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_A DATA FIRST_RESID 114 DATA SEQUENCE LQLNQQQKEL VQILLGAHTR HVGPLFDQFV QFKPPAYLFM HHRPFQPRGP DATA SEQUENCE VLPLLTHFAD INTFMVQQII KFTKDLPLFR SLTMEDQISL LKGAAVEILH DATA SEQUENCE ISLNTTFCLQ TENFFCGPLC YKMEDAVHAG FQYEFLESIL HFHKNLKGLH DATA SEQUENCE LQEPEYVLMA ATALFSPDRP GVTQREEIDQ LQEEMALILN NHIMEQQSRL DATA SEQUENCE QSRFLYAKLM GLLADLRSIN NAYSYELQRL EE 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 114 L HA 0.000 nan 4.340 nan 0.000 0.249 114 L C 0.000 176.860 176.870 -0.016 0.000 1.165 114 L CA 0.000 54.826 54.840 -0.024 0.000 0.813 114 L CB 0.000 42.044 42.059 -0.025 0.000 0.961 115 Q N 1.177 120.971 119.800 -0.010 0.000 3.267 115 Q HA 0.263 4.603 4.340 0.000 0.000 0.159 115 Q C -1.859 174.144 176.000 0.005 0.000 1.008 115 Q CA -0.529 55.270 55.803 -0.005 0.000 1.117 115 Q CB 0.665 29.399 28.738 -0.007 0.000 2.122 115 Q HN 0.340 nan 8.270 nan 0.000 0.585 116 L N 3.878 125.108 121.223 0.013 0.000 2.292 116 L HA 0.468 4.808 4.340 0.000 0.000 0.284 116 L C 0.676 177.558 176.870 0.019 0.000 1.065 116 L CA -0.463 54.392 54.840 0.024 0.000 0.806 116 L CB 0.760 42.845 42.059 0.044 0.000 1.175 116 L HN 0.611 nan 8.230 nan 0.000 0.431 117 N N 1.615 120.325 118.700 0.017 0.000 2.447 117 N HA 0.089 4.829 4.740 0.000 0.000 0.271 117 N C 0.369 175.890 175.510 0.019 0.000 1.226 117 N CA -0.803 52.256 53.050 0.014 0.000 0.980 117 N CB 1.116 39.608 38.487 0.009 0.000 1.206 117 N HN 0.460 nan 8.380 nan 0.000 0.558 118 Q N 0.069 119.879 119.800 0.016 0.000 2.077 118 Q HA -0.230 4.110 4.340 0.000 0.000 0.206 118 Q C 1.838 177.851 176.000 0.021 0.000 0.989 118 Q CA 2.107 57.921 55.803 0.019 0.000 0.853 118 Q CB -0.324 28.423 28.738 0.015 0.000 0.907 118 Q HN 0.656 nan 8.270 nan 0.000 0.418 119 Q N -0.129 119.681 119.800 0.017 0.000 2.077 119 Q HA -0.204 4.137 4.340 0.000 0.000 0.206 119 Q C 2.098 178.111 176.000 0.023 0.000 0.989 119 Q CA 2.115 57.928 55.803 0.017 0.000 0.853 119 Q CB -0.170 28.573 28.738 0.010 0.000 0.907 119 Q HN 0.533 nan 8.270 nan 0.000 0.418 120 Q N 0.056 119.870 119.800 0.025 0.000 2.046 120 Q HA -0.111 4.229 4.340 0.000 0.000 0.200 120 Q C 1.936 177.963 176.000 0.045 0.000 0.975 120 Q CA 1.156 56.979 55.803 0.034 0.000 0.836 120 Q CB -0.111 28.648 28.738 0.035 0.000 0.896 120 Q HN 0.300 nan 8.270 nan 0.000 0.428 121 K N 0.905 121.333 120.400 0.046 0.000 2.097 121 K HA -0.172 4.148 4.320 0.000 0.000 0.206 121 K C 1.879 178.509 176.600 0.051 0.000 1.049 121 K CA 1.199 57.518 56.287 0.054 0.000 0.933 121 K CB -0.051 32.477 32.500 0.047 0.000 0.717 121 K HN 0.289 nan 8.250 nan 0.000 0.442 122 E N 0.805 121.030 120.200 0.042 0.000 2.106 122 E HA -0.159 4.191 4.350 0.000 0.000 0.192 122 E C 1.941 178.570 176.600 0.048 0.000 0.984 122 E CA 0.521 56.946 56.400 0.041 0.000 0.806 122 E CB -0.001 29.719 29.700 0.033 0.000 0.750 122 E HN 0.073 nan 8.360 nan 0.000 0.458 123 L N 0.481 121.732 121.223 0.047 0.000 2.027 123 L HA -0.150 4.190 4.340 0.000 0.000 0.206 123 L C 2.154 179.064 176.870 0.066 0.000 1.074 123 L CA 1.347 56.219 54.840 0.054 0.000 0.745 123 L CB -0.365 41.722 42.059 0.047 0.000 0.898 123 L HN -0.045 nan 8.230 nan 0.000 0.433 124 V N -0.184 119.767 119.914 0.061 0.000 2.287 124 V HA -0.328 3.792 4.120 0.000 0.000 0.248 124 V C 2.709 178.846 176.094 0.071 0.000 1.053 124 V CA 1.872 64.206 62.300 0.057 0.000 1.027 124 V CB -0.814 31.040 31.823 0.052 0.000 0.646 124 V HN 0.532 nan 8.190 nan 0.000 0.447 125 Q N -0.517 119.324 119.800 0.069 0.000 2.096 125 Q HA -0.144 4.196 4.340 0.000 0.000 0.204 125 Q C 2.259 178.310 176.000 0.085 0.000 0.982 125 Q CA 1.822 57.668 55.803 0.073 0.000 0.850 125 Q CB -0.462 28.312 28.738 0.061 0.000 0.901 125 Q HN 0.602 nan 8.270 nan 0.000 0.422 126 I N 0.512 121.130 120.570 0.081 0.000 2.163 126 I HA -0.298 3.872 4.170 0.000 0.000 0.243 126 I C 2.391 178.581 176.117 0.121 0.000 1.085 126 I CA 0.927 62.278 61.300 0.086 0.000 1.347 126 I CB -0.323 37.719 38.000 0.071 0.000 1.044 126 I HN 0.155 nan 8.210 nan 0.000 0.408 127 L N 0.186 121.490 121.223 0.135 0.000 1.970 127 L HA -0.275 4.065 4.340 0.000 0.000 0.212 127 L C 2.618 179.663 176.870 0.291 0.000 1.071 127 L CA 1.616 56.587 54.840 0.217 0.000 0.751 127 L CB -0.609 41.567 42.059 0.194 0.000 0.889 127 L HN 0.274 nan 8.230 nan 0.000 0.432 128 L N -0.538 120.799 121.223 0.189 0.000 2.013 128 L HA -0.226 4.114 4.340 0.000 0.000 0.212 128 L C 2.656 179.649 176.870 0.204 0.000 1.073 128 L CA 1.647 56.595 54.840 0.179 0.000 0.753 128 L CB -1.292 40.835 42.059 0.113 0.000 0.890 128 L HN 0.389 nan 8.230 nan 0.000 0.432 129 G N -0.608 108.286 108.800 0.158 0.000 2.459 129 G HA2 -0.297 3.663 3.960 0.000 0.000 0.217 129 G HA3 -0.297 3.663 3.960 0.000 0.000 0.217 129 G C 1.752 176.747 174.900 0.158 0.000 1.183 129 G CA 0.983 46.157 45.100 0.124 0.000 0.776 129 G HN 0.502 nan 8.290 nan 0.000 0.552 130 A N 0.456 123.422 122.820 0.243 0.000 1.883 130 A HA -0.170 4.150 4.320 0.000 0.000 0.217 130 A C 2.118 179.998 177.584 0.494 0.000 1.186 130 A CA 2.264 54.518 52.037 0.361 0.000 0.624 130 A CB -0.963 18.216 19.000 0.299 0.000 0.822 130 A HN 0.577 nan 8.150 nan 0.000 0.444 131 H N -0.386 118.926 119.070 0.404 0.000 2.319 131 H HA -0.108 4.448 4.556 0.000 0.000 0.299 131 H C 2.163 177.495 175.328 0.007 0.000 1.092 131 H CA 2.506 58.580 56.048 0.043 0.000 1.302 131 H CB -0.444 29.279 29.762 -0.065 0.000 1.373 131 H HN 0.380 nan 8.280 nan 0.000 0.497 132 T N 0.439 115.033 114.554 0.066 0.000 2.788 132 T HA -0.109 4.241 4.350 0.000 0.000 0.268 132 T C 2.089 176.720 174.700 -0.115 0.000 1.044 132 T CA 1.389 63.475 62.100 -0.022 0.000 1.139 132 T CB -0.090 68.808 68.868 0.050 0.000 0.867 132 T HN 0.339 nan 8.240 nan 0.000 0.454 133 R N -0.325 120.078 120.500 -0.161 0.000 2.062 133 R HA -0.013 4.327 4.340 0.000 0.000 0.229 133 R C 2.303 178.354 176.300 -0.415 0.000 1.128 133 R CA 1.132 57.029 56.100 -0.338 0.000 0.960 133 R CB -0.088 29.874 30.300 -0.562 0.000 0.855 133 R HN 0.518 nan 8.270 nan 0.000 0.432 134 H N -1.466 117.567 119.070 -0.062 0.000 2.557 134 H HA 0.129 4.685 4.556 0.000 0.000 0.281 134 H C 1.995 177.163 175.328 -0.265 0.000 0.990 134 H CA 0.697 56.678 56.048 -0.112 0.000 1.278 134 H CB 0.477 30.220 29.762 -0.032 0.000 1.451 134 H HN -0.022 nan 8.280 nan 0.000 0.516 135 V N 0.180 119.916 119.914 -0.296 0.000 2.581 135 V HA 0.053 4.173 4.120 0.000 0.000 0.240 135 V C 2.681 178.481 176.094 -0.490 0.000 1.054 135 V CA 1.264 63.255 62.300 -0.515 0.000 1.076 135 V CB -0.592 30.796 31.823 -0.725 0.000 0.748 135 V HN 0.440 nan 8.190 nan 0.000 0.474 136 G N 1.736 110.264 108.800 -0.454 0.000 2.469 136 G HA2 -0.215 3.745 3.960 0.000 0.000 0.219 136 G HA3 -0.215 3.745 3.960 0.000 0.000 0.219 136 G C -0.233 174.628 174.900 -0.065 0.000 1.150 136 G CA 1.386 46.388 45.100 -0.164 0.000 0.763 136 G HN 0.565 nan 8.290 nan 0.000 0.561 137 P HA 0.119 nan 4.420 nan 0.000 0.236 137 P C 1.881 179.121 177.300 -0.101 0.000 1.177 137 P CA -0.089 62.974 63.100 -0.062 0.000 0.773 137 P CB 0.075 31.750 31.700 -0.041 0.000 0.878 138 L N -0.472 120.582 121.223 -0.283 0.000 1.951 138 L HA -0.250 4.090 4.340 0.000 0.000 0.222 138 L C 2.025 178.562 176.870 -0.554 0.000 1.078 138 L CA 2.116 56.678 54.840 -0.464 0.000 0.778 138 L CB -0.960 40.586 42.059 -0.855 0.000 0.893 138 L HN -0.134 nan 8.230 nan 0.000 0.436 139 F N 0.171 119.827 119.950 -0.490 0.000 2.184 139 F HA -0.291 4.236 4.527 0.000 0.000 0.301 139 F C 1.914 177.259 175.800 -0.757 0.000 1.076 139 F CA 1.463 58.872 58.000 -0.986 0.000 1.295 139 F CB -0.730 38.002 39.000 -0.446 0.000 1.026 139 F HN 0.260 nan 8.300 nan 0.000 0.494 140 D N -0.831 119.474 120.400 -0.158 0.000 2.349 140 D HA -0.042 4.598 4.640 0.000 0.000 0.224 140 D C 1.814 178.132 176.300 0.029 0.000 1.029 140 D CA 0.409 54.388 54.000 -0.034 0.000 0.879 140 D CB -0.138 40.673 40.800 0.020 0.000 0.906 140 D HN 0.237 nan 8.370 nan 0.000 0.528 141 Q N -1.115 118.729 119.800 0.074 0.000 2.319 141 Q HA 0.156 4.496 4.340 0.000 0.000 0.209 141 Q C 1.626 177.907 176.000 0.469 0.000 0.884 141 Q CA -0.115 55.834 55.803 0.244 0.000 0.938 141 Q CB 0.074 29.050 28.738 0.397 0.000 1.098 141 Q HN 0.479 nan 8.270 nan 0.000 0.517 142 F N 0.022 120.201 119.950 0.382 0.000 2.161 142 F HA -0.218 4.309 4.527 0.000 0.000 0.300 142 F C 2.304 178.354 175.800 0.417 0.000 1.089 142 F CA 0.581 58.870 58.000 0.481 0.000 1.282 142 F CB -0.073 39.184 39.000 0.428 0.000 1.010 142 F HN -0.023 nan 8.300 nan 0.000 0.485 143 V N 0.595 120.742 119.914 0.388 0.000 2.688 143 V HA -0.259 3.862 4.120 0.000 0.000 0.256 143 V C 2.098 178.269 176.094 0.128 0.000 1.084 143 V CA 1.668 64.081 62.300 0.188 0.000 1.103 143 V CB -0.387 31.505 31.823 0.115 0.000 0.688 143 V HN 0.342 nan 8.190 nan 0.000 0.480 144 Q N -0.499 119.309 119.800 0.013 0.000 2.297 144 Q HA -0.039 4.301 4.340 0.000 0.000 0.204 144 Q C 0.927 176.690 176.000 -0.395 0.000 0.962 144 Q CA 0.961 56.599 55.803 -0.276 0.000 0.879 144 Q CB -0.230 28.167 28.738 -0.568 0.000 0.947 144 Q HN 0.752 nan 8.270 nan 0.000 0.462 145 F N 1.633 121.640 119.950 0.095 0.000 2.752 145 F HA 0.221 4.748 4.527 0.000 0.000 0.332 145 F C 0.244 176.152 175.800 0.180 0.000 1.188 145 F CA -0.574 57.487 58.000 0.102 0.000 1.296 145 F CB -0.191 38.840 39.000 0.052 0.000 1.526 145 F HN -0.193 nan 8.300 nan 0.000 0.576 146 K N 0.842 121.340 120.400 0.164 0.000 3.777 146 K HA -0.192 4.128 4.320 0.000 0.000 0.276 146 K C -2.551 174.051 176.600 0.004 0.000 0.877 146 K CA -0.141 56.201 56.287 0.092 0.000 0.724 146 K CB -1.218 31.326 32.500 0.074 0.000 1.589 146 K HN 0.277 nan 8.250 nan 0.000 0.444 147 P HA 0.162 nan 4.420 nan 0.000 0.276 147 P C -2.417 174.683 177.300 -0.335 0.000 1.230 147 P CA -1.377 61.382 63.100 -0.570 0.000 0.776 147 P CB 0.561 31.897 31.700 -0.606 0.000 0.888 148 P HA 0.021 nan 4.420 nan 0.000 0.268 148 P C 1.076 178.109 177.300 -0.445 0.000 1.205 148 P CA 0.182 62.997 63.100 -0.476 0.000 0.771 148 P CB 0.283 31.534 31.700 -0.749 0.000 0.858 149 A N 3.815 126.521 122.820 -0.190 0.000 1.940 149 A HA -0.273 4.047 4.320 0.000 0.000 0.221 149 A C 1.774 179.394 177.584 0.060 0.000 1.190 149 A CA 2.327 54.371 52.037 0.012 0.000 0.647 149 A CB -1.978 17.016 19.000 -0.009 0.000 0.821 149 A HN 0.773 nan 8.150 nan 0.000 0.457 150 Y N -2.223 118.122 120.300 0.075 0.000 2.497 150 Y HA 0.099 4.649 4.550 0.000 0.000 0.292 150 Y C 1.572 177.482 175.900 0.017 0.000 1.137 150 Y CA 0.414 58.538 58.100 0.041 0.000 1.285 150 Y CB -0.736 37.717 38.460 -0.013 0.000 0.991 150 Y HN 0.109 nan 8.280 nan 0.000 0.556 151 L N -0.307 120.773 121.223 -0.238 0.000 2.265 151 L HA -0.092 4.248 4.340 0.000 0.000 0.215 151 L C 1.562 178.276 176.870 -0.259 0.000 1.117 151 L CA 1.157 55.825 54.840 -0.287 0.000 0.782 151 L CB -1.317 40.412 42.059 -0.550 0.000 0.914 151 L HN 0.263 nan 8.230 nan 0.000 0.441 152 F N -1.656 118.217 119.950 -0.129 0.000 2.661 152 F HA 0.042 4.570 4.527 0.000 0.000 0.298 152 F C 1.285 177.095 175.800 0.017 0.000 1.137 152 F CA 0.159 58.124 58.000 -0.058 0.000 1.454 152 F CB -0.333 38.641 39.000 -0.043 0.000 1.103 152 F HN -0.060 nan 8.300 nan 0.000 0.577 153 M N 0.503 120.220 119.600 0.195 0.000 2.209 153 M HA 0.169 4.649 4.480 0.000 0.000 0.355 153 M C 1.355 177.743 176.300 0.148 0.000 1.171 153 M CA -0.381 55.029 55.300 0.184 0.000 1.069 153 M CB 1.048 33.730 32.600 0.137 0.000 1.622 153 M HN 0.108 nan 8.290 nan 0.000 0.459 154 H N 0.505 119.635 119.070 0.099 0.000 2.520 154 H HA 0.075 4.631 4.556 0.000 0.000 0.279 154 H C -0.261 175.137 175.328 0.116 0.000 0.990 154 H CA 0.775 56.873 56.048 0.083 0.000 1.288 154 H CB 0.065 29.943 29.762 0.193 0.000 1.446 154 H HN 0.715 nan 8.280 nan 0.000 0.538 155 H N 1.192 119.865 119.070 -0.662 0.000 2.638 155 H HA 0.446 5.003 4.556 0.000 0.000 0.303 155 H C -0.305 174.900 175.328 -0.204 0.000 1.034 155 H CA -0.726 55.036 56.048 -0.476 0.000 1.225 155 H CB 0.396 29.790 29.762 -0.614 0.000 1.394 155 H HN 0.393 nan 8.280 nan 0.000 0.477 156 R N 4.369 124.609 120.500 -0.432 0.000 2.570 156 R HA 0.182 4.522 4.340 0.000 0.000 0.246 156 R C -2.338 173.758 176.300 -0.339 0.000 1.417 156 R CA -1.147 54.793 56.100 -0.265 0.000 1.525 156 R CB 0.105 30.342 30.300 -0.105 0.000 1.403 156 R HN 0.427 nan 8.270 nan 0.000 0.754 157 P HA -0.166 nan 4.420 nan 0.000 0.216 157 P C 0.270 177.125 177.300 -0.741 0.000 1.150 157 P CA 1.364 64.047 63.100 -0.696 0.000 0.843 157 P CB 0.108 31.253 31.700 -0.926 0.000 0.787 158 F N -1.972 117.917 119.950 -0.102 0.000 2.688 158 F HA 0.326 4.853 4.527 0.000 0.000 0.310 158 F C 1.181 176.936 175.800 -0.076 0.000 1.098 158 F CA -0.791 57.168 58.000 -0.070 0.000 1.228 158 F CB -0.295 38.680 39.000 -0.042 0.000 1.042 158 F HN -0.172 nan 8.300 nan 0.000 0.557 159 Q N 3.675 123.485 119.800 0.017 0.000 2.311 159 Q HA 0.184 4.524 4.340 0.000 0.000 0.272 159 Q C -2.125 173.809 176.000 -0.111 0.000 1.012 159 Q CA -1.602 54.188 55.803 -0.023 0.000 0.891 159 Q CB 0.435 29.151 28.738 -0.036 0.000 1.201 159 Q HN 0.028 nan 8.270 nan 0.000 0.391 160 P HA 0.256 nan 4.420 nan 0.000 0.278 160 P C -0.736 176.359 177.300 -0.341 0.000 1.258 160 P CA -0.269 62.734 63.100 -0.161 0.000 0.811 160 P CB 1.237 32.900 31.700 -0.062 0.000 1.063 161 R N -0.293 119.936 120.500 -0.452 0.000 2.394 161 R HA 0.255 4.595 4.340 0.000 0.000 0.220 161 R C 1.326 177.535 176.300 -0.151 0.000 0.887 161 R CA 0.407 56.086 56.100 -0.702 0.000 1.034 161 R CB 0.032 29.569 30.300 -1.272 0.000 1.179 161 R HN 0.818 nan 8.270 nan 0.000 0.561 162 G N 2.742 111.530 108.800 -0.020 0.000 2.582 162 G HA2 -0.302 3.658 3.960 0.000 0.000 0.288 162 G HA3 -0.302 3.658 3.960 0.000 0.000 0.288 162 G C -2.101 172.944 174.900 0.242 0.000 1.247 162 G CA -0.240 44.931 45.100 0.117 0.000 0.972 162 G HN 0.196 nan 8.290 nan 0.000 0.557 163 P HA 0.196 nan 4.420 nan 0.000 0.263 163 P C 1.055 178.493 177.300 0.230 0.000 1.175 163 P CA 0.527 63.729 63.100 0.171 0.000 0.761 163 P CB 0.932 32.702 31.700 0.117 0.000 0.794 164 V N 4.231 124.230 119.914 0.141 0.000 2.446 164 V HA -0.159 3.961 4.120 0.000 0.000 0.244 164 V C 2.608 178.767 176.094 0.109 0.000 1.039 164 V CA 0.812 63.179 62.300 0.112 0.000 1.045 164 V CB -0.966 30.839 31.823 -0.031 0.000 0.681 164 V HN 0.540 nan 8.190 nan 0.000 0.459 165 L N 0.963 122.230 121.223 0.074 0.000 1.997 165 L HA -0.226 4.114 4.340 0.000 0.000 0.227 165 L C 0.353 177.263 176.870 0.068 0.000 1.087 165 L CA 2.913 57.790 54.840 0.061 0.000 0.797 165 L CB -1.657 40.431 42.059 0.048 0.000 0.902 165 L HN 0.332 nan 8.230 nan 0.000 0.441 166 P HA -0.234 nan 4.420 nan 0.000 0.215 166 P C 1.792 179.108 177.300 0.028 0.000 1.157 166 P CA 1.581 64.708 63.100 0.046 0.000 0.874 166 P CB -0.248 31.472 31.700 0.033 0.000 0.790 167 L N -0.569 120.680 121.223 0.043 0.000 2.012 167 L HA -0.143 4.197 4.340 0.000 0.000 0.210 167 L C 2.517 179.348 176.870 -0.065 0.000 1.073 167 L CA 1.672 56.489 54.840 -0.038 0.000 0.748 167 L CB -1.866 40.287 42.059 0.157 0.000 0.891 167 L HN -0.146 nan 8.230 nan 0.000 0.431 168 L N -0.294 120.990 121.223 0.101 0.000 1.989 168 L HA -0.209 4.131 4.340 0.000 0.000 0.211 168 L C 2.665 179.620 176.870 0.142 0.000 1.071 168 L CA 2.685 57.634 54.840 0.182 0.000 0.749 168 L CB -1.423 40.712 42.059 0.126 0.000 0.890 168 L HN 0.654 nan 8.230 nan 0.000 0.431 169 T N -3.971 110.636 114.554 0.088 0.000 3.007 169 T HA -0.230 4.120 4.350 0.000 0.000 0.270 169 T C 1.851 176.591 174.700 0.067 0.000 1.107 169 T CA 1.365 63.509 62.100 0.074 0.000 1.118 169 T CB -0.738 68.168 68.868 0.063 0.000 0.889 169 T HN 0.640 nan 8.240 nan 0.000 0.506 170 H N 0.341 119.373 119.070 -0.063 0.000 2.333 170 H HA 0.130 4.686 4.556 0.000 0.000 0.302 170 H C 1.545 176.812 175.328 -0.101 0.000 1.075 170 H CA 1.209 57.191 56.048 -0.111 0.000 1.348 170 H CB -0.572 29.051 29.762 -0.232 0.000 1.393 170 H HN 0.342 nan 8.280 nan 0.000 0.509 171 F N 0.736 120.638 119.950 -0.080 0.000 2.216 171 F HA -0.046 4.482 4.527 0.000 0.000 0.300 171 F C 2.722 178.398 175.800 -0.207 0.000 1.085 171 F CA 1.026 58.910 58.000 -0.193 0.000 1.326 171 F CB -1.198 37.831 39.000 0.050 0.000 1.027 171 F HN 0.377 nan 8.300 nan 0.000 0.497 172 A N -0.044 122.824 122.820 0.079 0.000 1.877 172 A HA -0.176 4.144 4.320 0.000 0.000 0.216 172 A C 2.134 179.635 177.584 -0.137 0.000 1.186 172 A CA 1.919 53.957 52.037 0.002 0.000 0.620 172 A CB -0.851 18.166 19.000 0.029 0.000 0.822 172 A HN 0.246 nan 8.150 nan 0.000 0.443 173 D N 0.319 120.593 120.400 -0.211 0.000 2.087 173 D HA -0.189 4.451 4.640 0.000 0.000 0.192 173 D C 1.978 177.849 176.300 -0.714 0.000 0.993 173 D CA 1.969 55.722 54.000 -0.411 0.000 0.828 173 D CB -0.568 40.029 40.800 -0.339 0.000 0.968 173 D HN 0.691 nan 8.370 nan 0.000 0.448 174 I N -1.008 119.085 120.570 -0.795 0.000 2.454 174 I HA -0.159 4.011 4.170 0.000 0.000 0.254 174 I C 1.967 177.758 176.117 -0.542 0.000 1.156 174 I CA 1.279 62.060 61.300 -0.864 0.000 1.433 174 I CB -0.328 36.896 38.000 -1.293 0.000 1.082 174 I HN -0.103 nan 8.210 nan 0.000 0.432 175 N N 1.256 119.723 118.700 -0.388 0.000 2.216 175 N HA -0.144 4.596 4.740 0.000 0.000 0.183 175 N C 1.701 177.100 175.510 -0.184 0.000 1.017 175 N CA 1.945 54.840 53.050 -0.259 0.000 0.861 175 N CB -0.025 38.362 38.487 -0.168 0.000 0.986 175 N HN 0.400 nan 8.380 nan 0.000 0.428 176 T N 0.257 114.712 114.554 -0.165 0.000 2.857 176 T HA -0.048 4.302 4.350 0.000 0.000 0.266 176 T C 1.526 176.205 174.700 -0.036 0.000 1.048 176 T CA 0.619 62.666 62.100 -0.088 0.000 1.139 176 T CB -0.369 68.460 68.868 -0.066 0.000 0.874 176 T HN 0.290 nan 8.240 nan 0.000 0.455 177 F N 1.124 120.902 119.950 -0.288 0.000 2.146 177 F HA -0.066 4.461 4.527 0.000 0.000 0.298 177 F C 2.259 177.985 175.800 -0.124 0.000 1.096 177 F CA 1.025 58.906 58.000 -0.198 0.000 1.275 177 F CB -0.156 38.653 39.000 -0.318 0.000 1.008 177 F HN 0.067 nan 8.300 nan 0.000 0.480 178 M N -0.444 118.999 119.600 -0.261 0.000 2.175 178 M HA -0.188 4.292 4.480 0.000 0.000 0.264 178 M C 1.936 178.080 176.300 -0.259 0.000 1.063 178 M CA 1.212 56.310 55.300 -0.337 0.000 1.119 178 M CB -0.384 32.072 32.600 -0.240 0.000 1.377 178 M HN 0.036 nan 8.290 nan 0.000 0.415 179 V N 0.288 120.098 119.914 -0.173 0.000 2.515 179 V HA -0.263 3.857 4.120 0.000 0.000 0.250 179 V C 2.285 178.316 176.094 -0.105 0.000 1.058 179 V CA 1.840 64.068 62.300 -0.119 0.000 1.064 179 V CB -0.900 30.875 31.823 -0.081 0.000 0.675 179 V HN 0.563 nan 8.190 nan 0.000 0.461 180 Q N -0.338 119.400 119.800 -0.103 0.000 1.990 180 Q HA -0.231 4.109 4.340 0.000 0.000 0.200 180 Q C 2.417 178.341 176.000 -0.126 0.000 0.980 180 Q CA 1.587 57.351 55.803 -0.065 0.000 0.832 180 Q CB -0.135 28.622 28.738 0.033 0.000 0.897 180 Q HN 0.536 nan 8.270 nan 0.000 0.427 181 Q N 0.483 120.134 119.800 -0.248 0.000 2.112 181 Q HA -0.183 4.157 4.340 0.000 0.000 0.206 181 Q C 2.217 178.123 176.000 -0.156 0.000 0.987 181 Q CA 1.489 57.136 55.803 -0.260 0.000 0.858 181 Q CB -0.434 28.018 28.738 -0.478 0.000 0.905 181 Q HN 0.540 nan 8.270 nan 0.000 0.420 182 I N 0.413 120.894 120.570 -0.149 0.000 2.208 182 I HA -0.295 3.875 4.170 0.000 0.000 0.245 182 I C 2.336 178.453 176.117 0.000 0.000 1.097 182 I CA 0.992 62.267 61.300 -0.040 0.000 1.363 182 I CB -0.341 37.615 38.000 -0.072 0.000 1.051 182 I HN 0.148 nan 8.210 nan 0.000 0.413 183 I N 0.689 121.221 120.570 -0.063 0.000 2.163 183 I HA -0.345 3.825 4.170 0.000 0.000 0.243 183 I C 2.559 178.620 176.117 -0.094 0.000 1.085 183 I CA 1.617 62.878 61.300 -0.065 0.000 1.347 183 I CB -0.441 37.535 38.000 -0.041 0.000 1.044 183 I HN 0.207 nan 8.210 nan 0.000 0.408 184 K N 0.261 120.569 120.400 -0.154 0.000 2.020 184 K HA -0.256 4.064 4.320 0.000 0.000 0.212 184 K C 2.129 178.574 176.600 -0.259 0.000 1.050 184 K CA 1.947 58.039 56.287 -0.325 0.000 0.929 184 K CB -0.536 31.568 32.500 -0.660 0.000 0.714 184 K HN 0.148 nan 8.250 nan 0.000 0.443 185 F N 2.539 122.343 119.950 -0.244 0.000 2.045 185 F HA -0.353 4.174 4.527 0.000 0.000 0.297 185 F C 2.511 178.258 175.800 -0.088 0.000 1.114 185 F CA 2.548 60.506 58.000 -0.070 0.000 1.207 185 F CB -1.235 37.729 39.000 -0.060 0.000 0.964 185 F HN 0.193 nan 8.300 nan 0.000 0.486 186 T N -1.411 112.848 114.554 -0.492 0.000 2.652 186 T HA -0.225 4.125 4.350 0.000 0.000 0.267 186 T C 1.992 176.528 174.700 -0.273 0.000 1.039 186 T CA 1.474 63.143 62.100 -0.717 0.000 1.153 186 T CB -0.608 67.667 68.868 -0.987 0.000 0.863 186 T HN 0.141 nan 8.240 nan 0.000 0.428 187 K N 1.401 121.755 120.400 -0.077 0.000 2.293 187 K HA -0.109 4.211 4.320 0.000 0.000 0.204 187 K C 1.406 178.019 176.600 0.022 0.000 1.045 187 K CA 1.294 57.612 56.287 0.052 0.000 0.933 187 K CB -0.728 31.773 32.500 0.002 0.000 0.736 187 K HN 0.481 nan 8.250 nan 0.000 0.463 188 D N -0.042 120.335 120.400 -0.040 0.000 2.328 188 D HA 0.069 4.709 4.640 0.000 0.000 0.226 188 D C -0.206 176.091 176.300 -0.006 0.000 1.066 188 D CA 0.191 54.201 54.000 0.016 0.000 0.861 188 D CB 0.123 40.983 40.800 0.099 0.000 0.912 188 D HN 0.074 nan 8.370 nan 0.000 0.521 189 L N 1.778 122.987 121.223 -0.023 0.000 2.277 189 L HA 0.280 4.621 4.340 0.000 0.000 0.284 189 L C -1.259 175.684 176.870 0.122 0.000 1.028 189 L CA -1.585 53.272 54.840 0.028 0.000 0.835 189 L CB 1.888 43.934 42.059 -0.023 0.000 1.215 189 L HN -0.221 nan 8.230 nan 0.000 0.425 190 P HA -0.236 nan 4.420 nan 0.000 0.216 190 P C 1.576 178.936 177.300 0.100 0.000 1.150 190 P CA 1.032 64.179 63.100 0.078 0.000 0.843 190 P CB 0.605 32.336 31.700 0.052 0.000 0.787 191 L N -1.196 120.109 121.223 0.136 0.000 2.046 191 L HA -0.117 4.223 4.340 0.000 0.000 0.208 191 L C 2.550 179.587 176.870 0.279 0.000 1.077 191 L CA 1.742 56.668 54.840 0.143 0.000 0.747 191 L CB -1.564 40.564 42.059 0.115 0.000 0.896 191 L HN -0.178 nan 8.230 nan 0.000 0.432 192 F N 0.293 120.386 119.950 0.238 0.000 2.146 192 F HA -0.137 4.391 4.527 0.000 0.000 0.298 192 F C 2.526 178.381 175.800 0.091 0.000 1.096 192 F CA 1.403 59.532 58.000 0.216 0.000 1.275 192 F CB -0.305 38.706 39.000 0.019 0.000 1.008 192 F HN 0.010 nan 8.300 nan 0.000 0.480 193 R N -0.403 120.119 120.500 0.036 0.000 2.127 193 R HA -0.121 4.219 4.340 0.000 0.000 0.238 193 R C 2.130 178.371 176.300 -0.098 0.000 1.134 193 R CA 1.400 57.451 56.100 -0.081 0.000 0.975 193 R CB -0.851 29.454 30.300 0.008 0.000 0.865 193 R HN 0.187 nan 8.270 nan 0.000 0.447 194 S N 0.815 116.492 115.700 -0.038 0.000 2.537 194 S HA -0.000 4.470 4.470 0.000 0.000 0.240 194 S C 0.919 175.480 174.600 -0.064 0.000 0.981 194 S CA 0.591 58.770 58.200 -0.036 0.000 0.948 194 S CB -0.147 63.048 63.200 -0.008 0.000 0.759 194 S HN 0.157 nan 8.310 nan 0.000 0.531 195 L N 1.106 122.255 121.223 -0.124 0.000 2.448 195 L HA 0.329 4.669 4.340 0.000 0.000 0.258 195 L C 1.001 177.782 176.870 -0.150 0.000 1.104 195 L CA -0.835 53.925 54.840 -0.132 0.000 0.800 195 L CB 0.326 42.279 42.059 -0.177 0.000 1.241 195 L HN 0.072 nan 8.230 nan 0.000 0.472 196 T N -2.247 112.239 114.554 -0.112 0.000 2.910 196 T HA 0.145 4.495 4.350 0.000 0.000 0.293 196 T C 0.867 175.498 174.700 -0.115 0.000 1.015 196 T CA -0.647 61.398 62.100 -0.092 0.000 1.094 196 T CB 1.182 70.017 68.868 -0.054 0.000 0.968 196 T HN 0.562 nan 8.240 nan 0.000 0.521 197 M N 1.617 121.162 119.600 -0.092 0.000 2.226 197 M HA -0.178 4.302 4.480 0.000 0.000 0.257 197 M C 2.080 178.341 176.300 -0.066 0.000 1.070 197 M CA 2.001 57.251 55.300 -0.083 0.000 1.087 197 M CB -0.967 31.603 32.600 -0.050 0.000 1.278 197 M HN 0.807 nan 8.290 nan 0.000 0.426 198 E N 0.292 120.466 120.200 -0.043 0.000 2.048 198 E HA -0.246 4.104 4.350 0.000 0.000 0.202 198 E C 1.878 178.466 176.600 -0.021 0.000 1.021 198 E CA 1.994 58.379 56.400 -0.024 0.000 0.825 198 E CB -1.047 28.643 29.700 -0.016 0.000 0.756 198 E HN 0.599 nan 8.360 nan 0.000 0.454 199 D N 0.659 121.040 120.400 -0.032 0.000 2.149 199 D HA -0.150 4.490 4.640 0.000 0.000 0.198 199 D C 2.119 178.412 176.300 -0.012 0.000 0.990 199 D CA 1.012 55.004 54.000 -0.015 0.000 0.839 199 D CB -0.219 40.569 40.800 -0.019 0.000 0.948 199 D HN 0.325 nan 8.370 nan 0.000 0.460 200 Q N -0.044 119.692 119.800 -0.106 0.000 1.990 200 Q HA -0.051 4.289 4.340 0.000 0.000 0.200 200 Q C 2.524 178.593 176.000 0.115 0.000 0.980 200 Q CA 0.770 56.508 55.803 -0.109 0.000 0.832 200 Q CB -0.114 28.385 28.738 -0.398 0.000 0.897 200 Q HN 0.320 nan 8.270 nan 0.000 0.427 201 I N 0.830 121.427 120.570 0.045 0.000 2.315 201 I HA -0.311 3.860 4.170 0.000 0.000 0.251 201 I C 2.144 178.295 176.117 0.057 0.000 1.125 201 I CA 0.971 62.305 61.300 0.056 0.000 1.392 201 I CB -0.208 37.806 38.000 0.023 0.000 1.065 201 I HN 0.115 nan 8.210 nan 0.000 0.424 202 S N 0.521 116.252 115.700 0.051 0.000 2.395 202 S HA 0.026 4.496 4.470 0.000 0.000 0.225 202 S C 1.945 176.583 174.600 0.063 0.000 1.027 202 S CA 0.854 59.082 58.200 0.046 0.000 0.965 202 S CB -0.128 63.094 63.200 0.036 0.000 0.812 202 S HN 0.349 nan 8.310 nan 0.000 0.482 203 L N 0.896 122.183 121.223 0.107 0.000 2.072 203 L HA 0.005 4.345 4.340 0.000 0.000 0.205 203 L C 2.283 179.188 176.870 0.059 0.000 1.079 203 L CA 0.947 55.854 54.840 0.111 0.000 0.752 203 L CB -0.548 41.641 42.059 0.216 0.000 0.906 203 L HN 0.266 nan 8.230 nan 0.000 0.436 204 L N 0.068 121.346 121.223 0.093 0.000 2.017 204 L HA -0.238 4.102 4.340 0.000 0.000 0.208 204 L C 2.648 179.523 176.870 0.008 0.000 1.073 204 L CA 1.364 56.214 54.840 0.017 0.000 0.745 204 L CB -0.406 41.685 42.059 0.054 0.000 0.894 204 L HN 0.234 nan 8.230 nan 0.000 0.432 205 K N -0.261 120.155 120.400 0.026 0.000 2.362 205 K HA -0.179 4.141 4.320 0.000 0.000 0.202 205 K C 1.606 178.208 176.600 0.005 0.000 1.045 205 K CA 1.314 57.609 56.287 0.013 0.000 0.936 205 K CB -0.075 32.436 32.500 0.019 0.000 0.747 205 K HN 0.427 nan 8.250 nan 0.000 0.467 206 G N -1.485 107.318 108.800 0.006 0.000 2.848 206 G HA2 0.146 4.106 3.960 0.000 0.000 0.213 206 G HA3 0.146 4.106 3.960 0.000 0.000 0.213 206 G C 0.986 175.878 174.900 -0.013 0.000 1.101 206 G CA 0.345 45.444 45.100 -0.001 0.000 0.778 206 G HN 0.265 nan 8.290 nan 0.000 0.536 207 A N 0.368 123.174 122.820 -0.023 0.000 2.343 207 A HA 0.714 5.034 4.320 0.000 0.000 0.223 207 A C 2.335 179.896 177.584 -0.038 0.000 1.214 207 A CA 1.238 53.253 52.037 -0.037 0.000 0.900 207 A CB -0.035 18.928 19.000 -0.061 0.000 0.942 207 A HN 0.476 nan 8.150 nan 0.000 0.507 208 A N 0.185 122.983 122.820 -0.037 0.000 1.908 208 A HA -0.080 4.240 4.320 0.000 0.000 0.218 208 A C 2.062 179.627 177.584 -0.031 0.000 1.181 208 A CA 2.120 54.133 52.037 -0.040 0.000 0.627 208 A CB -0.878 18.098 19.000 -0.040 0.000 0.818 208 A HN 0.501 nan 8.150 nan 0.000 0.445 209 V N -0.170 119.735 119.914 -0.014 0.000 2.427 209 V HA -0.243 3.877 4.120 0.000 0.000 0.248 209 V C 2.291 178.416 176.094 0.051 0.000 1.051 209 V CA 2.151 64.465 62.300 0.022 0.000 1.048 209 V CB -0.955 30.891 31.823 0.039 0.000 0.666 209 V HN 0.621 nan 8.190 nan 0.000 0.456 210 E N 0.169 120.366 120.200 -0.004 0.000 2.072 210 E HA -0.111 4.239 4.350 0.000 0.000 0.191 210 E C 2.200 178.811 176.600 0.017 0.000 0.985 210 E CA 1.273 57.656 56.400 -0.029 0.000 0.801 210 E CB -0.152 29.518 29.700 -0.051 0.000 0.750 210 E HN 0.556 nan 8.360 nan 0.000 0.452 211 I N 1.096 121.672 120.570 0.011 0.000 2.315 211 I HA -0.233 3.937 4.170 0.000 0.000 0.248 211 I C 2.514 178.649 176.117 0.030 0.000 1.117 211 I CA 0.547 61.862 61.300 0.024 0.000 1.404 211 I CB -0.166 37.837 38.000 0.005 0.000 1.071 211 I HN 0.160 nan 8.210 nan 0.000 0.419 212 L N 0.591 121.807 121.223 -0.011 0.000 1.970 212 L HA -0.299 4.041 4.340 0.000 0.000 0.212 212 L C 2.813 179.662 176.870 -0.034 0.000 1.071 212 L CA 1.863 56.661 54.840 -0.070 0.000 0.751 212 L CB -0.601 41.352 42.059 -0.177 0.000 0.889 212 L HN 0.309 nan 8.230 nan 0.000 0.432 213 H N -0.431 118.675 119.070 0.060 0.000 2.457 213 H HA -0.092 4.464 4.556 0.000 0.000 0.294 213 H C 2.344 177.875 175.328 0.339 0.000 1.064 213 H CA 1.816 57.979 56.048 0.191 0.000 1.330 213 H CB 0.043 29.770 29.762 -0.059 0.000 1.395 213 H HN 0.475 nan 8.280 nan 0.000 0.541 214 I N 0.094 120.861 120.570 0.328 0.000 2.286 214 I HA -0.195 3.975 4.170 0.000 0.000 0.245 214 I C 2.335 178.613 176.117 0.269 0.000 1.104 214 I CA 0.736 62.249 61.300 0.356 0.000 1.397 214 I CB -0.030 38.127 38.000 0.262 0.000 1.072 214 I HN 0.052 nan 8.210 nan 0.000 0.417 215 S N 0.611 116.437 115.700 0.209 0.000 2.371 215 S HA -0.040 4.430 4.470 0.000 0.000 0.224 215 S C 1.995 176.756 174.600 0.269 0.000 1.029 215 S CA 0.784 59.121 58.200 0.229 0.000 0.978 215 S CB -0.217 63.139 63.200 0.259 0.000 0.833 215 S HN 0.363 nan 8.310 nan 0.000 0.466 216 L N 1.973 123.395 121.223 0.332 0.000 2.131 216 L HA -0.124 4.216 4.340 0.000 0.000 0.210 216 L C 2.057 179.053 176.870 0.210 0.000 1.092 216 L CA 1.221 56.203 54.840 0.237 0.000 0.759 216 L CB -0.497 41.683 42.059 0.200 0.000 0.903 216 L HN 0.313 nan 8.230 nan 0.000 0.435 217 N N -0.676 118.247 118.700 0.373 0.000 2.513 217 N HA -0.182 4.559 4.740 0.000 0.000 0.187 217 N C 1.458 176.992 175.510 0.041 0.000 1.056 217 N CA 1.432 54.700 53.050 0.364 0.000 0.907 217 N CB 0.035 38.780 38.487 0.430 0.000 0.954 217 N HN 0.131 nan 8.380 nan 0.000 0.445 218 T N -1.736 112.663 114.554 -0.259 0.000 2.962 218 T HA -0.086 4.264 4.350 0.000 0.000 0.270 218 T C 1.401 175.936 174.700 -0.275 0.000 1.088 218 T CA 1.679 63.525 62.100 -0.423 0.000 1.127 218 T CB -0.305 68.252 68.868 -0.518 0.000 0.883 218 T HN 0.579 nan 8.240 nan 0.000 0.493 219 T N -1.339 113.066 114.554 -0.248 0.000 3.054 219 T HA 0.325 4.675 4.350 0.000 0.000 0.255 219 T C 0.147 174.869 174.700 0.037 0.000 1.035 219 T CA -0.625 61.403 62.100 -0.119 0.000 0.941 219 T CB -0.436 68.331 68.868 -0.168 0.000 1.026 219 T HN 0.151 nan 8.240 nan 0.000 0.533 220 F N 2.558 122.370 119.950 -0.229 0.000 2.427 220 F HA 0.526 5.054 4.527 0.000 0.000 0.352 220 F C 0.254 175.936 175.800 -0.196 0.000 1.100 220 F CA -1.964 55.757 58.000 -0.466 0.000 1.191 220 F CB 0.603 39.194 39.000 -0.682 0.000 1.128 220 F HN 0.247 nan 8.300 nan 0.000 0.533 221 C N 8.521 127.288 119.300 -0.887 0.000 2.273 221 C HA 0.330 4.790 4.460 0.000 0.000 0.328 221 C C 1.418 175.866 174.990 -0.903 0.000 1.275 221 C CA -0.795 57.866 59.018 -0.594 0.000 1.704 221 C CB -0.755 26.858 27.740 -0.212 0.000 2.326 221 C HN 1.095 nan 8.230 nan 0.000 0.517 222 L N 3.018 123.985 121.223 -0.425 0.000 2.109 222 L HA -0.067 4.273 4.340 0.000 0.000 0.207 222 L C 2.596 179.375 176.870 -0.151 0.000 1.086 222 L CA 1.452 56.168 54.840 -0.207 0.000 0.760 222 L CB -0.298 41.755 42.059 -0.010 0.000 0.910 222 L HN 0.895 nan 8.230 nan 0.000 0.437 223 Q N -0.192 119.530 119.800 -0.129 0.000 2.124 223 Q HA -0.194 4.146 4.340 0.000 0.000 0.202 223 Q C 1.763 177.730 176.000 -0.056 0.000 0.977 223 Q CA 2.367 58.130 55.803 -0.068 0.000 0.850 223 Q CB -0.110 28.594 28.738 -0.057 0.000 0.901 223 Q HN 0.543 nan 8.270 nan 0.000 0.429 224 T N -4.209 110.288 114.554 -0.095 0.000 3.043 224 T HA 0.226 4.576 4.350 0.000 0.000 0.272 224 T C -0.444 174.204 174.700 -0.088 0.000 0.990 224 T CA 0.217 62.296 62.100 -0.035 0.000 0.897 224 T CB -0.035 68.877 68.868 0.072 0.000 1.111 224 T HN 0.402 nan 8.240 nan 0.000 0.529 225 E N 1.664 121.701 120.200 -0.273 0.000 2.252 225 E HA -0.154 4.196 4.350 0.000 0.000 0.218 225 E C -0.952 175.591 176.600 -0.096 0.000 1.253 225 E CA 0.150 56.418 56.400 -0.220 0.000 0.705 225 E CB -1.595 28.188 29.700 0.138 0.000 1.172 225 E HN 0.553 nan 8.360 nan 0.000 0.369 226 N N -0.058 118.443 118.700 -0.332 0.000 2.242 226 N HA 0.469 5.210 4.740 0.000 0.000 0.292 226 N C -0.928 174.464 175.510 -0.196 0.000 1.125 226 N CA -0.614 52.369 53.050 -0.113 0.000 0.783 226 N CB 0.870 39.245 38.487 -0.187 0.000 1.558 226 N HN -0.055 nan 8.380 nan 0.000 0.472 227 F N 0.923 120.875 119.950 0.003 0.000 2.408 227 F HA 0.460 4.987 4.527 0.000 0.000 0.344 227 F C 0.086 175.840 175.800 -0.077 0.000 1.112 227 F CA -0.512 57.550 58.000 0.102 0.000 1.096 227 F CB 0.559 39.684 39.000 0.208 0.000 1.129 227 F HN 0.275 nan 8.300 nan 0.000 0.486 228 F N 2.650 122.699 119.950 0.166 0.000 2.293 228 F HA 0.359 4.886 4.527 0.000 0.000 0.370 228 F C -0.330 175.525 175.800 0.090 0.000 1.090 228 F CA -0.818 57.233 58.000 0.084 0.000 1.133 228 F CB 0.690 39.684 39.000 -0.009 0.000 1.360 228 F HN 0.294 nan 8.300 nan 0.000 0.489 229 C N 3.420 122.861 119.300 0.236 0.000 2.258 229 C HA 0.721 5.181 4.460 0.000 0.000 0.321 229 C C 1.088 176.149 174.990 0.118 0.000 1.168 229 C CA -0.441 58.705 59.018 0.214 0.000 1.531 229 C CB -0.441 27.572 27.740 0.456 0.000 2.095 229 C HN 1.186 nan 8.230 nan 0.000 0.449 230 G N 5.507 114.361 108.800 0.090 0.000 2.556 230 G HA2 -0.206 3.754 3.960 0.000 0.000 0.283 230 G HA3 -0.206 3.754 3.960 0.000 0.000 0.283 230 G C -1.343 173.599 174.900 0.071 0.000 1.177 230 G CA 0.310 45.450 45.100 0.067 0.000 0.978 230 G HN 0.440 nan 8.290 nan 0.000 0.554 231 P HA 0.379 nan 4.420 nan 0.000 0.257 231 P C -0.002 177.238 177.300 -0.099 0.000 1.325 231 P CA 0.154 63.291 63.100 0.062 0.000 0.850 231 P CB 0.190 31.998 31.700 0.180 0.000 1.324 232 L N 0.371 121.475 121.223 -0.199 0.000 2.334 232 L HA 0.363 4.703 4.340 0.000 0.000 0.275 232 L C 0.054 176.695 176.870 -0.382 0.000 1.036 232 L CA -0.805 53.783 54.840 -0.420 0.000 0.807 232 L CB 1.403 43.160 42.059 -0.503 0.000 1.231 232 L HN -0.034 nan 8.230 nan 0.000 0.438 233 C N 3.443 122.449 119.300 -0.490 0.000 2.407 233 C HA 0.516 4.976 4.460 0.000 0.000 0.328 233 C C -0.619 174.147 174.990 -0.373 0.000 1.137 233 C CA -0.779 57.943 59.018 -0.494 0.000 1.390 233 C CB -0.818 26.686 27.740 -0.394 0.000 1.989 233 C HN 0.612 nan 8.230 nan 0.000 0.432 234 Y N 4.183 124.464 120.300 -0.030 0.000 2.304 234 Y HA 0.506 5.056 4.550 0.000 0.000 0.328 234 Y C 0.780 176.752 175.900 0.120 0.000 1.123 234 Y CA 0.074 58.236 58.100 0.104 0.000 1.218 234 Y CB 0.942 39.493 38.460 0.152 0.000 1.207 234 Y HN 0.489 nan 8.280 nan 0.000 0.495 235 K N 2.813 123.388 120.400 0.292 0.000 2.318 235 K HA 0.299 4.619 4.320 0.000 0.000 0.249 235 K C 0.583 177.302 176.600 0.199 0.000 0.942 235 K CA -0.880 55.527 56.287 0.200 0.000 0.808 235 K CB 2.193 34.761 32.500 0.112 0.000 1.189 235 K HN 0.718 nan 8.250 nan 0.000 0.428 236 M N 1.314 121.002 119.600 0.147 0.000 2.149 236 M HA -0.216 4.264 4.480 0.000 0.000 0.261 236 M C 0.677 177.032 176.300 0.093 0.000 1.064 236 M CA 2.023 57.367 55.300 0.072 0.000 1.102 236 M CB 0.075 32.686 32.600 0.018 0.000 1.369 236 M HN 0.634 nan 8.290 nan 0.000 0.408 237 E N 0.848 121.120 120.200 0.121 0.000 2.209 237 E HA -0.192 4.158 4.350 0.000 0.000 0.196 237 E C 1.457 178.185 176.600 0.213 0.000 0.993 237 E CA 1.460 57.949 56.400 0.148 0.000 0.819 237 E CB -0.417 29.339 29.700 0.094 0.000 0.745 237 E HN 0.587 nan 8.360 nan 0.000 0.477 238 D N 0.147 120.704 120.400 0.260 0.000 2.144 238 D HA -0.094 4.546 4.640 0.000 0.000 0.200 238 D C 1.776 178.411 176.300 0.557 0.000 0.978 238 D CA 1.383 55.635 54.000 0.421 0.000 0.833 238 D CB -0.221 40.906 40.800 0.544 0.000 0.961 238 D HN 0.243 nan 8.370 nan 0.000 0.470 239 A N 0.768 123.788 122.820 0.334 0.000 1.968 239 A HA -0.059 4.261 4.320 0.000 0.000 0.217 239 A C 2.512 180.333 177.584 0.396 0.000 1.169 239 A CA 0.676 52.834 52.037 0.201 0.000 0.638 239 A CB -0.539 18.296 19.000 -0.276 0.000 0.812 239 A HN 0.114 nan 8.150 nan 0.000 0.446 240 V N -0.439 119.656 119.914 0.301 0.000 2.255 240 V HA -0.301 3.819 4.120 0.000 0.000 0.247 240 V C 2.455 178.734 176.094 0.309 0.000 1.051 240 V CA 2.478 64.959 62.300 0.302 0.000 1.018 240 V CB -1.055 30.936 31.823 0.281 0.000 0.641 240 V HN 0.818 nan 8.190 nan 0.000 0.445 241 H N 0.413 119.623 119.070 0.233 0.000 2.489 241 H HA -0.043 4.513 4.556 0.000 0.000 0.295 241 H C 1.934 177.400 175.328 0.230 0.000 1.082 241 H CA 1.340 57.505 56.048 0.196 0.000 1.295 241 H CB -0.045 29.819 29.762 0.169 0.000 1.380 241 H HN 0.411 nan 8.280 nan 0.000 0.548 242 A N -1.075 121.966 122.820 0.369 0.000 2.251 242 A HA 0.356 4.676 4.320 0.000 0.000 0.209 242 A C 1.922 179.551 177.584 0.075 0.000 1.187 242 A CA 0.727 52.956 52.037 0.320 0.000 0.823 242 A CB -0.477 18.953 19.000 0.717 0.000 0.846 242 A HN 0.670 nan 8.150 nan 0.000 0.486 243 G N -1.885 106.959 108.800 0.073 0.000 2.159 243 G HA2 -0.228 3.732 3.960 0.000 0.000 0.227 243 G HA3 -0.228 3.732 3.960 0.000 0.000 0.227 243 G C -0.013 174.848 174.900 -0.064 0.000 0.986 243 G CA -0.072 45.007 45.100 -0.034 0.000 0.651 243 G HN 0.299 nan 8.290 nan 0.000 0.523 244 F N 1.324 121.342 119.950 0.113 0.000 2.471 244 F HA 0.444 4.971 4.527 0.000 0.000 0.353 244 F C 1.157 177.056 175.800 0.164 0.000 1.113 244 F CA 0.089 58.169 58.000 0.134 0.000 1.262 244 F CB 0.797 39.877 39.000 0.133 0.000 1.146 244 F HN 0.185 nan 8.300 nan 0.000 0.578 245 Q N 2.277 122.295 119.800 0.363 0.000 2.337 245 Q HA -0.051 4.289 4.340 0.000 0.000 0.270 245 Q C 0.565 176.736 176.000 0.284 0.000 1.002 245 Q CA -0.124 55.863 55.803 0.307 0.000 0.888 245 Q CB 0.473 29.401 28.738 0.316 0.000 1.222 245 Q HN 0.788 nan 8.270 nan 0.000 0.400 246 Y N 3.888 124.274 120.300 0.143 0.000 2.081 246 Y HA -0.323 4.227 4.550 0.000 0.000 0.280 246 Y C 1.537 177.461 175.900 0.040 0.000 1.163 246 Y CA 2.521 60.673 58.100 0.088 0.000 1.135 246 Y CB 0.238 38.745 38.460 0.078 0.000 0.970 246 Y HN 0.797 nan 8.280 nan 0.000 0.498 247 E N -0.432 119.891 120.200 0.205 0.000 2.097 247 E HA -0.245 4.105 4.350 0.000 0.000 0.196 247 E C 1.907 178.378 176.600 -0.215 0.000 1.000 247 E CA 1.596 58.053 56.400 0.096 0.000 0.804 247 E CB -0.847 29.027 29.700 0.291 0.000 0.740 247 E HN 0.518 nan 8.360 nan 0.000 0.454 248 F N 0.836 120.400 119.950 -0.644 0.000 2.026 248 F HA -0.207 4.320 4.527 0.000 0.000 0.296 248 F C 1.778 177.272 175.800 -0.509 0.000 1.133 248 F CA 1.173 58.573 58.000 -1.000 0.000 1.188 248 F CB -0.647 37.929 39.000 -0.707 0.000 0.968 248 F HN -0.004 nan 8.300 nan 0.000 0.476 249 L N 0.810 121.747 121.223 -0.478 0.000 2.129 249 L HA -0.232 4.108 4.340 0.000 0.000 0.212 249 L C 2.383 178.982 176.870 -0.452 0.000 1.087 249 L CA 1.730 56.250 54.840 -0.534 0.000 0.757 249 L CB -1.373 40.461 42.059 -0.375 0.000 0.896 249 L HN 0.319 nan 8.230 nan 0.000 0.434 250 E N -1.391 118.563 120.200 -0.410 0.000 2.072 250 E HA -0.134 4.216 4.350 0.000 0.000 0.190 250 E C 2.242 178.738 176.600 -0.172 0.000 0.982 250 E CA 1.228 57.461 56.400 -0.278 0.000 0.803 250 E CB -0.027 29.555 29.700 -0.197 0.000 0.755 250 E HN 0.406 nan 8.360 nan 0.000 0.453 251 S N 1.043 116.624 115.700 -0.198 0.000 2.348 251 S HA -0.138 4.333 4.470 0.000 0.000 0.221 251 S C 1.983 176.488 174.600 -0.159 0.000 1.033 251 S CA 0.718 58.850 58.200 -0.114 0.000 1.010 251 S CB -0.136 62.995 63.200 -0.115 0.000 0.891 251 S HN 0.181 nan 8.310 nan 0.000 0.442 252 I N 1.661 122.001 120.570 -0.383 0.000 2.248 252 I HA -0.133 4.037 4.170 0.000 0.000 0.248 252 I C 2.137 178.218 176.117 -0.060 0.000 1.107 252 I CA 1.152 62.225 61.300 -0.378 0.000 1.373 252 I CB -1.187 36.417 38.000 -0.660 0.000 1.055 252 I HN 0.273 nan 8.210 nan 0.000 0.418 253 L N -0.247 120.929 121.223 -0.079 0.000 2.056 253 L HA -0.223 4.117 4.340 0.000 0.000 0.207 253 L C 2.550 179.445 176.870 0.042 0.000 1.078 253 L CA 1.744 56.586 54.840 0.002 0.000 0.749 253 L CB -1.452 40.595 42.059 -0.021 0.000 0.901 253 L HN 0.396 nan 8.230 nan 0.000 0.433 254 H N -1.561 117.472 119.070 -0.062 0.000 2.352 254 H HA -0.274 4.282 4.556 0.000 0.000 0.299 254 H C 2.279 177.563 175.328 -0.074 0.000 1.097 254 H CA 1.757 57.776 56.048 -0.048 0.000 1.311 254 H CB 0.058 29.803 29.762 -0.029 0.000 1.377 254 H HN 0.218 nan 8.280 nan 0.000 0.504 255 F N 1.408 121.247 119.950 -0.184 0.000 2.043 255 F HA -0.315 4.212 4.527 0.000 0.000 0.297 255 F C 2.594 178.184 175.800 -0.350 0.000 1.121 255 F CA 2.004 59.812 58.000 -0.320 0.000 1.199 255 F CB -0.790 37.975 39.000 -0.391 0.000 0.968 255 F HN 0.255 nan 8.300 nan 0.000 0.478 256 H N 0.583 119.409 119.070 -0.406 0.000 2.387 256 H HA -0.118 4.438 4.556 0.000 0.000 0.299 256 H C 2.173 177.099 175.328 -0.669 0.000 1.099 256 H CA 1.857 57.487 56.048 -0.697 0.000 1.315 256 H CB -0.263 28.921 29.762 -0.963 0.000 1.380 256 H HN 0.401 nan 8.280 nan 0.000 0.513 257 K N 0.528 120.743 120.400 -0.308 0.000 2.025 257 K HA -0.092 4.228 4.320 0.000 0.000 0.207 257 K C 2.046 178.575 176.600 -0.119 0.000 1.049 257 K CA 1.143 57.416 56.287 -0.023 0.000 0.933 257 K CB -0.072 32.488 32.500 0.100 0.000 0.714 257 K HN 0.332 nan 8.250 nan 0.000 0.438 258 N N 0.890 119.432 118.700 -0.264 0.000 2.069 258 N HA -0.185 4.555 4.740 0.000 0.000 0.191 258 N C 1.724 177.043 175.510 -0.317 0.000 1.031 258 N CA 0.770 53.635 53.050 -0.308 0.000 0.852 258 N CB -0.066 38.160 38.487 -0.435 0.000 1.018 258 N HN -0.002 nan 8.380 nan 0.000 0.423 259 L N 1.342 122.282 121.223 -0.472 0.000 2.156 259 L HA -0.028 4.312 4.340 0.000 0.000 0.208 259 L C 1.954 178.717 176.870 -0.179 0.000 1.095 259 L CA 1.649 56.246 54.840 -0.406 0.000 0.770 259 L CB -0.320 41.347 42.059 -0.654 0.000 0.914 259 L HN -0.079 nan 8.230 nan 0.000 0.439 260 K N -0.234 120.117 120.400 -0.082 0.000 2.103 260 K HA 0.034 4.355 4.320 0.000 0.000 0.204 260 K C 1.980 178.571 176.600 -0.016 0.000 1.052 260 K CA 1.200 57.532 56.287 0.075 0.000 0.945 260 K CB -0.884 31.770 32.500 0.257 0.000 0.722 260 K HN 0.348 nan 8.250 nan 0.000 0.443 261 G N 0.301 109.043 108.800 -0.097 0.000 2.527 261 G HA2 -0.178 3.782 3.960 0.000 0.000 0.219 261 G HA3 -0.178 3.782 3.960 0.000 0.000 0.219 261 G C 1.109 175.801 174.900 -0.345 0.000 1.117 261 G CA 0.694 45.665 45.100 -0.216 0.000 0.759 261 G HN 0.306 nan 8.290 nan 0.000 0.556 262 L N -0.618 120.472 121.223 -0.223 0.000 2.591 262 L HA 0.150 4.490 4.340 0.000 0.000 0.228 262 L C 0.619 177.443 176.870 -0.077 0.000 1.133 262 L CA -0.276 54.456 54.840 -0.179 0.000 0.880 262 L CB -0.349 41.622 42.059 -0.146 0.000 1.033 262 L HN 0.233 nan 8.230 nan 0.000 0.450 263 H N -0.286 118.764 119.070 -0.033 0.000 2.692 263 H HA -0.132 4.424 4.556 0.000 0.000 0.316 263 H C 0.304 175.616 175.328 -0.028 0.000 1.176 263 H CA 0.356 56.396 56.048 -0.014 0.000 1.142 263 H CB -1.938 27.815 29.762 -0.015 0.000 1.475 263 H HN 0.241 nan 8.280 nan 0.000 0.423 264 L N -0.113 121.130 121.223 0.034 0.000 2.479 264 L HA 0.250 4.590 4.340 0.000 0.000 0.248 264 L C 1.068 177.971 176.870 0.056 0.000 1.205 264 L CA 0.151 54.925 54.840 -0.111 0.000 0.817 264 L CB 0.511 42.204 42.059 -0.609 0.000 1.162 264 L HN 0.279 nan 8.230 nan 0.000 0.486 265 Q N -0.517 119.309 119.800 0.043 0.000 2.416 265 Q HA 0.163 4.503 4.340 0.000 0.000 0.281 265 Q C 0.149 176.280 176.000 0.218 0.000 1.067 265 Q CA -0.865 55.045 55.803 0.177 0.000 0.809 265 Q CB 2.464 31.268 28.738 0.109 0.000 1.418 265 Q HN 0.469 nan 8.270 nan 0.000 0.411 266 E N 0.130 120.467 120.200 0.228 0.000 2.332 266 E HA -0.287 4.063 4.350 0.000 0.000 0.243 266 E C -1.076 175.546 176.600 0.036 0.000 1.088 266 E CA 2.344 58.820 56.400 0.126 0.000 1.048 266 E CB -1.719 28.034 29.700 0.089 0.000 0.911 266 E HN 0.482 nan 8.360 nan 0.000 0.487 267 P HA -0.163 nan 4.420 nan 0.000 0.214 267 P C 1.317 178.507 177.300 -0.184 0.000 1.163 267 P CA 1.830 64.880 63.100 -0.084 0.000 0.889 267 P CB -0.117 31.573 31.700 -0.016 0.000 0.790 268 E N -1.743 118.375 120.200 -0.136 0.000 2.118 268 E HA -0.202 4.149 4.350 0.000 0.000 0.195 268 E C 2.042 178.529 176.600 -0.190 0.000 0.992 268 E CA 1.293 57.588 56.400 -0.175 0.000 0.804 268 E CB -1.113 28.495 29.700 -0.154 0.000 0.741 268 E HN 0.415 nan 8.360 nan 0.000 0.458 269 Y N -0.110 120.131 120.300 -0.098 0.000 2.145 269 Y HA -0.223 4.327 4.550 0.000 0.000 0.286 269 Y C 2.298 178.094 175.900 -0.173 0.000 1.145 269 Y CA 0.953 58.980 58.100 -0.121 0.000 1.148 269 Y CB -0.260 38.109 38.460 -0.151 0.000 0.981 269 Y HN -0.087 nan 8.280 nan 0.000 0.507 270 V N -0.359 119.503 119.914 -0.087 0.000 2.261 270 V HA -0.297 3.823 4.120 0.000 0.000 0.246 270 V C 2.241 178.353 176.094 0.031 0.000 1.047 270 V CA 1.238 63.479 62.300 -0.098 0.000 1.015 270 V CB -0.757 31.014 31.823 -0.086 0.000 0.642 270 V HN 0.316 nan 8.190 nan 0.000 0.446 271 L N -0.782 120.431 121.223 -0.015 0.000 1.990 271 L HA -0.272 4.068 4.340 0.000 0.000 0.213 271 L C 2.415 179.316 176.870 0.051 0.000 1.072 271 L CA 2.572 57.419 54.840 0.013 0.000 0.755 271 L CB -1.290 40.729 42.059 -0.067 0.000 0.889 271 L HN 0.393 nan 8.230 nan 0.000 0.432 272 M N -0.794 118.815 119.600 0.015 0.000 2.082 272 M HA -0.267 4.213 4.480 0.000 0.000 0.258 272 M C 2.223 178.562 176.300 0.065 0.000 1.069 272 M CA 2.354 57.670 55.300 0.027 0.000 1.102 272 M CB -0.110 32.487 32.600 -0.004 0.000 1.336 272 M HN 0.246 nan 8.290 nan 0.000 0.404 273 A N -0.030 122.839 122.820 0.081 0.000 1.940 273 A HA -0.086 4.234 4.320 0.000 0.000 0.219 273 A C 2.258 179.912 177.584 0.116 0.000 1.176 273 A CA 1.982 54.078 52.037 0.098 0.000 0.631 273 A CB -1.136 17.914 19.000 0.083 0.000 0.814 273 A HN 0.693 nan 8.150 nan 0.000 0.446 274 A N -1.149 121.764 122.820 0.156 0.000 1.969 274 A HA -0.019 4.301 4.320 0.000 0.000 0.218 274 A C 2.252 179.952 177.584 0.194 0.000 1.169 274 A CA 2.085 54.219 52.037 0.161 0.000 0.635 274 A CB -1.042 18.105 19.000 0.244 0.000 0.810 274 A HN 0.436 nan 8.150 nan 0.000 0.445 275 T N 0.292 114.943 114.554 0.162 0.000 2.777 275 T HA 0.009 4.359 4.350 0.000 0.000 0.266 275 T C 2.205 176.975 174.700 0.116 0.000 1.040 275 T CA 1.474 63.670 62.100 0.159 0.000 1.141 275 T CB -0.365 68.567 68.868 0.108 0.000 0.868 275 T HN 0.564 nan 8.240 nan 0.000 0.444 276 A N 1.123 123.981 122.820 0.064 0.000 1.968 276 A HA 0.078 4.398 4.320 0.000 0.000 0.217 276 A C 2.203 179.781 177.584 -0.010 0.000 1.169 276 A CA 0.902 52.956 52.037 0.028 0.000 0.638 276 A CB -0.656 18.353 19.000 0.014 0.000 0.812 276 A HN 0.385 nan 8.150 nan 0.000 0.446 277 L N -1.016 120.159 121.223 -0.080 0.000 1.994 277 L HA 0.028 4.368 4.340 0.000 0.000 0.208 277 L C 1.196 177.919 176.870 -0.244 0.000 1.071 277 L CA 1.711 56.387 54.840 -0.273 0.000 0.745 277 L CB -0.749 40.966 42.059 -0.573 0.000 0.892 277 L HN 0.346 nan 8.230 nan 0.000 0.431 278 F N 0.022 120.005 119.950 0.055 0.000 2.913 278 F HA 0.208 4.735 4.527 0.000 0.000 0.293 278 F C 1.088 176.926 175.800 0.064 0.000 1.223 278 F CA -0.216 57.832 58.000 0.081 0.000 1.393 278 F CB -0.460 38.588 39.000 0.080 0.000 1.102 278 F HN -0.002 nan 8.300 nan 0.000 0.524 279 S N 2.509 118.309 115.700 0.166 0.000 2.465 279 S HA 0.212 4.682 4.470 0.000 0.000 0.279 279 S C -1.011 173.653 174.600 0.107 0.000 1.201 279 S CA -1.545 56.725 58.200 0.118 0.000 1.053 279 S CB 0.928 64.169 63.200 0.068 0.000 0.953 279 S HN 0.092 nan 8.310 nan 0.000 0.488 280 P HA 0.014 nan 4.420 nan 0.000 0.224 280 P C 0.448 177.780 177.300 0.053 0.000 1.157 280 P CA 0.626 63.773 63.100 0.078 0.000 0.799 280 P CB 0.065 31.806 31.700 0.069 0.000 0.809 281 D N 0.432 120.859 120.400 0.045 0.000 2.357 281 D HA -0.114 4.526 4.640 0.000 0.000 0.216 281 D C 0.786 177.102 176.300 0.026 0.000 0.973 281 D CA 0.715 54.733 54.000 0.031 0.000 0.912 281 D CB -0.307 40.508 40.800 0.025 0.000 0.900 281 D HN 0.351 nan 8.370 nan 0.000 0.501 282 R N 2.056 122.576 120.500 0.032 0.000 2.537 282 R HA 0.143 4.483 4.340 0.000 0.000 0.280 282 R C -2.073 174.242 176.300 0.024 0.000 1.058 282 R CA -1.147 54.969 56.100 0.026 0.000 1.057 282 R CB -0.117 30.202 30.300 0.032 0.000 0.973 282 R HN 0.072 nan 8.270 nan 0.000 0.438 283 P HA -0.056 nan 4.420 nan 0.000 0.269 283 P C 0.515 177.825 177.300 0.016 0.000 1.209 283 P CA 0.400 63.508 63.100 0.014 0.000 0.776 283 P CB 0.764 32.469 31.700 0.009 0.000 0.876 284 G N 0.641 109.450 108.800 0.014 0.000 2.176 284 G HA2 -0.206 3.754 3.960 0.000 0.000 0.253 284 G HA3 -0.206 3.754 3.960 0.000 0.000 0.253 284 G C 0.084 174.994 174.900 0.016 0.000 0.979 284 G CA 0.122 45.230 45.100 0.013 0.000 0.641 284 G HN 0.763 nan 8.290 nan 0.000 0.530 285 V N -1.648 118.279 119.914 0.022 0.000 2.686 285 V HA 0.862 4.982 4.120 0.000 0.000 0.295 285 V C 0.987 177.092 176.094 0.019 0.000 1.057 285 V CA 0.900 63.216 62.300 0.026 0.000 1.012 285 V CB 1.406 33.253 31.823 0.040 0.000 1.006 285 V HN 0.189 nan 8.190 nan 0.000 0.477 286 T N 1.665 116.228 114.554 0.015 0.000 3.087 286 T HA 0.084 4.434 4.350 0.000 0.000 0.237 286 T C 1.128 175.835 174.700 0.012 0.000 0.990 286 T CA 0.383 62.488 62.100 0.009 0.000 1.160 286 T CB -0.077 68.793 68.868 0.002 0.000 0.923 286 T HN 0.744 nan 8.240 nan 0.000 0.442 287 Q N 2.181 121.989 119.800 0.013 0.000 2.336 287 Q HA 0.177 4.517 4.340 0.000 0.000 0.231 287 Q C 1.476 177.490 176.000 0.024 0.000 0.900 287 Q CA 0.017 55.829 55.803 0.014 0.000 0.966 287 Q CB -0.439 28.305 28.738 0.010 0.000 1.219 287 Q HN 0.411 nan 8.270 nan 0.000 0.412 288 R N 0.900 121.415 120.500 0.025 0.000 2.140 288 R HA -0.218 4.122 4.340 0.000 0.000 0.250 288 R C 1.639 177.956 176.300 0.028 0.000 1.150 288 R CA 1.436 57.554 56.100 0.030 0.000 0.966 288 R CB 0.314 30.629 30.300 0.024 0.000 0.869 288 R HN 0.170 nan 8.270 nan 0.000 0.445 289 E N -0.276 119.935 120.200 0.018 0.000 2.170 289 E HA -0.094 4.256 4.350 0.000 0.000 0.191 289 E C 1.728 178.333 176.600 0.007 0.000 0.981 289 E CA 0.616 57.023 56.400 0.013 0.000 0.830 289 E CB 0.235 29.940 29.700 0.007 0.000 0.775 289 E HN 0.332 nan 8.360 nan 0.000 0.470 290 E N 0.604 120.808 120.200 0.005 0.000 2.047 290 E HA -0.103 4.247 4.350 0.000 0.000 0.191 290 E C 2.325 178.919 176.600 -0.009 0.000 0.987 290 E CA 0.570 56.966 56.400 -0.006 0.000 0.799 290 E CB -0.211 29.485 29.700 -0.007 0.000 0.752 290 E HN 0.340 nan 8.360 nan 0.000 0.449 291 I N 1.279 121.863 120.570 0.023 0.000 2.315 291 I HA -0.243 3.927 4.170 0.000 0.000 0.248 291 I C 2.146 178.292 176.117 0.047 0.000 1.117 291 I CA 1.223 62.559 61.300 0.059 0.000 1.404 291 I CB -0.178 37.898 38.000 0.127 0.000 1.071 291 I HN 0.001 nan 8.210 nan 0.000 0.419 292 D N 0.242 120.667 120.400 0.041 0.000 2.263 292 D HA -0.245 4.396 4.640 0.000 0.000 0.208 292 D C 2.067 178.375 176.300 0.014 0.000 0.971 292 D CA 0.884 54.908 54.000 0.040 0.000 0.867 292 D CB 0.141 40.962 40.800 0.034 0.000 0.929 292 D HN 0.174 nan 8.370 nan 0.000 0.492 293 Q N -0.184 119.609 119.800 -0.012 0.000 2.137 293 Q HA 0.023 4.363 4.340 0.000 0.000 0.198 293 Q C 2.017 177.975 176.000 -0.070 0.000 0.960 293 Q CA 1.047 56.831 55.803 -0.032 0.000 0.847 293 Q CB -0.279 28.436 28.738 -0.038 0.000 0.915 293 Q HN 0.378 nan 8.270 nan 0.000 0.448 294 L N 0.190 121.336 121.223 -0.128 0.000 2.017 294 L HA -0.213 4.127 4.340 0.000 0.000 0.208 294 L C 2.707 179.461 176.870 -0.194 0.000 1.073 294 L CA 1.884 56.547 54.840 -0.295 0.000 0.745 294 L CB -0.566 41.134 42.059 -0.598 0.000 0.894 294 L HN 0.410 nan 8.230 nan 0.000 0.432 295 Q N 0.257 120.041 119.800 -0.027 0.000 2.084 295 Q HA -0.243 4.097 4.340 0.000 0.000 0.202 295 Q C 2.029 178.069 176.000 0.068 0.000 0.978 295 Q CA 1.727 57.586 55.803 0.093 0.000 0.844 295 Q CB 0.051 28.871 28.738 0.137 0.000 0.898 295 Q HN 0.525 nan 8.270 nan 0.000 0.426 296 E N 0.161 120.383 120.200 0.036 0.000 2.110 296 E HA -0.200 4.151 4.350 0.000 0.000 0.193 296 E C 1.849 178.462 176.600 0.022 0.000 0.988 296 E CA 1.236 57.658 56.400 0.036 0.000 0.804 296 E CB 0.028 29.739 29.700 0.019 0.000 0.745 296 E HN 0.482 nan 8.360 nan 0.000 0.458 297 E N 0.061 120.256 120.200 -0.009 0.000 2.208 297 E HA -0.150 4.200 4.350 0.000 0.000 0.193 297 E C 1.890 178.497 176.600 0.012 0.000 0.988 297 E CA 0.636 57.027 56.400 -0.015 0.000 0.828 297 E CB -0.004 29.665 29.700 -0.051 0.000 0.763 297 E HN 0.127 nan 8.360 nan 0.000 0.478 298 M N 0.799 120.417 119.600 0.030 0.000 2.123 298 M HA -0.029 4.451 4.480 0.000 0.000 0.263 298 M C 2.141 178.510 176.300 0.114 0.000 1.069 298 M CA 1.331 56.681 55.300 0.085 0.000 1.133 298 M CB -0.312 32.378 32.600 0.151 0.000 1.356 298 M HN 0.087 nan 8.290 nan 0.000 0.415 299 A N -0.548 122.353 122.820 0.135 0.000 1.898 299 A HA -0.122 4.198 4.320 0.000 0.000 0.216 299 A C 2.108 179.767 177.584 0.124 0.000 1.181 299 A CA 1.574 53.739 52.037 0.215 0.000 0.620 299 A CB -1.097 18.063 19.000 0.267 0.000 0.819 299 A HN 0.501 nan 8.150 nan 0.000 0.442 300 L N 0.010 121.258 121.223 0.041 0.000 2.083 300 L HA -0.098 4.242 4.340 0.000 0.000 0.209 300 L C 2.137 179.016 176.870 0.015 0.000 1.083 300 L CA 1.736 56.566 54.840 -0.017 0.000 0.752 300 L CB -0.372 41.678 42.059 -0.016 0.000 0.899 300 L HN 0.434 nan 8.230 nan 0.000 0.433 301 I N -1.297 119.303 120.570 0.049 0.000 2.394 301 I HA -0.272 3.898 4.170 0.000 0.000 0.251 301 I C 2.422 178.605 176.117 0.110 0.000 1.136 301 I CA 0.946 62.287 61.300 0.069 0.000 1.425 301 I CB -0.270 37.767 38.000 0.062 0.000 1.079 301 I HN 0.341 nan 8.210 nan 0.000 0.425 302 L N 0.936 122.233 121.223 0.124 0.000 1.976 302 L HA -0.285 4.055 4.340 0.000 0.000 0.209 302 L C 2.336 179.334 176.870 0.213 0.000 1.071 302 L CA 2.218 57.159 54.840 0.167 0.000 0.746 302 L CB -0.469 41.729 42.059 0.232 0.000 0.890 302 L HN 0.324 nan 8.230 nan 0.000 0.432 303 N N 0.296 119.084 118.700 0.147 0.000 2.021 303 N HA -0.299 4.441 4.740 0.000 0.000 0.198 303 N C 1.507 177.032 175.510 0.024 0.000 1.041 303 N CA 2.621 55.670 53.050 -0.001 0.000 0.862 303 N CB -0.261 38.012 38.487 -0.357 0.000 1.048 303 N HN 0.369 nan 8.380 nan 0.000 0.427 304 N N -1.319 117.389 118.700 0.013 0.000 2.223 304 N HA -0.232 4.509 4.740 0.000 0.000 0.185 304 N C 1.694 177.231 175.510 0.045 0.000 1.016 304 N CA 0.768 53.827 53.050 0.015 0.000 0.863 304 N CB -0.303 38.191 38.487 0.011 0.000 0.983 304 N HN 0.431 nan 8.380 nan 0.000 0.429 305 H N 1.891 120.969 119.070 0.013 0.000 2.321 305 H HA -0.062 4.494 4.556 0.000 0.000 0.300 305 H C 2.084 177.422 175.328 0.017 0.000 1.087 305 H CA 1.209 57.269 56.048 0.019 0.000 1.319 305 H CB -0.180 29.601 29.762 0.032 0.000 1.379 305 H HN 0.201 nan 8.280 nan 0.000 0.501 306 I N 0.652 121.264 120.570 0.072 0.000 2.163 306 I HA -0.346 3.824 4.170 0.000 0.000 0.243 306 I C 2.900 178.971 176.117 -0.076 0.000 1.085 306 I CA 1.439 62.745 61.300 0.010 0.000 1.347 306 I CB -0.233 37.836 38.000 0.115 0.000 1.044 306 I HN 0.294 nan 8.210 nan 0.000 0.408 307 M N -0.191 119.381 119.600 -0.047 0.000 2.080 307 M HA -0.270 4.210 4.480 0.000 0.000 0.260 307 M C 2.287 178.537 176.300 -0.084 0.000 1.068 307 M CA 1.775 57.042 55.300 -0.054 0.000 1.109 307 M CB -0.634 31.943 32.600 -0.038 0.000 1.342 307 M HN 0.211 nan 8.290 nan 0.000 0.405 308 E N 0.427 120.560 120.200 -0.111 0.000 2.219 308 E HA -0.259 4.091 4.350 0.000 0.000 0.198 308 E C 0.933 177.449 176.600 -0.140 0.000 0.998 308 E CA 1.234 57.562 56.400 -0.120 0.000 0.818 308 E CB 0.150 29.767 29.700 -0.139 0.000 0.741 308 E HN 0.402 nan 8.360 nan 0.000 0.477 309 Q N 0.006 119.695 119.800 -0.186 0.000 2.225 309 Q HA 0.088 4.428 4.340 0.000 0.000 0.259 309 Q C 0.917 176.864 176.000 -0.089 0.000 0.872 309 Q CA -0.109 55.606 55.803 -0.146 0.000 1.042 309 Q CB 0.544 29.165 28.738 -0.195 0.000 1.142 309 Q HN 0.290 nan 8.270 nan 0.000 0.463 310 Q N -0.415 119.340 119.800 -0.074 0.000 2.142 310 Q HA -0.308 4.032 4.340 0.000 0.000 0.213 310 Q C 1.188 177.160 176.000 -0.046 0.000 1.004 310 Q CA 2.298 58.068 55.803 -0.055 0.000 0.883 310 Q CB -0.007 28.702 28.738 -0.048 0.000 0.939 310 Q HN 0.372 nan 8.270 nan 0.000 0.413 311 S N -0.391 115.284 115.700 -0.043 0.000 2.382 311 S HA -0.148 4.322 4.470 0.000 0.000 0.228 311 S C 1.742 176.325 174.600 -0.028 0.000 1.027 311 S CA 1.344 59.524 58.200 -0.034 0.000 0.991 311 S CB -0.218 62.964 63.200 -0.031 0.000 0.823 311 S HN 0.373 nan 8.310 nan 0.000 0.469 312 R N 0.603 121.084 120.500 -0.031 0.000 2.052 312 R HA 0.124 4.464 4.340 0.000 0.000 0.226 312 R C -0.000 176.296 176.300 -0.006 0.000 1.145 312 R CA 0.681 56.769 56.100 -0.020 0.000 0.952 312 R CB -0.162 30.126 30.300 -0.020 0.000 0.847 312 R HN 0.259 nan 8.270 nan 0.000 0.431 313 L N 2.727 123.944 121.223 -0.011 0.000 2.342 313 L HA 0.156 4.496 4.340 0.000 0.000 0.285 313 L C 0.384 177.245 176.870 -0.015 0.000 1.095 313 L CA 0.133 54.973 54.840 -0.001 0.000 0.843 313 L CB 1.366 43.424 42.059 -0.003 0.000 1.201 313 L HN 0.340 nan 8.230 nan 0.000 0.445 314 Q N 1.444 121.240 119.800 -0.007 0.000 2.175 314 Q HA 0.206 4.546 4.340 0.000 0.000 0.225 314 Q C -0.222 175.749 176.000 -0.048 0.000 0.837 314 Q CA -0.194 55.592 55.803 -0.028 0.000 1.032 314 Q CB 1.066 29.794 28.738 -0.016 0.000 1.137 314 Q HN 0.618 nan 8.270 nan 0.000 0.483 315 S N 0.938 116.607 115.700 -0.051 0.000 2.554 315 S HA 0.376 4.846 4.470 0.000 0.000 0.278 315 S C 0.139 174.668 174.600 -0.118 0.000 1.242 315 S CA -0.582 57.576 58.200 -0.070 0.000 1.051 315 S CB 1.329 64.495 63.200 -0.057 0.000 0.986 315 S HN 0.232 nan 8.310 nan 0.000 0.502 316 R N 0.596 120.982 120.500 -0.191 0.000 2.594 316 R HA 0.246 4.586 4.340 0.000 0.000 0.272 316 R C -0.357 175.758 176.300 -0.310 0.000 1.074 316 R CA -0.071 55.745 56.100 -0.474 0.000 1.105 316 R CB -0.132 29.705 30.300 -0.772 0.000 1.008 316 R HN 0.731 nan 8.270 nan 0.000 0.472 317 F N 0.431 120.392 119.950 0.018 0.000 3.027 317 F HA -0.309 4.218 4.527 0.000 0.000 0.276 317 F C 1.215 177.034 175.800 0.031 0.000 0.967 317 F CA -0.159 57.862 58.000 0.035 0.000 0.929 317 F CB -1.491 37.523 39.000 0.023 0.000 0.873 317 F HN 0.614 nan 8.300 nan 0.000 0.787 318 L N -0.193 121.101 121.223 0.118 0.000 1.970 318 L HA -0.283 4.057 4.340 0.000 0.000 0.212 318 L C 2.606 179.532 176.870 0.094 0.000 1.071 318 L CA 2.450 57.334 54.840 0.073 0.000 0.751 318 L CB -0.427 41.658 42.059 0.044 0.000 0.889 318 L HN 0.524 nan 8.230 nan 0.000 0.432 319 Y N 0.519 120.847 120.300 0.048 0.000 2.040 319 Y HA -0.392 4.158 4.550 0.000 0.000 0.275 319 Y C 2.430 178.358 175.900 0.047 0.000 1.171 319 Y CA 2.209 60.336 58.100 0.045 0.000 1.123 319 Y CB -0.636 37.855 38.460 0.052 0.000 0.963 319 Y HN 0.287 nan 8.280 nan 0.000 0.493 320 A N 0.219 123.114 122.820 0.126 0.000 1.883 320 A HA -0.244 4.076 4.320 0.000 0.000 0.217 320 A C 2.216 179.755 177.584 -0.074 0.000 1.186 320 A CA 2.171 54.216 52.037 0.013 0.000 0.624 320 A CB -0.708 18.362 19.000 0.118 0.000 0.822 320 A HN 0.578 nan 8.150 nan 0.000 0.444 321 K N -0.522 119.872 120.400 -0.010 0.000 2.103 321 K HA -0.078 4.242 4.320 0.000 0.000 0.207 321 K C 1.865 178.405 176.600 -0.101 0.000 1.048 321 K CA 1.388 57.651 56.287 -0.039 0.000 0.930 321 K CB -0.360 32.139 32.500 -0.003 0.000 0.716 321 K HN 0.495 nan 8.250 nan 0.000 0.444 322 L N 0.150 121.286 121.223 -0.145 0.000 1.988 322 L HA -0.170 4.171 4.340 0.000 0.000 0.207 322 L C 2.401 179.164 176.870 -0.178 0.000 1.071 322 L CA 0.818 55.558 54.840 -0.167 0.000 0.744 322 L CB -0.377 41.569 42.059 -0.188 0.000 0.893 322 L HN 0.206 nan 8.230 nan 0.000 0.433 323 M N -0.138 119.278 119.600 -0.307 0.000 2.267 323 M HA -0.125 4.355 4.480 0.000 0.000 0.263 323 M C 2.275 178.501 176.300 -0.124 0.000 1.063 323 M CA 1.682 56.832 55.300 -0.249 0.000 1.090 323 M CB -1.940 30.439 32.600 -0.370 0.000 1.392 323 M HN 0.327 nan 8.290 nan 0.000 0.422 324 G N 0.049 108.784 108.800 -0.109 0.000 2.404 324 G HA2 -0.120 3.840 3.960 0.000 0.000 0.215 324 G HA3 -0.120 3.840 3.960 0.000 0.000 0.215 324 G C 1.690 176.570 174.900 -0.033 0.000 1.174 324 G CA 0.304 45.367 45.100 -0.062 0.000 0.780 324 G HN 0.430 nan 8.290 nan 0.000 0.537 325 L N -0.330 120.879 121.223 -0.024 0.000 2.201 325 L HA 0.041 4.381 4.340 0.000 0.000 0.212 325 L C 2.607 179.551 176.870 0.123 0.000 1.105 325 L CA 0.126 55.008 54.840 0.071 0.000 0.775 325 L CB -0.242 41.842 42.059 0.042 0.000 0.913 325 L HN 0.161 nan 8.230 nan 0.000 0.440 326 L N -0.320 120.926 121.223 0.039 0.000 2.201 326 L HA -0.094 4.246 4.340 0.000 0.000 0.212 326 L C 2.510 179.362 176.870 -0.029 0.000 1.105 326 L CA 1.611 56.455 54.840 0.005 0.000 0.775 326 L CB -0.508 41.540 42.059 -0.018 0.000 0.913 326 L HN 0.155 nan 8.230 nan 0.000 0.440 327 A N -0.963 121.843 122.820 -0.023 0.000 1.874 327 A HA -0.148 4.172 4.320 0.000 0.000 0.214 327 A C 1.919 179.485 177.584 -0.031 0.000 1.189 327 A CA 1.498 53.520 52.037 -0.026 0.000 0.615 327 A CB -0.652 18.335 19.000 -0.020 0.000 0.830 327 A HN 0.417 nan 8.150 nan 0.000 0.443 328 D N -0.230 120.159 120.400 -0.017 0.000 2.104 328 D HA -0.153 4.487 4.640 0.000 0.000 0.194 328 D C 1.763 178.007 176.300 -0.092 0.000 0.994 328 D CA 1.162 55.151 54.000 -0.017 0.000 0.830 328 D CB -0.352 40.468 40.800 0.034 0.000 0.959 328 D HN 0.281 nan 8.370 nan 0.000 0.452 329 L N 0.828 121.936 121.223 -0.191 0.000 1.989 329 L HA -0.155 4.185 4.340 0.000 0.000 0.211 329 L C 2.128 178.867 176.870 -0.219 0.000 1.071 329 L CA 1.772 56.376 54.840 -0.394 0.000 0.749 329 L CB -0.329 41.390 42.059 -0.566 0.000 0.890 329 L HN -0.090 nan 8.230 nan 0.000 0.431 330 R N -1.319 119.102 120.500 -0.132 0.000 2.091 330 R HA -0.145 4.195 4.340 0.000 0.000 0.238 330 R C 2.308 178.576 176.300 -0.054 0.000 1.136 330 R CA 1.562 57.615 56.100 -0.079 0.000 0.959 330 R CB -0.536 29.734 30.300 -0.050 0.000 0.856 330 R HN 0.365 nan 8.270 nan 0.000 0.437 331 S N 0.868 116.543 115.700 -0.042 0.000 2.359 331 S HA -0.119 4.351 4.470 0.000 0.000 0.224 331 S C 1.963 176.569 174.600 0.010 0.000 1.035 331 S CA 1.222 59.413 58.200 -0.016 0.000 1.018 331 S CB -0.205 62.994 63.200 -0.002 0.000 0.876 331 S HN 0.220 nan 8.310 nan 0.000 0.448 332 I N 1.868 122.450 120.570 0.020 0.000 2.208 332 I HA -0.244 3.926 4.170 0.000 0.000 0.245 332 I C 2.406 178.619 176.117 0.160 0.000 1.097 332 I CA 1.426 62.806 61.300 0.132 0.000 1.363 332 I CB -0.505 37.499 38.000 0.006 0.000 1.051 332 I HN 0.306 nan 8.210 nan 0.000 0.413 333 N N 1.212 119.930 118.700 0.031 0.000 2.142 333 N HA -0.179 4.561 4.740 0.000 0.000 0.186 333 N C 1.557 177.047 175.510 -0.035 0.000 1.023 333 N CA 1.584 54.639 53.050 0.008 0.000 0.852 333 N CB -0.129 38.341 38.487 -0.029 0.000 0.998 333 N HN 0.175 nan 8.380 nan 0.000 0.424 334 N N -0.143 118.535 118.700 -0.036 0.000 2.104 334 N HA -0.059 4.681 4.740 0.000 0.000 0.190 334 N C 1.482 176.935 175.510 -0.095 0.000 1.024 334 N CA 1.488 54.506 53.050 -0.053 0.000 0.853 334 N CB -0.389 38.074 38.487 -0.040 0.000 1.008 334 N HN 0.410 nan 8.380 nan 0.000 0.424 335 A N -0.283 122.463 122.820 -0.123 0.000 1.855 335 A HA -0.068 4.252 4.320 0.000 0.000 0.215 335 A C 0.627 177.895 177.584 -0.526 0.000 1.191 335 A CA 1.122 52.973 52.037 -0.311 0.000 0.613 335 A CB -0.636 18.118 19.000 -0.409 0.000 0.829 335 A HN 0.407 nan 8.150 nan 0.000 0.442 336 Y N -0.165 119.926 120.300 -0.348 0.000 2.833 336 Y HA 0.359 4.909 4.550 0.000 0.000 0.339 336 Y C 1.944 177.261 175.900 -0.972 0.000 1.032 336 Y CA 0.028 57.585 58.100 -0.904 0.000 1.450 336 Y CB -0.071 37.899 38.460 -0.816 0.000 1.296 336 Y HN 0.237 nan 8.280 nan 0.000 0.535 337 S N 0.195 115.606 115.700 -0.482 0.000 2.399 337 S HA -0.230 4.240 4.470 0.000 0.000 0.231 337 S C 1.946 176.393 174.600 -0.256 0.000 1.022 337 S CA 1.810 59.846 58.200 -0.274 0.000 0.983 337 S CB -0.298 62.833 63.200 -0.115 0.000 0.803 337 S HN 0.732 nan 8.310 nan 0.000 0.480 338 Y N 0.668 120.910 120.300 -0.096 0.000 2.333 338 Y HA 0.142 4.692 4.550 0.000 0.000 0.290 338 Y C 2.054 177.886 175.900 -0.113 0.000 1.144 338 Y CA 1.139 59.185 58.100 -0.089 0.000 1.228 338 Y CB -1.082 37.331 38.460 -0.078 0.000 0.985 338 Y HN 0.167 nan 8.280 nan 0.000 0.542 339 E N 1.052 121.054 120.200 -0.329 0.000 2.077 339 E HA -0.110 4.240 4.350 0.000 0.000 0.193 339 E C 1.919 178.465 176.600 -0.089 0.000 0.989 339 E CA 1.554 57.808 56.400 -0.244 0.000 0.800 339 E CB -0.352 28.923 29.700 -0.709 0.000 0.746 339 E HN 0.607 nan 8.360 nan 0.000 0.452 340 L N -0.184 120.971 121.223 -0.114 0.000 2.127 340 L HA -0.054 4.286 4.340 0.000 0.000 0.203 340 L C 2.659 179.532 176.870 0.005 0.000 1.080 340 L CA 0.992 55.835 54.840 0.006 0.000 0.768 340 L CB -0.398 41.659 42.059 -0.003 0.000 0.924 340 L HN 0.195 nan 8.230 nan 0.000 0.444 341 Q N 0.669 120.462 119.800 -0.012 0.000 2.181 341 Q HA -0.265 4.076 4.340 0.000 0.000 0.205 341 Q C 2.327 178.331 176.000 0.007 0.000 0.980 341 Q CA 1.628 57.433 55.803 0.004 0.000 0.862 341 Q CB 0.047 28.794 28.738 0.015 0.000 0.905 341 Q HN 0.327 nan 8.270 nan 0.000 0.429 342 R N -0.214 120.289 120.500 0.005 0.000 2.090 342 R HA -0.114 4.226 4.340 0.000 0.000 0.228 342 R C 2.249 178.538 176.300 -0.019 0.000 1.110 342 R CA 0.910 57.003 56.100 -0.011 0.000 0.973 342 R CB -0.192 30.093 30.300 -0.026 0.000 0.869 342 R HN 0.348 nan 8.270 nan 0.000 0.440 343 L N 1.749 122.968 121.223 -0.007 0.000 2.131 343 L HA -0.082 4.259 4.340 0.000 0.000 0.210 343 L C 0.447 177.331 176.870 0.024 0.000 1.092 343 L CA 1.821 56.675 54.840 0.024 0.000 0.759 343 L CB -0.199 41.932 42.059 0.121 0.000 0.903 343 L HN 0.140 nan 8.230 nan 0.000 0.435 344 E N 0.993 121.202 120.200 0.015 0.000 2.545 344 E HA 0.121 4.472 4.350 0.000 0.000 0.271 344 E C -0.317 176.285 176.600 0.004 0.000 1.508 344 E CA 0.043 56.448 56.400 0.007 0.000 1.774 344 E CB -0.224 29.478 29.700 0.004 0.000 1.460 344 E HN 0.646 nan 8.360 nan 0.000 0.449 345 E N 0.000 120.202 120.200 0.003 0.000 2.725 345 E HA 0.000 4.350 4.350 0.000 0.000 0.291 345 E CA 0.000 56.401 56.400 0.001 0.000 0.976 345 E CB 0.000 29.699 29.700 -0.001 0.000 0.812 345 E HN 0.000 nan 8.360 nan 0.000 0.440