -0.163 0.000 2.405 227 F HA 0.374 4.902 4.527 0.001 0.000 0.355 227 F C -0.523 175.150 175.800 -0.212 0.000 1.121 227 F CA -0.412 57.574 58.000 -0.023 0.000 1.112 227 F CB 0.434 39.507 39.000 0.122 0.000 1.126 227 F HN 0.308 nan 8.300 nan 0.000 0.481 228 F N 2.946 123.023 119.950 0.211 0.000 2.325 228 F HA 0.379 4.907 4.527 0.001 0.000 0.369 228 F C -0.382 175.509 175.800 0.150 0.000 1.095 228 F CA -0.715 57.380 58.000 0.158 0.000 1.082 228 F CB 0.853 39.871 39.000 0.029 0.000 1.289 228 F HN 0.278 nan 8.300 nan 0.000 0.462 229 C N 3.524 123.046 119.300 0.368 0.000 2.294 229 C HA 0.722 5.182 4.460 0.001 0.000 0.319 229 C C 1.052 176.187 174.990 0.241 0.000 1.164 229 C CA -0.531 58.662 59.018 0.291 0.000 1.497 229 C CB -0.355 27.636 27.740 0.419 0.000 2.061 229 C HN 1.197 nan 8.230 nan 0.000 0.438 230 G N 5.640 114.551 108.800 0.185 0.000 2.574 230 G HA2 -0.225 3.736 3.960 0.001 0.000 0.286 230 G HA3 -0.225 3.736 3.960 0.001 0.000 0.286 230 G C -1.575 173.434 174.900 0.183 0.000 1.212 230 G CA 0.262 45.459 45.100 0.161 0.000 0.979 230 G HN 0.399 nan 8.290 nan 0.000 0.557 231 P HA 0.198 nan 4.420 nan 0.000 0.230 231 P C 0.791 178.127 177.300 0.059 0.000 1.158 231 P CA 0.653 63.875 63.100 0.204 0.000 0.769 231 P CB -0.012 31.908 31.700 0.366 0.000 0.807 232 L N -1.125 120.062 121.223 -0.060 0.000 2.379 232 L HA 0.381 4.722 4.340 0.001 0.000 0.269 232 L C 0.219 177.021 176.870 -0.113 0.000 1.084 232 L CA -0.897 53.770 54.840 -0.288 0.000 0.802 232 L CB 1.229 43.026 42.059 -0.437 0.000 1.175 232 L HN -0.113 nan 8.230 nan 0.000 0.448 233 C N 2.208 121.314 119.300 -0.323 0.000 2.547 233 C HA 0.451 4.911 4.460 0.001 0.000 0.327 233 C C -0.617 174.165 174.990 -0.346 0.000 1.076 233 C CA -0.642 58.197 59.018 -0.298 0.000 1.390 233 C CB -0.622 27.105 27.740 -0.022 0.000 1.918 233 C HN 0.597 nan 8.230 nan 0.000 0.438 234 Y N 4.642 124.899 120.300 -0.072 0.000 2.383 234 Y HA 0.453 5.003 4.550 0.001 0.000 0.344 234 Y C 0.913 176.887 175.900 0.124 0.000 0.986 234 Y CA 0.121 58.257 58.100 0.059 0.000 1.175 234 Y CB 0.777 39.311 38.460 0.124 0.000 1.152 234 Y HN 0.523 nan 8.280 nan 0.000 0.511 235 K N 2.351 122.901 120.400 0.250 0.000 2.168 235 K HA 0.354 4.675 4.320 0.001 0.000 0.239 235 K C 0.513 177.275 176.600 0.270 0.000 0.999 235 K CA -0.785 55.641 56.287 0.231 0.000 0.900 235 K CB 1.135 33.742 32.500 0.178 0.000 1.111 235 K HN 0.604 nan 8.250 nan 0.000 0.452 236 M N 0.723 120.461 119.600 0.230 0.000 2.175 236 M HA -0.114 4.367 4.480 0.001 0.000 0.264 236 M C 1.479 177.892 176.300 0.187 0.000 1.063 236 M CA 1.615 57.022 55.300 0.178 0.000 1.119 236 M CB -0.271 32.408 32.600 0.133 0.000 1.377 236 M HN 0.589 nan 8.290 nan 0.000 0.415 237 E N 0.919 121.245 120.200 0.209 0.000 2.048 237 E HA -0.242 4.109 4.350 0.001 0.000 0.202 237 E C 1.738 178.500 176.600 0.270 0.000 1.021 237 E CA 1.902 58.435 56.400 0.222 0.000 0.825 237 E CB -0.404 29.409 29.700 0.189 0.000 0.756 237 E HN 0.461 nan 8.360 nan 0.000 0.454 238 D N 0.152 120.736 120.400 0.308 0.000 2.157 238 D HA -0.280 4.360 4.640 0.001 0.000 0.191 238 D C 1.872 178.417 176.300 0.408 0.000 1.004 238 D CA 1.705 55.960 54.000 0.425 0.000 0.854 238 D CB -0.425 40.667 40.800 0.486 0.000 0.936 238 D HN 0.280 nan 8.370 nan 0.000 0.446 239 A N 0.931 123.891 122.820 0.232 0.000 1.877 239 A HA -0.132 4.188 4.320 0.001 0.000 0.216 239 A C 2.570 180.271 177.584 0.195 0.000 1.186 239 A CA 2.255 54.301 52.037 0.016 0.000 0.620 239 A CB -0.912 18.003 19.000 -0.142 0.000 0.822 239 A HN 0.247 nan 8.150 nan 0.000 0.443 240 V N -1.830 118.210 119.914 0.211 0.000 2.295 240 V HA -0.271 3.850 4.120 0.001 0.000 0.246 240 V C 2.364 178.585 176.094 0.211 0.000 1.049 240 V CA 2.895 65.331 62.300 0.227 0.000 1.024 240 V CB -1.356 30.632 31.823 0.275 0.000 0.648 240 V HN 0.695 nan 8.190 nan 0.000 0.447 241 H N 1.570 120.728 119.070 0.146 0.000 2.421 241 H HA 0.067 4.623 4.556 0.001 0.000 0.298 241 H C 2.097 177.490 175.328 0.108 0.000 1.087 241 H CA 1.860 57.989 56.048 0.135 0.000 1.330 241 H CB -0.497 29.354 29.762 0.148 0.000 1.388 241 H HN 0.559 nan 8.280 nan 0.000 0.526 242 A N -1.096 121.741 122.820 0.028 0.000 2.067 242 A HA 0.209 4.530 4.320 0.001 0.000 0.219 242 A C 2.213 179.619 177.584 -0.297 0.000 1.158 242 A CA 1.360 53.344 52.037 -0.088 0.000 0.661 242 A CB -0.560 18.497 19.000 0.095 0.000 0.801 242 A HN 0.799 nan 8.150 nan 0.000 0.452 243 G N -2.824 105.833 108.800 -0.239 0.000 2.296 243 G HA2 -0.135 3.826 3.960 0.001 0.000 0.188 243 G HA3 -0.135 3.826 3.960 0.001 0.000 0.188 243 G C 0.095 174.805 174.900 -0.316 0.000 1.000 243 G CA -0.184 44.736 45.100 -0.300 0.000 0.672 243 G HN 0.308 nan 8.290 nan 0.000 0.483 244 F N 2.061 121.976 119.950 -0.058 0.000 2.444 244 F HA 0.463 4.991 4.527 0.001 0.000 0.331 244 F C 1.375 177.211 175.800 0.059 0.000 1.167 244 F CA -0.094 57.892 58.000 -0.023 0.000 1.262 244 F CB 0.473 39.463 39.000 -0.017 0.000 1.196 244 F HN 0.012 nan 8.300 nan 0.000 0.583 245 Q N 0.924 120.898 119.800 0.290 0.000 2.330 245 Q HA -0.082 4.258 4.340 0.001 0.000 0.279 245 Q C 0.538 176.701 176.000 0.272 0.000 1.024 245 Q CA 0.052 55.998 55.803 0.240 0.000 0.900 245 Q CB 0.508 29.362 28.738 0.194 0.000 1.221 245 Q HN 0.769 nan 8.270 nan 0.000 0.396 246 Y N 3.083 123.451 120.300 0.114 0.000 2.145 246 Y HA -0.261 4.290 4.550 0.001 0.000 0.286 246 Y C 1.809 177.740 175.900 0.052 0.000 1.145 246 Y CA 1.881 60.027 58.100 0.076 0.000 1.148 246 Y CB 0.385 38.880 38.460 0.058 0.000 0.981 246 Y HN 0.693 nan 8.280 nan 0.000 0.507 247 E N -0.242 120.080 120.200 0.203 0.000 2.070 247 E HA -0.273 4.078 4.350 0.001 0.000 0.197 247 E C 2.112 178.720 176.600 0.013 0.000 1.004 247 E CA 1.682 58.138 56.400 0.093 0.000 0.805 247 E CB -1.011 28.763 29.700 0.123 0.000 0.744 247 E HN 0.571 nan 8.360 nan 0.000 0.451 248 F N 1.619 121.524 119.950 -0.074 0.000 2.102 248 F HA -0.193 4.335 4.527 0.001 0.000 0.298 248 F C 2.052 177.755 175.800 -0.161 0.000 1.105 248 F CA 1.014 58.952 58.000 -0.102 0.000 1.239 248 F CB -0.269 38.694 39.000 -0.062 0.000 0.991 248 F HN -0.066 nan 8.300 nan 0.000 0.474 249 L N 0.736 121.732 121.223 -0.379 0.000 2.083 249 L HA -0.195 4.146 4.340 0.001 0.000 0.209 249 L C 2.497 179.083 176.870 -0.474 0.000 1.083 249 L CA 1.769 56.295 54.840 -0.523 0.000 0.752 249 L CB -1.631 40.240 42.059 -0.313 0.000 0.899 249 L HN 0.346 nan 8.230 nan 0.000 0.433 250 E N -0.467 119.437 120.200 -0.493 0.000 2.110 250 E HA -0.209 4.142 4.350 0.001 0.000 0.193 250 E C 2.268 178.512 176.600 -0.594 0.000 0.988 250 E CA 1.490 57.568 56.400 -0.537 0.000 0.804 250 E CB 0.251 29.630 29.700 -0.536 0.000 0.745 250 E HN 0.472 nan 8.360 nan 0.000 0.458 251 S N 0.087 115.517 115.700 -0.450 0.000 2.423 251 S HA -0.076 4.394 4.470 0.001 0.000 0.231 251 S C 1.996 176.452 174.600 -0.239 0.000 1.014 251 S CA 0.518 58.520 58.200 -0.330 0.000 0.965 251 S CB -0.230 62.858 63.200 -0.187 0.000 0.785 251 S HN 0.257 nan 8.310 nan 0.000 0.495 252 I N 0.611 120.975 120.570 -0.344 0.000 2.333 252 I HA -0.026 4.145 4.170 0.001 0.000 0.246 252 I C 2.411 178.536 176.117 0.012 0.000 1.106 252 I CA 0.900 62.056 61.300 -0.240 0.000 1.411 252 I CB -0.309 37.425 38.000 -0.443 0.000 1.082 252 I HN 0.345 nan 8.210 nan 0.000 0.420 253 L N 0.220 121.406 121.223 -0.061 0.000 2.191 253 L HA -0.232 4.109 4.340 0.001 0.000 0.212 253 L C 2.410 179.328 176.870 0.081 0.000 1.103 253 L CA 1.868 56.715 54.840 0.011 0.000 0.769 253 L CB -0.622 41.463 42.059 0.043 0.000 0.908 253 L HN 0.241 nan 8.230 nan 0.000 0.438 254 H N -1.911 117.130 119.070 -0.048 0.000 2.299 254 H HA -0.195 4.362 4.556 0.001 0.000 0.302 254 H C 1.990 177.285 175.328 -0.055 0.000 1.078 254 H CA 1.406 57.431 56.048 -0.039 0.000 1.323 254 H CB -0.166 29.581 29.762 -0.025 0.000 1.381 254 H HN 0.446 nan 8.280 nan 0.000 0.498 255 F N 1.705 121.629 119.950 -0.044 0.000 2.065 255 F HA -0.312 4.215 4.527 0.001 0.000 0.298 255 F C 2.513 178.161 175.800 -0.253 0.000 1.112 255 F CA 1.734 59.629 58.000 -0.175 0.000 1.212 255 F CB -0.552 38.275 39.000 -0.289 0.000 0.975 255 F HN 0.240 nan 8.300 nan 0.000 0.476 256 H N 0.377 119.239 119.070 -0.347 0.000 2.353 256 H HA -0.106 4.451 4.556 0.001 0.000 0.300 256 H C 2.254 177.235 175.328 -0.578 0.000 1.090 256 H CA 1.761 57.411 56.048 -0.663 0.000 1.327 256 H CB -0.281 28.849 29.762 -1.054 0.000 1.383 256 H HN 0.362 nan 8.280 nan 0.000 0.508 257 K N 0.680 120.923 120.400 -0.263 0.000 2.057 257 K HA -0.120 4.200 4.320 0.001 0.000 0.207 257 K C 1.941 178.500 176.600 -0.069 0.000 1.049 257 K CA 1.146 57.471 56.287 0.063 0.000 0.931 257 K CB -0.051 32.511 32.500 0.103 0.000 0.714 257 K HN 0.394 nan 8.250 nan 0.000 0.440 258 N N 0.916 119.508 118.700 -0.180 0.000 2.022 258 N HA -0.183 4.558 4.740 0.001 0.000 0.194 258 N C 1.763 177.112 175.510 -0.267 0.000 1.057 258 N CA 0.784 53.710 53.050 -0.207 0.000 0.849 258 N CB -0.194 38.168 38.487 -0.209 0.000 1.044 258 N HN -0.032 nan 8.380 nan 0.000 0.424 259 L N 1.848 122.803 121.223 -0.446 0.000 2.089 259 L HA -0.198 4.142 4.340 0.001 0.000 0.213 259 L C 1.965 178.694 176.870 -0.236 0.000 1.079 259 L CA 1.781 56.368 54.840 -0.423 0.000 0.758 259 L CB -0.393 41.243 42.059 -0.705 0.000 0.891 259 L HN 0.039 nan 8.230 nan 0.000 0.433 260 K N -0.590 119.723 120.400 -0.145 0.000 2.288 260 K HA 0.048 4.369 4.320 0.001 0.000 0.201 260 K C 1.929 178.382 176.600 -0.244 0.000 1.048 260 K CA 1.068 57.330 56.287 -0.041 0.000 0.956 260 K CB -0.590 32.018 32.500 0.180 0.000 0.746 260 K HN 0.399 nan 8.250 nan 0.000 0.461 261 G N 0.251 108.895 108.800 -0.260 0.000 2.421 261 G HA2 -0.129 3.831 3.960 0.001 0.000 0.217 261 G HA3 -0.129 3.831 3.960 0.001 0.000 0.217 261 G C 1.191 175.782 174.900 -0.514 0.000 1.143 261 G CA 0.438 45.310 45.100 -0.380 0.000 0.784 261 G HN 0.284 nan 8.290 nan 0.000 0.541 262 L N 0.248 121.278 121.223 -0.320 0.000 2.549 262 L HA 0.043 4.383 4.340 0.001 0.000 0.229 262 L C 0.504 177.297 176.870 -0.129 0.000 1.158 262 L CA 0.060 54.781 54.840 -0.197 0.000 0.842 262 L CB -0.754 41.207 42.059 -0.163 0.000 0.952 262 L HN 0.346 nan 8.230 nan 0.000 0.452 263 H N -0.040 118.996 119.070 -0.056 0.000 2.506 263 H HA -0.136 4.420 4.556 0.001 0.000 0.323 263 H C 0.346 175.626 175.328 -0.079 0.000 1.076 263 H CA 0.346 56.371 56.048 -0.038 0.000 1.108 263 H CB -1.826 27.923 29.762 -0.022 0.000 1.569 263 H HN 0.317 nan 8.280 nan 0.000 0.399 264 L N 0.569 121.713 121.223 -0.132 0.000 2.472 264 L HA 0.099 4.440 4.340 0.001 0.000 0.260 264 L C 1.335 178.136 176.870 -0.114 0.000 1.209 264 L CA 0.128 54.805 54.840 -0.272 0.000 0.817 264 L CB 0.485 42.081 42.059 -0.772 0.000 1.106 264 L HN 0.280 nan 8.230 nan 0.000 0.479 265 Q N 0.314 120.081 119.800 -0.054 0.000 2.215 265 Q HA 0.146 4.487 4.340 0.001 0.000 0.256 265 Q C 0.475 176.551 176.000 0.127 0.000 0.972 265 Q CA -0.636 55.213 55.803 0.077 0.000 0.889 265 Q CB 1.765 30.567 28.738 0.107 0.000 1.281 265 Q HN 0.512 nan 8.270 nan 0.000 0.456 266 E N 0.947 121.243 120.200 0.159 0.000 2.147 266 E HA -0.223 4.128 4.350 0.001 0.000 0.199 266 E C -0.937 175.678 176.600 0.024 0.000 1.005 266 E CA 1.612 58.086 56.400 0.123 0.000 0.810 266 E CB -0.426 29.310 29.700 0.061 0.000 0.736 266 E HN 0.438 nan 8.360 nan 0.000 0.460 267 P HA -0.103 nan 4.420 nan 0.000 0.219 267 P C 0.397 177.573 177.300 -0.207 0.000 1.150 267 P CA 1.194 64.184 63.100 -0.183 0.000 0.814 267 P CB 0.082 31.549 31.700 -0.388 0.000 0.787 268 E N -1.972 118.144 120.200 -0.139 0.000 2.158 268 E HA -0.143 4.207 4.350 0.001 0.000 0.191 268 E C 1.656 178.211 176.600 -0.075 0.000 0.982 268 E CA 0.771 57.109 56.400 -0.102 0.000 0.823 268 E CB -0.486 29.169 29.700 -0.074 0.000 0.766 268 E HN 0.283 nan 8.360 nan 0.000 0.468 269 Y N 0.632 120.894 120.300 -0.063 0.000 2.133 269 Y HA -0.206 4.344 4.550 0.001 0.000 0.287 269 Y C 2.446 178.298 175.900 -0.080 0.000 1.134 269 Y CA 1.073 59.134 58.100 -0.064 0.000 1.133 269 Y CB -0.677 37.727 38.460 -0.092 0.000 0.987 269 Y HN -0.055 nan 8.280 nan 0.000 0.502 270 V N -0.094 119.836 119.914 0.027 0.000 2.626 270 V HA -0.215 3.906 4.120 0.001 0.000 0.252 270 V C 1.969 178.118 176.094 0.092 0.000 1.067 270 V CA 1.482 63.787 62.300 0.008 0.000 1.081 270 V CB -0.528 31.266 31.823 -0.049 0.000 0.686 270 V HN 0.459 nan 8.190 nan 0.000 0.468 271 L N -0.743 120.507 121.223 0.044 0.000 2.093 271 L HA -0.130 4.211 4.340 0.001 0.000 0.208 271 L C 2.558 179.479 176.870 0.085 0.000 1.085 271 L CA 2.239 57.113 54.840 0.056 0.000 0.755 271 L CB -0.303 41.756 42.059 -0.001 0.000 0.904 271 L HN 0.416 nan 8.230 nan 0.000 0.435 272 M N -0.766 118.874 119.600 0.068 0.000 2.175 272 M HA -0.163 4.317 4.480 0.001 0.000 0.264 272 M C 2.257 178.615 176.300 0.097 0.000 1.063 272 M CA 1.744 57.084 55.300 0.067 0.000 1.119 272 M CB -0.034 32.593 32.600 0.046 0.000 1.377 272 M HN 0.246 nan 8.290 nan 0.000 0.415 273 A N 0.450 123.342 122.820 0.122 0.000 1.877 273 A HA -0.045 4.276 4.320 0.001 0.000 0.216 273 A C 2.293 179.955 177.584 0.130 0.000 1.186 273 A CA 1.863 53.973 52.037 0.121 0.000 0.620 273 A CB -1.205 17.876 19.000 0.135 0.000 0.822 273 A HN 0.638 nan 8.150 nan 0.000 0.443 274 A N -1.006 121.926 122.820 0.186 0.000 2.019 274 A HA -0.046 4.274 4.320 0.001 0.000 0.219 274 A C 2.197 179.943 177.584 0.269 0.000 1.164 274 A CA 2.129 54.306 52.037 0.234 0.000 0.644 274 A CB -1.121 18.067 19.000 0.313 0.000 0.805 274 A HN 0.449 nan 8.150 nan 0.000 0.449 275 T N 0.008 114.677 114.554 0.192 0.000 2.915 275 T HA 0.087 4.438 4.350 0.001 0.000 0.269 275 T C 2.084 176.861 174.700 0.130 0.000 1.071 275 T CA 1.242 63.445 62.100 0.173 0.000 1.132 275 T CB -0.211 68.722 68.868 0.110 0.000 0.878 275 T HN 0.569 nan 8.240 nan 0.000 0.479 276 A N 1.039 123.906 122.820 0.079 0.000 1.935 276 A HA 0.241 4.561 4.320 0.001 0.000 0.214 276 A C 2.224 179.805 177.584 -0.005 0.000 1.178 276 A CA 0.464 52.518 52.037 0.029 0.000 0.640 276 A CB -0.695 18.308 19.000 0.005 0.000 0.825 276 A HN 0.425 nan 8.150 nan 0.000 0.447 277 L N -1.025 120.163 121.223 -0.058 0.000 1.970 277 L HA -0.111 4.230 4.340 0.001 0.000 0.212 277 L C 0.440 177.159 176.870 -0.252 0.000 1.071 277 L CA 1.442 56.133 54.840 -0.248 0.000 0.751 277 L CB -0.329 41.431 42.059 -0.498 0.000 0.889 277 L HN 0.405 nan 8.230 nan 0.000 0.432 278 F N 0.584 120.581 119.950 0.078 0.000 2.626 278 F HA 0.143 4.670 4.527 0.001 0.000 0.353 278 F C 0.393 176.230 175.800 0.062 0.000 1.230 278 F CA -0.282 57.770 58.000 0.087 0.000 1.298 278 F CB 0.005 39.057 39.000 0.087 0.000 1.670 278 F HN -0.103 nan 8.300 nan 0.000 0.633 279 S N 2.382 118.177 115.700 0.158 0.000 2.478 279 S HA 0.293 4.763 4.470 0.001 0.000 0.312 279 S C -1.763 172.892 174.600 0.093 0.000 1.094 279 S CA -1.143 57.123 58.200 0.110 0.000 1.081 279 S CB 2.025 65.262 63.200 0.062 0.000 1.007 279 S HN 0.122 nan 8.310 nan 0.000 0.475 280 P HA -0.096 nan 4.420 nan 0.000 0.216 280 P C 1.078 178.405 177.300 0.045 0.000 1.153 280 P CA 0.798 63.937 63.100 0.065 0.000 0.844 280 P CB 0.037 31.772 31.700 0.058 0.000 0.787 281 D N -0.851 119.572 120.400 0.038 0.000 2.351 281 D HA -0.140 4.500 4.640 0.001 0.000 0.216 281 D C 0.721 177.035 176.300 0.023 0.000 0.968 281 D CA 0.468 54.484 54.000 0.027 0.000 0.899 281 D CB -0.775 40.038 40.800 0.022 0.000 0.907 281 D HN 0.045 nan 8.370 nan 0.000 0.514 282 R N 2.340 122.856 120.500 0.027 0.000 2.486 282 R HA 0.088 4.429 4.340 0.001 0.000 0.303 282 R C -2.012 174.300 176.300 0.020 0.000 0.958 282 R CA -0.743 55.369 56.100 0.020 0.000 1.077 282 R CB 0.190 30.505 30.300 0.025 0.000 0.921 282 R HN 0.146 nan 8.270 nan 0.000 0.406 283 P HA 0.034 nan 4.420 nan 0.000 0.269 283 P C 0.328 177.637 177.300 0.015 0.000 1.215 283 P CA 0.566 63.675 63.100 0.015 0.000 0.780 283 P CB 0.997 32.705 31.700 0.013 0.000 0.898 284 G N 0.248 109.056 108.800 0.013 0.000 2.268 284 G HA2 -0.248 3.713 3.960 0.001 0.000 0.240 284 G HA3 -0.248 3.713 3.960 0.001 0.000 0.240 284 G C 0.241 175.148 174.900 0.012 0.000 1.010 284 G CA 0.203 45.310 45.100 0.011 0.000 0.618 284 G HN 0.761 nan 8.290 nan 0.000 0.516 285 V N -0.436 119.489 119.914 0.018 0.000 3.319 285 V HA 0.807 4.928 4.120 0.001 0.000 0.303 285 V C 1.214 177.317 176.094 0.015 0.000 1.094 285 V CA 1.796 64.108 62.300 0.020 0.000 1.106 285 V CB 1.284 33.126 31.823 0.032 0.000 1.099 285 V HN 1.246 nan 8.190 nan 0.000 0.476 286 T N -2.416 112.145 114.554 0.013 0.000 3.358 286 T HA 0.145 4.496 4.350 0.001 0.000 0.263 286 T C 0.828 175.535 174.700 0.011 0.000 0.998 286 T CA -0.083 62.022 62.100 0.009 0.000 1.130 286 T CB -0.236 68.633 68.868 0.002 0.000 1.165 286 T HN 0.597 nan 8.240 nan 0.000 0.426 287 Q N 2.385 122.191 119.800 0.010 0.000 3.047 287 Q HA 0.239 4.580 4.340 0.001 0.000 0.273 287 Q C 1.395 177.409 176.000 0.023 0.000 1.243 287 Q CA -0.106 55.704 55.803 0.012 0.000 0.929 287 Q CB -0.031 28.711 28.738 0.007 0.000 1.721 287 Q HN 0.502 nan 8.270 nan 0.000 0.471 288 R N 1.551 122.065 120.500 0.023 0.000 2.080 288 R HA -0.206 4.134 4.340 0.001 0.000 0.236 288 R C 1.742 178.060 176.300 0.029 0.000 1.137 288 R CA 1.825 57.944 56.100 0.031 0.000 0.943 288 R CB 0.101 30.416 30.300 0.026 0.000 0.846 288 R HN 0.561 nan 8.270 nan 0.000 0.431 289 E N 0.352 120.563 120.200 0.019 0.000 2.085 289 E HA -0.255 4.096 4.350 0.001 0.000 0.194 289 E C 1.846 178.453 176.600 0.012 0.000 0.994 289 E CA 1.638 58.047 56.400 0.015 0.000 0.801 289 E CB -0.093 29.612 29.700 0.009 0.000 0.743 289 E HN 0.461 nan 8.360 nan 0.000 0.453 290 E N 0.123 120.330 120.200 0.011 0.000 2.051 290 E HA -0.182 4.169 4.350 0.001 0.000 0.192 290 E C 2.194 178.802 176.600 0.012 0.000 0.991 290 E CA 1.369 57.772 56.400 0.005 0.000 0.799 290 E CB -0.047 29.656 29.700 0.004 0.000 0.748 290 E HN 0.390 nan 8.360 nan 0.000 0.449 291 I N 0.942 121.538 120.570 0.043 0.000 2.286 291 I HA -0.212 3.959 4.170 0.001 0.000 0.245 291 I C 2.342 178.501 176.117 0.069 0.000 1.104 291 I CA 0.858 62.210 61.300 0.087 0.000 1.397 291 I CB -0.302 37.781 38.000 0.138 0.000 1.072 291 I HN 0.152 nan 8.210 nan 0.000 0.417 292 D N 0.759 121.192 120.400 0.055 0.000 2.172 292 D HA -0.231 4.410 4.640 0.001 0.000 0.196 292 D C 2.162 178.476 176.300 0.023 0.000 0.999 292 D CA 1.437 55.466 54.000 0.048 0.000 0.856 292 D CB 0.001 40.823 40.800 0.037 0.000 0.934 292 D HN 0.245 nan 8.370 nan 0.000 0.453 293 Q N -0.363 119.437 119.800 -0.001 0.000 2.061 293 Q HA -0.135 4.205 4.340 0.001 0.000 0.204 293 Q C 2.352 178.315 176.000 -0.061 0.000 0.984 293 Q CA 0.546 56.334 55.803 -0.025 0.000 0.846 293 Q CB -0.426 28.292 28.738 -0.033 0.000 0.902 293 Q HN 0.368 nan 8.270 nan 0.000 0.421 294 L N 0.949 122.101 121.223 -0.117 0.000 2.042 294 L HA -0.222 4.119 4.340 0.001 0.000 0.210 294 L C 2.495 179.261 176.870 -0.174 0.000 1.076 294 L CA 1.792 56.461 54.840 -0.285 0.000 0.749 294 L CB -1.320 40.366 42.059 -0.622 0.000 0.893 294 L HN 0.414 nan 8.230 nan 0.000 0.432 295 Q N -0.099 119.695 119.800 -0.010 0.000 1.993 295 Q HA -0.233 4.108 4.340 0.001 0.000 0.202 295 Q C 2.159 178.196 176.000 0.061 0.000 0.984 295 Q CA 1.754 57.609 55.803 0.086 0.000 0.837 295 Q CB -0.108 28.705 28.738 0.126 0.000 0.902 295 Q HN 0.425 nan 8.270 nan 0.000 0.423 296 E N 0.169 120.395 120.200 0.043 0.000 2.130 296 E HA -0.271 4.080 4.350 0.001 0.000 0.196 296 E C 1.849 178.468 176.600 0.031 0.000 0.998 296 E CA 1.426 57.852 56.400 0.045 0.000 0.806 296 E CB -0.003 29.715 29.700 0.029 0.000 0.738 296 E HN 0.462 nan 8.360 nan 0.000 0.459 297 E N -0.294 119.905 120.200 -0.002 0.000 2.072 297 E HA -0.195 4.155 4.350 0.001 0.000 0.191 297 E C 2.042 178.646 176.600 0.007 0.000 0.985 297 E CA 0.844 57.236 56.400 -0.014 0.000 0.801 297 E CB 0.012 29.678 29.700 -0.057 0.000 0.750 297 E HN 0.129 nan 8.360 nan 0.000 0.452 298 M N 0.612 120.219 119.600 0.012 0.000 2.159 298 M HA -0.073 4.408 4.480 0.001 0.000 0.263 298 M C 1.939 178.301 176.300 0.104 0.000 1.063 298 M CA 1.646 56.982 55.300 0.059 0.000 1.110 298 M CB -0.317 32.345 32.600 0.103 0.000 1.374 298 M HN 0.227 nan 8.290 nan 0.000 0.411 299 A N -0.358 122.536 122.820 0.124 0.000 1.841 299 A HA -0.118 4.202 4.320 0.001 0.000 0.214 299 A C 2.174 179.858 177.584 0.166 0.000 1.195 299 A CA 1.544 53.702 52.037 0.203 0.000 0.611 299 A CB -1.114 18.026 19.000 0.232 0.000 0.835 299 A HN 0.480 nan 8.150 nan 0.000 0.443 300 L N -0.282 120.989 121.223 0.081 0.000 2.010 300 L HA -0.302 4.038 4.340 0.001 0.000 0.219 300 L C 2.577 179.471 176.870 0.040 0.000 1.077 300 L CA 2.007 56.861 54.840 0.024 0.000 0.773 300 L CB -0.652 41.413 42.059 0.010 0.000 0.892 300 L HN 0.454 nan 8.230 nan 0.000 0.436 301 I N -0.892 119.713 120.570 0.058 0.000 2.208 301 I HA -0.349 3.822 4.170 0.001 0.000 0.245 301 I C 2.516 178.698 176.117 0.109 0.000 1.097 301 I CA 1.092 62.434 61.300 0.070 0.000 1.363 301 I CB -0.413 37.621 38.000 0.058 0.000 1.051 301 I HN 0.345 nan 8.210 nan 0.000 0.413 302 L N 1.146 122.448 121.223 0.132 0.000 2.017 302 L HA -0.267 4.073 4.340 0.001 0.000 0.208 302 L C 2.157 179.156 176.870 0.215 0.000 1.073 302 L CA 2.301 57.245 54.840 0.174 0.000 0.745 302 L CB -0.949 41.231 42.059 0.202 0.000 0.894 302 L HN 0.424 nan 8.230 nan 0.000 0.432 303 N N -0.401 118.405 118.700 0.176 0.000 2.058 303 N HA -0.235 4.505 4.740 0.001 0.000 0.191 303 N C 1.495 177.014 175.510 0.015 0.000 1.037 303 N CA 1.520 54.583 53.050 0.022 0.000 0.848 303 N CB 0.090 38.363 38.487 -0.357 0.000 1.021 303 N HN 0.357 nan 8.380 nan 0.000 0.422 304 N N 0.076 118.785 118.700 0.015 0.000 2.060 304 N HA -0.230 4.511 4.740 0.001 0.000 0.195 304 N C 1.560 177.093 175.510 0.039 0.000 1.028 304 N CA 1.331 54.389 53.050 0.014 0.000 0.861 304 N CB -0.729 37.773 38.487 0.026 0.000 1.029 304 N HN 0.408 nan 8.380 nan 0.000 0.428 305 H N -0.039 119.038 119.070 0.011 0.000 2.387 305 H HA 0.049 4.605 4.556 0.001 0.000 0.299 305 H C 1.823 177.156 175.328 0.009 0.000 1.099 305 H CA 1.458 57.514 56.048 0.014 0.000 1.315 305 H CB -0.111 29.667 29.762 0.026 0.000 1.380 305 H HN 0.211 nan 8.280 nan 0.000 0.513 306 I N -0.412 120.206 120.570 0.080 0.000 2.110 306 I HA -0.290 3.880 4.170 0.001 0.000 0.236 306 I C 2.447 178.535 176.117 -0.048 0.000 1.068 306 I CA 1.375 62.693 61.300 0.029 0.000 1.333 306 I CB -0.340 37.715 38.000 0.092 0.000 1.054 306 I HN 0.312 nan 8.210 nan 0.000 0.402 307 M N 0.709 120.283 119.600 -0.042 0.000 2.088 307 M HA -0.241 4.239 4.480 0.001 0.000 0.256 307 M C 1.593 177.845 176.300 -0.080 0.000 1.071 307 M CA 1.953 57.215 55.300 -0.064 0.000 1.097 307 M CB -1.001 31.561 32.600 -0.062 0.000 1.315 307 M HN 0.287 nan 8.290 nan 0.000 0.406 308 E N 0.773 120.917 120.200 -0.094 0.000 2.441 308 E HA -0.107 4.244 4.350 0.001 0.000 0.210 308 E C 0.537 177.051 176.600 -0.145 0.000 1.306 308 E CA 0.422 56.758 56.400 -0.106 0.000 1.307 308 E CB -0.370 29.271 29.700 -0.099 0.000 1.297 308 E HN 0.530 nan 8.360 nan 0.000 0.440 309 Q N 0.634 120.356 119.800 -0.130 0.000 2.330 309 Q HA 0.060 4.400 4.340 0.001 0.000 0.290 309 Q C -0.829 175.120 176.000 -0.085 0.000 0.805 309 Q CA -0.277 55.450 55.803 -0.127 0.000 1.054 309 Q CB 0.316 28.943 28.738 -0.185 0.000 1.367 309 Q HN 0.357 nan 8.270 nan 0.000 0.387 310 Q N 0.598 120.353 119.800 -0.076 0.000 2.469 310 Q HA -0.038 4.302 4.340 0.001 0.000 0.317 310 Q C 0.366 176.329 176.000 -0.060 0.000 1.224 310 Q CA 1.091 56.853 55.803 -0.068 0.000 1.014 310 Q CB 0.081 28.782 28.738 -0.063 0.000 1.297 310 Q HN 0.627 nan 8.270 nan 0.000 0.456 311 S N 1.019 116.681 115.700 -0.063 0.000 3.131 311 S HA -0.290 4.181 4.470 0.001 0.000 0.297 311 S C 0.129 174.701 174.600 -0.046 0.000 1.484 311 S CA 0.833 58.999 58.200 -0.056 0.000 1.188 311 S CB 0.160 63.327 63.200 -0.055 0.000 0.628 311 S HN 0.844 nan 8.310 nan 0.000 0.385 312 R N 0.087 120.563 120.500 -0.041 0.000 3.364 312 R HA -0.139 4.202 4.340 0.001 0.000 0.283 312 R C 0.503 176.780 176.300 -0.038 0.000 1.128 312 R CA 0.931 57.008 56.100 -0.038 0.000 0.762 312 R CB -2.751 27.526 30.300 -0.039 0.000 1.336 312 R HN 1.563 nan 8.270 nan 0.000 0.429 313 L N -5.600 115.606 121.223 -0.027 0.000 2.009 313 L HA -0.160 4.180 4.340 0.001 0.000 0.371 313 L C 1.514 178.384 176.870 0.001 0.000 1.075 313 L CA 0.564 55.400 54.840 -0.006 0.000 1.785 313 L CB -0.990 41.064 42.059 -0.008 0.000 2.259 313 L HN 0.137 nan 8.230 nan 0.000 0.501 314 Q N 3.292 123.076 119.800 -0.027 0.000 2.301 314 Q HA -0.452 3.888 4.340 0.001 0.000 0.255 314 Q C 1.225 177.197 176.000 -0.048 0.000 1.077 314 Q CA 3.546 59.318 55.803 -0.052 0.000 0.954 314 Q CB -1.701 26.992 28.738 -0.075 0.000 0.981 314 Q HN 1.618 nan 8.270 nan 0.000 0.510 315 S N -0.459 115.216 115.700 -0.042 0.000 3.257 315 S HA -0.393 4.078 4.470 0.001 0.000 0.300 315 S C 0.936 175.488 174.600 -0.080 0.000 1.275 315 S CA 1.624 59.816 58.200 -0.014 0.000 1.023 315 S CB -1.526 61.687 63.200 0.021 0.000 1.180 315 S HN 0.782 nan 8.310 nan 0.000 0.660 316 R N 1.003 121.383 120.500 -0.201 0.000 1.896 316 R HA -0.298 4.043 4.340 0.001 0.000 0.151 316 R C 0.575 176.665 176.300 -0.350 0.000 0.916 316 R CA 2.874 58.731 56.100 -0.406 0.000 0.266 316 R CB -1.978 27.834 30.300 -0.815 0.000 0.578 316 R HN 0.867 nan 8.270 nan 0.000 0.235 317 F N 2.764 122.733 119.950 0.032 0.000 2.660 317 F HA 0.030 4.558 4.527 0.002 0.000 0.342 317 F C 1.885 177.717 175.800 0.053 0.000 1.222 317 F CA 0.031 58.062 58.000 0.052 0.000 1.396 317 F CB -0.399 38.624 39.000 0.038 0.000 1.466 317 F HN 0.185 nan 8.300 nan 0.000 0.588 318 L N -0.030 121.262 121.223 0.115 0.000 2.141 318 L HA -0.238 4.103 4.340 0.001 0.000 0.209 318 L C 2.071 179.007 176.870 0.110 0.000 1.094 318 L CA 1.956 56.845 54.840 0.081 0.000 0.763 318 L CB -0.722 41.360 42.059 0.038 0.000 0.908 318 L HN 0.424 nan 8.230 nan 0.000 0.437 319 Y N 0.630 120.957 120.300 0.045 0.000 2.314 319 Y HA -0.058 4.492 4.550 0.001 0.000 0.293 319 Y C 2.431 178.370 175.900 0.065 0.000 1.129 319 Y CA 1.570 59.698 58.100 0.047 0.000 1.201 319 Y CB -0.073 38.416 38.460 0.048 0.000 0.999 319 Y HN 0.204 nan 8.280 nan 0.000 0.541 320 A N 0.419 123.393 122.820 0.256 0.000 1.969 320 A HA -0.123 4.198 4.320 0.001 0.000 0.218 320 A C 2.131 179.731 177.584 0.027 0.000 1.169 320 A CA 1.638 53.772 52.037 0.161 0.000 0.635 320 A CB -0.395 18.745 19.000 0.233 0.000 0.810 320 A HN 0.506 nan 8.150 nan 0.000 0.445 321 K N -0.289 120.133 120.400 0.037 0.000 2.062 321 K HA 0.091 4.412 4.320 0.001 0.000 0.205 321 K C 1.755 178.318 176.600 -0.062 0.000 1.051 321 K CA 1.095 57.377 56.287 -0.008 0.000 0.941 321 K CB -0.321 32.184 32.500 0.007 0.000 0.719 321 K HN 0.429 nan 8.250 nan 0.000 0.440 322 L N 0.529 121.688 121.223 -0.106 0.000 2.131 322 L HA -0.158 4.183 4.340 0.001 0.000 0.210 322 L C 2.352 179.136 176.870 -0.143 0.000 1.092 322 L CA 0.659 55.423 54.840 -0.126 0.000 0.759 322 L CB -0.385 41.578 42.059 -0.159 0.000 0.903 322 L HN 0.239 nan 8.230 nan 0.000 0.435 323 M N -0.284 119.181 119.600 -0.223 0.000 2.229 323 M HA -0.052 4.428 4.480 0.001 0.000 0.264 323 M C 2.320 178.572 176.300 -0.080 0.000 1.063 323 M CA 1.490 56.679 55.300 -0.185 0.000 1.114 323 M CB -1.754 30.716 32.600 -0.216 0.000 1.387 323 M HN 0.252 nan 8.290 nan 0.000 0.420 324 G N 0.380 109.145 108.800 -0.058 0.000 2.453 324 G HA2 -0.155 3.806 3.960 0.001 0.000 0.215 324 G HA3 -0.155 3.806 3.960 0.001 0.000 0.215 324 G C 1.656 176.557 174.900 0.003 0.000 1.201 324 G CA 0.393 45.478 45.100 -0.023 0.000 0.784 324 G HN 0.406 nan 8.290 nan 0.000 0.545 325 L N 0.168 121.404 121.223 0.021 0.000 2.081 325 L HA -0.091 4.250 4.340 0.001 0.000 0.212 325 L C 2.861 179.806 176.870 0.126 0.000 1.080 325 L CA 0.653 55.568 54.840 0.126 0.000 0.754 325 L CB -0.395 41.733 42.059 0.114 0.000 0.893 325 L HN 0.201 nan 8.230 nan 0.000 0.433 326 L N -0.817 120.429 121.223 0.038 0.000 2.275 326 L HA -0.133 4.207 4.340 0.001 0.000 0.215 326 L C 2.713 179.565 176.870 -0.030 0.000 1.119 326 L CA 0.741 55.581 54.840 -0.001 0.000 0.790 326 L CB -0.616 41.431 42.059 -0.021 0.000 0.919 326 L HN 0.234 nan 8.230 nan 0.000 0.443 327 A N -0.219 122.589 122.820 -0.020 0.000 1.935 327 A HA -0.136 4.185 4.320 0.001 0.000 0.214 327 A C 1.815 179.375 177.584 -0.040 0.000 1.178 327 A CA 1.289 53.309 52.037 -0.028 0.000 0.640 327 A CB -0.263 18.726 19.000 -0.018 0.000 0.825 327 A HN 0.270 nan 8.150 nan 0.000 0.447 328 D N -0.196 120.190 120.400 -0.023 0.000 2.144 328 D HA -0.090 4.551 4.640 0.001 0.000 0.200 328 D C 1.691 177.897 176.300 -0.157 0.000 0.978 328 D CA 0.552 54.530 54.000 -0.037 0.000 0.833 328 D CB -0.206 40.631 40.800 0.062 0.000 0.961 328 D HN 0.218 nan 8.370 nan 0.000 0.470 329 L N 0.616 121.692 121.223 -0.245 0.000 2.012 329 L HA -0.120 4.220 4.340 0.001 0.000 0.210 329 L C 2.272 179.001 176.870 -0.234 0.000 1.073 329 L CA 1.377 55.972 54.840 -0.408 0.000 0.748 329 L CB -0.756 41.076 42.059 -0.378 0.000 0.891 329 L HN -0.121 nan 8.230 nan 0.000 0.431 330 R N -0.633 119.781 120.500 -0.144 0.000 2.112 330 R HA -0.183 4.158 4.340 0.001 0.000 0.242 330 R C 2.508 178.755 176.300 -0.087 0.000 1.137 330 R CA 2.038 58.081 56.100 -0.096 0.000 0.944 330 R CB -0.877 29.385 30.300 -0.063 0.000 0.857 330 R HN 0.324 nan 8.270 nan 0.000 0.435 331 S N -0.067 115.583 115.700 -0.083 0.000 2.353 331 S HA -0.111 4.359 4.470 0.001 0.000 0.222 331 S C 1.957 176.526 174.600 -0.051 0.000 1.035 331 S CA 1.483 59.642 58.200 -0.067 0.000 1.025 331 S CB -0.312 62.855 63.200 -0.055 0.000 0.902 331 S HN 0.252 nan 8.310 nan 0.000 0.440 332 I N 2.072 122.592 120.570 -0.084 0.000 2.208 332 I HA -0.263 3.907 4.170 0.001 0.000 0.245 332 I C 2.537 178.691 176.117 0.062 0.000 1.097 332 I CA 1.226 62.507 61.300 -0.032 0.000 1.363 332 I CB -0.487 37.353 38.000 -0.267 0.000 1.051 332 I HN 0.441 nan 8.210 nan 0.000 0.413 333 N N 1.171 119.830 118.700 -0.069 0.000 2.142 333 N HA -0.249 4.491 4.740 0.001 0.000 0.186 333 N C 1.707 177.232 175.510 0.025 0.000 1.023 333 N CA 1.545 54.547 53.050 -0.079 0.000 0.852 333 N CB -0.156 38.251 38.487 -0.133 0.000 0.998 333 N HN 0.242 nan 8.380 nan 0.000 0.424 334 N N 0.420 119.117 118.700 -0.004 0.000 2.334 334 N HA -0.104 4.636 4.740 0.001 0.000 0.187 334 N C 1.319 176.816 175.510 -0.023 0.000 1.016 334 N CA 1.254 54.297 53.050 -0.011 0.000 0.879 334 N CB -0.125 38.321 38.487 -0.069 0.000 0.965 334 N HN 0.363 nan 8.380 nan 0.000 0.438 335 A N -1.295 121.537 122.820 0.020 0.000 1.984 335 A HA 0.039 4.360 4.320 0.001 0.000 0.214 335 A C 1.853 179.413 177.584 -0.040 0.000 1.173 335 A CA 0.348 52.352 52.037 -0.055 0.000 0.673 335 A CB -0.741 18.278 19.000 0.032 0.000 0.830 335 A HN 0.422 nan 8.150 nan 0.000 0.453 336 Y N 1.670 121.912 120.300 -0.096 0.000 2.030 336 Y HA -0.347 4.204 4.550 0.001 0.000 0.274 336 Y C 3.202 179.078 175.900 -0.039 0.000 1.153 336 Y CA 2.248 60.292 58.100 -0.093 0.000 1.115 336 Y CB -0.242 38.224 38.460 0.009 0.000 0.969 336 Y HN 0.501 nan 8.280 nan 0.000 0.488 337 S N -0.886 114.943 115.700 0.216 0.000 2.423 337 S HA -0.305 4.166 4.470 0.001 0.000 0.238 337 S C 1.575 176.228 174.600 0.089 0.000 1.028 337 S CA 1.713 59.995 58.200 0.137 0.000 1.000 337 S CB -1.017 62.268 63.200 0.142 0.000 0.797 337 S HN 0.462 nan 8.310 nan 0.000 0.487 338 Y N 1.818 122.070 120.300 -0.079 0.000 2.231 338 Y HA 0.160 4.711 4.550 0.001 0.000 0.294 338 Y C 2.784 178.589 175.900 -0.157 0.000 1.120 338 Y CA 0.888 58.923 58.100 -0.109 0.000 1.141 338 Y CB -0.324 38.066 38.460 -0.116 0.000 1.022 338 Y HN 0.195 nan 8.280 nan 0.000 0.523 339 E N 0.250 120.388 120.200 -0.104 0.000 2.077 339 E HA -0.182 4.169 4.350 0.001 0.000 0.193 339 E C 2.367 178.900 176.600 -0.112 0.000 0.989 339 E CA 0.907 57.194 56.400 -0.187 0.000 0.800 339 E CB -0.586 28.876 29.700 -0.396 0.000 0.746 339 E HN 0.448 nan 8.360 nan 0.000 0.452 340 L N 0.920 122.089 121.223 -0.090 0.000 2.021 340 L HA -0.303 4.038 4.340 0.001 0.000 0.215 340 L C 2.711 179.539 176.870 -0.070 0.000 1.074 340 L CA 1.626 56.432 54.840 -0.057 0.000 0.760 340 L CB -0.521 41.524 42.059 -0.023 0.000 0.889 340 L HN 0.218 nan 8.230 nan 0.000 0.433 341 Q N -0.428 119.320 119.800 -0.086 0.000 1.993 341 Q HA -0.155 4.186 4.340 0.001 0.000 0.202 341 Q C 1.885 177.831 176.000 -0.090 0.000 0.984 341 Q CA 1.086 56.831 55.803 -0.097 0.000 0.837 341 Q CB -0.130 28.524 28.738 -0.139 0.000 0.902 341 Q HN 0.376 nan 8.270 nan 0.000 0.423 342 R N 0.459 120.904 120.500 -0.093 0.000 2.416 342 R HA -0.072 4.268 4.340 0.001 0.000 0.205 342 R C 0.458 176.700 176.300 -0.096 0.000 1.150 342 R CA 0.609 56.660 56.100 -0.082 0.000 1.139 342 R CB -0.073 30.186 30.300 -0.069 0.000 0.861 342 R HN 0.160 nan 8.270 nan 0.000 0.480 343 L N -0.788 120.373 121.223 -0.102 0.000 3.521 343 L HA 0.123 4.463 4.340 0.001 0.000 0.323 343 L C 0.671 177.482 176.870 -0.099 0.000 1.268 343 L CA 0.199 54.964 54.840 -0.126 0.000 1.064 343 L CB 0.261 42.207 42.059 -0.188 0.000 1.455 343 L HN 0.032 nan 8.230 nan 0.000 0.622 344 E N -0.040 120.115 120.200 -0.075 0.000 3.601 344 E HA -0.430 3.921 4.350 0.001 0.000 0.482 344 E C 1.066 177.635 176.600 -0.052 0.000 1.651 344 E CA 2.358 58.724 56.400 -0.058 0.000 1.195 344 E CB -0.727 28.942 29.700 -0.051 0.000 1.154 344 E HN 0.534 nan 8.360 nan 0.000 0.376 345 E N 0.946 121.116 120.200 -0.050 0.000 2.340 345 E HA -0.343 4.007 4.350 0.001 0.000 0.246 345 E C 2.089 178.669 176.600 -0.033 0.000 1.077 345 E CA 2.327 58.703 56.400 -0.040 0.000 1.060 345 E CB -0.831 28.841 29.700 -0.046 0.000 0.935 345 E HN 0.331 nan 8.360 nan 0.000 0.495 346 L N 1.627 122.823 121.223 -0.045 0.000 2.017 346 L HA -0.317 4.024 4.340 0.001 0.000 0.234 346 L C 2.603 179.466 176.870 -0.011 0.000 1.097 346 L CA 2.675 57.501 54.840 -0.024 0.000 0.816 346 L CB -1.135 40.904 42.059 -0.034 0.000 0.914 346 L HN 0.177 nan 8.230 nan 0.000 0.444 347 S N -0.653 115.036 115.700 -0.019 0.000 2.422 347 S HA -0.400 4.070 4.470 0.001 0.000 0.248 347 S C 1.989 176.584 174.600 -0.009 0.000 1.069 347 S CA 2.086 60.278 58.200 -0.014 0.000 1.214 347 S CB -1.200 61.986 63.200 -0.023 0.000 1.122 347 S HN 0.717 nan 8.310 nan 0.000 0.432 348 A N 1.353 124.166 122.820 -0.012 0.000 1.892 348 A HA -0.156 4.165 4.320 0.001 0.000 0.218 348 A C 2.227 179.810 177.584 -0.002 0.000 1.188 348 A CA 2.073 54.105 52.037 -0.007 0.000 0.631 348 A CB -0.767 18.228 19.000 -0.009 0.000 0.822 348 A HN 0.526 nan 8.150 nan 0.000 0.447 349 M N -1.229 118.371 119.600 -0.001 0.000 2.106 349 M HA -0.102 4.379 4.480 0.001 0.000 0.259 349 M C 0.957 177.260 176.300 0.004 0.000 1.068 349 M CA 1.660 56.964 55.300 0.006 0.000 1.100 349 M CB -0.252 32.354 32.600 0.010 0.000 1.351 349 M HN 0.417 nan 8.290 nan 0.000 0.404 350 T N -0.243 114.312 114.554 0.002 0.000 3.009 350 T HA 0.312 4.663 4.350 0.001 0.000 0.346 350 T C -2.384 172.316 174.700 -0.000 0.000 1.092 350 T CA -1.941 60.157 62.100 -0.003 0.000 1.080 350 T CB 1.161 70.026 68.868 -0.006 0.000 1.037 350 T HN -0.113 nan 8.240 nan 0.000 0.487 351 P HA 0.029 nan 4.420 nan 0.000 0.217 351 P C 1.657 178.956 177.300 -0.001 0.000 1.154 351 P CA 0.059 63.158 63.100 -0.001 0.000 0.841 351 P CB 0.156 31.855 31.700 -0.000 0.000 0.788 352 L N -0.509 120.711 121.223 -0.005 0.000 1.990 352 L HA -0.166 4.174 4.340 0.001 0.000 0.213 352 L C 2.191 179.058 176.870 -0.006 0.000 1.072 352 L CA 1.854 56.688 54.840 -0.010 0.000 0.755 352 L CB -1.453 40.594 42.059 -0.020 0.000 0.889 352 L HN -0.110 nan 8.230 nan 0.000 0.432 353 L N -0.953 120.270 121.223 0.001 0.000 2.131 353 L HA -0.118 4.223 4.340 0.001 0.000 0.210 353 L C 2.291 179.183 176.870 0.037 0.000 1.092 353 L CA 1.208 56.064 54.840 0.026 0.000 0.759 353 L CB -0.871 41.221 42.059 0.054 0.000 0.903 353 L HN 0.522 nan 8.230 nan 0.000 0.435 354 G N -0.956 107.857 108.800 0.022 0.000 2.422 354 G HA2 -0.283 3.678 3.960 0.001 0.000 0.218 354 G HA3 -0.283 3.678 3.960 0.001 0.000 0.218 354 G C 1.394 176.301 174.900 0.011 0.000 1.140 354 G CA 0.671 45.781 45.100 0.017 0.000 0.775 354 G HN 0.362 nan 8.290 nan 0.000 0.545 355 E N 0.064 120.267 120.200 0.005 0.000 2.028 355 E HA -0.041 4.310 4.350 0.001 0.000 0.190 355 E C 2.473 179.075 176.600 0.002 0.000 0.984 355 E CA 0.361 56.761 56.400 0.002 0.000 0.800 355 E CB -0.158 29.541 29.700 -0.002 0.000 0.758 355 E HN 0.173 nan 8.360 nan 0.000 0.448 356 I N 1.418 121.988 120.570 -0.001 0.000 2.145 356 I HA -0.329 3.842 4.170 0.001 0.000 0.244 356 I C 2.462 178.578 176.117 -0.003 0.000 1.075 356 I CA 1.612 62.907 61.300 -0.008 0.000 1.332 356 I CB -1.285 36.701 38.000 -0.024 0.000 1.033 356 I HN 0.498 nan 8.210 nan 0.000 0.410 357 C N -2.274 117.035 119.300 0.016 0.000 2.906 357 C HA 0.361 4.821 4.460 0.001 0.000 0.274 357 C C 1.655 176.662 174.990 0.027 0.000 1.257 357 C CA -0.678 58.356 59.018 0.027 0.000 1.695 357 C CB -0.704 27.076 27.740 0.068 0.000 1.958 357 C HN 0.339 nan 8.230 nan 0.000 0.619 358 S N 0.000 115.710 115.700 0.016 0.000 2.498 358 S HA 0.000 4.471 4.470 0.001 0.000 0.327 358 S CA 0.000 58.204 58.200 0.007 0.000 1.107 358 S CB 0.000 63.200 63.200 -0.001 0.000 0.593 358 S HN 0.000 nan 8.310 nan 0.000 0.517