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 1xnx_1_B DATA FIRST_RESID 120 DATA SEQUENCE QKELVQILLG AHTRHVGPLF DQFVQFKPPA YLFMHHRPFQ PRGPVLPLLT DATA SEQUENCE HFADINTFMV QQIIKFTKDL PLFRSLTMED QISLLKGAAV EILHISLNTT DATA SEQUENCE FCLQTENFFC GPLCYKMEDA VHAGFQYEFL ESILHFHKNL KGLHLQEPEY DATA SEQUENCE VLMAATALFS PDRPGVTQRE EIDQLQEEMA LILNNHIMEQ QSRLQSRFLY DATA SEQUENCE AKLMGLLADL RSINNAYSYE LQRLXXXXXX TPLLGEIC 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 120 Q HA 0.000 nan 4.340 nan 0.000 0.214 120 Q C 0.000 176.024 176.000 0.039 0.000 1.003 120 Q CA 0.000 55.819 55.803 0.027 0.000 1.022 120 Q CB 0.000 28.752 28.738 0.024 0.000 1.108 121 K N 1.788 122.215 120.400 0.045 0.000 2.585 121 K HA -0.021 4.299 4.320 -0.000 0.000 0.194 121 K C 1.379 178.014 176.600 0.058 0.000 1.037 121 K CA 1.165 57.489 56.287 0.061 0.000 0.964 121 K CB 0.088 32.626 32.500 0.064 0.000 0.787 121 K HN 0.284 nan 8.250 nan 0.000 0.488 122 E N -0.081 120.148 120.200 0.047 0.000 2.400 122 E HA -0.051 4.299 4.350 -0.000 0.000 0.195 122 E C 1.403 178.032 176.600 0.049 0.000 1.012 122 E CA 0.186 56.613 56.400 0.046 0.000 0.875 122 E CB 0.205 29.928 29.700 0.037 0.000 0.859 122 E HN 0.213 nan 8.360 nan 0.000 0.498 123 L N 0.487 121.738 121.223 0.047 0.000 2.291 123 L HA -0.033 4.307 4.340 -0.000 0.000 0.214 123 L C 1.660 178.567 176.870 0.061 0.000 1.120 123 L CA 1.104 55.973 54.840 0.049 0.000 0.799 123 L CB -0.013 42.071 42.059 0.041 0.000 0.925 123 L HN -0.091 nan 8.230 nan 0.000 0.446 124 V N -0.070 119.880 119.914 0.060 0.000 3.573 124 V HA 0.024 4.144 4.120 -0.000 0.000 0.270 124 V C 1.926 178.062 176.094 0.071 0.000 1.221 124 V CA 0.561 62.896 62.300 0.059 0.000 1.163 124 V CB -0.538 31.313 31.823 0.047 0.000 0.847 124 V HN 0.490 nan 8.190 nan 0.000 0.468 125 Q N -0.722 119.121 119.800 0.072 0.000 2.396 125 Q HA 0.299 4.639 4.340 -0.000 0.000 0.220 125 Q C 2.108 178.157 176.000 0.082 0.000 0.900 125 Q CA 0.646 56.493 55.803 0.075 0.000 0.925 125 Q CB 0.634 29.409 28.738 0.063 0.000 1.065 125 Q HN 0.543 nan 8.270 nan 0.000 0.535 126 I N 0.569 121.185 120.570 0.077 0.000 2.233 126 I HA -0.232 3.938 4.170 -0.000 0.000 0.243 126 I C 2.153 178.333 176.117 0.105 0.000 1.093 126 I CA 0.925 62.271 61.300 0.076 0.000 1.380 126 I CB -0.182 37.854 38.000 0.059 0.000 1.067 126 I HN 0.102 nan 8.210 nan 0.000 0.413 127 L N -0.060 121.235 121.223 0.120 0.000 2.017 127 L HA -0.243 4.097 4.340 -0.000 0.000 0.208 127 L C 2.548 179.578 176.870 0.267 0.000 1.073 127 L CA 0.989 55.947 54.840 0.197 0.000 0.745 127 L CB -0.563 41.601 42.059 0.175 0.000 0.894 127 L HN 0.277 nan 8.230 nan 0.000 0.432 128 L N 0.078 121.408 121.223 0.177 0.000 2.042 128 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 128 L C 2.543 179.528 176.870 0.192 0.000 1.076 128 L CA 2.251 57.193 54.840 0.171 0.000 0.749 128 L CB -1.870 40.259 42.059 0.117 0.000 0.893 128 L HN 0.321 nan 8.230 nan 0.000 0.432 129 G N -1.621 107.276 108.800 0.162 0.000 2.464 129 G HA2 -0.052 3.908 3.960 -0.000 0.000 0.217 129 G HA3 -0.052 3.908 3.960 -0.000 0.000 0.217 129 G C 1.698 176.703 174.900 0.175 0.000 1.138 129 G CA 0.717 45.898 45.100 0.135 0.000 0.793 129 G HN 0.493 nan 8.290 nan 0.000 0.539 130 A N 0.449 123.430 122.820 0.268 0.000 1.872 130 A HA 0.001 4.321 4.320 -0.000 0.000 0.214 130 A C 2.067 179.998 177.584 0.579 0.000 1.187 130 A CA 1.875 54.150 52.037 0.397 0.000 0.614 130 A CB -0.732 18.436 19.000 0.279 0.000 0.826 130 A HN 0.419 nan 8.150 nan 0.000 0.442 131 H N 0.524 119.863 119.070 0.448 0.000 2.321 131 H HA -0.115 4.441 4.556 -0.000 0.000 0.300 131 H C 2.485 177.846 175.328 0.054 0.000 1.087 131 H CA 2.738 58.840 56.048 0.091 0.000 1.319 131 H CB -0.247 29.513 29.762 -0.004 0.000 1.379 131 H HN 0.566 nan 8.280 nan 0.000 0.501 132 T N -1.535 113.115 114.554 0.160 0.000 2.833 132 T HA -0.120 4.230 4.350 -0.000 0.000 0.269 132 T C 2.069 176.757 174.700 -0.019 0.000 1.054 132 T CA 1.183 63.320 62.100 0.062 0.000 1.135 132 T CB -0.094 68.824 68.868 0.083 0.000 0.869 132 T HN 0.295 nan 8.240 nan 0.000 0.466 133 R N 0.209 120.680 120.500 -0.049 0.000 2.075 133 R HA 0.060 4.399 4.340 -0.000 0.000 0.226 133 R C 2.172 178.266 176.300 -0.344 0.000 1.114 133 R CA 1.573 57.537 56.100 -0.227 0.000 0.972 133 R CB -0.213 29.876 30.300 -0.351 0.000 0.869 133 R HN 0.619 nan 8.270 nan 0.000 0.437 134 H N -1.722 117.350 119.070 0.003 0.000 2.729 134 H HA 0.152 4.708 4.556 -0.000 0.000 0.263 134 H C 1.394 176.604 175.328 -0.197 0.000 0.961 134 H CA 0.094 56.112 56.048 -0.051 0.000 1.217 134 H CB 0.951 30.720 29.762 0.012 0.000 1.447 134 H HN -0.106 nan 8.280 nan 0.000 0.496 135 V N -0.352 119.430 119.914 -0.219 0.000 3.635 135 V HA 0.156 4.276 4.120 -0.000 0.000 0.266 135 V C 2.312 178.215 176.094 -0.318 0.000 1.316 135 V CA 0.935 62.965 62.300 -0.450 0.000 1.060 135 V CB 0.364 31.648 31.823 -0.898 0.000 0.820 135 V HN 0.531 nan 8.190 nan 0.000 0.447 136 G N 2.430 111.117 108.800 -0.188 0.000 2.484 136 G HA2 -0.147 3.813 3.960 -0.000 0.000 0.215 136 G HA3 -0.147 3.813 3.960 -0.000 0.000 0.215 136 G C 0.080 175.005 174.900 0.043 0.000 1.219 136 G CA 1.271 46.357 45.100 -0.024 0.000 0.791 136 G HN 0.564 nan 8.290 nan 0.000 0.550 137 P HA 0.138 nan 4.420 nan 0.000 0.255 137 P C 1.626 178.922 177.300 -0.007 0.000 1.301 137 P CA -0.127 62.992 63.100 0.031 0.000 0.817 137 P CB 0.287 32.012 31.700 0.041 0.000 1.259 138 L N 0.486 121.598 121.223 -0.185 0.000 1.971 138 L HA -0.178 4.162 4.340 -0.000 0.000 0.215 138 L C 2.176 178.772 176.870 -0.457 0.000 1.072 138 L CA 2.229 56.821 54.840 -0.415 0.000 0.758 138 L CB -1.511 40.006 42.059 -0.904 0.000 0.889 138 L HN -0.160 nan 8.230 nan 0.000 0.433 139 F N -0.445 119.261 119.950 -0.407 0.000 2.269 139 F HA -0.172 4.355 4.527 -0.000 0.000 0.301 139 F C 2.014 177.446 175.800 -0.613 0.000 1.082 139 F CA 1.049 58.476 58.000 -0.956 0.000 1.360 139 F CB -0.845 37.822 39.000 -0.555 0.000 1.041 139 F HN 0.172 nan 8.300 nan 0.000 0.512 140 D N -0.422 119.939 120.400 -0.065 0.000 2.363 140 D HA -0.042 4.598 4.640 -0.000 0.000 0.226 140 D C 1.780 178.138 176.300 0.097 0.000 1.020 140 D CA 0.500 54.519 54.000 0.033 0.000 0.892 140 D CB -0.092 40.746 40.800 0.063 0.000 0.900 140 D HN 0.327 nan 8.370 nan 0.000 0.531 141 Q N -1.093 118.811 119.800 0.174 0.000 2.246 141 Q HA 0.155 4.495 4.340 -0.000 0.000 0.222 141 Q C 1.814 178.150 176.000 0.560 0.000 0.851 141 Q CA -0.204 55.778 55.803 0.298 0.000 0.945 141 Q CB 0.202 29.132 28.738 0.320 0.000 1.122 141 Q HN 0.461 nan 8.270 nan 0.000 0.508 142 F N 0.137 120.334 119.950 0.412 0.000 2.154 142 F HA -0.211 4.316 4.527 -0.000 0.000 0.301 142 F C 2.272 178.358 175.800 0.477 0.000 1.087 142 F CA 0.475 58.785 58.000 0.516 0.000 1.274 142 F CB -0.031 39.258 39.000 0.482 0.000 1.009 142 F HN -0.041 nan 8.300 nan 0.000 0.485 143 V N 0.474 120.651 119.914 0.439 0.000 2.982 143 V HA -0.251 3.869 4.120 -0.000 0.000 0.265 143 V C 1.938 178.131 176.094 0.165 0.000 1.122 143 V CA 1.626 64.061 62.300 0.225 0.000 1.143 143 V CB -0.392 31.528 31.823 0.162 0.000 0.726 143 V HN 0.338 nan 8.190 nan 0.000 0.507 144 Q N -0.783 119.070 119.800 0.088 0.000 2.389 144 Q HA 0.087 4.427 4.340 -0.000 0.000 0.204 144 Q C 0.476 176.224 176.000 -0.421 0.000 0.944 144 Q CA 0.606 56.248 55.803 -0.269 0.000 0.908 144 Q CB 0.066 28.442 28.738 -0.604 0.000 1.002 144 Q HN 0.754 nan 8.270 nan 0.000 0.493 145 F N 1.387 121.400 119.950 0.105 0.000 2.732 145 F HA 0.294 4.821 4.527 -0.000 0.000 0.312 145 F C 0.106 176.016 175.800 0.184 0.000 1.240 145 F CA -0.828 57.237 58.000 0.109 0.000 1.211 145 F CB -0.038 38.997 39.000 0.058 0.000 1.331 145 F HN -0.204 nan 8.300 nan 0.000 0.537 146 K N 0.725 121.232 120.400 0.179 0.000 3.730 146 K HA -0.187 4.133 4.320 -0.000 0.000 0.276 146 K C -2.653 173.955 176.600 0.013 0.000 0.904 146 K CA -0.083 56.263 56.287 0.098 0.000 0.741 146 K CB -1.202 31.348 32.500 0.082 0.000 1.542 146 K HN 0.279 nan 8.250 nan 0.000 0.446 147 P HA 0.188 nan 4.420 nan 0.000 0.286 147 P C -2.388 174.683 177.300 -0.382 0.000 1.269 147 P CA -1.573 61.154 63.100 -0.621 0.000 0.787 147 P CB 0.738 32.015 31.700 -0.705 0.000 0.920 148 P HA -0.052 nan 4.420 nan 0.000 0.265 148 P C 1.141 178.163 177.300 -0.463 0.000 1.187 148 P CA 0.303 63.082 63.100 -0.535 0.000 0.766 148 P CB 0.252 31.381 31.700 -0.951 0.000 0.820 149 A N 3.922 126.636 122.820 -0.177 0.000 1.971 149 A HA -0.270 4.050 4.320 -0.000 0.000 0.222 149 A C 1.802 179.468 177.584 0.138 0.000 1.182 149 A CA 2.282 54.361 52.037 0.071 0.000 0.649 149 A CB -1.915 17.094 19.000 0.015 0.000 0.818 149 A HN 0.769 nan 8.150 nan 0.000 0.458 150 Y N -0.853 119.520 120.300 0.123 0.000 2.483 150 Y HA 0.063 4.613 4.550 -0.000 0.000 0.291 150 Y C 1.465 177.408 175.900 0.070 0.000 1.143 150 Y CA 0.780 58.937 58.100 0.094 0.000 1.289 150 Y CB -1.024 37.468 38.460 0.053 0.000 0.983 150 Y HN 0.180 nan 8.280 nan 0.000 0.556 151 L N -1.130 120.049 121.223 -0.074 0.000 2.622 151 L HA -0.029 4.311 4.340 -0.000 0.000 0.233 151 L C 1.143 177.912 176.870 -0.169 0.000 1.156 151 L CA 0.601 55.349 54.840 -0.154 0.000 0.866 151 L CB -0.553 41.205 42.059 -0.502 0.000 0.980 151 L HN 0.194 nan 8.230 nan 0.000 0.448 152 F N -0.576 119.362 119.950 -0.019 0.000 2.789 152 F HA 0.134 4.661 4.527 0.000 0.000 0.300 152 F C 1.146 177.007 175.800 0.101 0.000 1.132 152 F CA 0.213 58.232 58.000 0.032 0.000 1.404 152 F CB 0.059 39.067 39.000 0.012 0.000 1.114 152 F HN -0.019 nan 8.300 nan 0.000 0.584 153 M N 0.268 120.037 119.600 0.281 0.000 2.336 153 M HA 0.201 4.681 4.480 -0.000 0.000 0.342 153 M C 1.236 177.688 176.300 0.253 0.000 1.128 153 M CA -0.447 55.004 55.300 0.251 0.000 1.016 153 M CB 1.195 33.909 32.600 0.190 0.000 1.665 153 M HN 0.098 nan 8.290 nan 0.000 0.445 154 H N 0.719 119.920 119.070 0.218 0.000 2.525 154 H HA 0.112 4.668 4.556 -0.000 0.000 0.275 154 H C -0.314 175.160 175.328 0.244 0.000 0.984 154 H CA 0.702 56.902 56.048 0.253 0.000 1.264 154 H CB 0.402 30.342 29.762 0.295 0.000 1.432 154 H HN 0.676 nan 8.280 nan 0.000 0.549 155 H N 1.537 120.268 119.070 -0.564 0.000 2.708 155 H HA 0.435 4.991 4.556 -0.000 0.000 0.320 155 H C -0.621 174.616 175.328 -0.151 0.000 0.991 155 H CA -0.645 55.162 56.048 -0.401 0.000 1.243 155 H CB 1.113 30.519 29.762 -0.593 0.000 1.446 155 H HN 0.503 nan 8.280 nan 0.000 0.502 156 R N 3.866 124.186 120.500 -0.299 0.000 2.663 156 R HA 0.421 4.761 4.340 -0.000 0.000 0.267 156 R C -3.071 173.126 176.300 -0.172 0.000 1.038 156 R CA -1.778 54.212 56.100 -0.183 0.000 0.886 156 R CB 1.057 31.337 30.300 -0.033 0.000 1.249 156 R HN 0.355 nan 8.270 nan 0.000 0.463 157 P HA 0.126 nan 4.420 nan 0.000 0.275 157 P C -1.088 176.210 177.300 -0.004 0.000 1.228 157 P CA -0.340 62.720 63.100 -0.067 0.000 0.786 157 P CB 0.494 32.153 31.700 -0.068 0.000 0.927 158 F N 2.815 122.684 119.950 -0.136 0.000 2.413 158 F HA 0.193 4.720 4.527 -0.000 0.000 0.359 158 F C 0.112 175.812 175.800 -0.168 0.000 1.122 158 F CA -0.392 57.520 58.000 -0.146 0.000 1.160 158 F CB 0.458 39.407 39.000 -0.084 0.000 1.146 158 F HN 0.246 nan 8.300 nan 0.000 0.514 159 Q N 8.704 128.174 119.800 -0.551 0.000 2.788 159 Q HA 0.219 4.559 4.340 -0.000 0.000 0.261 159 Q C -1.843 173.660 176.000 -0.828 0.000 1.029 159 Q CA -1.717 53.732 55.803 -0.591 0.000 0.848 159 Q CB 1.052 29.579 28.738 -0.353 0.000 1.185 159 Q HN 0.481 nan 8.270 nan 0.000 0.482 160 P HA -0.143 nan 4.420 nan 0.000 0.228 160 P C 0.572 177.731 177.300 -0.235 0.000 1.151 160 P CA 0.793 63.472 63.100 -0.701 0.000 0.770 160 P CB 0.339 31.687 31.700 -0.586 0.000 0.786 161 R N -0.149 120.215 120.500 -0.227 0.000 2.310 161 R HA 0.182 4.522 4.340 -0.000 0.000 0.202 161 R C 1.434 177.719 176.300 -0.026 0.000 0.933 161 R CA -0.006 56.048 56.100 -0.076 0.000 1.054 161 R CB -0.136 30.114 30.300 -0.084 0.000 0.985 161 R HN 0.186 nan 8.270 nan 0.000 0.489 162 G N 1.623 110.376 108.800 -0.078 0.000 2.599 162 G HA2 0.221 4.181 3.960 -0.000 0.000 0.264 162 G HA3 0.221 4.181 3.960 -0.000 0.000 0.264 162 G C -2.396 172.628 174.900 0.207 0.000 1.200 162 G CA -1.076 44.029 45.100 0.009 0.000 0.896 162 G HN -0.078 nan 8.290 nan 0.000 0.536 163 P HA 0.076 nan 4.420 nan 0.000 0.264 163 P C 0.968 178.376 177.300 0.180 0.000 1.183 163 P CA -0.090 63.100 63.100 0.149 0.000 0.763 163 P CB 1.103 32.876 31.700 0.121 0.000 0.807 164 V N 2.287 122.216 119.914 0.024 0.000 2.806 164 V HA -0.015 4.105 4.120 -0.000 0.000 0.239 164 V C 2.017 178.076 176.094 -0.057 0.000 1.113 164 V CA 0.376 62.589 62.300 -0.146 0.000 1.137 164 V CB -1.507 30.159 31.823 -0.263 0.000 0.865 164 V HN 0.377 nan 8.190 nan 0.000 0.482 165 L N 1.729 122.939 121.223 -0.023 0.000 2.034 165 L HA -0.115 4.225 4.340 -0.000 0.000 0.217 165 L C 0.319 177.191 176.870 0.003 0.000 1.077 165 L CA 3.271 58.106 54.840 -0.007 0.000 0.769 165 L CB -1.610 40.450 42.059 0.001 0.000 0.890 165 L HN 0.355 nan 8.230 nan 0.000 0.435 166 P HA -0.182 nan 4.420 nan 0.000 0.218 166 P C 1.845 179.133 177.300 -0.019 0.000 1.149 166 P CA 1.086 64.190 63.100 0.006 0.000 0.817 166 P CB -0.103 31.603 31.700 0.011 0.000 0.785 167 L N -0.795 120.410 121.223 -0.030 0.000 2.131 167 L HA 0.040 4.380 4.340 -0.000 0.000 0.206 167 L C 2.463 179.232 176.870 -0.169 0.000 1.087 167 L CA 1.289 56.047 54.840 -0.137 0.000 0.767 167 L CB -1.420 40.606 42.059 -0.054 0.000 0.917 167 L HN -0.197 nan 8.230 nan 0.000 0.441 168 L N -0.948 120.258 121.223 -0.028 0.000 2.083 168 L HA -0.210 4.130 4.340 -0.000 0.000 0.209 168 L C 2.288 179.201 176.870 0.072 0.000 1.083 168 L CA 1.723 56.606 54.840 0.071 0.000 0.752 168 L CB -0.812 41.270 42.059 0.038 0.000 0.899 168 L HN 0.279 nan 8.230 nan 0.000 0.433 169 T N -2.170 112.406 114.554 0.037 0.000 2.746 169 T HA -0.262 4.088 4.350 -0.000 0.000 0.267 169 T C 1.741 176.481 174.700 0.066 0.000 1.039 169 T CA 1.663 63.792 62.100 0.048 0.000 1.142 169 T CB -0.288 68.607 68.868 0.045 0.000 0.866 169 T HN 0.428 nan 8.240 nan 0.000 0.444 170 H N 0.708 119.745 119.070 -0.055 0.000 2.270 170 H HA -0.038 4.518 4.556 0.000 0.000 0.299 170 H C 1.800 177.133 175.328 0.008 0.000 1.077 170 H CA 1.561 57.577 56.048 -0.053 0.000 1.294 170 H CB -0.607 29.060 29.762 -0.158 0.000 1.371 170 H HN 0.242 nan 8.280 nan 0.000 0.491 171 F N 0.603 120.505 119.950 -0.079 0.000 2.192 171 F HA -0.128 4.399 4.527 0.000 0.000 0.301 171 F C 2.739 178.407 175.800 -0.221 0.000 1.079 171 F CA 1.056 58.943 58.000 -0.189 0.000 1.303 171 F CB -1.327 37.692 39.000 0.030 0.000 1.024 171 F HN 0.390 nan 8.300 nan 0.000 0.494 172 A N -0.169 122.687 122.820 0.061 0.000 1.872 172 A HA -0.143 4.177 4.320 -0.000 0.000 0.214 172 A C 2.086 179.598 177.584 -0.121 0.000 1.187 172 A CA 1.733 53.762 52.037 -0.013 0.000 0.614 172 A CB -0.787 18.224 19.000 0.019 0.000 0.826 172 A HN 0.219 nan 8.150 nan 0.000 0.442 173 D N 0.292 120.599 120.400 -0.156 0.000 2.097 173 D HA -0.158 4.482 4.640 -0.000 0.000 0.195 173 D C 1.933 177.884 176.300 -0.583 0.000 0.989 173 D CA 1.790 55.638 54.000 -0.252 0.000 0.827 173 D CB -0.410 40.332 40.800 -0.097 0.000 0.966 173 D HN 0.700 nan 8.370 nan 0.000 0.456 174 I N -1.604 118.530 120.570 -0.726 0.000 2.676 174 I HA -0.077 4.093 4.170 -0.000 0.000 0.259 174 I C 1.919 177.678 176.117 -0.597 0.000 1.194 174 I CA 0.974 61.740 61.300 -0.889 0.000 1.473 174 I CB -0.302 36.964 38.000 -1.223 0.000 1.096 174 I HN -0.108 nan 8.210 nan 0.000 0.443 175 N N 1.210 119.659 118.700 -0.419 0.000 2.142 175 N HA -0.167 4.573 4.740 -0.000 0.000 0.186 175 N C 1.679 177.044 175.510 -0.241 0.000 1.023 175 N CA 2.004 54.869 53.050 -0.309 0.000 0.852 175 N CB 0.008 38.377 38.487 -0.197 0.000 0.998 175 N HN 0.384 nan 8.380 nan 0.000 0.424 176 T N 0.694 115.130 114.554 -0.198 0.000 2.674 176 T HA -0.144 4.205 4.350 -0.000 0.000 0.265 176 T C 1.529 176.175 174.700 -0.089 0.000 1.039 176 T CA 1.236 63.265 62.100 -0.118 0.000 1.150 176 T CB -0.670 68.154 68.868 -0.073 0.000 0.864 176 T HN 0.326 nan 8.240 nan 0.000 0.427 177 F N 1.237 120.995 119.950 -0.320 0.000 2.091 177 F HA -0.233 4.294 4.527 -0.000 0.000 0.299 177 F C 2.375 178.057 175.800 -0.196 0.000 1.103 177 F CA 1.419 59.264 58.000 -0.258 0.000 1.228 177 F CB -0.232 38.482 39.000 -0.477 0.000 0.984 177 F HN 0.089 nan 8.300 nan 0.000 0.477 178 M N -0.322 119.010 119.600 -0.445 0.000 2.086 178 M HA -0.232 4.248 4.480 -0.000 0.000 0.261 178 M C 2.014 178.098 176.300 -0.361 0.000 1.067 178 M CA 1.603 56.600 55.300 -0.505 0.000 1.116 178 M CB -0.560 31.797 32.600 -0.406 0.000 1.348 178 M HN 0.081 nan 8.290 nan 0.000 0.407 179 V N 0.374 120.139 119.914 -0.249 0.000 2.332 179 V HA -0.310 3.810 4.120 -0.000 0.000 0.248 179 V C 2.216 178.221 176.094 -0.148 0.000 1.055 179 V CA 1.885 64.083 62.300 -0.170 0.000 1.038 179 V CB -0.847 30.904 31.823 -0.119 0.000 0.651 179 V HN 0.539 nan 8.190 nan 0.000 0.450 180 Q N -0.817 118.898 119.800 -0.141 0.000 2.084 180 Q HA -0.226 4.114 4.340 -0.000 0.000 0.202 180 Q C 2.420 178.338 176.000 -0.136 0.000 0.978 180 Q CA 1.416 57.164 55.803 -0.092 0.000 0.844 180 Q CB -0.180 28.558 28.738 -0.000 0.000 0.898 180 Q HN 0.621 nan 8.270 nan 0.000 0.426 181 Q N 0.172 119.822 119.800 -0.250 0.000 2.172 181 Q HA -0.039 4.301 4.340 -0.000 0.000 0.200 181 Q C 2.073 177.984 176.000 -0.148 0.000 0.964 181 Q CA 0.890 56.556 55.803 -0.229 0.000 0.855 181 Q CB 0.036 28.536 28.738 -0.397 0.000 0.918 181 Q HN 0.490 nan 8.270 nan 0.000 0.444 182 I N 0.360 120.833 120.570 -0.162 0.000 2.493 182 I HA -0.213 3.957 4.170 -0.000 0.000 0.254 182 I C 2.115 178.233 176.117 0.002 0.000 1.160 182 I CA 0.766 62.028 61.300 -0.064 0.000 1.445 182 I CB -0.172 37.761 38.000 -0.112 0.000 1.086 182 I HN 0.117 nan 8.210 nan 0.000 0.433 183 I N 0.717 121.247 120.570 -0.066 0.000 2.233 183 I HA -0.229 3.941 4.170 -0.000 0.000 0.243 183 I C 2.388 178.447 176.117 -0.098 0.000 1.093 183 I CA 1.256 62.517 61.300 -0.066 0.000 1.380 183 I CB -0.289 37.681 38.000 -0.051 0.000 1.067 183 I HN 0.119 nan 8.210 nan 0.000 0.413 184 K N 0.297 120.598 120.400 -0.166 0.000 2.209 184 K HA -0.210 4.110 4.320 -0.000 0.000 0.204 184 K C 2.038 178.396 176.600 -0.404 0.000 1.048 184 K CA 1.443 57.505 56.287 -0.375 0.000 0.940 184 K CB -0.260 31.878 32.500 -0.602 0.000 0.729 184 K HN 0.196 nan 8.250 nan 0.000 0.451 185 F N 2.318 122.089 119.950 -0.298 0.000 2.039 185 F HA -0.218 4.309 4.527 -0.000 0.000 0.294 185 F C 2.452 178.192 175.800 -0.100 0.000 1.130 185 F CA 2.118 60.055 58.000 -0.105 0.000 1.189 185 F CB -1.036 37.925 39.000 -0.066 0.000 0.983 185 F HN 0.019 nan 8.300 nan 0.000 0.471 186 T N -1.979 112.332 114.554 -0.404 0.000 3.025 186 T HA -0.199 4.151 4.350 -0.000 0.000 0.270 186 T C 1.810 176.361 174.700 -0.249 0.000 1.126 186 T CA 1.389 63.109 62.100 -0.633 0.000 1.105 186 T CB -0.653 67.721 68.868 -0.823 0.000 0.884 186 T HN 0.362 nan 8.240 nan 0.000 0.522 187 K N 0.689 121.012 120.400 -0.129 0.000 2.487 187 K HA 0.064 4.384 4.320 -0.000 0.000 0.192 187 K C 0.255 176.847 176.600 -0.012 0.000 1.027 187 K CA 0.481 56.767 56.287 -0.002 0.000 1.054 187 K CB 0.158 32.638 32.500 -0.034 0.000 0.824 187 K HN 0.256 nan 8.250 nan 0.000 0.510 188 D N -0.190 120.166 120.400 -0.073 0.000 2.535 188 D HA 0.145 4.785 4.640 -0.000 0.000 0.229 188 D C -0.980 175.294 176.300 -0.043 0.000 1.238 188 D CA -0.026 53.964 54.000 -0.017 0.000 0.824 188 D CB 0.568 41.401 40.800 0.056 0.000 1.045 188 D HN 0.039 nan 8.370 nan 0.000 0.500 189 L N 2.064 123.251 121.223 -0.059 0.000 2.283 189 L HA 0.337 4.677 4.340 -0.000 0.000 0.281 189 L C -1.260 175.681 176.870 0.119 0.000 1.033 189 L CA -1.555 53.282 54.840 -0.004 0.000 0.848 189 L CB 1.594 43.613 42.059 -0.066 0.000 1.226 189 L HN -0.167 nan 8.230 nan 0.000 0.429 190 P HA -0.217 nan 4.420 nan 0.000 0.214 190 P C 1.560 178.925 177.300 0.108 0.000 1.163 190 P CA 1.196 64.345 63.100 0.080 0.000 0.889 190 P CB 0.377 32.108 31.700 0.051 0.000 0.790 191 L N -2.183 119.114 121.223 0.123 0.000 2.270 191 L HA -0.152 4.188 4.340 -0.000 0.000 0.217 191 L C 2.590 179.613 176.870 0.255 0.000 1.107 191 L CA 1.616 56.528 54.840 0.121 0.000 0.772 191 L CB -1.707 40.387 42.059 0.058 0.000 0.902 191 L HN -0.064 nan 8.230 nan 0.000 0.439 192 F N 0.050 120.109 119.950 0.181 0.000 2.164 192 F HA -0.030 4.497 4.527 -0.000 0.000 0.287 192 F C 2.591 178.440 175.800 0.081 0.000 1.086 192 F CA 1.032 59.146 58.000 0.190 0.000 1.249 192 F CB -0.257 38.779 39.000 0.061 0.000 1.059 192 F HN -0.150 nan 8.300 nan 0.000 0.490 193 R N -0.116 120.397 120.500 0.021 0.000 2.117 193 R HA -0.113 4.227 4.340 -0.000 0.000 0.243 193 R C 1.355 177.587 176.300 -0.114 0.000 1.143 193 R CA 1.360 57.408 56.100 -0.087 0.000 0.968 193 R CB -0.948 29.362 30.300 0.016 0.000 0.863 193 R HN 0.147 nan 8.270 nan 0.000 0.444 194 S N 1.115 116.783 115.700 -0.054 0.000 3.305 194 S HA 0.166 4.636 4.470 -0.000 0.000 0.248 194 S C -0.023 174.532 174.600 -0.075 0.000 1.288 194 S CA 0.379 58.552 58.200 -0.046 0.000 1.249 194 S CB -0.420 62.773 63.200 -0.012 0.000 1.116 194 S HN 0.139 nan 8.310 nan 0.000 0.465 195 L N -0.377 120.762 121.223 -0.140 0.000 2.491 195 L HA 0.426 4.766 4.340 -0.000 0.000 0.254 195 L C 0.301 177.082 176.870 -0.148 0.000 1.048 195 L CA -0.871 53.880 54.840 -0.149 0.000 0.855 195 L CB 1.852 43.778 42.059 -0.222 0.000 1.466 195 L HN 0.013 nan 8.230 nan 0.000 0.409 196 T N 0.472 114.961 114.554 -0.108 0.000 2.817 196 T HA 0.044 4.394 4.350 -0.000 0.000 0.295 196 T C 0.931 175.567 174.700 -0.107 0.000 0.958 196 T CA -0.215 61.834 62.100 -0.084 0.000 1.157 196 T CB 0.387 69.224 68.868 -0.052 0.000 0.898 196 T HN 0.556 nan 8.240 nan 0.000 0.536 197 M N 4.154 123.700 119.600 -0.091 0.000 2.260 197 M HA -0.069 4.411 4.480 -0.000 0.000 0.261 197 M C 1.904 178.170 176.300 -0.056 0.000 1.066 197 M CA 1.698 56.949 55.300 -0.082 0.000 1.082 197 M CB -0.491 32.078 32.600 -0.052 0.000 1.388 197 M HN 0.700 nan 8.290 nan 0.000 0.419 198 E N -0.152 120.023 120.200 -0.043 0.000 2.268 198 E HA -0.156 4.194 4.350 -0.000 0.000 0.195 198 E C 1.120 177.709 176.600 -0.019 0.000 0.995 198 E CA 1.074 57.460 56.400 -0.024 0.000 0.836 198 E CB -0.066 29.623 29.700 -0.018 0.000 0.763 198 E HN 0.576 nan 8.360 nan 0.000 0.491 199 D N -0.163 120.215 120.400 -0.035 0.000 2.259 199 D HA -0.023 4.617 4.640 -0.000 0.000 0.216 199 D C 1.939 178.233 176.300 -0.010 0.000 0.961 199 D CA 0.352 54.342 54.000 -0.017 0.000 0.878 199 D CB -0.093 40.694 40.800 -0.021 0.000 1.009 199 D HN 0.163 nan 8.370 nan 0.000 0.490 200 Q N 0.407 120.145 119.800 -0.103 0.000 2.029 200 Q HA -0.165 4.175 4.340 -0.000 0.000 0.209 200 Q C 2.202 178.280 176.000 0.130 0.000 0.999 200 Q CA 1.064 56.821 55.803 -0.077 0.000 0.857 200 Q CB -0.077 28.503 28.738 -0.262 0.000 0.926 200 Q HN 0.274 nan 8.270 nan 0.000 0.415 201 I N 0.346 120.946 120.570 0.051 0.000 2.118 201 I HA -0.297 3.873 4.170 -0.000 0.000 0.241 201 I C 2.495 178.642 176.117 0.050 0.000 1.070 201 I CA 1.386 62.717 61.300 0.050 0.000 1.327 201 I CB -1.552 36.460 38.000 0.020 0.000 1.034 201 I HN 0.194 nan 8.210 nan 0.000 0.405 202 S N 0.799 116.521 115.700 0.038 0.000 2.359 202 S HA -0.160 4.310 4.470 -0.000 0.000 0.223 202 S C 2.150 176.779 174.600 0.047 0.000 1.039 202 S CA 1.419 59.640 58.200 0.035 0.000 1.042 202 S CB -0.354 62.862 63.200 0.028 0.000 0.915 202 S HN 0.332 nan 8.310 nan 0.000 0.439 203 L N 0.914 122.184 121.223 0.078 0.000 1.990 203 L HA -0.168 4.172 4.340 -0.000 0.000 0.213 203 L C 2.499 179.395 176.870 0.043 0.000 1.072 203 L CA 1.417 56.306 54.840 0.081 0.000 0.755 203 L CB -0.672 41.482 42.059 0.158 0.000 0.889 203 L HN 0.342 nan 8.230 nan 0.000 0.432 204 L N -0.375 120.888 121.223 0.067 0.000 2.131 204 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 204 L C 2.702 179.572 176.870 -0.000 0.000 1.092 204 L CA 1.156 56.005 54.840 0.014 0.000 0.759 204 L CB -0.429 41.657 42.059 0.045 0.000 0.903 204 L HN 0.264 nan 8.230 nan 0.000 0.435 205 K N -0.365 120.043 120.400 0.013 0.000 2.281 205 K HA -0.155 4.165 4.320 -0.000 0.000 0.203 205 K C 1.697 178.293 176.600 -0.007 0.000 1.046 205 K CA 1.340 57.628 56.287 0.002 0.000 0.938 205 K CB -0.036 32.468 32.500 0.007 0.000 0.737 205 K HN 0.451 nan 8.250 nan 0.000 0.458 206 G N -1.204 107.592 108.800 -0.006 0.000 2.759 206 G HA2 0.108 4.068 3.960 -0.000 0.000 0.208 206 G HA3 0.108 4.068 3.960 -0.000 0.000 0.208 206 G C 1.257 176.145 174.900 -0.021 0.000 1.076 206 G CA 0.450 45.543 45.100 -0.011 0.000 0.789 206 G HN 0.251 nan 8.290 nan 0.000 0.546 207 A N 1.439 124.242 122.820 -0.029 0.000 1.874 207 A HA 0.476 4.796 4.320 -0.000 0.000 0.214 207 A C 2.760 180.314 177.584 -0.051 0.000 1.189 207 A CA 1.903 53.913 52.037 -0.044 0.000 0.615 207 A CB -0.920 18.036 19.000 -0.073 0.000 0.830 207 A HN 0.909 nan 8.150 nan 0.000 0.443 208 A N -0.027 122.758 122.820 -0.057 0.000 1.900 208 A HA -0.287 4.033 4.320 -0.000 0.000 0.225 208 A C 2.240 179.786 177.584 -0.064 0.000 1.414 208 A CA 3.056 55.053 52.037 -0.066 0.000 0.702 208 A CB -1.570 17.391 19.000 -0.064 0.000 0.845 208 A HN 0.701 nan 8.150 nan 0.000 0.478 209 V N -0.306 119.580 119.914 -0.047 0.000 2.219 209 V HA -0.344 3.776 4.120 -0.000 0.000 0.248 209 V C 2.368 178.464 176.094 0.002 0.000 1.053 209 V CA 2.563 64.851 62.300 -0.021 0.000 1.009 209 V CB -1.277 30.547 31.823 0.001 0.000 0.636 209 V HN 0.704 nan 8.190 nan 0.000 0.445 210 E N -0.028 120.155 120.200 -0.029 0.000 2.086 210 E HA -0.257 4.093 4.350 -0.000 0.000 0.200 210 E C 2.160 178.744 176.600 -0.026 0.000 1.012 210 E CA 1.971 58.334 56.400 -0.062 0.000 0.812 210 E CB -0.333 29.330 29.700 -0.062 0.000 0.743 210 E HN 0.587 nan 8.360 nan 0.000 0.453 211 I N 0.855 121.411 120.570 -0.022 0.000 2.113 211 I HA -0.292 3.878 4.170 -0.000 0.000 0.238 211 I C 2.681 178.793 176.117 -0.008 0.000 1.070 211 I CA 0.809 62.103 61.300 -0.010 0.000 1.332 211 I CB -0.333 37.645 38.000 -0.036 0.000 1.044 211 I HN 0.145 nan 8.210 nan 0.000 0.402 212 L N 0.428 121.614 121.223 -0.061 0.000 2.054 212 L HA -0.374 3.966 4.340 -0.000 0.000 0.220 212 L C 2.767 179.576 176.870 -0.101 0.000 1.081 212 L CA 1.959 56.726 54.840 -0.121 0.000 0.780 212 L CB -0.624 41.310 42.059 -0.209 0.000 0.893 212 L HN 0.354 nan 8.230 nan 0.000 0.438 213 H N -0.805 118.239 119.070 -0.044 0.000 2.428 213 H HA -0.048 4.508 4.556 -0.000 0.000 0.296 213 H C 2.337 177.784 175.328 0.197 0.000 1.062 213 H CA 1.868 57.940 56.048 0.039 0.000 1.350 213 H CB 0.070 29.682 29.762 -0.250 0.000 1.403 213 H HN 0.468 nan 8.280 nan 0.000 0.533 214 I N 0.310 121.022 120.570 0.237 0.000 2.202 214 I HA -0.218 3.952 4.170 -0.000 0.000 0.242 214 I C 2.373 178.560 176.117 0.117 0.000 1.091 214 I CA 0.993 62.458 61.300 0.276 0.000 1.368 214 I CB -0.148 37.987 38.000 0.224 0.000 1.058 214 I HN 0.053 nan 8.210 nan 0.000 0.410 215 S N 0.767 116.532 115.700 0.108 0.000 2.383 215 S HA -0.073 4.397 4.470 -0.000 0.000 0.227 215 S C 2.019 176.703 174.600 0.140 0.000 1.026 215 S CA 0.873 59.152 58.200 0.131 0.000 0.981 215 S CB -0.330 62.995 63.200 0.208 0.000 0.818 215 S HN 0.372 nan 8.310 nan 0.000 0.472 216 L N 1.916 123.265 121.223 0.210 0.000 2.131 216 L HA -0.137 4.203 4.340 -0.000 0.000 0.210 216 L C 2.181 179.105 176.870 0.089 0.000 1.092 216 L CA 1.227 56.158 54.840 0.152 0.000 0.759 216 L CB -0.488 41.611 42.059 0.066 0.000 0.903 216 L HN 0.310 nan 8.230 nan 0.000 0.435 217 N N -0.389 118.456 118.700 0.242 0.000 2.334 217 N HA -0.218 4.522 4.740 -0.000 0.000 0.187 217 N C 1.626 177.151 175.510 0.025 0.000 1.016 217 N CA 1.792 55.015 53.050 0.288 0.000 0.879 217 N CB -0.029 38.619 38.487 0.269 0.000 0.965 217 N HN 0.459 nan 8.380 nan 0.000 0.438 218 T N -4.375 110.021 114.554 -0.263 0.000 3.113 218 T HA -0.055 4.295 4.350 -0.000 0.000 0.263 218 T C 1.491 176.064 174.700 -0.212 0.000 1.143 218 T CA 1.282 63.211 62.100 -0.285 0.000 1.090 218 T CB -0.596 68.041 68.868 -0.385 0.000 0.922 218 T HN 0.293 nan 8.240 nan 0.000 0.521 219 T N -1.942 112.482 114.554 -0.216 0.000 3.054 219 T HA 0.344 4.694 4.350 -0.000 0.000 0.255 219 T C -0.006 174.681 174.700 -0.022 0.000 1.035 219 T CA -0.786 61.235 62.100 -0.133 0.000 0.941 219 T CB -0.505 68.226 68.868 -0.229 0.000 1.026 219 T HN 0.265 nan 8.240 nan 0.000 0.533 220 F N 2.782 122.574 119.950 -0.263 0.000 2.438 220 F HA 0.545 5.072 4.527 -0.000 0.000 0.356 220 F C 0.119 175.717 175.800 -0.337 0.000 1.099 220 F CA -2.375 55.283 58.000 -0.570 0.000 1.185 220 F CB 0.578 39.228 39.000 -0.584 0.000 1.115 220 F HN 0.245 nan 8.300 nan 0.000 0.526 221 C N 8.700 127.410 119.300 -0.983 0.000 2.273 221 C HA 0.335 4.795 4.460 -0.000 0.000 0.328 221 C C 1.270 175.562 174.990 -1.164 0.000 1.275 221 C CA -0.900 57.697 59.018 -0.701 0.000 1.704 221 C CB -0.572 27.020 27.740 -0.246 0.000 2.326 221 C HN 1.038 nan 8.230 nan 0.000 0.517 222 L N 4.065 124.805 121.223 -0.804 0.000 2.275 222 L HA -0.031 4.309 4.340 -0.000 0.000 0.215 222 L C 2.359 179.011 176.870 -0.364 0.000 1.119 222 L CA 1.808 56.285 54.840 -0.605 0.000 0.790 222 L CB -0.809 41.089 42.059 -0.269 0.000 0.919 222 L HN 0.855 nan 8.230 nan 0.000 0.443 223 Q N -0.632 118.997 119.800 -0.285 0.000 2.020 223 Q HA -0.109 4.230 4.340 -0.000 0.000 0.198 223 Q C 2.061 177.983 176.000 -0.130 0.000 0.974 223 Q CA 2.233 57.944 55.803 -0.153 0.000 0.829 223 Q CB -0.152 28.530 28.738 -0.095 0.000 0.894 223 Q HN 0.674 nan 8.270 nan 0.000 0.433 224 T N -3.064 111.400 114.554 -0.150 0.000 3.065 224 T HA 0.118 4.468 4.350 -0.000 0.000 0.252 224 T C 0.420 175.033 174.700 -0.146 0.000 1.099 224 T CA 0.619 62.670 62.100 -0.082 0.000 1.063 224 T CB 0.177 69.061 68.868 0.028 0.000 0.948 224 T HN 0.412 nan 8.240 nan 0.000 0.506 225 E N 0.438 120.441 120.200 -0.329 0.000 3.496 225 E HA -0.155 4.195 4.350 -0.000 0.000 0.300 225 E C -0.568 175.960 176.600 -0.120 0.000 0.877 225 E CA 0.248 56.521 56.400 -0.212 0.000 1.050 225 E CB -1.087 28.642 29.700 0.047 0.000 1.532 225 E HN 0.602 nan 8.360 nan 0.000 0.447 226 N N -0.509 117.964 118.700 -0.377 0.000 2.458 226 N HA 0.441 5.181 4.740 -0.000 0.000 0.271 226 N C -0.451 174.693 175.510 -0.611 0.000 1.210 226 N CA 0.122 52.950 53.050 -0.370 0.000 0.978 226 N CB 0.434 38.593 38.487 -0.547 0.000 1.206 226 N HN -0.103 nan 8.380 nan 0.000 0.536 227 F N 0.624 120.401 119.950 -0.288 0.000 2.449 227 F HA 0.405 4.932 4.527 -0.000 0.000 0.342 227 F C -0.298 175.393 175.800 -0.181 0.000 1.127 227 F CA -0.624 57.281 58.000 -0.159 0.000 0.975 227 F CB 0.716 39.726 39.000 0.017 0.000 1.146 227 F HN 0.256 nan 8.300 nan 0.000 0.444 228 F N 3.034 123.118 119.950 0.224 0.000 2.313 228 F HA 0.371 4.898 4.527 -0.000 0.000 0.369 228 F C -0.226 175.659 175.800 0.142 0.000 1.109 228 F CA -0.618 57.478 58.000 0.160 0.000 1.132 228 F CB 0.606 39.632 39.000 0.043 0.000 1.291 228 F HN 0.289 nan 8.300 nan 0.000 0.496 229 C N 3.631 123.170 119.300 0.398 0.000 2.258 229 C HA 0.726 5.186 4.460 -0.000 0.000 0.321 229 C C 1.024 176.134 174.990 0.200 0.000 1.168 229 C CA -0.567 58.607 59.018 0.259 0.000 1.531 229 C CB -0.289 27.644 27.740 0.322 0.000 2.095 229 C HN 1.196 nan 8.230 nan 0.000 0.449 230 G N 5.796 114.673 108.800 0.129 0.000 2.566 230 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.280 230 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.280 230 G C -1.035 173.935 174.900 0.116 0.000 1.225 230 G CA 0.324 45.488 45.100 0.106 0.000 0.966 230 G HN 0.422 nan 8.290 nan 0.000 0.560 231 P HA 0.198 nan 4.420 nan 0.000 0.237 231 P C 0.633 177.970 177.300 0.062 0.000 1.178 231 P CA 0.429 63.604 63.100 0.125 0.000 0.766 231 P CB 0.076 31.916 31.700 0.234 0.000 0.876 232 L N 0.386 121.597 121.223 -0.019 0.000 2.417 232 L HA 0.161 4.501 4.340 -0.000 0.000 0.268 232 L C 0.619 177.548 176.870 0.099 0.000 1.158 232 L CA -0.282 54.479 54.840 -0.131 0.000 0.819 232 L CB 0.196 42.136 42.059 -0.198 0.000 1.112 232 L HN 0.005 nan 8.230 nan 0.000 0.458 233 C N 3.768 123.062 119.300 -0.010 0.000 2.455 233 C HA 0.518 4.978 4.460 -0.000 0.000 0.321 233 C C -0.576 174.438 174.990 0.039 0.000 1.102 233 C CA -0.719 58.390 59.018 0.152 0.000 1.413 233 C CB -1.062 26.863 27.740 0.308 0.000 1.952 233 C HN 0.552 nan 8.230 nan 0.000 0.428 234 Y N 4.071 124.490 120.300 0.199 0.000 2.308 234 Y HA 0.574 5.124 4.550 0.000 0.000 0.329 234 Y C 0.724 176.761 175.900 0.227 0.000 1.111 234 Y CA -0.051 58.197 58.100 0.245 0.000 1.179 234 Y CB 0.959 39.564 38.460 0.241 0.000 1.201 234 Y HN 0.495 nan 8.280 nan 0.000 0.483 235 K N 2.146 122.757 120.400 0.352 0.000 2.340 235 K HA 0.381 4.701 4.320 -0.000 0.000 0.244 235 K C 0.389 177.105 176.600 0.195 0.000 0.973 235 K CA -1.041 55.385 56.287 0.233 0.000 0.828 235 K CB 1.642 34.226 32.500 0.139 0.000 1.226 235 K HN 0.493 nan 8.250 nan 0.000 0.437 236 M N 0.894 120.564 119.600 0.118 0.000 2.159 236 M HA -0.131 4.349 4.480 -0.000 0.000 0.263 236 M C 1.309 177.635 176.300 0.044 0.000 1.063 236 M CA 1.816 57.147 55.300 0.052 0.000 1.110 236 M CB -0.989 31.624 32.600 0.020 0.000 1.374 236 M HN 0.648 nan 8.290 nan 0.000 0.411 237 E N 0.961 121.136 120.200 -0.041 0.000 2.169 237 E HA -0.218 4.131 4.350 -0.000 0.000 0.202 237 E C 1.579 178.283 176.600 0.173 0.000 1.016 237 E CA 1.683 57.966 56.400 -0.195 0.000 0.817 237 E CB -0.313 29.183 29.700 -0.341 0.000 0.736 237 E HN 0.472 nan 8.360 nan 0.000 0.462 238 D N -0.335 120.234 120.400 0.282 0.000 2.117 238 D HA -0.113 4.527 4.640 -0.000 0.000 0.197 238 D C 1.825 178.477 176.300 0.587 0.000 0.987 238 D CA 1.509 55.806 54.000 0.496 0.000 0.829 238 D CB -0.410 40.754 40.800 0.608 0.000 0.961 238 D HN 0.251 nan 8.370 nan 0.000 0.460 239 A N 0.593 123.625 122.820 0.353 0.000 1.969 239 A HA -0.075 4.245 4.320 -0.000 0.000 0.218 239 A C 2.478 180.321 177.584 0.431 0.000 1.169 239 A CA 0.808 52.989 52.037 0.241 0.000 0.635 239 A CB -0.530 18.350 19.000 -0.199 0.000 0.810 239 A HN 0.132 nan 8.150 nan 0.000 0.445 240 V N -0.521 119.597 119.914 0.340 0.000 2.307 240 V HA -0.282 3.838 4.120 -0.000 0.000 0.245 240 V C 2.447 178.816 176.094 0.458 0.000 1.045 240 V CA 2.165 64.679 62.300 0.356 0.000 1.024 240 V CB -0.993 30.999 31.823 0.283 0.000 0.651 240 V HN 0.821 nan 8.190 nan 0.000 0.449 241 H N 0.324 119.649 119.070 0.425 0.000 2.357 241 H HA -0.126 4.430 4.556 -0.000 0.000 0.301 241 H C 2.225 177.725 175.328 0.287 0.000 1.082 241 H CA 1.254 57.511 56.048 0.349 0.000 1.342 241 H CB 0.153 30.109 29.762 0.323 0.000 1.389 241 H HN 0.414 nan 8.280 nan 0.000 0.511 242 A N 0.232 123.263 122.820 0.353 0.000 2.131 242 A HA -0.033 4.287 4.320 -0.000 0.000 0.220 242 A C 1.966 179.624 177.584 0.123 0.000 1.158 242 A CA 1.528 53.744 52.037 0.298 0.000 0.665 242 A CB -0.760 18.721 19.000 0.801 0.000 0.795 242 A HN 0.761 nan 8.150 nan 0.000 0.460 243 G N -3.187 105.713 108.800 0.167 0.000 2.144 243 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.218 243 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.218 243 G C -0.034 174.843 174.900 -0.039 0.000 0.988 243 G CA -0.078 45.035 45.100 0.022 0.000 0.659 243 G HN 0.302 nan 8.290 nan 0.000 0.522 244 F N 1.213 121.206 119.950 0.072 0.000 2.406 244 F HA 0.487 5.014 4.527 -0.000 0.000 0.327 244 F C 1.306 177.113 175.800 0.011 0.000 1.153 244 F CA 0.031 58.072 58.000 0.068 0.000 1.218 244 F CB 0.616 39.705 39.000 0.147 0.000 1.215 244 F HN 0.068 nan 8.300 nan 0.000 0.570 245 Q N 1.541 121.464 119.800 0.205 0.000 2.261 245 Q HA 0.141 4.481 4.340 -0.000 0.000 0.252 245 Q C 0.467 176.530 176.000 0.106 0.000 0.915 245 Q CA -0.366 55.459 55.803 0.036 0.000 0.915 245 Q CB 0.968 29.766 28.738 0.100 0.000 1.204 245 Q HN 0.721 nan 8.270 nan 0.000 0.421 246 Y N 1.356 121.743 120.300 0.145 0.000 1.844 246 Y HA -0.442 4.108 4.550 -0.000 0.000 0.223 246 Y C 2.300 178.222 175.900 0.037 0.000 1.102 246 Y CA 0.991 59.141 58.100 0.084 0.000 1.022 246 Y CB -0.198 38.310 38.460 0.081 0.000 0.874 246 Y HN 0.679 nan 8.280 nan 0.000 0.522 247 E N -0.083 120.271 120.200 0.257 0.000 2.172 247 E HA -0.299 4.051 4.350 -0.000 0.000 0.213 247 E C 1.905 178.443 176.600 -0.104 0.000 1.051 247 E CA 1.963 58.444 56.400 0.134 0.000 0.860 247 E CB -0.707 29.148 29.700 0.260 0.000 0.755 247 E HN 0.462 nan 8.360 nan 0.000 0.462 248 F N 1.113 120.770 119.950 -0.489 0.000 2.026 248 F HA -0.197 4.330 4.527 -0.000 0.000 0.296 248 F C 2.387 177.932 175.800 -0.426 0.000 1.133 248 F CA 1.478 58.917 58.000 -0.935 0.000 1.188 248 F CB -0.827 37.738 39.000 -0.725 0.000 0.968 248 F HN -0.042 nan 8.300 nan 0.000 0.476 249 L N 0.061 121.061 121.223 -0.372 0.000 2.013 249 L HA -0.278 4.062 4.340 -0.000 0.000 0.212 249 L C 2.508 179.222 176.870 -0.261 0.000 1.073 249 L CA 2.075 56.683 54.840 -0.387 0.000 0.753 249 L CB -1.004 40.995 42.059 -0.099 0.000 0.890 249 L HN 0.249 nan 8.230 nan 0.000 0.432 250 E N -0.037 120.092 120.200 -0.118 0.000 2.086 250 E HA -0.233 4.117 4.350 -0.000 0.000 0.200 250 E C 2.225 178.791 176.600 -0.056 0.000 1.012 250 E CA 1.892 58.265 56.400 -0.045 0.000 0.812 250 E CB 0.074 29.777 29.700 0.005 0.000 0.743 250 E HN 0.364 nan 8.360 nan 0.000 0.453 251 S N 0.116 115.730 115.700 -0.143 0.000 2.356 251 S HA -0.147 4.323 4.470 -0.000 0.000 0.223 251 S C 1.878 176.411 174.600 -0.112 0.000 1.032 251 S CA 0.988 59.124 58.200 -0.105 0.000 1.005 251 S CB -0.191 62.920 63.200 -0.147 0.000 0.867 251 S HN 0.256 nan 8.310 nan 0.000 0.449 252 I N 1.429 121.801 120.570 -0.331 0.000 2.151 252 I HA -0.147 4.023 4.170 -0.000 0.000 0.243 252 I C 2.312 178.450 176.117 0.034 0.000 1.080 252 I CA 1.154 62.279 61.300 -0.291 0.000 1.339 252 I CB -1.374 36.304 38.000 -0.537 0.000 1.039 252 I HN 0.271 nan 8.210 nan 0.000 0.409 253 L N 0.483 121.695 121.223 -0.018 0.000 2.046 253 L HA -0.230 4.109 4.340 -0.000 0.000 0.208 253 L C 2.769 179.668 176.870 0.048 0.000 1.077 253 L CA 1.930 56.784 54.840 0.024 0.000 0.747 253 L CB -1.108 40.963 42.059 0.020 0.000 0.896 253 L HN 0.319 nan 8.230 nan 0.000 0.432 254 H N -1.266 117.802 119.070 -0.003 0.000 2.387 254 H HA -0.252 4.304 4.556 -0.000 0.000 0.299 254 H C 2.110 177.436 175.328 -0.003 0.000 1.090 254 H CA 2.201 58.251 56.048 0.004 0.000 1.332 254 H CB -0.257 29.508 29.762 0.005 0.000 1.386 254 H HN 0.478 nan 8.280 nan 0.000 0.516 255 F N 1.512 121.428 119.950 -0.056 0.000 2.075 255 F HA -0.231 4.296 4.527 -0.000 0.000 0.297 255 F C 2.687 178.317 175.800 -0.283 0.000 1.113 255 F CA 1.863 59.758 58.000 -0.176 0.000 1.218 255 F CB -0.646 38.181 39.000 -0.290 0.000 0.984 255 F HN 0.203 nan 8.300 nan 0.000 0.472 256 H N 0.653 119.639 119.070 -0.140 0.000 2.456 256 H HA -0.078 4.478 4.556 -0.000 0.000 0.296 256 H C 2.086 177.198 175.328 -0.360 0.000 1.079 256 H CA 1.467 57.272 56.048 -0.406 0.000 1.322 256 H CB -0.089 29.247 29.762 -0.711 0.000 1.388 256 H HN 0.387 nan 8.280 nan 0.000 0.538 257 K N 0.681 121.004 120.400 -0.129 0.000 2.007 257 K HA -0.085 4.235 4.320 -0.000 0.000 0.206 257 K C 1.944 178.478 176.600 -0.109 0.000 1.047 257 K CA 0.746 57.055 56.287 0.035 0.000 0.937 257 K CB -0.102 32.390 32.500 -0.013 0.000 0.718 257 K HN 0.162 nan 8.250 nan 0.000 0.438 258 N N 1.558 120.087 118.700 -0.284 0.000 2.025 258 N HA -0.185 4.555 4.740 -0.000 0.000 0.194 258 N C 1.721 177.085 175.510 -0.243 0.000 1.044 258 N CA 0.942 53.825 53.050 -0.278 0.000 0.851 258 N CB -0.439 37.838 38.487 -0.349 0.000 1.036 258 N HN 0.018 nan 8.380 nan 0.000 0.422 259 L N 1.234 122.220 121.223 -0.394 0.000 2.012 259 L HA -0.135 4.205 4.340 -0.000 0.000 0.210 259 L C 1.941 178.728 176.870 -0.139 0.000 1.073 259 L CA 1.847 56.478 54.840 -0.348 0.000 0.748 259 L CB -0.773 40.910 42.059 -0.626 0.000 0.891 259 L HN 0.014 nan 8.230 nan 0.000 0.431 260 K N 0.081 120.446 120.400 -0.058 0.000 2.103 260 K HA -0.057 4.263 4.320 -0.000 0.000 0.207 260 K C 1.836 178.406 176.600 -0.049 0.000 1.048 260 K CA 1.414 57.726 56.287 0.041 0.000 0.930 260 K CB -1.000 31.626 32.500 0.209 0.000 0.716 260 K HN 0.441 nan 8.250 nan 0.000 0.444 261 G N -0.240 108.532 108.800 -0.046 0.000 2.882 261 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.206 261 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.206 261 G C 0.795 175.727 174.900 0.052 0.000 1.155 261 G CA 0.231 45.317 45.100 -0.023 0.000 0.800 261 G HN 0.300 nan 8.290 nan 0.000 0.524 262 L N -0.992 120.244 121.223 0.021 0.000 2.693 262 L HA 0.276 4.616 4.340 -0.000 0.000 0.235 262 L C 0.420 177.374 176.870 0.140 0.000 1.127 262 L CA -0.640 54.239 54.840 0.064 0.000 0.914 262 L CB -0.183 41.862 42.059 -0.023 0.000 1.193 262 L HN 0.210 nan 8.230 nan 0.000 0.502 263 H N -0.052 118.998 119.070 -0.033 0.000 2.592 263 H HA -0.148 4.408 4.556 -0.000 0.000 0.323 263 H C -0.291 175.007 175.328 -0.049 0.000 1.117 263 H CA 0.323 56.358 56.048 -0.022 0.000 1.120 263 H CB -1.683 28.067 29.762 -0.019 0.000 1.561 263 H HN 0.216 nan 8.280 nan 0.000 0.409 264 L N 0.166 121.361 121.223 -0.047 0.000 2.399 264 L HA 0.445 4.785 4.340 -0.000 0.000 0.265 264 L C 0.881 177.690 176.870 -0.102 0.000 1.089 264 L CA -0.538 54.178 54.840 -0.205 0.000 0.802 264 L CB 1.236 42.910 42.059 -0.641 0.000 1.180 264 L HN 0.372 nan 8.230 nan 0.000 0.454 265 Q N -0.326 119.422 119.800 -0.085 0.000 2.572 265 Q HA 0.230 4.570 4.340 -0.000 0.000 0.284 265 Q C 0.435 176.515 176.000 0.134 0.000 1.091 265 Q CA -0.794 55.063 55.803 0.092 0.000 0.840 265 Q CB 2.147 30.940 28.738 0.091 0.000 1.433 265 Q HN 0.489 nan 8.270 nan 0.000 0.471 266 E N 0.378 120.710 120.200 0.221 0.000 2.113 266 E HA -0.271 4.079 4.350 -0.000 0.000 0.210 266 E C -1.113 175.534 176.600 0.078 0.000 1.040 266 E CA 2.006 58.529 56.400 0.205 0.000 0.847 266 E CB -1.025 28.765 29.700 0.150 0.000 0.755 266 E HN 0.387 nan 8.360 nan 0.000 0.459 267 P HA -0.202 nan 4.420 nan 0.000 0.216 267 P C 0.668 177.836 177.300 -0.221 0.000 1.154 267 P CA 1.663 64.703 63.100 -0.101 0.000 0.865 267 P CB -0.005 31.668 31.700 -0.045 0.000 0.789 268 E N -3.000 117.080 120.200 -0.201 0.000 2.427 268 E HA -0.088 4.262 4.350 -0.000 0.000 0.196 268 E C 1.558 178.015 176.600 -0.237 0.000 1.028 268 E CA 0.564 56.822 56.400 -0.236 0.000 0.864 268 E CB -0.462 29.101 29.700 -0.229 0.000 0.813 268 E HN 0.446 nan 8.360 nan 0.000 0.514 269 Y N -0.396 119.846 120.300 -0.097 0.000 2.190 269 Y HA -0.153 4.397 4.550 -0.000 0.000 0.290 269 Y C 2.275 178.054 175.900 -0.200 0.000 1.115 269 Y CA 0.542 58.565 58.100 -0.128 0.000 1.107 269 Y CB -0.094 38.281 38.460 -0.141 0.000 1.033 269 Y HN -0.124 nan 8.280 nan 0.000 0.502 270 V N -0.073 119.772 119.914 -0.115 0.000 2.324 270 V HA -0.329 3.791 4.120 -0.000 0.000 0.250 270 V C 2.134 178.233 176.094 0.008 0.000 1.060 270 V CA 1.400 63.603 62.300 -0.160 0.000 1.042 270 V CB -0.967 30.811 31.823 -0.075 0.000 0.650 270 V HN 0.275 nan 8.190 nan 0.000 0.450 271 L N -0.708 120.505 121.223 -0.017 0.000 1.943 271 L HA -0.202 4.138 4.340 -0.000 0.000 0.215 271 L C 2.489 179.380 176.870 0.035 0.000 1.074 271 L CA 2.571 57.413 54.840 0.002 0.000 0.759 271 L CB -0.917 41.095 42.059 -0.078 0.000 0.888 271 L HN 0.324 nan 8.230 nan 0.000 0.433 272 M N -1.233 118.371 119.600 0.006 0.000 2.103 272 M HA -0.328 4.152 4.480 -0.000 0.000 0.255 272 M C 2.139 178.474 176.300 0.058 0.000 1.074 272 M CA 2.492 57.805 55.300 0.022 0.000 1.090 272 M CB -0.210 32.398 32.600 0.013 0.000 1.325 272 M HN 0.299 nan 8.290 nan 0.000 0.403 273 A N 0.068 122.928 122.820 0.066 0.000 1.892 273 A HA -0.131 4.189 4.320 -0.000 0.000 0.218 273 A C 2.311 179.949 177.584 0.091 0.000 1.188 273 A CA 2.329 54.408 52.037 0.070 0.000 0.631 273 A CB -1.316 17.703 19.000 0.032 0.000 0.822 273 A HN 0.729 nan 8.150 nan 0.000 0.447 274 A N -0.783 122.121 122.820 0.139 0.000 1.969 274 A HA -0.066 4.254 4.320 -0.000 0.000 0.218 274 A C 2.413 180.140 177.584 0.239 0.000 1.169 274 A CA 2.380 54.523 52.037 0.176 0.000 0.635 274 A CB -1.285 17.872 19.000 0.263 0.000 0.810 274 A HN 0.822 nan 8.150 nan 0.000 0.445 275 T N -2.282 112.388 114.554 0.193 0.000 2.962 275 T HA 0.136 4.486 4.350 -0.000 0.000 0.270 275 T C 1.719 176.511 174.700 0.152 0.000 1.088 275 T CA 1.650 63.871 62.100 0.201 0.000 1.127 275 T CB -0.310 68.628 68.868 0.117 0.000 0.883 275 T HN 0.479 nan 8.240 nan 0.000 0.493 276 A N 0.898 123.769 122.820 0.085 0.000 2.021 276 A HA 0.345 4.665 4.320 -0.000 0.000 0.216 276 A C 2.185 179.764 177.584 -0.007 0.000 1.163 276 A CA 0.890 52.952 52.037 0.041 0.000 0.676 276 A CB -0.671 18.344 19.000 0.024 0.000 0.818 276 A HN 0.496 nan 8.150 nan 0.000 0.453 277 L N -0.966 120.207 121.223 -0.084 0.000 2.083 277 L HA 0.043 4.383 4.340 -0.000 0.000 0.209 277 L C 0.105 176.751 176.870 -0.373 0.000 1.083 277 L CA 1.530 56.173 54.840 -0.329 0.000 0.752 277 L CB -0.619 41.078 42.059 -0.602 0.000 0.899 277 L HN 0.281 nan 8.230 nan 0.000 0.433 278 F N -0.017 119.975 119.950 0.071 0.000 2.318 278 F HA 0.362 4.889 4.527 -0.000 0.000 0.356 278 F C 0.627 176.466 175.800 0.065 0.000 1.109 278 F CA -0.356 57.700 58.000 0.092 0.000 1.234 278 F CB 0.410 39.467 39.000 0.094 0.000 1.545 278 F HN -0.144 nan 8.300 nan 0.000 0.534 279 S N 4.505 120.307 115.700 0.169 0.000 2.516 279 S HA 0.264 4.734 4.470 -0.000 0.000 0.268 279 S C -1.169 173.492 174.600 0.102 0.000 1.251 279 S CA -1.674 56.595 58.200 0.114 0.000 1.153 279 S CB 0.536 63.775 63.200 0.066 0.000 1.009 279 S HN 0.248 nan 8.310 nan 0.000 0.479 280 P HA -0.118 nan 4.420 nan 0.000 0.222 280 P C 0.393 177.727 177.300 0.056 0.000 1.142 280 P CA 0.960 64.109 63.100 0.083 0.000 0.788 280 P CB 0.121 31.866 31.700 0.074 0.000 0.767 281 D N -0.488 119.942 120.400 0.049 0.000 2.370 281 D HA 0.065 4.705 4.640 -0.000 0.000 0.230 281 D C 0.243 176.560 176.300 0.029 0.000 1.143 281 D CA -0.169 53.851 54.000 0.034 0.000 0.834 281 D CB -0.267 40.550 40.800 0.029 0.000 0.944 281 D HN 0.066 nan 8.370 nan 0.000 0.504 282 R N 1.342 121.863 120.500 0.034 0.000 2.297 282 R HA 0.302 4.642 4.340 -0.000 0.000 0.308 282 R C -2.211 174.103 176.300 0.023 0.000 1.029 282 R CA -1.772 54.344 56.100 0.027 0.000 0.929 282 R CB 0.886 31.205 30.300 0.032 0.000 1.046 282 R HN 0.123 nan 8.270 nan 0.000 0.461 283 P HA -0.127 nan 4.420 nan 0.000 0.260 283 P C 0.567 177.875 177.300 0.012 0.000 1.172 283 P CA 1.003 64.110 63.100 0.011 0.000 0.760 283 P CB 0.567 32.270 31.700 0.006 0.000 0.773 284 G N 1.598 110.405 108.800 0.011 0.000 2.195 284 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.224 284 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.224 284 G C 0.004 174.912 174.900 0.014 0.000 0.990 284 G CA -0.182 44.925 45.100 0.011 0.000 0.639 284 G HN 0.543 nan 8.290 nan 0.000 0.514 285 V N 2.051 121.977 119.914 0.020 0.000 2.572 285 V HA 0.347 4.467 4.120 -0.000 0.000 0.291 285 V C 1.835 177.939 176.094 0.017 0.000 1.039 285 V CA 1.144 63.459 62.300 0.024 0.000 1.055 285 V CB 1.121 32.967 31.823 0.037 0.000 0.969 285 V HN 0.396 nan 8.190 nan 0.000 0.482 286 T N 3.781 118.342 114.554 0.012 0.000 2.612 286 T HA -0.093 4.257 4.350 -0.000 0.000 0.251 286 T C 0.917 175.622 174.700 0.009 0.000 1.090 286 T CA 1.109 63.212 62.100 0.006 0.000 1.198 286 T CB -0.111 68.756 68.868 -0.002 0.000 0.878 286 T HN 0.868 nan 8.240 nan 0.000 0.401 287 Q N 1.863 121.669 119.800 0.010 0.000 3.006 287 Q HA 0.322 4.662 4.340 -0.000 0.000 0.260 287 Q C 0.052 176.065 176.000 0.022 0.000 1.356 287 Q CA -0.242 55.568 55.803 0.012 0.000 1.070 287 Q CB -0.072 28.669 28.738 0.005 0.000 1.507 287 Q HN 0.315 nan 8.270 nan 0.000 0.568 288 R N 1.111 121.626 120.500 0.024 0.000 2.389 288 R HA -0.080 4.260 4.340 -0.000 0.000 0.210 288 R C 0.220 176.536 176.300 0.026 0.000 1.157 288 R CA 0.623 56.743 56.100 0.032 0.000 1.169 288 R CB 0.041 30.358 30.300 0.029 0.000 1.004 288 R HN 0.665 nan 8.270 nan 0.000 0.482 289 E N 0.419 120.630 120.200 0.019 0.000 2.152 289 E HA -0.082 4.268 4.350 -0.000 0.000 0.195 289 E C 1.456 178.061 176.600 0.008 0.000 0.934 289 E CA 0.147 56.554 56.400 0.012 0.000 0.869 289 E CB 0.088 29.791 29.700 0.006 0.000 0.842 289 E HN 0.257 nan 8.360 nan 0.000 0.472 290 E N 0.636 120.840 120.200 0.006 0.000 2.358 290 E HA -0.104 4.246 4.350 -0.000 0.000 0.195 290 E C 1.577 178.175 176.600 -0.003 0.000 1.010 290 E CA 0.389 56.786 56.400 -0.005 0.000 0.856 290 E CB 0.296 29.991 29.700 -0.009 0.000 0.795 290 E HN 0.135 nan 8.360 nan 0.000 0.504 291 I N 1.100 121.689 120.570 0.031 0.000 2.494 291 I HA -0.119 4.051 4.170 -0.000 0.000 0.250 291 I C 1.757 177.908 176.117 0.057 0.000 1.112 291 I CA 0.846 62.189 61.300 0.072 0.000 1.438 291 I CB -0.807 37.270 38.000 0.128 0.000 1.111 291 I HN 0.053 nan 8.210 nan 0.000 0.431 292 D N 0.369 120.796 120.400 0.044 0.000 2.332 292 D HA -0.123 4.517 4.640 -0.000 0.000 0.244 292 D C 1.716 178.026 176.300 0.018 0.000 1.136 292 D CA 0.501 54.525 54.000 0.040 0.000 0.884 292 D CB 0.335 41.156 40.800 0.035 0.000 0.906 292 D HN 0.250 nan 8.370 nan 0.000 0.520 293 Q N -0.885 118.912 119.800 -0.005 0.000 2.586 293 Q HA 0.249 4.589 4.340 -0.000 0.000 0.243 293 Q C 1.872 177.832 176.000 -0.067 0.000 0.846 293 Q CA 0.127 55.914 55.803 -0.026 0.000 0.959 293 Q CB -0.217 28.504 28.738 -0.029 0.000 1.227 293 Q HN 0.213 nan 8.270 nan 0.000 0.611 294 L N 1.013 122.160 121.223 -0.127 0.000 2.131 294 L HA -0.183 4.157 4.340 -0.000 0.000 0.210 294 L C 2.483 179.199 176.870 -0.257 0.000 1.092 294 L CA 1.700 56.371 54.840 -0.282 0.000 0.759 294 L CB -0.243 41.490 42.059 -0.543 0.000 0.903 294 L HN 0.471 nan 8.230 nan 0.000 0.435 295 Q N 0.412 120.152 119.800 -0.099 0.000 1.965 295 Q HA -0.235 4.105 4.340 -0.000 0.000 0.200 295 Q C 1.876 177.896 176.000 0.034 0.000 0.981 295 Q CA 1.814 57.636 55.803 0.031 0.000 0.834 295 Q CB -0.034 28.770 28.738 0.111 0.000 0.900 295 Q HN 0.491 nan 8.270 nan 0.000 0.426 296 E N 0.455 120.674 120.200 0.033 0.000 2.331 296 E HA -0.216 4.134 4.350 -0.000 0.000 0.199 296 E C 1.378 177.992 176.600 0.023 0.000 1.008 296 E CA 0.752 57.179 56.400 0.044 0.000 0.843 296 E CB -0.088 29.633 29.700 0.035 0.000 0.761 296 E HN 0.458 nan 8.360 nan 0.000 0.507 297 E N -0.267 119.924 120.200 -0.015 0.000 2.526 297 E HA -0.061 4.289 4.350 -0.000 0.000 0.198 297 E C 1.163 177.757 176.600 -0.010 0.000 1.091 297 E CA 0.321 56.705 56.400 -0.028 0.000 0.880 297 E CB 0.217 29.873 29.700 -0.073 0.000 0.873 297 E HN 0.269 nan 8.360 nan 0.000 0.527 298 M N -2.533 117.081 119.600 0.023 0.000 1.968 298 M HA 0.193 4.673 4.480 -0.000 0.000 0.349 298 M C 1.704 178.068 176.300 0.107 0.000 0.870 298 M CA 0.251 55.585 55.300 0.057 0.000 1.157 298 M CB 0.553 33.191 32.600 0.062 0.000 2.210 298 M HN 0.087 nan 8.290 nan 0.000 0.760 299 A N 1.099 123.997 122.820 0.130 0.000 1.877 299 A HA -0.080 4.240 4.320 -0.000 0.000 0.216 299 A C 1.825 179.579 177.584 0.284 0.000 1.186 299 A CA 1.284 53.461 52.037 0.232 0.000 0.620 299 A CB -0.421 18.719 19.000 0.234 0.000 0.822 299 A HN 0.345 nan 8.150 nan 0.000 0.443 300 L N -0.724 120.574 121.223 0.125 0.000 2.395 300 L HA 0.027 4.367 4.340 -0.000 0.000 0.218 300 L C 1.938 178.828 176.870 0.034 0.000 1.130 300 L CA 1.068 55.915 54.840 0.012 0.000 0.826 300 L CB -1.087 40.958 42.059 -0.023 0.000 0.941 300 L HN 0.280 nan 8.230 nan 0.000 0.451 301 I N -0.997 119.615 120.570 0.071 0.000 2.928 301 I HA -0.173 3.997 4.170 -0.000 0.000 0.266 301 I C 2.180 178.361 176.117 0.106 0.000 1.234 301 I CA 0.786 62.129 61.300 0.072 0.000 1.483 301 I CB -0.338 37.698 38.000 0.059 0.000 1.097 301 I HN 0.136 nan 8.210 nan 0.000 0.455 302 L N 0.630 121.940 121.223 0.145 0.000 2.168 302 L HA -0.082 4.258 4.340 -0.000 0.000 0.203 302 L C 2.139 179.140 176.870 0.218 0.000 1.078 302 L CA 1.568 56.512 54.840 0.173 0.000 0.780 302 L CB -0.710 41.476 42.059 0.211 0.000 0.939 302 L HN 0.362 nan 8.230 nan 0.000 0.451 303 N N 0.304 119.110 118.700 0.176 0.000 2.149 303 N HA -0.238 4.502 4.740 -0.000 0.000 0.188 303 N C 1.364 176.880 175.510 0.010 0.000 1.019 303 N CA 1.858 54.896 53.050 -0.021 0.000 0.857 303 N CB -0.083 38.104 38.487 -0.501 0.000 0.997 303 N HN 0.284 nan 8.380 nan 0.000 0.426 304 N N 0.015 118.733 118.700 0.030 0.000 2.080 304 N HA -0.185 4.555 4.740 -0.000 0.000 0.189 304 N C 1.634 177.187 175.510 0.072 0.000 1.036 304 N CA 1.229 54.299 53.050 0.033 0.000 0.846 304 N CB -1.105 37.401 38.487 0.032 0.000 1.015 304 N HN 0.458 nan 8.380 nan 0.000 0.423 305 H N 1.443 120.525 119.070 0.020 0.000 2.390 305 H HA -0.045 4.511 4.556 -0.000 0.000 0.298 305 H C 1.982 177.322 175.328 0.020 0.000 1.106 305 H CA 1.185 57.246 56.048 0.022 0.000 1.297 305 H CB -0.333 29.449 29.762 0.032 0.000 1.375 305 H HN 0.182 nan 8.280 nan 0.000 0.509 306 I N 0.392 121.088 120.570 0.211 0.000 2.315 306 I HA -0.332 3.838 4.170 -0.000 0.000 0.251 306 I C 2.585 178.709 176.117 0.012 0.000 1.125 306 I CA 1.390 62.771 61.300 0.135 0.000 1.392 306 I CB -0.165 37.925 38.000 0.149 0.000 1.065 306 I HN 0.317 nan 8.210 nan 0.000 0.424 307 M N -0.616 118.980 119.600 -0.007 0.000 2.287 307 M HA -0.123 4.357 4.480 -0.000 0.000 0.266 307 M C 2.143 178.402 176.300 -0.068 0.000 1.079 307 M CA 1.018 56.300 55.300 -0.030 0.000 1.146 307 M CB -0.427 32.161 32.600 -0.020 0.000 1.374 307 M HN 0.132 nan 8.290 nan 0.000 0.435 308 E N 0.994 121.131 120.200 -0.104 0.000 2.396 308 E HA -0.193 4.157 4.350 -0.000 0.000 0.200 308 E C 0.723 177.225 176.600 -0.164 0.000 1.023 308 E CA 0.908 57.228 56.400 -0.135 0.000 0.857 308 E CB 0.309 29.905 29.700 -0.173 0.000 0.775 308 E HN 0.485 nan 8.360 nan 0.000 0.525 309 Q N -0.176 119.518 119.800 -0.177 0.000 2.089 309 Q HA -0.016 4.324 4.340 -0.000 0.000 0.248 309 Q C 1.132 177.086 176.000 -0.077 0.000 0.828 309 Q CA -0.098 55.623 55.803 -0.138 0.000 1.102 309 Q CB 1.010 29.636 28.738 -0.186 0.000 1.221 309 Q HN 0.304 nan 8.270 nan 0.000 0.455 310 Q N 0.208 119.971 119.800 -0.062 0.000 2.268 310 Q HA -0.188 4.152 4.340 -0.000 0.000 0.210 310 Q C 1.431 177.405 176.000 -0.042 0.000 0.988 310 Q CA 2.095 57.874 55.803 -0.041 0.000 0.883 310 Q CB -0.351 28.366 28.738 -0.035 0.000 0.911 310 Q HN 0.195 nan 8.270 nan 0.000 0.430 311 S N 1.567 117.240 115.700 -0.046 0.000 2.343 311 S HA -0.191 4.279 4.470 -0.000 0.000 0.219 311 S C 2.100 176.671 174.600 -0.048 0.000 1.033 311 S CA 1.832 60.005 58.200 -0.044 0.000 1.014 311 S CB -0.195 62.981 63.200 -0.041 0.000 0.915 311 S HN 0.756 nan 8.310 nan 0.000 0.435 312 R N 0.383 120.857 120.500 -0.044 0.000 2.093 312 R HA 0.162 4.502 4.340 -0.000 0.000 0.224 312 R C 0.594 176.864 176.300 -0.050 0.000 1.101 312 R CA 0.665 56.737 56.100 -0.047 0.000 0.979 312 R CB -0.613 29.672 30.300 -0.026 0.000 0.877 312 R HN 0.363 nan 8.270 nan 0.000 0.441 313 L N 4.024 125.228 121.223 -0.031 0.000 2.399 313 L HA 0.153 4.493 4.340 -0.000 0.000 0.257 313 L C 0.495 177.347 176.870 -0.031 0.000 1.236 313 L CA -0.242 54.587 54.840 -0.019 0.000 1.144 313 L CB 0.698 42.761 42.059 0.008 0.000 1.379 313 L HN 0.350 nan 8.230 nan 0.000 0.414 314 Q N -0.256 119.511 119.800 -0.054 0.000 2.225 314 Q HA 0.215 4.555 4.340 -0.000 0.000 0.259 314 Q C 0.113 176.073 176.000 -0.067 0.000 0.872 314 Q CA -0.251 55.514 55.803 -0.063 0.000 1.042 314 Q CB 0.750 29.442 28.738 -0.077 0.000 1.142 314 Q HN 0.372 nan 8.270 nan 0.000 0.463 315 S N 1.519 117.193 115.700 -0.044 0.000 2.545 315 S HA 0.222 4.692 4.470 -0.000 0.000 0.275 315 S C -0.219 174.346 174.600 -0.058 0.000 1.299 315 S CA -0.643 57.534 58.200 -0.038 0.000 1.048 315 S CB 0.769 63.967 63.200 -0.002 0.000 0.938 315 S HN 0.510 nan 8.310 nan 0.000 0.496 316 R N 3.297 123.728 120.500 -0.115 0.000 2.351 316 R HA 0.146 4.486 4.340 -0.000 0.000 0.318 316 R C -0.610 175.611 176.300 -0.131 0.000 1.055 316 R CA 0.341 56.275 56.100 -0.277 0.000 0.968 316 R CB -0.557 29.495 30.300 -0.413 0.000 0.974 316 R HN 0.845 nan 8.270 nan 0.000 0.439 317 F N 3.269 123.234 119.950 0.025 0.000 3.030 317 F HA -0.314 4.213 4.527 -0.000 0.000 0.309 317 F C 0.997 176.833 175.800 0.060 0.000 0.941 317 F CA -0.372 57.654 58.000 0.045 0.000 1.082 317 F CB -1.494 37.530 39.000 0.040 0.000 1.113 317 F HN 0.641 nan 8.300 nan 0.000 0.716 318 L N -0.232 121.119 121.223 0.214 0.000 1.934 318 L HA -0.317 4.023 4.340 -0.000 0.000 0.227 318 L C 2.432 179.408 176.870 0.176 0.000 1.084 318 L CA 2.437 57.367 54.840 0.151 0.000 0.790 318 L CB -0.634 41.494 42.059 0.115 0.000 0.896 318 L HN 0.481 nan 8.230 nan 0.000 0.437 319 Y N 0.063 120.403 120.300 0.067 0.000 1.931 319 Y HA -0.498 4.052 4.550 -0.000 0.000 0.240 319 Y C 2.411 178.335 175.900 0.039 0.000 1.189 319 Y CA 2.317 60.446 58.100 0.048 0.000 1.059 319 Y CB -0.921 37.568 38.460 0.048 0.000 0.880 319 Y HN 0.351 nan 8.280 nan 0.000 0.507 320 A N -0.301 122.657 122.820 0.231 0.000 1.927 320 A HA -0.319 4.001 4.320 -0.000 0.000 0.220 320 A C 2.181 179.778 177.584 0.021 0.000 1.185 320 A CA 2.536 54.624 52.037 0.085 0.000 0.639 320 A CB -0.737 18.287 19.000 0.039 0.000 0.820 320 A HN 0.653 nan 8.150 nan 0.000 0.451 321 K N -1.337 119.098 120.400 0.059 0.000 2.155 321 K HA 0.001 4.321 4.320 -0.000 0.000 0.203 321 K C 1.828 178.416 176.600 -0.020 0.000 1.052 321 K CA 0.971 57.278 56.287 0.034 0.000 0.948 321 K CB -0.266 32.272 32.500 0.064 0.000 0.728 321 K HN 0.331 nan 8.250 nan 0.000 0.448 322 L N 0.979 122.170 121.223 -0.053 0.000 1.973 322 L HA -0.137 4.203 4.340 -0.000 0.000 0.208 322 L C 2.247 179.048 176.870 -0.115 0.000 1.073 322 L CA 1.684 56.466 54.840 -0.098 0.000 0.746 322 L CB -0.423 41.557 42.059 -0.132 0.000 0.891 322 L HN 0.168 nan 8.230 nan 0.000 0.433 323 M N -0.967 118.504 119.600 -0.214 0.000 2.202 323 M HA -0.111 4.369 4.480 -0.000 0.000 0.262 323 M C 2.190 178.450 176.300 -0.068 0.000 1.063 323 M CA 1.554 56.745 55.300 -0.182 0.000 1.097 323 M CB -2.044 30.388 32.600 -0.280 0.000 1.382 323 M HN 0.400 nan 8.290 nan 0.000 0.413 324 G N -0.174 108.599 108.800 -0.046 0.000 2.498 324 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.219 324 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.219 324 G C 1.706 176.626 174.900 0.034 0.000 1.119 324 G CA 0.321 45.421 45.100 0.001 0.000 0.766 324 G HN 0.406 nan 8.290 nan 0.000 0.552 325 L N -0.847 120.396 121.223 0.033 0.000 2.253 325 L HA 0.196 4.536 4.340 -0.000 0.000 0.205 325 L C 2.472 179.451 176.870 0.182 0.000 1.078 325 L CA -0.111 54.797 54.840 0.113 0.000 0.805 325 L CB -0.195 41.880 42.059 0.026 0.000 0.963 325 L HN 0.088 nan 8.230 nan 0.000 0.459 326 L N 0.237 121.517 121.223 0.094 0.000 2.265 326 L HA -0.117 4.223 4.340 -0.000 0.000 0.215 326 L C 2.515 179.407 176.870 0.037 0.000 1.117 326 L CA 1.739 56.619 54.840 0.067 0.000 0.782 326 L CB -0.833 41.236 42.059 0.017 0.000 0.914 326 L HN 0.162 nan 8.230 nan 0.000 0.441 327 A N -1.565 121.276 122.820 0.036 0.000 1.975 327 A HA -0.087 4.233 4.320 -0.000 0.000 0.215 327 A C 1.845 179.450 177.584 0.034 0.000 1.170 327 A CA 1.141 53.193 52.037 0.025 0.000 0.656 327 A CB -0.346 18.665 19.000 0.019 0.000 0.821 327 A HN 0.366 nan 8.150 nan 0.000 0.449 328 D N -0.875 119.564 120.400 0.065 0.000 2.317 328 D HA 0.010 4.650 4.640 -0.000 0.000 0.211 328 D C 1.571 177.885 176.300 0.023 0.000 0.966 328 D CA 0.288 54.332 54.000 0.073 0.000 0.876 328 D CB 0.137 41.020 40.800 0.138 0.000 0.927 328 D HN 0.323 nan 8.370 nan 0.000 0.519 329 L N 0.179 121.384 121.223 -0.030 0.000 2.127 329 L HA 0.128 4.468 4.340 -0.000 0.000 0.203 329 L C 2.095 178.895 176.870 -0.116 0.000 1.080 329 L CA 1.337 56.048 54.840 -0.214 0.000 0.768 329 L CB -0.200 41.669 42.059 -0.316 0.000 0.924 329 L HN -0.203 nan 8.230 nan 0.000 0.444 330 R N -0.663 119.807 120.500 -0.050 0.000 2.081 330 R HA -0.151 4.189 4.340 -0.000 0.000 0.235 330 R C 2.326 178.625 176.300 -0.001 0.000 1.131 330 R CA 1.674 57.760 56.100 -0.023 0.000 0.960 330 R CB -0.243 30.052 30.300 -0.008 0.000 0.856 330 R HN 0.596 nan 8.270 nan 0.000 0.436 331 S N 0.693 116.401 115.700 0.012 0.000 2.419 331 S HA -0.181 4.289 4.470 -0.000 0.000 0.235 331 S C 1.888 176.534 174.600 0.076 0.000 1.019 331 S CA 1.408 59.626 58.200 0.030 0.000 0.982 331 S CB -0.529 62.693 63.200 0.037 0.000 0.789 331 S HN 0.581 nan 8.310 nan 0.000 0.490 332 I N -0.013 120.624 120.570 0.112 0.000 3.228 332 I HA 0.234 4.404 4.170 -0.000 0.000 0.279 332 I C 1.800 178.063 176.117 0.244 0.000 1.221 332 I CA 0.638 62.118 61.300 0.299 0.000 1.458 332 I CB -0.725 37.391 38.000 0.193 0.000 1.105 332 I HN 0.092 nan 8.210 nan 0.000 0.445 333 N N 1.781 120.527 118.700 0.077 0.000 2.309 333 N HA -0.158 4.582 4.740 -0.000 0.000 0.182 333 N C 1.190 176.712 175.510 0.020 0.000 1.018 333 N CA 1.477 54.548 53.050 0.035 0.000 0.876 333 N CB -0.137 38.342 38.487 -0.013 0.000 0.972 333 N HN 0.681 nan 8.380 nan 0.000 0.434 334 N N 0.143 118.852 118.700 0.014 0.000 2.358 334 N HA 0.106 4.846 4.740 -0.000 0.000 0.209 334 N C 1.863 177.328 175.510 -0.076 0.000 1.033 334 N CA 0.629 53.664 53.050 -0.024 0.000 1.021 334 N CB -0.459 38.013 38.487 -0.026 0.000 1.244 334 N HN 0.057 nan 8.380 nan 0.000 0.523 335 A N 0.901 123.633 122.820 -0.147 0.000 1.957 335 A HA -0.224 4.096 4.320 -0.000 0.000 0.224 335 A C -0.019 177.254 177.584 -0.519 0.000 1.287 335 A CA 1.823 53.627 52.037 -0.389 0.000 0.682 335 A CB -1.313 17.317 19.000 -0.618 0.000 0.833 335 A HN 0.513 nan 8.150 nan 0.000 0.482 336 Y N -2.132 118.120 120.300 -0.081 0.000 2.328 336 Y HA 0.583 5.133 4.550 -0.000 0.000 0.337 336 Y C 0.992 176.633 175.900 -0.432 0.000 0.966 336 Y CA -0.038 57.831 58.100 -0.384 0.000 1.136 336 Y CB 1.906 40.005 38.460 -0.601 0.000 1.170 336 Y HN 0.119 nan 8.280 nan 0.000 0.470 337 S N 1.624 117.089 115.700 -0.391 0.000 2.660 337 S HA -0.114 4.356 4.470 -0.000 0.000 0.262 337 S C 1.283 175.734 174.600 -0.249 0.000 1.006 337 S CA 0.111 58.166 58.200 -0.240 0.000 1.174 337 S CB -0.634 62.516 63.200 -0.083 0.000 0.939 337 S HN 0.670 nan 8.310 nan 0.000 0.438 338 Y N 2.820 123.059 120.300 -0.101 0.000 2.298 338 Y HA 0.037 4.587 4.550 -0.000 0.000 0.287 338 Y C 1.677 177.516 175.900 -0.103 0.000 1.164 338 Y CA 1.775 59.821 58.100 -0.090 0.000 1.229 338 Y CB -0.936 37.472 38.460 -0.087 0.000 0.977 338 Y HN 0.512 nan 8.280 nan 0.000 0.538 339 E N 0.273 120.120 120.200 -0.589 0.000 2.166 339 E HA -0.008 4.342 4.350 -0.000 0.000 0.192 339 E C 1.662 178.145 176.600 -0.194 0.000 0.967 339 E CA 0.609 56.789 56.400 -0.368 0.000 0.840 339 E CB -0.534 28.845 29.700 -0.534 0.000 0.795 339 E HN 0.378 nan 8.360 nan 0.000 0.470 340 L N 1.774 122.884 121.223 -0.189 0.000 2.349 340 L HA -0.181 4.159 4.340 -0.000 0.000 0.220 340 L C 2.566 179.417 176.870 -0.031 0.000 1.130 340 L CA 1.604 56.424 54.840 -0.033 0.000 0.791 340 L CB -0.715 41.307 42.059 -0.063 0.000 0.918 340 L HN 0.242 nan 8.230 nan 0.000 0.444 341 Q N -0.335 119.430 119.800 -0.058 0.000 1.984 341 Q HA -0.162 4.178 4.340 -0.000 0.000 0.196 341 Q C 2.290 178.274 176.000 -0.026 0.000 0.975 341 Q CA 0.936 56.720 55.803 -0.032 0.000 0.827 341 Q CB 0.026 28.753 28.738 -0.019 0.000 0.894 341 Q HN 0.296 nan 8.270 nan 0.000 0.438 342 R N 0.324 120.802 120.500 -0.037 0.000 2.270 342 R HA -0.224 4.116 4.340 -0.000 0.000 0.260 342 R C 1.243 177.527 176.300 -0.027 0.000 1.127 342 R CA 1.460 57.535 56.100 -0.041 0.000 0.969 342 R CB -1.090 29.159 30.300 -0.085 0.000 0.918 342 R HN 0.275 nan 8.270 nan 0.000 0.455 351 P HA 0.512 nan 4.420 nan 0.000 0.220 351 P C -0.579 176.726 177.300 0.008 0.000 1.806 351 P CA -0.327 62.775 63.100 0.003 0.000 0.976 351 P CB -0.402 31.297 31.700 -0.003 0.000 1.952 352 L N 1.509 122.740 121.223 0.013 0.000 2.404 352 L HA 0.421 4.761 4.340 -0.000 0.000 0.272 352 L C 1.315 178.200 176.870 0.025 0.000 0.980 352 L CA -0.830 54.020 54.840 0.016 0.000 0.836 352 L CB 1.931 43.997 42.059 0.012 0.000 1.238 352 L HN -0.010 nan 8.230 nan 0.000 0.408 353 L N 0.916 122.156 121.223 0.029 0.000 2.276 353 L HA 0.441 4.781 4.340 -0.000 0.000 0.194 353 L C 2.038 178.925 176.870 0.028 0.000 1.099 353 L CA 1.002 55.865 54.840 0.038 0.000 0.800 353 L CB -0.791 41.298 42.059 0.050 0.000 0.994 353 L HN 0.628 nan 8.230 nan 0.000 0.475 354 G N 0.327 109.140 108.800 0.022 0.000 2.537 354 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.220 354 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.220 354 G C 1.337 176.245 174.900 0.013 0.000 1.111 354 G CA 0.995 46.104 45.100 0.016 0.000 0.748 354 G HN 0.577 nan 8.290 nan 0.000 0.564 355 E N -0.017 120.192 120.200 0.015 0.000 2.396 355 E HA -0.048 4.302 4.350 -0.000 0.000 0.200 355 E C 0.591 177.198 176.600 0.012 0.000 1.023 355 E CA 0.409 56.817 56.400 0.012 0.000 0.857 355 E CB -0.235 29.473 29.700 0.013 0.000 0.775 355 E HN 0.458 nan 8.360 nan 0.000 0.525 356 I N 0.237 120.814 120.570 0.013 0.000 2.466 356 I HA 0.350 4.520 4.170 -0.000 0.000 0.289 356 I C -0.766 175.356 176.117 0.009 0.000 1.026 356 I CA -0.893 60.413 61.300 0.012 0.000 1.078 356 I CB 1.697 39.706 38.000 0.015 0.000 1.249 356 I HN 0.001 nan 8.210 nan 0.000 0.429 357 C N 0.000 119.304 119.300 0.006 0.000 2.653 357 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 357 C CA 0.000 59.020 59.018 0.003 0.000 1.963 357 C CB 0.000 27.742 27.740 0.003 0.000 2.134 357 C HN 0.000 nan 8.230 nan 0.000 0.568