REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1xls_1_E DATA FIRST_RESID 117 DATA SEQUENCE NQQQKELVQI LLGAHTRHVG PLFDQFVQFR PPAYLFMHHR PFQPRGPVLP DATA SEQUENCE LLTHFADINT FMVQQIIKFT KDLPLFRSLT MEDQISLLKG AAVEILHISL DATA SEQUENCE NTTFCLQTEN FFCGPLCYKM EDAVHAGFQY EFLESILHFH KNLKGLHLQE DATA SEQUENCE PEYVLMAATA LFSPDRPGVT QREEIDQLQE EMALILNNHI MEQQSRLQSR DATA SEQUENCE FLYAKLMGLL ADLRSINNAY SYELQRLEEL SAMTPLLGEI CS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 117 N HA 0.000 nan 4.740 nan 0.000 0.220 117 N C 0.000 175.519 175.510 0.014 0.000 1.280 117 N CA 0.000 53.056 53.050 0.011 0.000 0.885 117 N CB 0.000 38.490 38.487 0.005 0.000 1.341 118 Q N -0.545 119.262 119.800 0.012 0.000 2.581 118 Q HA 0.201 4.543 4.340 0.003 0.000 0.222 118 Q C 1.604 177.612 176.000 0.014 0.000 0.904 118 Q CA 0.187 55.998 55.803 0.013 0.000 0.923 118 Q CB 0.137 28.881 28.738 0.010 0.000 1.117 118 Q HN 0.561 nan 8.270 nan 0.000 0.618 119 Q N 0.267 120.073 119.800 0.010 0.000 2.234 119 Q HA -0.204 4.138 4.340 0.003 0.000 0.206 119 Q C 1.928 177.934 176.000 0.011 0.000 0.980 119 Q CA 1.579 57.386 55.803 0.008 0.000 0.869 119 Q CB 0.216 28.955 28.738 0.002 0.000 0.912 119 Q HN 0.464 nan 8.270 nan 0.000 0.436 120 Q N -0.011 119.797 119.800 0.015 0.000 1.994 120 Q HA -0.147 4.195 4.340 0.003 0.000 0.198 120 Q C 1.908 177.926 176.000 0.029 0.000 0.976 120 Q CA 1.321 57.137 55.803 0.021 0.000 0.828 120 Q CB -0.008 28.746 28.738 0.027 0.000 0.894 120 Q HN 0.254 nan 8.270 nan 0.000 0.432 121 K N 0.800 121.220 120.400 0.035 0.000 2.228 121 K HA -0.225 4.097 4.320 0.003 0.000 0.205 121 K C 1.848 178.468 176.600 0.033 0.000 1.045 121 K CA 1.309 57.620 56.287 0.041 0.000 0.931 121 K CB -0.043 32.481 32.500 0.040 0.000 0.727 121 K HN 0.270 nan 8.250 nan 0.000 0.458 122 E N 0.779 120.995 120.200 0.026 0.000 2.051 122 E HA -0.074 4.278 4.350 0.003 0.000 0.189 122 E C 2.006 178.621 176.600 0.025 0.000 0.979 122 E CA 0.388 56.802 56.400 0.023 0.000 0.803 122 E CB 0.058 29.769 29.700 0.018 0.000 0.761 122 E HN 0.211 nan 8.360 nan 0.000 0.451 123 L N 0.727 121.963 121.223 0.023 0.000 1.994 123 L HA -0.197 4.145 4.340 0.003 0.000 0.208 123 L C 2.329 179.221 176.870 0.037 0.000 1.071 123 L CA 1.114 55.969 54.840 0.026 0.000 0.745 123 L CB -0.196 41.873 42.059 0.017 0.000 0.892 123 L HN 0.073 nan 8.230 nan 0.000 0.431 124 V N 0.226 120.159 119.914 0.032 0.000 2.324 124 V HA -0.378 3.744 4.120 0.003 0.000 0.250 124 V C 2.522 178.637 176.094 0.035 0.000 1.060 124 V CA 2.276 64.592 62.300 0.026 0.000 1.042 124 V CB -0.818 31.005 31.823 0.000 0.000 0.650 124 V HN 0.664 nan 8.190 nan 0.000 0.450 125 Q N -0.302 119.519 119.800 0.035 0.000 2.061 125 Q HA -0.254 4.088 4.340 0.003 0.000 0.204 125 Q C 2.243 178.271 176.000 0.047 0.000 0.984 125 Q CA 2.278 58.105 55.803 0.039 0.000 0.846 125 Q CB -0.244 28.514 28.738 0.034 0.000 0.902 125 Q HN 0.489 nan 8.270 nan 0.000 0.421 126 I N 1.207 121.804 120.570 0.044 0.000 2.099 126 I HA -0.316 3.856 4.170 0.003 0.000 0.239 126 I C 2.417 178.572 176.117 0.064 0.000 1.066 126 I CA 1.264 62.591 61.300 0.044 0.000 1.324 126 I CB -0.761 37.260 38.000 0.035 0.000 1.037 126 I HN 0.270 nan 8.210 nan 0.000 0.401 127 L N -0.793 120.479 121.223 0.081 0.000 1.944 127 L HA -0.294 4.048 4.340 0.003 0.000 0.218 127 L C 2.566 179.565 176.870 0.215 0.000 1.075 127 L CA 1.547 56.473 54.840 0.144 0.000 0.767 127 L CB -0.860 41.293 42.059 0.156 0.000 0.890 127 L HN 0.221 nan 8.230 nan 0.000 0.434 128 L N -0.424 120.885 121.223 0.143 0.000 2.085 128 L HA -0.305 4.037 4.340 0.003 0.000 0.218 128 L C 2.465 179.434 176.870 0.165 0.000 1.080 128 L CA 1.746 56.663 54.840 0.128 0.000 0.776 128 L CB -0.973 41.123 42.059 0.063 0.000 0.891 128 L HN 0.480 nan 8.230 nan 0.000 0.437 129 G N -1.614 107.259 108.800 0.122 0.000 2.414 129 G HA2 -0.204 3.758 3.960 0.003 0.000 0.215 129 G HA3 -0.204 3.758 3.960 0.003 0.000 0.215 129 G C 1.696 176.655 174.900 0.098 0.000 1.188 129 G CA 0.697 45.850 45.100 0.088 0.000 0.783 129 G HN 0.520 nan 8.290 nan 0.000 0.537 130 A N 0.149 123.049 122.820 0.133 0.000 1.917 130 A HA -0.197 4.125 4.320 0.003 0.000 0.219 130 A C 2.166 179.981 177.584 0.386 0.000 1.182 130 A CA 2.088 54.221 52.037 0.159 0.000 0.633 130 A CB -0.890 18.140 19.000 0.051 0.000 0.819 130 A HN 0.526 nan 8.150 nan 0.000 0.448 131 H N 0.620 119.952 119.070 0.436 0.000 2.270 131 H HA -0.130 4.429 4.556 0.004 0.000 0.299 131 H C 2.384 177.748 175.328 0.061 0.000 1.077 131 H CA 2.695 58.888 56.048 0.243 0.000 1.294 131 H CB -0.541 29.307 29.762 0.144 0.000 1.371 131 H HN 0.557 nan 8.280 nan 0.000 0.491 132 T N -0.869 113.839 114.554 0.256 0.000 2.897 132 T HA -0.151 4.200 4.350 0.003 0.000 0.271 132 T C 2.126 176.834 174.700 0.012 0.000 1.084 132 T CA 1.494 63.680 62.100 0.143 0.000 1.123 132 T CB -0.222 68.720 68.868 0.125 0.000 0.865 132 T HN 0.312 nan 8.240 nan 0.000 0.496 133 R N 0.029 120.497 120.500 -0.054 0.000 2.112 133 R HA 0.054 4.396 4.340 0.003 0.000 0.216 133 R C 1.867 178.037 176.300 -0.217 0.000 1.080 133 R CA 0.980 56.970 56.100 -0.184 0.000 0.996 133 R CB -0.042 30.056 30.300 -0.337 0.000 0.902 133 R HN 0.634 nan 8.270 nan 0.000 0.449 134 H N -1.353 117.705 119.070 -0.019 0.000 2.681 134 H HA 0.047 4.604 4.556 0.003 0.000 0.268 134 H C 1.674 176.860 175.328 -0.236 0.000 0.967 134 H CA 0.611 56.612 56.048 -0.077 0.000 1.233 134 H CB 1.147 30.914 29.762 0.009 0.000 1.445 134 H HN 0.150 nan 8.280 nan 0.000 0.494 135 V N -2.726 117.020 119.914 -0.281 0.000 3.090 135 V HA 0.369 4.491 4.120 0.003 0.000 0.237 135 V C 2.231 178.074 176.094 -0.418 0.000 1.209 135 V CA 0.960 62.962 62.300 -0.496 0.000 1.209 135 V CB -0.278 31.089 31.823 -0.760 0.000 0.971 135 V HN 0.317 nan 8.190 nan 0.000 0.477 136 G N 2.390 110.989 108.800 -0.334 0.000 2.597 136 G HA2 -0.226 3.736 3.960 0.003 0.000 0.222 136 G HA3 -0.226 3.736 3.960 0.003 0.000 0.222 136 G C 0.140 175.074 174.900 0.057 0.000 1.135 136 G CA 1.772 46.873 45.100 0.001 0.000 0.759 136 G HN 0.672 nan 8.290 nan 0.000 0.595 137 P HA 0.183 nan 4.420 nan 0.000 0.266 137 P C 1.564 178.815 177.300 -0.082 0.000 1.381 137 P CA -0.006 63.095 63.100 0.001 0.000 0.940 137 P CB 0.159 31.875 31.700 0.028 0.000 1.435 138 L N -4.133 116.889 121.223 -0.335 0.000 2.201 138 L HA 0.044 4.386 4.340 0.003 0.000 0.212 138 L C 2.027 178.604 176.870 -0.488 0.000 1.105 138 L CA 1.514 56.138 54.840 -0.361 0.000 0.775 138 L CB -2.396 39.255 42.059 -0.681 0.000 0.913 138 L HN -0.240 nan 8.230 nan 0.000 0.440 139 F N 0.820 120.536 119.950 -0.391 0.000 2.186 139 F HA -0.082 4.447 4.527 0.004 0.000 0.299 139 F C 2.207 177.663 175.800 -0.573 0.000 1.090 139 F CA 1.124 58.586 58.000 -0.898 0.000 1.307 139 F CB -0.746 37.977 39.000 -0.462 0.000 1.019 139 F HN 0.092 nan 8.300 nan 0.000 0.489 140 D N -0.235 120.145 120.400 -0.035 0.000 2.218 140 D HA -0.123 4.519 4.640 0.003 0.000 0.204 140 D C 1.914 178.259 176.300 0.074 0.000 0.976 140 D CA 0.875 54.902 54.000 0.046 0.000 0.853 140 D CB -0.357 40.487 40.800 0.073 0.000 0.939 140 D HN 0.252 nan 8.370 nan 0.000 0.481 141 Q N -0.392 119.468 119.800 0.101 0.000 2.415 141 Q HA 0.013 4.355 4.340 0.003 0.000 0.206 141 Q C 1.282 177.488 176.000 0.344 0.000 0.946 141 Q CA -0.013 55.894 55.803 0.172 0.000 0.951 141 Q CB -0.148 28.729 28.738 0.231 0.000 1.026 141 Q HN 0.324 nan 8.270 nan 0.000 0.510 142 F N 0.399 120.499 119.950 0.251 0.000 2.365 142 F HA -0.123 4.406 4.527 0.003 0.000 0.300 142 F C 2.234 178.204 175.800 0.283 0.000 1.090 142 F CA 0.519 58.725 58.000 0.344 0.000 1.408 142 F CB -1.187 38.034 39.000 0.369 0.000 1.060 142 F HN 0.003 nan 8.300 nan 0.000 0.534 143 V N -1.798 118.299 119.914 0.305 0.000 3.026 143 V HA -0.200 3.922 4.120 0.003 0.000 0.265 143 V C 1.683 177.778 176.094 0.002 0.000 1.121 143 V CA 1.297 63.696 62.300 0.166 0.000 1.142 143 V CB -1.101 30.827 31.823 0.175 0.000 0.730 143 V HN 0.333 nan 8.190 nan 0.000 0.503 144 Q N -0.282 119.376 119.800 -0.236 0.000 2.435 144 Q HA 0.148 4.490 4.340 0.003 0.000 0.207 144 Q C 0.428 175.889 176.000 -0.899 0.000 0.956 144 Q CA 0.949 56.340 55.803 -0.687 0.000 0.917 144 Q CB 0.025 28.047 28.738 -1.193 0.000 0.997 144 Q HN 0.812 nan 8.270 nan 0.000 0.497 145 F N 0.381 120.342 119.950 0.017 0.000 2.942 145 F HA 0.320 4.849 4.527 0.003 0.000 0.324 145 F C -0.333 175.574 175.800 0.177 0.000 1.265 145 F CA -0.839 57.179 58.000 0.030 0.000 1.255 145 F CB 0.318 39.245 39.000 -0.121 0.000 1.048 145 F HN -0.190 nan 8.300 nan 0.000 0.512 146 R N -0.447 120.139 120.500 0.144 0.000 3.188 146 R HA -0.173 4.169 4.340 0.003 0.000 0.247 146 R C -2.900 173.381 176.300 -0.031 0.000 0.918 146 R CA 0.063 56.212 56.100 0.082 0.000 0.629 146 R CB -2.235 28.116 30.300 0.085 0.000 1.087 146 R HN 0.214 nan 8.270 nan 0.000 0.462 147 P HA 0.176 nan 4.420 nan 0.000 0.276 147 P C -2.170 174.864 177.300 -0.443 0.000 1.235 147 P CA -1.502 61.097 63.100 -0.835 0.000 0.772 147 P CB 0.890 32.124 31.700 -0.777 0.000 0.871 148 P HA -0.032 nan 4.420 nan 0.000 0.265 148 P C 1.132 178.266 177.300 -0.278 0.000 1.193 148 P CA 0.305 63.213 63.100 -0.320 0.000 0.765 148 P CB 0.272 31.688 31.700 -0.474 0.000 0.823 149 A N 4.468 127.325 122.820 0.061 0.000 1.909 149 A HA -0.301 4.021 4.320 0.003 0.000 0.221 149 A C 1.842 179.572 177.584 0.242 0.000 1.223 149 A CA 2.587 54.758 52.037 0.223 0.000 0.658 149 A CB -2.117 17.001 19.000 0.197 0.000 0.831 149 A HN 0.742 nan 8.150 nan 0.000 0.462 150 Y N -1.306 119.042 120.300 0.080 0.000 2.139 150 Y HA -0.190 4.361 4.550 0.003 0.000 0.282 150 Y C 1.655 177.532 175.900 -0.038 0.000 1.179 150 Y CA 0.782 58.909 58.100 0.045 0.000 1.161 150 Y CB -1.443 37.039 38.460 0.037 0.000 0.970 150 Y HN 0.127 nan 8.280 nan 0.000 0.511 151 L N -0.269 120.698 121.223 -0.426 0.000 2.456 151 L HA -0.210 4.131 4.340 0.003 0.000 0.225 151 L C 1.738 178.316 176.870 -0.488 0.000 1.142 151 L CA 1.153 55.660 54.840 -0.555 0.000 0.796 151 L CB -1.732 39.789 42.059 -0.896 0.000 0.920 151 L HN 0.311 nan 8.230 nan 0.000 0.446 152 F N -2.263 117.559 119.950 -0.213 0.000 2.743 152 F HA 0.089 4.618 4.527 0.003 0.000 0.297 152 F C 1.535 177.175 175.800 -0.266 0.000 1.131 152 F CA -0.063 57.824 58.000 -0.189 0.000 1.426 152 F CB -0.068 38.857 39.000 -0.125 0.000 1.116 152 F HN -0.033 nan 8.300 nan 0.000 0.583 153 M N -0.934 118.627 119.600 -0.065 0.000 2.369 153 M HA 0.228 4.710 4.480 0.003 0.000 0.291 153 M C 0.725 176.873 176.300 -0.254 0.000 1.178 153 M CA -0.308 54.902 55.300 -0.150 0.000 0.996 153 M CB 0.666 33.294 32.600 0.047 0.000 1.472 153 M HN -0.059 nan 8.290 nan 0.000 0.496 154 H N -1.349 117.780 119.070 0.098 0.000 2.986 154 H HA 0.334 4.892 4.556 0.004 0.000 0.267 154 H C -0.477 174.910 175.328 0.098 0.000 1.072 154 H CA 0.320 56.407 56.048 0.066 0.000 1.202 154 H CB 0.407 30.178 29.762 0.015 0.000 1.535 154 H HN 0.577 nan 8.280 nan 0.000 0.522 155 H N 0.553 119.721 119.070 0.163 0.000 2.934 155 H HA 0.293 4.850 4.556 0.003 0.000 0.340 155 H C 0.056 175.445 175.328 0.101 0.000 1.008 155 H CA -0.703 55.420 56.048 0.125 0.000 1.317 155 H CB 2.179 32.008 29.762 0.111 0.000 1.670 155 H HN -0.065 nan 8.280 nan 0.000 0.516 156 R N 1.868 122.489 120.500 0.201 0.000 1.006 156 R HA 0.200 4.542 4.340 0.003 0.000 0.064 156 R C -1.432 174.916 176.300 0.080 0.000 0.561 156 R CA -0.299 55.882 56.100 0.136 0.000 2.109 156 R CB -0.943 29.429 30.300 0.121 0.000 0.629 156 R HN 0.487 nan 8.270 nan 0.000 0.779 157 P HA 0.220 nan 4.420 nan 0.000 0.279 157 P C -1.083 176.240 177.300 0.038 0.000 1.276 157 P CA -0.206 62.912 63.100 0.030 0.000 0.801 157 P CB 0.598 32.292 31.700 -0.010 0.000 1.127 158 F N -0.335 119.505 119.950 -0.183 0.000 2.575 158 F HA 0.290 4.819 4.527 0.003 0.000 0.330 158 F C -0.104 175.560 175.800 -0.226 0.000 1.056 158 F CA -0.931 56.889 58.000 -0.299 0.000 0.964 158 F CB 1.649 40.347 39.000 -0.503 0.000 1.258 158 F HN 0.131 nan 8.300 nan 0.000 0.484 159 Q N 4.648 123.436 119.800 -1.687 0.000 2.293 159 Q HA 0.190 4.532 4.340 0.003 0.000 0.263 159 Q C -1.771 173.748 176.000 -0.801 0.000 1.002 159 Q CA -1.806 53.335 55.803 -1.104 0.000 0.910 159 Q CB 1.045 29.186 28.738 -0.996 0.000 1.185 159 Q HN 0.396 nan 8.270 nan 0.000 0.401 160 P HA -0.128 nan 4.420 nan 0.000 0.225 160 P C 0.779 178.061 177.300 -0.029 0.000 1.148 160 P CA 1.007 64.034 63.100 -0.121 0.000 0.779 160 P CB 0.562 32.211 31.700 -0.084 0.000 0.780 161 R N 0.262 120.707 120.500 -0.092 0.000 2.373 161 R HA 0.271 4.613 4.340 0.003 0.000 0.221 161 R C 1.044 177.354 176.300 0.017 0.000 0.893 161 R CA 0.069 56.162 56.100 -0.011 0.000 1.049 161 R CB -0.749 29.530 30.300 -0.035 0.000 1.119 161 R HN 0.004 nan 8.270 nan 0.000 0.535 162 G N 3.498 112.235 108.800 -0.106 0.000 2.109 162 G HA2 -0.002 3.960 3.960 0.003 0.000 0.249 162 G HA3 -0.002 3.960 3.960 0.003 0.000 0.249 162 G C -1.960 173.145 174.900 0.342 0.000 1.126 162 G CA -0.560 44.553 45.100 0.021 0.000 0.923 162 G HN 0.190 nan 8.290 nan 0.000 0.439 163 P HA -0.115 nan 4.420 nan 0.000 0.257 163 P C 0.919 178.355 177.300 0.226 0.000 1.162 163 P CA 0.029 63.244 63.100 0.193 0.000 0.762 163 P CB 1.213 33.001 31.700 0.146 0.000 0.753 164 V N 4.814 124.793 119.914 0.108 0.000 2.788 164 V HA -0.161 3.961 4.120 0.003 0.000 0.251 164 V C 2.187 178.288 176.094 0.012 0.000 1.068 164 V CA 0.969 63.252 62.300 -0.028 0.000 1.090 164 V CB -0.888 30.823 31.823 -0.188 0.000 0.710 164 V HN 0.351 nan 8.190 nan 0.000 0.467 165 L N 1.442 122.684 121.223 0.033 0.000 2.034 165 L HA -0.114 4.228 4.340 0.003 0.000 0.217 165 L C -0.135 176.769 176.870 0.058 0.000 1.077 165 L CA 2.976 57.836 54.840 0.034 0.000 0.769 165 L CB -1.656 40.425 42.059 0.036 0.000 0.890 165 L HN 0.295 nan 8.230 nan 0.000 0.435 166 P HA -0.171 nan 4.420 nan 0.000 0.215 166 P C 1.897 179.243 177.300 0.077 0.000 1.157 166 P CA 1.175 64.324 63.100 0.081 0.000 0.868 166 P CB -0.096 31.664 31.700 0.099 0.000 0.788 167 L N -0.906 120.367 121.223 0.083 0.000 2.017 167 L HA -0.136 4.205 4.340 0.003 0.000 0.208 167 L C 2.248 179.248 176.870 0.217 0.000 1.073 167 L CA 1.714 56.605 54.840 0.084 0.000 0.745 167 L CB -1.412 40.734 42.059 0.145 0.000 0.894 167 L HN -0.102 nan 8.230 nan 0.000 0.432 168 L N -1.106 120.243 121.223 0.210 0.000 1.989 168 L HA -0.285 4.057 4.340 0.003 0.000 0.211 168 L C 2.357 179.349 176.870 0.204 0.000 1.071 168 L CA 2.277 57.257 54.840 0.233 0.000 0.749 168 L CB -0.658 41.421 42.059 0.032 0.000 0.890 168 L HN 0.353 nan 8.230 nan 0.000 0.431 169 T N -1.983 112.641 114.554 0.117 0.000 2.737 169 T HA -0.300 4.052 4.350 0.003 0.000 0.269 169 T C 1.677 176.424 174.700 0.078 0.000 1.040 169 T CA 1.841 63.992 62.100 0.085 0.000 1.142 169 T CB -0.379 68.532 68.868 0.073 0.000 0.861 169 T HN 0.501 nan 8.240 nan 0.000 0.456 170 H N 0.071 119.122 119.070 -0.032 0.000 2.357 170 H HA 0.010 4.567 4.556 0.003 0.000 0.301 170 H C 1.812 177.026 175.328 -0.189 0.000 1.082 170 H CA 1.402 57.370 56.048 -0.132 0.000 1.342 170 H CB -0.487 29.127 29.762 -0.246 0.000 1.389 170 H HN 0.314 nan 8.280 nan 0.000 0.511 171 F N 0.394 120.319 119.950 -0.041 0.000 2.161 171 F HA -0.123 4.405 4.527 0.003 0.000 0.300 171 F C 2.725 178.414 175.800 -0.186 0.000 1.089 171 F CA 1.281 59.203 58.000 -0.130 0.000 1.282 171 F CB -0.901 38.160 39.000 0.103 0.000 1.010 171 F HN 0.349 nan 8.300 nan 0.000 0.485 172 A N -0.372 122.499 122.820 0.084 0.000 1.930 172 A HA -0.151 4.171 4.320 0.003 0.000 0.217 172 A C 1.901 179.406 177.584 -0.133 0.000 1.175 172 A CA 1.875 53.913 52.037 0.002 0.000 0.627 172 A CB -0.755 18.264 19.000 0.031 0.000 0.815 172 A HN 0.264 nan 8.150 nan 0.000 0.443 173 D N 0.358 120.635 120.400 -0.204 0.000 2.117 173 D HA -0.135 4.507 4.640 0.003 0.000 0.198 173 D C 1.937 177.849 176.300 -0.646 0.000 0.982 173 D CA 1.640 55.445 54.000 -0.325 0.000 0.828 173 D CB -0.397 40.290 40.800 -0.187 0.000 0.967 173 D HN 0.693 nan 8.370 nan 0.000 0.464 174 I N -1.249 118.859 120.570 -0.770 0.000 2.394 174 I HA -0.135 4.037 4.170 0.003 0.000 0.251 174 I C 1.586 177.364 176.117 -0.565 0.000 1.136 174 I CA 1.098 61.835 61.300 -0.939 0.000 1.425 174 I CB -0.380 36.775 38.000 -1.407 0.000 1.079 174 I HN -0.201 nan 8.210 nan 0.000 0.425 175 N N 1.238 119.707 118.700 -0.385 0.000 2.142 175 N HA -0.112 4.630 4.740 0.003 0.000 0.186 175 N C 1.836 177.232 175.510 -0.189 0.000 1.023 175 N CA 1.950 54.864 53.050 -0.228 0.000 0.852 175 N CB -0.374 38.050 38.487 -0.106 0.000 0.998 175 N HN 0.295 nan 8.380 nan 0.000 0.424 176 T N 0.372 114.820 114.554 -0.177 0.000 2.652 176 T HA -0.156 4.196 4.350 0.003 0.000 0.267 176 T C 1.549 176.168 174.700 -0.135 0.000 1.039 176 T CA 1.056 63.080 62.100 -0.127 0.000 1.153 176 T CB -0.510 68.296 68.868 -0.103 0.000 0.863 176 T HN 0.210 nan 8.240 nan 0.000 0.428 177 F N 1.505 121.227 119.950 -0.381 0.000 2.091 177 F HA -0.101 4.428 4.527 0.003 0.000 0.299 177 F C 2.226 177.890 175.800 -0.227 0.000 1.103 177 F CA 1.404 59.189 58.000 -0.357 0.000 1.228 177 F CB -0.509 38.056 39.000 -0.725 0.000 0.984 177 F HN 0.113 nan 8.300 nan 0.000 0.477 178 M N -0.951 118.408 119.600 -0.402 0.000 2.175 178 M HA -0.174 4.308 4.480 0.003 0.000 0.264 178 M C 2.062 178.150 176.300 -0.352 0.000 1.063 178 M CA 1.272 56.312 55.300 -0.433 0.000 1.119 178 M CB -0.450 31.993 32.600 -0.262 0.000 1.377 178 M HN 0.049 nan 8.290 nan 0.000 0.415 179 V N 1.148 120.911 119.914 -0.253 0.000 2.358 179 V HA -0.265 3.857 4.120 0.003 0.000 0.246 179 V C 2.465 178.446 176.094 -0.189 0.000 1.047 179 V CA 1.986 64.170 62.300 -0.192 0.000 1.035 179 V CB -0.920 30.824 31.823 -0.131 0.000 0.658 179 V HN 0.602 nan 8.190 nan 0.000 0.452 180 Q N -0.906 118.778 119.800 -0.192 0.000 2.224 180 Q HA -0.212 4.130 4.340 0.003 0.000 0.203 180 Q C 1.978 177.843 176.000 -0.225 0.000 0.970 180 Q CA 1.113 56.820 55.803 -0.160 0.000 0.865 180 Q CB -0.330 28.353 28.738 -0.091 0.000 0.922 180 Q HN 0.478 nan 8.270 nan 0.000 0.445 181 Q N 0.964 120.549 119.800 -0.359 0.000 2.123 181 Q HA 0.073 4.415 4.340 0.003 0.000 0.199 181 Q C 2.121 177.967 176.000 -0.257 0.000 0.966 181 Q CA 0.847 56.421 55.803 -0.381 0.000 0.845 181 Q CB -0.044 28.327 28.738 -0.612 0.000 0.907 181 Q HN 0.501 nan 8.270 nan 0.000 0.439 182 I N 0.249 120.673 120.570 -0.243 0.000 2.394 182 I HA -0.238 3.934 4.170 0.003 0.000 0.251 182 I C 2.018 178.118 176.117 -0.029 0.000 1.136 182 I CA 0.718 61.934 61.300 -0.140 0.000 1.425 182 I CB -0.134 37.760 38.000 -0.177 0.000 1.079 182 I HN 0.123 nan 8.210 nan 0.000 0.425 183 I N 0.666 121.174 120.570 -0.103 0.000 2.133 183 I HA -0.274 3.898 4.170 0.003 0.000 0.238 183 I C 2.389 178.438 176.117 -0.114 0.000 1.074 183 I CA 1.380 62.623 61.300 -0.094 0.000 1.342 183 I CB -0.402 37.552 38.000 -0.077 0.000 1.053 183 I HN 0.052 nan 8.210 nan 0.000 0.404 184 K N 0.343 120.624 120.400 -0.198 0.000 2.173 184 K HA -0.264 4.058 4.320 0.003 0.000 0.207 184 K C 2.010 178.405 176.600 -0.341 0.000 1.046 184 K CA 1.847 57.901 56.287 -0.388 0.000 0.929 184 K CB -0.412 31.690 32.500 -0.664 0.000 0.720 184 K HN 0.218 nan 8.250 nan 0.000 0.453 185 F N 1.912 121.701 119.950 -0.269 0.000 2.075 185 F HA -0.244 4.285 4.527 0.003 0.000 0.297 185 F C 2.439 178.205 175.800 -0.056 0.000 1.113 185 F CA 2.117 60.099 58.000 -0.029 0.000 1.218 185 F CB -1.024 37.914 39.000 -0.103 0.000 0.984 185 F HN 0.082 nan 8.300 nan 0.000 0.472 186 T N -1.383 112.937 114.554 -0.391 0.000 2.881 186 T HA -0.176 4.176 4.350 0.003 0.000 0.270 186 T C 1.815 176.388 174.700 -0.213 0.000 1.068 186 T CA 1.278 62.982 62.100 -0.661 0.000 1.131 186 T CB -0.581 67.642 68.868 -1.075 0.000 0.871 186 T HN 0.298 nan 8.240 nan 0.000 0.479 187 K N 1.174 121.541 120.400 -0.055 0.000 2.283 187 K HA -0.043 4.279 4.320 0.003 0.000 0.202 187 K C 0.992 177.622 176.600 0.050 0.000 1.048 187 K CA 1.175 57.502 56.287 0.067 0.000 0.948 187 K CB -0.294 32.221 32.500 0.024 0.000 0.742 187 K HN 0.388 nan 8.250 nan 0.000 0.458 188 D N 0.596 120.998 120.400 0.003 0.000 2.319 188 D HA 0.090 4.732 4.640 0.003 0.000 0.230 188 D C -0.323 175.961 176.300 -0.026 0.000 1.094 188 D CA 0.317 54.333 54.000 0.027 0.000 0.856 188 D CB 0.009 40.861 40.800 0.088 0.000 0.915 188 D HN 0.042 nan 8.370 nan 0.000 0.517 189 L N 0.484 121.693 121.223 -0.023 0.000 2.337 189 L HA 0.295 4.637 4.340 0.003 0.000 0.269 189 L C -1.577 175.373 176.870 0.134 0.000 1.018 189 L CA -1.755 53.102 54.840 0.029 0.000 0.876 189 L CB 2.053 44.103 42.059 -0.015 0.000 1.236 189 L HN -0.248 nan 8.230 nan 0.000 0.436 190 P HA -0.227 nan 4.420 nan 0.000 0.216 190 P C 1.742 179.098 177.300 0.092 0.000 1.157 190 P CA 1.492 64.635 63.100 0.072 0.000 0.880 190 P CB 0.290 32.015 31.700 0.042 0.000 0.791 191 L N -3.133 118.158 121.223 0.113 0.000 2.127 191 L HA -0.205 4.137 4.340 0.003 0.000 0.211 191 L C 2.358 179.380 176.870 0.253 0.000 1.089 191 L CA 1.372 56.277 54.840 0.108 0.000 0.757 191 L CB -0.721 41.355 42.059 0.029 0.000 0.899 191 L HN -0.005 nan 8.230 nan 0.000 0.434 192 F N 0.618 120.693 119.950 0.208 0.000 2.104 192 F HA -0.036 4.493 4.527 0.003 0.000 0.288 192 F C 2.634 178.485 175.800 0.085 0.000 1.107 192 F CA 1.085 59.210 58.000 0.209 0.000 1.208 192 F CB -0.267 38.771 39.000 0.064 0.000 1.033 192 F HN -0.217 nan 8.300 nan 0.000 0.478 193 R N -0.074 120.422 120.500 -0.006 0.000 2.355 193 R HA -0.112 4.230 4.340 0.003 0.000 0.219 193 R C 1.913 178.137 176.300 -0.127 0.000 1.107 193 R CA 0.906 56.926 56.100 -0.133 0.000 1.021 193 R CB -0.825 29.489 30.300 0.024 0.000 0.852 193 R HN 0.227 nan 8.270 nan 0.000 0.475 194 S N 0.259 115.910 115.700 -0.081 0.000 2.631 194 S HA 0.181 4.653 4.470 0.003 0.000 0.217 194 S C 0.551 175.101 174.600 -0.083 0.000 0.958 194 S CA -0.183 57.983 58.200 -0.057 0.000 0.920 194 S CB 0.091 63.282 63.200 -0.016 0.000 0.776 194 S HN 0.092 nan 8.310 nan 0.000 0.517 195 L N 0.809 121.936 121.223 -0.160 0.000 2.331 195 L HA 0.454 4.796 4.340 0.003 0.000 0.268 195 L C 0.624 177.405 176.870 -0.149 0.000 1.015 195 L CA -1.061 53.692 54.840 -0.146 0.000 0.807 195 L CB 0.884 42.832 42.059 -0.185 0.000 1.293 195 L HN -0.065 nan 8.230 nan 0.000 0.451 196 T N 0.753 115.245 114.554 -0.103 0.000 2.939 196 T HA -0.077 4.275 4.350 0.003 0.000 0.319 196 T C 1.127 175.761 174.700 -0.111 0.000 1.082 196 T CA 0.021 62.072 62.100 -0.083 0.000 1.133 196 T CB 0.567 69.403 68.868 -0.053 0.000 1.019 196 T HN 0.543 nan 8.240 nan 0.000 0.548 197 M N 1.869 121.417 119.600 -0.086 0.000 2.080 197 M HA -0.147 4.335 4.480 0.003 0.000 0.260 197 M C 2.057 178.316 176.300 -0.068 0.000 1.068 197 M CA 1.961 57.211 55.300 -0.084 0.000 1.109 197 M CB -0.514 32.054 32.600 -0.053 0.000 1.342 197 M HN 0.743 nan 8.290 nan 0.000 0.405 198 E N -0.714 119.457 120.200 -0.047 0.000 2.268 198 E HA -0.186 4.166 4.350 0.003 0.000 0.195 198 E C 1.328 177.910 176.600 -0.031 0.000 0.995 198 E CA 1.044 57.426 56.400 -0.030 0.000 0.836 198 E CB -0.183 29.505 29.700 -0.020 0.000 0.763 198 E HN 0.490 nan 8.360 nan 0.000 0.491 199 D N 1.327 121.697 120.400 -0.051 0.000 2.123 199 D HA -0.096 4.546 4.640 0.003 0.000 0.200 199 D C 1.948 178.215 176.300 -0.056 0.000 0.976 199 D CA 0.871 54.844 54.000 -0.044 0.000 0.831 199 D CB -0.058 40.709 40.800 -0.056 0.000 0.974 199 D HN 0.206 nan 8.370 nan 0.000 0.469 200 Q N -0.045 119.666 119.800 -0.150 0.000 2.181 200 Q HA -0.115 4.227 4.340 0.003 0.000 0.205 200 Q C 2.065 178.114 176.000 0.081 0.000 0.980 200 Q CA 0.643 56.341 55.803 -0.175 0.000 0.862 200 Q CB 0.162 28.669 28.738 -0.385 0.000 0.905 200 Q HN 0.335 nan 8.270 nan 0.000 0.429 201 I N 0.498 121.082 120.570 0.025 0.000 2.163 201 I HA -0.202 3.970 4.170 0.003 0.000 0.240 201 I C 2.163 178.305 176.117 0.041 0.000 1.081 201 I CA 1.251 62.574 61.300 0.038 0.000 1.353 201 I CB -1.233 36.774 38.000 0.011 0.000 1.054 201 I HN 0.088 nan 8.210 nan 0.000 0.407 202 S N 1.176 116.893 115.700 0.029 0.000 2.400 202 S HA -0.089 4.383 4.470 0.003 0.000 0.232 202 S C 2.098 176.721 174.600 0.037 0.000 1.025 202 S CA 1.106 59.322 58.200 0.026 0.000 0.993 202 S CB -0.319 62.893 63.200 0.021 0.000 0.808 202 S HN 0.379 nan 8.310 nan 0.000 0.478 203 L N 0.010 121.276 121.223 0.072 0.000 2.131 203 L HA 0.022 4.364 4.340 0.003 0.000 0.206 203 L C 2.202 179.090 176.870 0.029 0.000 1.087 203 L CA 0.459 55.342 54.840 0.072 0.000 0.767 203 L CB -0.388 41.770 42.059 0.164 0.000 0.917 203 L HN 0.257 nan 8.230 nan 0.000 0.441 204 L N 0.276 121.539 121.223 0.067 0.000 2.005 204 L HA -0.162 4.180 4.340 0.003 0.000 0.207 204 L C 2.488 179.343 176.870 -0.025 0.000 1.072 204 L CA 1.793 56.635 54.840 0.003 0.000 0.744 204 L CB -0.572 41.517 42.059 0.050 0.000 0.895 204 L HN 0.089 nan 8.230 nan 0.000 0.433 205 K N -1.090 119.306 120.400 -0.005 0.000 2.211 205 K HA -0.125 4.197 4.320 0.003 0.000 0.204 205 K C 1.880 178.462 176.600 -0.031 0.000 1.047 205 K CA 1.164 57.440 56.287 -0.017 0.000 0.935 205 K CB -0.505 31.994 32.500 -0.003 0.000 0.728 205 K HN 0.494 nan 8.250 nan 0.000 0.452 206 G N 0.128 108.913 108.800 -0.026 0.000 2.539 206 G HA2 -0.014 3.948 3.960 0.003 0.000 0.215 206 G HA3 -0.014 3.948 3.960 0.003 0.000 0.215 206 G C 1.161 176.024 174.900 -0.061 0.000 1.141 206 G CA 0.587 45.667 45.100 -0.034 0.000 0.806 206 G HN 0.319 nan 8.290 nan 0.000 0.533 207 A N -0.391 122.384 122.820 -0.075 0.000 2.551 207 A HA 0.749 5.071 4.320 0.003 0.000 0.252 207 A C 2.107 179.620 177.584 -0.118 0.000 1.199 207 A CA 1.166 53.145 52.037 -0.097 0.000 0.972 207 A CB 0.029 18.973 19.000 -0.092 0.000 1.153 207 A HN 0.457 nan 8.150 nan 0.000 0.559 208 A N 0.201 122.948 122.820 -0.121 0.000 1.859 208 A HA -0.091 4.231 4.320 0.003 0.000 0.217 208 A C 2.048 179.528 177.584 -0.173 0.000 1.198 208 A CA 2.228 54.183 52.037 -0.137 0.000 0.629 208 A CB -1.013 17.914 19.000 -0.122 0.000 0.830 208 A HN 0.534 nan 8.150 nan 0.000 0.446 209 V N -0.028 119.755 119.914 -0.219 0.000 2.332 209 V HA -0.301 3.821 4.120 0.003 0.000 0.248 209 V C 2.433 178.405 176.094 -0.203 0.000 1.055 209 V CA 2.433 64.543 62.300 -0.318 0.000 1.038 209 V CB -0.963 30.526 31.823 -0.557 0.000 0.651 209 V HN 0.654 nan 8.190 nan 0.000 0.450 210 E N -0.162 119.938 120.200 -0.166 0.000 2.085 210 E HA -0.201 4.150 4.350 0.003 0.000 0.194 210 E C 2.154 178.711 176.600 -0.071 0.000 0.994 210 E CA 1.549 57.873 56.400 -0.128 0.000 0.801 210 E CB -0.206 29.416 29.700 -0.129 0.000 0.743 210 E HN 0.565 nan 8.360 nan 0.000 0.453 211 I N 0.902 121.424 120.570 -0.080 0.000 2.394 211 I HA -0.240 3.932 4.170 0.003 0.000 0.251 211 I C 2.471 178.551 176.117 -0.061 0.000 1.136 211 I CA 0.534 61.801 61.300 -0.055 0.000 1.425 211 I CB -0.118 37.831 38.000 -0.085 0.000 1.079 211 I HN 0.172 nan 8.210 nan 0.000 0.425 212 L N 0.374 121.521 121.223 -0.127 0.000 1.989 212 L HA -0.290 4.052 4.340 0.003 0.000 0.211 212 L C 2.815 179.629 176.870 -0.092 0.000 1.071 212 L CA 1.786 56.525 54.840 -0.168 0.000 0.749 212 L CB -0.554 41.324 42.059 -0.301 0.000 0.890 212 L HN 0.306 nan 8.230 nan 0.000 0.431 213 H N -0.196 118.898 119.070 0.041 0.000 2.389 213 H HA -0.113 4.445 4.556 0.003 0.000 0.299 213 H C 2.385 177.889 175.328 0.293 0.000 1.081 213 H CA 2.000 58.157 56.048 0.182 0.000 1.345 213 H CB -0.138 29.602 29.762 -0.038 0.000 1.393 213 H HN 0.456 nan 8.280 nan 0.000 0.520 214 I N 0.988 121.747 120.570 0.315 0.000 2.286 214 I HA -0.245 3.927 4.170 0.003 0.000 0.248 214 I C 2.513 178.757 176.117 0.212 0.000 1.115 214 I CA 1.446 62.945 61.300 0.332 0.000 1.392 214 I CB -0.162 37.994 38.000 0.261 0.000 1.065 214 I HN 0.230 nan 8.210 nan 0.000 0.418 215 S N 0.831 116.635 115.700 0.175 0.000 2.406 215 S HA -0.082 4.390 4.470 0.003 0.000 0.224 215 S C 1.912 176.662 174.600 0.250 0.000 1.030 215 S CA 0.247 58.557 58.200 0.182 0.000 0.958 215 S CB -0.713 62.598 63.200 0.185 0.000 0.811 215 S HN 0.331 nan 8.310 nan 0.000 0.489 216 L N 3.221 124.651 121.223 0.346 0.000 2.131 216 L HA -0.008 4.334 4.340 0.003 0.000 0.210 216 L C 2.096 179.084 176.870 0.197 0.000 1.092 216 L CA 1.647 56.660 54.840 0.289 0.000 0.759 216 L CB -1.130 41.148 42.059 0.365 0.000 0.903 216 L HN 0.433 nan 8.230 nan 0.000 0.435 217 N N -0.819 118.109 118.700 0.380 0.000 2.258 217 N HA -0.247 4.495 4.740 0.003 0.000 0.187 217 N C 1.579 177.154 175.510 0.108 0.000 1.012 217 N CA 1.772 55.061 53.050 0.399 0.000 0.870 217 N CB 0.000 38.670 38.487 0.304 0.000 0.977 217 N HN 0.678 nan 8.380 nan 0.000 0.434 218 T N -2.416 112.034 114.554 -0.172 0.000 3.051 218 T HA -0.080 4.272 4.350 0.003 0.000 0.269 218 T C 1.767 176.369 174.700 -0.163 0.000 1.127 218 T CA 1.605 63.567 62.100 -0.231 0.000 1.107 218 T CB -0.478 68.185 68.868 -0.342 0.000 0.898 218 T HN 0.303 nan 8.240 nan 0.000 0.517 219 T N -2.014 112.431 114.554 -0.182 0.000 3.044 219 T HA 0.300 4.652 4.350 0.003 0.000 0.250 219 T C 0.221 174.958 174.700 0.061 0.000 1.081 219 T CA -0.754 61.298 62.100 -0.080 0.000 1.040 219 T CB -0.579 68.195 68.868 -0.156 0.000 0.962 219 T HN 0.317 nan 8.240 nan 0.000 0.506 220 F N 2.611 122.445 119.950 -0.193 0.000 2.495 220 F HA 0.497 5.025 4.527 0.002 0.000 0.365 220 F C 0.106 175.805 175.800 -0.169 0.000 1.090 220 F CA -1.968 55.764 58.000 -0.446 0.000 1.235 220 F CB 0.486 39.150 39.000 -0.559 0.000 1.119 220 F HN 0.247 nan 8.300 nan 0.000 0.562 221 C N 8.393 127.186 119.300 -0.844 0.000 2.345 221 C HA 0.416 4.878 4.460 0.003 0.000 0.323 221 C C 1.225 175.704 174.990 -0.852 0.000 1.276 221 C CA -0.838 57.846 59.018 -0.556 0.000 1.543 221 C CB -0.590 27.074 27.740 -0.127 0.000 2.211 221 C HN 1.069 nan 8.230 nan 0.000 0.493 222 L N 3.254 124.168 121.223 -0.514 0.000 2.056 222 L HA -0.113 4.229 4.340 0.003 0.000 0.207 222 L C 2.763 179.514 176.870 -0.198 0.000 1.078 222 L CA 1.573 56.216 54.840 -0.329 0.000 0.749 222 L CB -0.488 41.503 42.059 -0.113 0.000 0.901 222 L HN 0.884 nan 8.230 nan 0.000 0.433 223 Q N -0.276 119.435 119.800 -0.148 0.000 2.181 223 Q HA -0.225 4.117 4.340 0.003 0.000 0.205 223 Q C 1.721 177.680 176.000 -0.068 0.000 0.980 223 Q CA 2.166 57.917 55.803 -0.086 0.000 0.862 223 Q CB 0.104 28.795 28.738 -0.079 0.000 0.905 223 Q HN 0.612 nan 8.270 nan 0.000 0.429 224 T N -4.839 109.656 114.554 -0.098 0.000 2.975 224 T HA 0.189 4.541 4.350 0.003 0.000 0.257 224 T C 0.029 174.687 174.700 -0.071 0.000 1.003 224 T CA 0.285 62.367 62.100 -0.031 0.000 0.932 224 T CB 0.310 69.219 68.868 0.069 0.000 1.087 224 T HN 0.417 nan 8.240 nan 0.000 0.512 225 E N 0.831 120.871 120.200 -0.267 0.000 2.791 225 E HA -0.172 4.179 4.350 0.003 0.000 0.271 225 E C -0.537 175.983 176.600 -0.132 0.000 1.044 225 E CA 0.360 56.605 56.400 -0.257 0.000 0.814 225 E CB -2.096 27.669 29.700 0.109 0.000 1.400 225 E HN 0.743 nan 8.360 nan 0.000 0.423 226 N N -0.550 117.980 118.700 -0.283 0.000 2.443 226 N HA 0.514 5.256 4.740 0.003 0.000 0.293 226 N C -0.705 174.562 175.510 -0.405 0.000 1.159 226 N CA -0.618 52.292 53.050 -0.233 0.000 0.904 226 N CB 0.700 38.963 38.487 -0.374 0.000 1.214 226 N HN -0.125 nan 8.380 nan 0.000 0.513 227 F N 1.523 121.369 119.950 -0.173 0.000 2.415 227 F HA 0.387 4.917 4.527 0.004 0.000 0.348 227 F C -0.544 175.115 175.800 -0.236 0.000 1.119 227 F CA -0.417 57.564 58.000 -0.031 0.000 1.069 227 F CB 0.494 39.570 39.000 0.125 0.000 1.124 227 F HN 0.305 nan 8.300 nan 0.000 0.472 228 F N 2.911 122.989 119.950 0.213 0.000 2.325 228 F HA 0.396 4.925 4.527 0.003 0.000 0.369 228 F C -0.465 175.419 175.800 0.140 0.000 1.095 228 F CA -0.754 57.337 58.000 0.153 0.000 1.082 228 F CB 0.933 39.950 39.000 0.027 0.000 1.289 228 F HN 0.280 nan 8.300 nan 0.000 0.462 229 C N 3.414 122.922 119.300 0.346 0.000 2.294 229 C HA 0.735 5.197 4.460 0.003 0.000 0.319 229 C C 1.058 176.179 174.990 0.219 0.000 1.164 229 C CA -0.601 58.575 59.018 0.264 0.000 1.497 229 C CB -0.209 27.755 27.740 0.373 0.000 2.061 229 C HN 1.201 nan 8.230 nan 0.000 0.438 230 G N 5.593 114.495 108.800 0.170 0.000 2.596 230 G HA2 -0.230 3.732 3.960 0.003 0.000 0.295 230 G HA3 -0.230 3.732 3.960 0.003 0.000 0.295 230 G C -1.567 173.434 174.900 0.169 0.000 1.240 230 G CA 0.305 45.495 45.100 0.149 0.000 0.985 230 G HN 0.415 nan 8.290 nan 0.000 0.555 231 P HA 0.195 nan 4.420 nan 0.000 0.230 231 P C 0.757 178.078 177.300 0.034 0.000 1.158 231 P CA 0.667 63.877 63.100 0.184 0.000 0.769 231 P CB -0.016 31.889 31.700 0.342 0.000 0.807 232 L N -1.193 119.985 121.223 -0.075 0.000 2.399 232 L HA 0.413 4.755 4.340 0.003 0.000 0.265 232 L C 0.178 176.963 176.870 -0.142 0.000 1.089 232 L CA -0.951 53.705 54.840 -0.307 0.000 0.802 232 L CB 1.350 43.129 42.059 -0.467 0.000 1.180 232 L HN -0.121 nan 8.230 nan 0.000 0.454 233 C N 2.010 121.101 119.300 -0.348 0.000 2.478 233 C HA 0.458 4.920 4.460 0.003 0.000 0.334 233 C C -0.690 174.080 174.990 -0.367 0.000 1.106 233 C CA -0.640 58.181 59.018 -0.328 0.000 1.363 233 C CB -0.530 27.185 27.740 -0.042 0.000 1.941 233 C HN 0.608 nan 8.230 nan 0.000 0.436 234 Y N 4.657 124.909 120.300 -0.079 0.000 2.383 234 Y HA 0.468 5.020 4.550 0.003 0.000 0.344 234 Y C 0.893 176.874 175.900 0.134 0.000 0.986 234 Y CA 0.076 58.218 58.100 0.070 0.000 1.175 234 Y CB 0.825 39.373 38.460 0.147 0.000 1.152 234 Y HN 0.524 nan 8.280 nan 0.000 0.511 235 K N 2.429 122.986 120.400 0.261 0.000 2.168 235 K HA 0.357 4.679 4.320 0.003 0.000 0.239 235 K C 0.481 177.248 176.600 0.278 0.000 0.999 235 K CA -0.805 55.624 56.287 0.235 0.000 0.900 235 K CB 1.242 33.850 32.500 0.180 0.000 1.111 235 K HN 0.615 nan 8.250 nan 0.000 0.452 236 M N 0.737 120.478 119.600 0.235 0.000 2.175 236 M HA -0.119 4.363 4.480 0.003 0.000 0.264 236 M C 1.457 177.874 176.300 0.195 0.000 1.063 236 M CA 1.628 57.039 55.300 0.186 0.000 1.119 236 M CB -0.263 32.420 32.600 0.138 0.000 1.377 236 M HN 0.593 nan 8.290 nan 0.000 0.415 237 E N 0.872 121.200 120.200 0.215 0.000 2.065 237 E HA -0.234 4.118 4.350 0.003 0.000 0.201 237 E C 1.735 178.501 176.600 0.278 0.000 1.016 237 E CA 1.827 58.363 56.400 0.227 0.000 0.818 237 E CB -0.369 29.446 29.700 0.191 0.000 0.749 237 E HN 0.461 nan 8.360 nan 0.000 0.453 238 D N 0.211 120.801 120.400 0.317 0.000 2.157 238 D HA -0.276 4.366 4.640 0.003 0.000 0.191 238 D C 1.891 178.451 176.300 0.434 0.000 1.004 238 D CA 1.713 55.975 54.000 0.438 0.000 0.854 238 D CB -0.436 40.664 40.800 0.500 0.000 0.936 238 D HN 0.271 nan 8.370 nan 0.000 0.446 239 A N 0.950 123.925 122.820 0.258 0.000 1.877 239 A HA -0.141 4.181 4.320 0.003 0.000 0.216 239 A C 2.570 180.282 177.584 0.212 0.000 1.186 239 A CA 2.327 54.389 52.037 0.042 0.000 0.620 239 A CB -0.932 17.990 19.000 -0.131 0.000 0.822 239 A HN 0.249 nan 8.150 nan 0.000 0.443 240 V N -1.829 118.218 119.914 0.223 0.000 2.295 240 V HA -0.273 3.849 4.120 0.003 0.000 0.246 240 V C 2.367 178.594 176.094 0.221 0.000 1.049 240 V CA 2.900 65.341 62.300 0.235 0.000 1.024 240 V CB -1.356 30.635 31.823 0.280 0.000 0.648 240 V HN 0.696 nan 8.190 nan 0.000 0.447 241 H N 1.627 120.791 119.070 0.157 0.000 2.387 241 H HA 0.046 4.604 4.556 0.003 0.000 0.299 241 H C 2.107 177.506 175.328 0.119 0.000 1.090 241 H CA 1.951 58.086 56.048 0.144 0.000 1.332 241 H CB -0.540 29.316 29.762 0.156 0.000 1.386 241 H HN 0.557 nan 8.280 nan 0.000 0.516 242 A N -1.106 121.745 122.820 0.050 0.000 2.067 242 A HA 0.190 4.512 4.320 0.003 0.000 0.219 242 A C 2.234 179.653 177.584 -0.276 0.000 1.158 242 A CA 1.429 53.429 52.037 -0.062 0.000 0.661 242 A CB -0.607 18.480 19.000 0.145 0.000 0.801 242 A HN 0.820 nan 8.150 nan 0.000 0.452 243 G N -2.799 105.871 108.800 -0.216 0.000 2.296 243 G HA2 -0.143 3.819 3.960 0.003 0.000 0.188 243 G HA3 -0.143 3.819 3.960 0.003 0.000 0.188 243 G C 0.119 174.845 174.900 -0.289 0.000 1.000 243 G CA -0.177 44.756 45.100 -0.279 0.000 0.672 243 G HN 0.321 nan 8.290 nan 0.000 0.483 244 F N 2.107 122.029 119.950 -0.048 0.000 2.490 244 F HA 0.437 4.966 4.527 0.004 0.000 0.336 244 F C 1.399 177.240 175.800 0.069 0.000 1.178 244 F CA 0.009 58.002 58.000 -0.011 0.000 1.301 244 F CB 0.442 39.438 39.000 -0.007 0.000 1.175 244 F HN 0.024 nan 8.300 nan 0.000 0.593 245 Q N 0.872 120.854 119.800 0.304 0.000 2.337 245 Q HA -0.081 4.261 4.340 0.003 0.000 0.270 245 Q C 0.543 176.708 176.000 0.273 0.000 1.002 245 Q CA 0.033 55.986 55.803 0.249 0.000 0.888 245 Q CB 0.506 29.370 28.738 0.211 0.000 1.222 245 Q HN 0.768 nan 8.270 nan 0.000 0.400 246 Y N 3.070 123.439 120.300 0.114 0.000 2.145 246 Y HA -0.256 4.296 4.550 0.003 0.000 0.286 246 Y C 1.807 177.734 175.900 0.045 0.000 1.145 246 Y CA 1.860 60.004 58.100 0.074 0.000 1.148 246 Y CB 0.396 38.890 38.460 0.057 0.000 0.981 246 Y HN 0.691 nan 8.280 nan 0.000 0.507 247 E N -0.215 120.098 120.200 0.189 0.000 2.070 247 E HA -0.266 4.086 4.350 0.003 0.000 0.197 247 E C 2.109 178.709 176.600 -0.000 0.000 1.004 247 E CA 1.616 58.066 56.400 0.083 0.000 0.805 247 E CB -1.020 28.751 29.700 0.119 0.000 0.744 247 E HN 0.554 nan 8.360 nan 0.000 0.451 248 F N 1.745 121.652 119.950 -0.072 0.000 2.069 248 F HA -0.214 4.316 4.527 0.004 0.000 0.298 248 F C 2.079 177.784 175.800 -0.158 0.000 1.113 248 F CA 1.094 59.034 58.000 -0.099 0.000 1.214 248 F CB -0.373 38.592 39.000 -0.058 0.000 0.978 248 F HN -0.059 nan 8.300 nan 0.000 0.474 249 L N 0.753 121.714 121.223 -0.436 0.000 2.042 249 L HA -0.215 4.127 4.340 0.003 0.000 0.210 249 L C 2.511 179.094 176.870 -0.478 0.000 1.076 249 L CA 1.856 56.368 54.840 -0.546 0.000 0.749 249 L CB -1.656 40.211 42.059 -0.319 0.000 0.893 249 L HN 0.357 nan 8.230 nan 0.000 0.432 250 E N -0.542 119.360 120.200 -0.497 0.000 2.110 250 E HA -0.211 4.141 4.350 0.003 0.000 0.193 250 E C 2.272 178.521 176.600 -0.585 0.000 0.988 250 E CA 1.482 57.562 56.400 -0.535 0.000 0.804 250 E CB 0.238 29.613 29.700 -0.541 0.000 0.745 250 E HN 0.474 nan 8.360 nan 0.000 0.458 251 S N 0.071 115.503 115.700 -0.447 0.000 2.423 251 S HA -0.071 4.401 4.470 0.003 0.000 0.231 251 S C 1.993 176.456 174.600 -0.229 0.000 1.014 251 S CA 0.486 58.492 58.200 -0.324 0.000 0.965 251 S CB -0.212 62.874 63.200 -0.189 0.000 0.785 251 S HN 0.257 nan 8.310 nan 0.000 0.495 252 I N 0.588 120.957 120.570 -0.334 0.000 2.277 252 I HA -0.032 4.140 4.170 0.003 0.000 0.243 252 I C 2.430 178.565 176.117 0.030 0.000 1.094 252 I CA 0.900 62.065 61.300 -0.224 0.000 1.393 252 I CB -0.313 37.434 38.000 -0.420 0.000 1.078 252 I HN 0.340 nan 8.210 nan 0.000 0.417 253 L N 0.292 121.491 121.223 -0.040 0.000 2.131 253 L HA -0.251 4.091 4.340 0.003 0.000 0.210 253 L C 2.485 179.410 176.870 0.092 0.000 1.092 253 L CA 1.835 56.694 54.840 0.032 0.000 0.759 253 L CB -0.554 41.539 42.059 0.058 0.000 0.903 253 L HN 0.248 nan 8.230 nan 0.000 0.435 254 H N -1.924 117.120 119.070 -0.043 0.000 2.299 254 H HA -0.217 4.342 4.556 0.005 0.000 0.302 254 H C 2.018 177.314 175.328 -0.054 0.000 1.078 254 H CA 1.490 57.517 56.048 -0.036 0.000 1.323 254 H CB -0.164 29.583 29.762 -0.024 0.000 1.381 254 H HN 0.443 nan 8.280 nan 0.000 0.498 255 F N 1.650 121.572 119.950 -0.047 0.000 2.091 255 F HA -0.297 4.232 4.527 0.004 0.000 0.299 255 F C 2.519 178.163 175.800 -0.260 0.000 1.103 255 F CA 1.694 59.585 58.000 -0.181 0.000 1.228 255 F CB -0.556 38.266 39.000 -0.296 0.000 0.984 255 F HN 0.233 nan 8.300 nan 0.000 0.477 256 H N 0.402 119.254 119.070 -0.364 0.000 2.353 256 H HA -0.101 4.457 4.556 0.003 0.000 0.300 256 H C 2.244 177.222 175.328 -0.584 0.000 1.090 256 H CA 1.726 57.363 56.048 -0.684 0.000 1.327 256 H CB -0.253 28.863 29.762 -1.077 0.000 1.383 256 H HN 0.363 nan 8.280 nan 0.000 0.508 257 K N 0.671 120.918 120.400 -0.256 0.000 2.057 257 K HA -0.115 4.207 4.320 0.003 0.000 0.207 257 K C 1.939 178.494 176.600 -0.074 0.000 1.049 257 K CA 1.115 57.435 56.287 0.054 0.000 0.931 257 K CB -0.044 32.514 32.500 0.096 0.000 0.714 257 K HN 0.394 nan 8.250 nan 0.000 0.440 258 N N 0.942 119.532 118.700 -0.183 0.000 2.022 258 N HA -0.184 4.558 4.740 0.003 0.000 0.194 258 N C 1.765 177.115 175.510 -0.266 0.000 1.057 258 N CA 0.789 53.715 53.050 -0.207 0.000 0.849 258 N CB -0.191 38.173 38.487 -0.205 0.000 1.044 258 N HN -0.031 nan 8.380 nan 0.000 0.424 259 L N 1.846 122.803 121.223 -0.444 0.000 2.089 259 L HA -0.192 4.150 4.340 0.003 0.000 0.213 259 L C 1.975 178.705 176.870 -0.233 0.000 1.079 259 L CA 1.784 56.372 54.840 -0.420 0.000 0.758 259 L CB -0.408 41.219 42.059 -0.719 0.000 0.891 259 L HN 0.033 nan 8.230 nan 0.000 0.433 260 K N -0.532 119.779 120.400 -0.147 0.000 2.288 260 K HA 0.047 4.369 4.320 0.003 0.000 0.201 260 K C 1.949 178.402 176.600 -0.245 0.000 1.048 260 K CA 1.106 57.368 56.287 -0.041 0.000 0.956 260 K CB -0.650 31.956 32.500 0.177 0.000 0.746 260 K HN 0.394 nan 8.250 nan 0.000 0.461 261 G N 0.324 108.966 108.800 -0.263 0.000 2.421 261 G HA2 -0.140 3.822 3.960 0.003 0.000 0.217 261 G HA3 -0.140 3.822 3.960 0.003 0.000 0.217 261 G C 1.206 175.792 174.900 -0.522 0.000 1.143 261 G CA 0.508 45.376 45.100 -0.387 0.000 0.784 261 G HN 0.289 nan 8.290 nan 0.000 0.541 262 L N 0.180 121.210 121.223 -0.323 0.000 2.549 262 L HA 0.043 4.384 4.340 0.003 0.000 0.229 262 L C 0.500 177.294 176.870 -0.127 0.000 1.158 262 L CA 0.059 54.781 54.840 -0.195 0.000 0.842 262 L CB -0.747 41.217 42.059 -0.159 0.000 0.952 262 L HN 0.347 nan 8.230 nan 0.000 0.452 263 H N 0.021 119.058 119.070 -0.055 0.000 2.506 263 H HA -0.134 4.423 4.556 0.002 0.000 0.323 263 H C 0.322 175.602 175.328 -0.079 0.000 1.076 263 H CA 0.345 56.371 56.048 -0.038 0.000 1.108 263 H CB -1.817 27.931 29.762 -0.022 0.000 1.569 263 H HN 0.314 nan 8.280 nan 0.000 0.399 264 L N 0.624 121.767 121.223 -0.132 0.000 2.464 264 L HA 0.104 4.446 4.340 0.003 0.000 0.264 264 L C 1.341 178.134 176.870 -0.127 0.000 1.199 264 L CA 0.107 54.780 54.840 -0.278 0.000 0.818 264 L CB 0.507 42.100 42.059 -0.777 0.000 1.102 264 L HN 0.285 nan 8.230 nan 0.000 0.473 265 Q N 0.377 120.139 119.800 -0.062 0.000 2.193 265 Q HA 0.147 4.488 4.340 0.003 0.000 0.246 265 Q C 0.483 176.555 176.000 0.120 0.000 0.959 265 Q CA -0.642 55.204 55.803 0.071 0.000 0.904 265 Q CB 1.713 30.514 28.738 0.105 0.000 1.238 265 Q HN 0.514 nan 8.270 nan 0.000 0.469 266 E N 0.861 121.155 120.200 0.156 0.000 2.114 266 E HA -0.215 4.137 4.350 0.003 0.000 0.199 266 E C -0.934 175.683 176.600 0.027 0.000 1.008 266 E CA 1.554 58.029 56.400 0.125 0.000 0.810 266 E CB -0.450 29.289 29.700 0.065 0.000 0.739 266 E HN 0.434 nan 8.360 nan 0.000 0.456 267 P HA -0.109 nan 4.420 nan 0.000 0.219 267 P C 0.394 177.575 177.300 -0.199 0.000 1.150 267 P CA 1.217 64.210 63.100 -0.178 0.000 0.814 267 P CB 0.075 31.546 31.700 -0.383 0.000 0.787 268 E N -2.066 118.054 120.200 -0.132 0.000 2.158 268 E HA -0.139 4.213 4.350 0.003 0.000 0.191 268 E C 1.638 178.195 176.600 -0.072 0.000 0.982 268 E CA 0.724 57.065 56.400 -0.097 0.000 0.823 268 E CB -0.469 29.190 29.700 -0.069 0.000 0.766 268 E HN 0.281 nan 8.360 nan 0.000 0.468 269 Y N 0.684 120.947 120.300 -0.061 0.000 2.109 269 Y HA -0.210 4.342 4.550 0.005 0.000 0.285 269 Y C 2.452 178.303 175.900 -0.081 0.000 1.131 269 Y CA 1.037 59.099 58.100 -0.063 0.000 1.121 269 Y CB -0.733 37.672 38.460 -0.092 0.000 0.987 269 Y HN -0.063 nan 8.280 nan 0.000 0.495 270 V N -0.000 119.927 119.914 0.023 0.000 2.490 270 V HA -0.235 3.886 4.120 0.003 0.000 0.250 270 V C 2.022 178.170 176.094 0.090 0.000 1.061 270 V CA 1.589 63.891 62.300 0.003 0.000 1.064 270 V CB -0.563 31.230 31.823 -0.051 0.000 0.670 270 V HN 0.462 nan 8.190 nan 0.000 0.461 271 L N -0.729 120.520 121.223 0.044 0.000 2.093 271 L HA -0.158 4.184 4.340 0.003 0.000 0.208 271 L C 2.580 179.500 176.870 0.084 0.000 1.085 271 L CA 2.317 57.191 54.840 0.057 0.000 0.755 271 L CB -0.334 41.726 42.059 0.002 0.000 0.904 271 L HN 0.427 nan 8.230 nan 0.000 0.435 272 M N -0.808 118.833 119.600 0.067 0.000 2.229 272 M HA -0.150 4.332 4.480 0.003 0.000 0.264 272 M C 2.220 178.577 176.300 0.095 0.000 1.063 272 M CA 1.672 57.012 55.300 0.066 0.000 1.114 272 M CB -0.018 32.611 32.600 0.050 0.000 1.387 272 M HN 0.241 nan 8.290 nan 0.000 0.420 273 A N 0.431 123.323 122.820 0.120 0.000 1.873 273 A HA -0.003 4.319 4.320 0.003 0.000 0.215 273 A C 2.291 179.950 177.584 0.125 0.000 1.186 273 A CA 1.722 53.830 52.037 0.119 0.000 0.616 273 A CB -1.159 17.920 19.000 0.132 0.000 0.823 273 A HN 0.627 nan 8.150 nan 0.000 0.442 274 A N -0.937 121.991 122.820 0.180 0.000 2.019 274 A HA -0.050 4.271 4.320 0.003 0.000 0.219 274 A C 2.189 179.927 177.584 0.258 0.000 1.164 274 A CA 2.133 54.304 52.037 0.224 0.000 0.644 274 A CB -1.110 18.074 19.000 0.305 0.000 0.805 274 A HN 0.443 nan 8.150 nan 0.000 0.449 275 T N -0.065 114.600 114.554 0.185 0.000 2.951 275 T HA 0.104 4.456 4.350 0.003 0.000 0.268 275 T C 2.070 176.843 174.700 0.122 0.000 1.073 275 T CA 1.222 63.422 62.100 0.166 0.000 1.134 275 T CB -0.189 68.742 68.868 0.106 0.000 0.884 275 T HN 0.567 nan 8.240 nan 0.000 0.479 276 A N 0.956 123.819 122.820 0.073 0.000 1.935 276 A HA 0.266 4.588 4.320 0.003 0.000 0.214 276 A C 2.210 179.786 177.584 -0.013 0.000 1.178 276 A CA 0.398 52.449 52.037 0.023 0.000 0.640 276 A CB -0.646 18.355 19.000 0.001 0.000 0.825 276 A HN 0.424 nan 8.150 nan 0.000 0.447 277 L N -1.021 120.162 121.223 -0.067 0.000 1.970 277 L HA -0.090 4.252 4.340 0.003 0.000 0.212 277 L C 0.409 177.121 176.870 -0.264 0.000 1.071 277 L CA 1.415 56.101 54.840 -0.256 0.000 0.751 277 L CB -0.315 41.440 42.059 -0.507 0.000 0.889 277 L HN 0.401 nan 8.230 nan 0.000 0.432 278 F N 0.594 120.588 119.950 0.075 0.000 2.626 278 F HA 0.145 4.674 4.527 0.003 0.000 0.353 278 F C 0.384 176.220 175.800 0.060 0.000 1.230 278 F CA -0.264 57.787 58.000 0.085 0.000 1.298 278 F CB 0.030 39.081 39.000 0.085 0.000 1.670 278 F HN -0.105 nan 8.300 nan 0.000 0.633 279 S N 2.460 118.253 115.700 0.154 0.000 2.478 279 S HA 0.291 4.763 4.470 0.003 0.000 0.312 279 S C -1.749 172.906 174.600 0.091 0.000 1.094 279 S CA -1.142 57.123 58.200 0.108 0.000 1.081 279 S CB 2.010 65.245 63.200 0.058 0.000 1.007 279 S HN 0.124 nan 8.310 nan 0.000 0.475 280 P HA -0.105 nan 4.420 nan 0.000 0.215 280 P C 1.106 178.432 177.300 0.044 0.000 1.157 280 P CA 0.837 63.975 63.100 0.064 0.000 0.859 280 P CB 0.030 31.765 31.700 0.057 0.000 0.786 281 D N -0.800 119.622 120.400 0.037 0.000 2.351 281 D HA -0.150 4.492 4.640 0.003 0.000 0.216 281 D C 0.700 177.012 176.300 0.021 0.000 0.968 281 D CA 0.491 54.506 54.000 0.025 0.000 0.899 281 D CB -0.800 40.012 40.800 0.020 0.000 0.907 281 D HN 0.050 nan 8.370 nan 0.000 0.514 282 R N 2.355 122.870 120.500 0.025 0.000 2.486 282 R HA 0.086 4.428 4.340 0.003 0.000 0.303 282 R C -1.995 174.316 176.300 0.018 0.000 0.958 282 R CA -0.776 55.335 56.100 0.018 0.000 1.077 282 R CB 0.180 30.494 30.300 0.023 0.000 0.921 282 R HN 0.146 nan 8.270 nan 0.000 0.406 283 P HA 0.005 nan 4.420 nan 0.000 0.268 283 P C 0.376 177.684 177.300 0.013 0.000 1.208 283 P CA 0.667 63.774 63.100 0.013 0.000 0.777 283 P CB 0.885 32.592 31.700 0.011 0.000 0.875 284 G N 0.101 108.908 108.800 0.011 0.000 2.253 284 G HA2 -0.252 3.710 3.960 0.003 0.000 0.251 284 G HA3 -0.252 3.710 3.960 0.003 0.000 0.251 284 G C 0.248 175.154 174.900 0.010 0.000 0.998 284 G CA 0.226 45.332 45.100 0.009 0.000 0.621 284 G HN 0.770 nan 8.290 nan 0.000 0.524 285 V N -0.529 119.394 119.914 0.016 0.000 3.319 285 V HA 0.811 4.933 4.120 0.003 0.000 0.303 285 V C 1.217 177.319 176.094 0.013 0.000 1.094 285 V CA 1.779 64.090 62.300 0.018 0.000 1.106 285 V CB 1.282 33.124 31.823 0.031 0.000 1.099 285 V HN 1.240 nan 8.190 nan 0.000 0.476 286 T N -2.501 112.060 114.554 0.012 0.000 3.313 286 T HA 0.145 4.497 4.350 0.003 0.000 0.266 286 T C 0.830 175.537 174.700 0.010 0.000 0.987 286 T CA -0.089 62.016 62.100 0.008 0.000 1.086 286 T CB -0.237 68.632 68.868 0.001 0.000 1.159 286 T HN 0.593 nan 8.240 nan 0.000 0.450 287 Q N 2.282 122.088 119.800 0.010 0.000 3.047 287 Q HA 0.251 4.593 4.340 0.003 0.000 0.273 287 Q C 1.361 177.375 176.000 0.023 0.000 1.243 287 Q CA -0.075 55.735 55.803 0.012 0.000 0.929 287 Q CB -0.054 28.689 28.738 0.007 0.000 1.721 287 Q HN 0.535 nan 8.270 nan 0.000 0.471 288 R N 1.436 121.950 120.500 0.023 0.000 2.080 288 R HA -0.211 4.131 4.340 0.003 0.000 0.236 288 R C 1.826 178.143 176.300 0.029 0.000 1.137 288 R CA 1.850 57.968 56.100 0.031 0.000 0.943 288 R CB 0.124 30.439 30.300 0.026 0.000 0.846 288 R HN 0.548 nan 8.270 nan 0.000 0.431 289 E N 0.357 120.568 120.200 0.019 0.000 2.085 289 E HA -0.266 4.086 4.350 0.003 0.000 0.194 289 E C 1.844 178.451 176.600 0.012 0.000 0.994 289 E CA 1.673 58.081 56.400 0.015 0.000 0.801 289 E CB -0.088 29.617 29.700 0.009 0.000 0.743 289 E HN 0.448 nan 8.360 nan 0.000 0.453 290 E N 0.123 120.330 120.200 0.012 0.000 2.051 290 E HA -0.190 4.162 4.350 0.003 0.000 0.192 290 E C 2.197 178.805 176.600 0.013 0.000 0.991 290 E CA 1.437 57.840 56.400 0.006 0.000 0.799 290 E CB -0.060 29.643 29.700 0.004 0.000 0.748 290 E HN 0.396 nan 8.360 nan 0.000 0.449 291 I N 0.909 121.505 120.570 0.043 0.000 2.286 291 I HA -0.210 3.962 4.170 0.003 0.000 0.245 291 I C 2.341 178.500 176.117 0.070 0.000 1.104 291 I CA 0.848 62.201 61.300 0.089 0.000 1.397 291 I CB -0.292 37.792 38.000 0.140 0.000 1.072 291 I HN 0.150 nan 8.210 nan 0.000 0.417 292 D N 0.746 121.180 120.400 0.056 0.000 2.172 292 D HA -0.228 4.413 4.640 0.003 0.000 0.196 292 D C 2.163 178.477 176.300 0.024 0.000 0.999 292 D CA 1.424 55.453 54.000 0.048 0.000 0.856 292 D CB 0.008 40.830 40.800 0.037 0.000 0.934 292 D HN 0.244 nan 8.370 nan 0.000 0.453 293 Q N -0.348 119.452 119.800 0.000 0.000 2.061 293 Q HA -0.134 4.208 4.340 0.003 0.000 0.204 293 Q C 2.352 178.316 176.000 -0.060 0.000 0.984 293 Q CA 0.539 56.328 55.803 -0.024 0.000 0.846 293 Q CB -0.429 28.290 28.738 -0.032 0.000 0.902 293 Q HN 0.365 nan 8.270 nan 0.000 0.421 294 L N 0.962 122.115 121.223 -0.116 0.000 2.042 294 L HA -0.224 4.118 4.340 0.003 0.000 0.210 294 L C 2.493 179.262 176.870 -0.169 0.000 1.076 294 L CA 1.800 56.470 54.840 -0.283 0.000 0.749 294 L CB -1.321 40.367 42.059 -0.618 0.000 0.893 294 L HN 0.414 nan 8.230 nan 0.000 0.432 295 Q N -0.127 119.671 119.800 -0.004 0.000 1.990 295 Q HA -0.230 4.112 4.340 0.003 0.000 0.200 295 Q C 2.161 178.199 176.000 0.063 0.000 0.980 295 Q CA 1.725 57.583 55.803 0.091 0.000 0.832 295 Q CB -0.106 28.709 28.738 0.129 0.000 0.897 295 Q HN 0.424 nan 8.270 nan 0.000 0.427 296 E N 0.188 120.415 120.200 0.045 0.000 2.130 296 E HA -0.272 4.080 4.350 0.003 0.000 0.196 296 E C 1.852 178.472 176.600 0.032 0.000 0.998 296 E CA 1.431 57.858 56.400 0.046 0.000 0.806 296 E CB -0.005 29.713 29.700 0.030 0.000 0.738 296 E HN 0.461 nan 8.360 nan 0.000 0.459 297 E N -0.279 119.921 120.200 0.000 0.000 2.072 297 E HA -0.200 4.152 4.350 0.003 0.000 0.191 297 E C 2.049 178.655 176.600 0.010 0.000 0.985 297 E CA 0.887 57.279 56.400 -0.012 0.000 0.801 297 E CB 0.004 29.671 29.700 -0.055 0.000 0.750 297 E HN 0.129 nan 8.360 nan 0.000 0.452 298 M N 0.634 120.243 119.600 0.015 0.000 2.159 298 M HA -0.084 4.398 4.480 0.003 0.000 0.263 298 M C 1.950 178.314 176.300 0.107 0.000 1.063 298 M CA 1.687 57.025 55.300 0.063 0.000 1.110 298 M CB -0.344 32.322 32.600 0.111 0.000 1.374 298 M HN 0.231 nan 8.290 nan 0.000 0.411 299 A N -0.411 122.485 122.820 0.127 0.000 1.841 299 A HA -0.115 4.207 4.320 0.003 0.000 0.214 299 A C 2.181 179.868 177.584 0.172 0.000 1.195 299 A CA 1.519 53.680 52.037 0.206 0.000 0.611 299 A CB -1.097 18.045 19.000 0.236 0.000 0.835 299 A HN 0.480 nan 8.150 nan 0.000 0.443 300 L N -0.275 120.999 121.223 0.085 0.000 2.010 300 L HA -0.299 4.042 4.340 0.003 0.000 0.219 300 L C 2.577 179.473 176.870 0.044 0.000 1.077 300 L CA 1.993 56.850 54.840 0.028 0.000 0.773 300 L CB -0.644 41.423 42.059 0.012 0.000 0.892 300 L HN 0.453 nan 8.230 nan 0.000 0.436 301 I N -0.892 119.714 120.570 0.061 0.000 2.208 301 I HA -0.353 3.819 4.170 0.003 0.000 0.245 301 I C 2.521 178.704 176.117 0.111 0.000 1.097 301 I CA 1.113 62.456 61.300 0.071 0.000 1.363 301 I CB -0.425 37.610 38.000 0.058 0.000 1.051 301 I HN 0.341 nan 8.210 nan 0.000 0.413 302 L N 1.150 122.454 121.223 0.134 0.000 2.012 302 L HA -0.276 4.066 4.340 0.003 0.000 0.210 302 L C 2.167 179.169 176.870 0.219 0.000 1.073 302 L CA 2.342 57.287 54.840 0.175 0.000 0.748 302 L CB -0.944 41.236 42.059 0.203 0.000 0.891 302 L HN 0.423 nan 8.230 nan 0.000 0.431 303 N N -0.412 118.401 118.700 0.189 0.000 2.058 303 N HA -0.238 4.504 4.740 0.003 0.000 0.191 303 N C 1.499 177.024 175.510 0.024 0.000 1.037 303 N CA 1.557 54.630 53.050 0.039 0.000 0.848 303 N CB 0.088 38.376 38.487 -0.331 0.000 1.021 303 N HN 0.361 nan 8.380 nan 0.000 0.422 304 N N 0.032 118.746 118.700 0.024 0.000 2.060 304 N HA -0.231 4.511 4.740 0.003 0.000 0.195 304 N C 1.565 177.104 175.510 0.047 0.000 1.028 304 N CA 1.348 54.411 53.050 0.021 0.000 0.861 304 N CB -0.724 37.782 38.487 0.031 0.000 1.029 304 N HN 0.405 nan 8.380 nan 0.000 0.428 305 H N 0.006 119.084 119.070 0.014 0.000 2.387 305 H HA 0.046 4.604 4.556 0.004 0.000 0.299 305 H C 1.836 177.170 175.328 0.011 0.000 1.099 305 H CA 1.478 57.535 56.048 0.016 0.000 1.315 305 H CB -0.133 29.645 29.762 0.028 0.000 1.380 305 H HN 0.208 nan 8.280 nan 0.000 0.513 306 I N -0.355 120.267 120.570 0.087 0.000 2.110 306 I HA -0.304 3.868 4.170 0.003 0.000 0.236 306 I C 2.463 178.552 176.117 -0.048 0.000 1.068 306 I CA 1.471 62.789 61.300 0.031 0.000 1.333 306 I CB -0.353 37.704 38.000 0.095 0.000 1.054 306 I HN 0.321 nan 8.210 nan 0.000 0.402 307 M N 0.674 120.250 119.600 -0.040 0.000 2.088 307 M HA -0.238 4.243 4.480 0.003 0.000 0.256 307 M C 1.569 177.822 176.300 -0.078 0.000 1.071 307 M CA 1.928 57.192 55.300 -0.061 0.000 1.097 307 M CB -0.981 31.584 32.600 -0.059 0.000 1.315 307 M HN 0.285 nan 8.290 nan 0.000 0.406 308 E N 0.813 120.958 120.200 -0.092 0.000 2.441 308 E HA -0.101 4.251 4.350 0.003 0.000 0.210 308 E C 0.494 177.007 176.600 -0.146 0.000 1.306 308 E CA 0.400 56.737 56.400 -0.105 0.000 1.307 308 E CB -0.373 29.270 29.700 -0.096 0.000 1.297 308 E HN 0.525 nan 8.360 nan 0.000 0.440 309 Q N 0.665 120.386 119.800 -0.131 0.000 2.354 309 Q HA 0.054 4.396 4.340 0.003 0.000 0.276 309 Q C -0.852 175.095 176.000 -0.087 0.000 0.774 309 Q CA -0.265 55.461 55.803 -0.129 0.000 1.046 309 Q CB 0.300 28.924 28.738 -0.190 0.000 1.381 309 Q HN 0.365 nan 8.270 nan 0.000 0.378 310 Q N 0.590 120.344 119.800 -0.076 0.000 2.469 310 Q HA -0.025 4.317 4.340 0.003 0.000 0.317 310 Q C 0.371 176.334 176.000 -0.061 0.000 1.224 310 Q CA 1.077 56.839 55.803 -0.068 0.000 1.014 310 Q CB 0.101 28.801 28.738 -0.063 0.000 1.297 310 Q HN 0.632 nan 8.270 nan 0.000 0.456 311 S N 1.026 116.687 115.700 -0.064 0.000 3.131 311 S HA -0.289 4.183 4.470 0.003 0.000 0.297 311 S C 0.139 174.711 174.600 -0.047 0.000 1.484 311 S CA 0.830 58.996 58.200 -0.058 0.000 1.188 311 S CB 0.163 63.329 63.200 -0.056 0.000 0.628 311 S HN 0.849 nan 8.310 nan 0.000 0.385 312 R N 0.036 120.512 120.500 -0.042 0.000 3.328 312 R HA -0.137 4.204 4.340 0.003 0.000 0.287 312 R C 0.494 176.771 176.300 -0.038 0.000 1.126 312 R CA 0.932 57.009 56.100 -0.038 0.000 0.764 312 R CB -2.746 27.531 30.300 -0.039 0.000 1.380 312 R HN 1.554 nan 8.270 nan 0.000 0.428 313 L N -5.580 115.627 121.223 -0.027 0.000 2.352 313 L HA -0.152 4.190 4.340 0.003 0.000 0.295 313 L C 1.502 178.372 176.870 -0.000 0.000 1.162 313 L CA 0.546 55.382 54.840 -0.006 0.000 1.540 313 L CB -0.972 41.082 42.059 -0.008 0.000 2.595 313 L HN 0.131 nan 8.230 nan 0.000 0.504 314 Q N 3.291 123.074 119.800 -0.029 0.000 2.466 314 Q HA -0.453 3.889 4.340 0.003 0.000 0.255 314 Q C 1.219 177.189 176.000 -0.050 0.000 1.063 314 Q CA 3.521 59.292 55.803 -0.054 0.000 0.982 314 Q CB -1.695 26.997 28.738 -0.077 0.000 0.951 314 Q HN 1.615 nan 8.270 nan 0.000 0.556 315 S N -0.513 115.159 115.700 -0.046 0.000 3.257 315 S HA -0.390 4.082 4.470 0.003 0.000 0.300 315 S C 0.936 175.483 174.600 -0.088 0.000 1.275 315 S CA 1.618 59.807 58.200 -0.018 0.000 1.023 315 S CB -1.534 61.677 63.200 0.019 0.000 1.180 315 S HN 0.789 nan 8.310 nan 0.000 0.660 316 R N 1.021 121.395 120.500 -0.209 0.000 2.304 316 R HA -0.297 4.045 4.340 0.003 0.000 0.172 316 R C 0.567 176.657 176.300 -0.350 0.000 0.796 316 R CA 2.877 58.730 56.100 -0.412 0.000 0.204 316 R CB -1.985 27.822 30.300 -0.822 0.000 0.581 316 R HN 0.873 nan 8.270 nan 0.000 0.227 317 F N 2.754 122.724 119.950 0.033 0.000 2.660 317 F HA 0.032 4.557 4.527 -0.002 0.000 0.342 317 F C 1.886 177.719 175.800 0.055 0.000 1.222 317 F CA 0.028 58.060 58.000 0.054 0.000 1.396 317 F CB -0.408 38.616 39.000 0.040 0.000 1.466 317 F HN 0.183 nan 8.300 nan 0.000 0.588 318 L N -0.006 121.289 121.223 0.120 0.000 2.093 318 L HA -0.239 4.103 4.340 0.003 0.000 0.208 318 L C 2.099 179.039 176.870 0.117 0.000 1.085 318 L CA 1.969 56.860 54.840 0.085 0.000 0.755 318 L CB -0.726 41.358 42.059 0.041 0.000 0.904 318 L HN 0.424 nan 8.230 nan 0.000 0.435 319 Y N 0.691 121.020 120.300 0.049 0.000 2.314 319 Y HA -0.080 4.471 4.550 0.002 0.000 0.293 319 Y C 2.431 178.371 175.900 0.068 0.000 1.129 319 Y CA 1.616 59.746 58.100 0.051 0.000 1.201 319 Y CB -0.077 38.413 38.460 0.051 0.000 0.999 319 Y HN 0.214 nan 8.280 nan 0.000 0.541 320 A N 0.326 123.313 122.820 0.278 0.000 2.015 320 A HA -0.118 4.204 4.320 0.003 0.000 0.219 320 A C 2.115 179.721 177.584 0.036 0.000 1.163 320 A CA 1.604 53.746 52.037 0.176 0.000 0.646 320 A CB -0.382 18.761 19.000 0.237 0.000 0.806 320 A HN 0.513 nan 8.150 nan 0.000 0.448 321 K N -0.362 120.063 120.400 0.041 0.000 2.076 321 K HA 0.135 4.457 4.320 0.003 0.000 0.204 321 K C 1.742 178.308 176.600 -0.056 0.000 1.051 321 K CA 0.936 57.222 56.287 -0.003 0.000 0.949 321 K CB -0.279 32.229 32.500 0.013 0.000 0.726 321 K HN 0.418 nan 8.250 nan 0.000 0.443 322 L N 0.563 121.725 121.223 -0.100 0.000 2.131 322 L HA -0.157 4.185 4.340 0.003 0.000 0.210 322 L C 2.339 179.124 176.870 -0.142 0.000 1.092 322 L CA 0.699 55.465 54.840 -0.122 0.000 0.759 322 L CB -0.385 41.578 42.059 -0.160 0.000 0.903 322 L HN 0.237 nan 8.230 nan 0.000 0.435 323 M N -0.291 119.173 119.600 -0.226 0.000 2.296 323 M HA -0.064 4.418 4.480 0.003 0.000 0.265 323 M C 2.311 178.564 176.300 -0.078 0.000 1.064 323 M CA 1.521 56.711 55.300 -0.185 0.000 1.109 323 M CB -1.773 30.702 32.600 -0.210 0.000 1.396 323 M HN 0.254 nan 8.290 nan 0.000 0.430 324 G N 0.188 108.955 108.800 -0.055 0.000 2.414 324 G HA2 -0.132 3.830 3.960 0.003 0.000 0.215 324 G HA3 -0.132 3.830 3.960 0.003 0.000 0.215 324 G C 1.675 176.578 174.900 0.004 0.000 1.188 324 G CA 0.285 45.372 45.100 -0.022 0.000 0.783 324 G HN 0.399 nan 8.290 nan 0.000 0.537 325 L N 0.159 121.396 121.223 0.024 0.000 2.081 325 L HA -0.064 4.278 4.340 0.003 0.000 0.212 325 L C 2.844 179.784 176.870 0.117 0.000 1.080 325 L CA 0.622 55.539 54.840 0.129 0.000 0.754 325 L CB -0.370 41.770 42.059 0.135 0.000 0.893 325 L HN 0.198 nan 8.230 nan 0.000 0.433 326 L N -0.768 120.474 121.223 0.032 0.000 2.275 326 L HA -0.141 4.201 4.340 0.003 0.000 0.215 326 L C 2.691 179.539 176.870 -0.038 0.000 1.119 326 L CA 0.763 55.597 54.840 -0.009 0.000 0.790 326 L CB -0.601 41.442 42.059 -0.027 0.000 0.919 326 L HN 0.237 nan 8.230 nan 0.000 0.443 327 A N -0.347 122.458 122.820 -0.026 0.000 1.935 327 A HA -0.126 4.196 4.320 0.003 0.000 0.214 327 A C 1.791 179.347 177.584 -0.046 0.000 1.178 327 A CA 1.198 53.215 52.037 -0.033 0.000 0.640 327 A CB -0.230 18.757 19.000 -0.021 0.000 0.825 327 A HN 0.267 nan 8.150 nan 0.000 0.447 328 D N -0.259 120.122 120.400 -0.031 0.000 2.183 328 D HA -0.076 4.566 4.640 0.003 0.000 0.203 328 D C 1.674 177.869 176.300 -0.174 0.000 0.969 328 D CA 0.493 54.465 54.000 -0.046 0.000 0.842 328 D CB -0.164 40.669 40.800 0.055 0.000 0.957 328 D HN 0.220 nan 8.370 nan 0.000 0.484 329 L N 0.608 121.669 121.223 -0.270 0.000 2.017 329 L HA -0.109 4.233 4.340 0.003 0.000 0.208 329 L C 2.251 178.973 176.870 -0.246 0.000 1.073 329 L CA 1.373 55.955 54.840 -0.431 0.000 0.745 329 L CB -0.725 41.094 42.059 -0.399 0.000 0.894 329 L HN -0.129 nan 8.230 nan 0.000 0.432 330 R N -0.602 119.806 120.500 -0.154 0.000 2.115 330 R HA -0.184 4.158 4.340 0.003 0.000 0.239 330 R C 2.504 178.747 176.300 -0.094 0.000 1.133 330 R CA 2.056 58.095 56.100 -0.103 0.000 0.935 330 R CB -0.918 29.341 30.300 -0.068 0.000 0.853 330 R HN 0.325 nan 8.270 nan 0.000 0.433 331 S N -0.082 115.565 115.700 -0.089 0.000 2.359 331 S HA -0.108 4.364 4.470 0.003 0.000 0.224 331 S C 1.965 176.531 174.600 -0.057 0.000 1.035 331 S CA 1.460 59.617 58.200 -0.072 0.000 1.018 331 S CB -0.304 62.860 63.200 -0.059 0.000 0.876 331 S HN 0.247 nan 8.310 nan 0.000 0.448 332 I N 2.047 122.562 120.570 -0.092 0.000 2.163 332 I HA -0.253 3.919 4.170 0.003 0.000 0.243 332 I C 2.551 178.701 176.117 0.055 0.000 1.085 332 I CA 1.199 62.477 61.300 -0.036 0.000 1.347 332 I CB -0.470 37.370 38.000 -0.267 0.000 1.044 332 I HN 0.436 nan 8.210 nan 0.000 0.408 333 N N 1.183 119.835 118.700 -0.080 0.000 2.084 333 N HA -0.262 4.480 4.740 0.003 0.000 0.190 333 N C 1.701 177.218 175.510 0.011 0.000 1.030 333 N CA 1.648 54.642 53.050 -0.094 0.000 0.849 333 N CB -0.176 38.223 38.487 -0.147 0.000 1.012 333 N HN 0.243 nan 8.380 nan 0.000 0.423 334 N N 0.356 119.047 118.700 -0.015 0.000 2.417 334 N HA -0.104 4.637 4.740 0.003 0.000 0.187 334 N C 1.297 176.790 175.510 -0.029 0.000 1.027 334 N CA 1.241 54.280 53.050 -0.019 0.000 0.891 334 N CB -0.123 38.319 38.487 -0.075 0.000 0.956 334 N HN 0.366 nan 8.380 nan 0.000 0.442 335 A N -1.356 121.471 122.820 0.012 0.000 1.984 335 A HA 0.051 4.373 4.320 0.003 0.000 0.214 335 A C 1.832 179.381 177.584 -0.059 0.000 1.173 335 A CA 0.287 52.285 52.037 -0.065 0.000 0.673 335 A CB -0.695 18.311 19.000 0.010 0.000 0.830 335 A HN 0.425 nan 8.150 nan 0.000 0.453 336 Y N 1.658 121.883 120.300 -0.124 0.000 2.030 336 Y HA -0.340 4.212 4.550 0.003 0.000 0.274 336 Y C 3.199 179.067 175.900 -0.054 0.000 1.153 336 Y CA 2.168 60.196 58.100 -0.121 0.000 1.115 336 Y CB -0.215 38.238 38.460 -0.012 0.000 0.969 336 Y HN 0.503 nan 8.280 nan 0.000 0.488 337 S N -0.844 114.982 115.700 0.210 0.000 2.423 337 S HA -0.307 4.165 4.470 0.003 0.000 0.238 337 S C 1.582 176.234 174.600 0.086 0.000 1.028 337 S CA 1.725 60.005 58.200 0.133 0.000 1.000 337 S CB -1.037 62.245 63.200 0.138 0.000 0.797 337 S HN 0.460 nan 8.310 nan 0.000 0.487 338 Y N 1.832 122.083 120.300 -0.081 0.000 2.269 338 Y HA 0.155 4.707 4.550 0.004 0.000 0.294 338 Y C 2.788 178.596 175.900 -0.154 0.000 1.120 338 Y CA 0.898 58.933 58.100 -0.109 0.000 1.159 338 Y CB -0.307 38.084 38.460 -0.115 0.000 1.024 338 Y HN 0.199 nan 8.280 nan 0.000 0.532 339 E N 0.237 120.378 120.200 -0.099 0.000 2.051 339 E HA -0.177 4.175 4.350 0.003 0.000 0.192 339 E C 2.371 178.905 176.600 -0.109 0.000 0.991 339 E CA 0.903 57.193 56.400 -0.183 0.000 0.799 339 E CB -0.594 28.868 29.700 -0.397 0.000 0.748 339 E HN 0.445 nan 8.360 nan 0.000 0.449 340 L N 0.942 122.112 121.223 -0.088 0.000 2.021 340 L HA -0.306 4.036 4.340 0.003 0.000 0.215 340 L C 2.714 179.543 176.870 -0.068 0.000 1.074 340 L CA 1.642 56.448 54.840 -0.055 0.000 0.760 340 L CB -0.546 41.499 42.059 -0.023 0.000 0.889 340 L HN 0.216 nan 8.230 nan 0.000 0.433 341 Q N -0.421 119.328 119.800 -0.084 0.000 1.993 341 Q HA -0.155 4.187 4.340 0.003 0.000 0.202 341 Q C 1.917 177.864 176.000 -0.088 0.000 0.984 341 Q CA 1.097 56.843 55.803 -0.095 0.000 0.837 341 Q CB -0.137 28.519 28.738 -0.137 0.000 0.902 341 Q HN 0.380 nan 8.270 nan 0.000 0.423 342 R N 0.445 120.892 120.500 -0.089 0.000 2.425 342 R HA -0.072 4.270 4.340 0.003 0.000 0.206 342 R C 0.484 176.729 176.300 -0.091 0.000 1.117 342 R CA 0.609 56.662 56.100 -0.078 0.000 1.098 342 R CB -0.064 30.197 30.300 -0.064 0.000 0.843 342 R HN 0.160 nan 8.270 nan 0.000 0.480 343 L N -0.726 120.437 121.223 -0.099 0.000 3.410 343 L HA 0.126 4.468 4.340 0.003 0.000 0.309 343 L C 0.674 177.487 176.870 -0.096 0.000 1.254 343 L CA 0.197 54.964 54.840 -0.122 0.000 1.048 343 L CB 0.258 42.208 42.059 -0.183 0.000 1.442 343 L HN 0.031 nan 8.230 nan 0.000 0.615 344 E N -0.056 120.100 120.200 -0.073 0.000 3.601 344 E HA -0.430 3.922 4.350 0.003 0.000 0.482 344 E C 1.071 177.641 176.600 -0.051 0.000 1.651 344 E CA 2.353 58.719 56.400 -0.056 0.000 1.195 344 E CB -0.723 28.947 29.700 -0.049 0.000 1.154 344 E HN 0.528 nan 8.360 nan 0.000 0.376 345 E N 0.910 121.081 120.200 -0.049 0.000 2.332 345 E HA -0.342 4.010 4.350 0.003 0.000 0.243 345 E C 2.094 178.675 176.600 -0.033 0.000 1.088 345 E CA 2.327 58.703 56.400 -0.039 0.000 1.048 345 E CB -0.830 28.843 29.700 -0.045 0.000 0.911 345 E HN 0.335 nan 8.360 nan 0.000 0.487 346 L N 1.642 122.838 121.223 -0.045 0.000 2.026 346 L HA -0.308 4.034 4.340 0.003 0.000 0.231 346 L C 2.597 179.460 176.870 -0.012 0.000 1.095 346 L CA 2.657 57.482 54.840 -0.025 0.000 0.810 346 L CB -1.095 40.943 42.059 -0.035 0.000 0.909 346 L HN 0.163 nan 8.230 nan 0.000 0.444 347 S N -0.611 115.077 115.700 -0.020 0.000 2.412 347 S HA -0.394 4.077 4.470 0.003 0.000 0.246 347 S C 2.002 176.596 174.600 -0.009 0.000 1.073 347 S CA 2.027 60.218 58.200 -0.014 0.000 1.186 347 S CB -1.181 62.005 63.200 -0.023 0.000 1.084 347 S HN 0.715 nan 8.310 nan 0.000 0.434 348 A N 1.390 124.203 122.820 -0.012 0.000 1.892 348 A HA -0.159 4.163 4.320 0.003 0.000 0.218 348 A C 2.228 179.810 177.584 -0.002 0.000 1.188 348 A CA 2.074 54.106 52.037 -0.008 0.000 0.631 348 A CB -0.773 18.222 19.000 -0.009 0.000 0.822 348 A HN 0.525 nan 8.150 nan 0.000 0.447 349 M N -1.258 118.342 119.600 -0.001 0.000 2.106 349 M HA -0.099 4.383 4.480 0.003 0.000 0.259 349 M C 0.945 177.246 176.300 0.002 0.000 1.068 349 M CA 1.649 56.952 55.300 0.004 0.000 1.100 349 M CB -0.253 32.352 32.600 0.009 0.000 1.351 349 M HN 0.409 nan 8.290 nan 0.000 0.404 350 T N -0.190 114.364 114.554 0.001 0.000 2.991 350 T HA 0.311 4.663 4.350 0.003 0.000 0.347 350 T C -2.373 172.326 174.700 -0.002 0.000 1.122 350 T CA -1.936 60.162 62.100 -0.004 0.000 1.062 350 T CB 1.153 70.016 68.868 -0.008 0.000 1.043 350 T HN -0.112 nan 8.240 nan 0.000 0.491 351 P HA 0.029 nan 4.420 nan 0.000 0.217 351 P C 1.661 178.960 177.300 -0.003 0.000 1.154 351 P CA 0.058 63.157 63.100 -0.002 0.000 0.841 351 P CB 0.154 31.853 31.700 -0.002 0.000 0.788 352 L N -0.527 120.691 121.223 -0.007 0.000 2.013 352 L HA -0.172 4.170 4.340 0.003 0.000 0.212 352 L C 2.197 179.062 176.870 -0.008 0.000 1.073 352 L CA 1.854 56.687 54.840 -0.012 0.000 0.753 352 L CB -1.441 40.605 42.059 -0.022 0.000 0.890 352 L HN -0.107 nan 8.230 nan 0.000 0.432 353 L N -1.023 120.200 121.223 -0.001 0.000 2.141 353 L HA -0.112 4.230 4.340 0.003 0.000 0.209 353 L C 2.301 179.191 176.870 0.034 0.000 1.094 353 L CA 1.214 56.068 54.840 0.023 0.000 0.763 353 L CB -0.872 41.218 42.059 0.052 0.000 0.908 353 L HN 0.515 nan 8.230 nan 0.000 0.437 354 G N -0.936 107.876 108.800 0.020 0.000 2.422 354 G HA2 -0.289 3.673 3.960 0.003 0.000 0.218 354 G HA3 -0.289 3.673 3.960 0.003 0.000 0.218 354 G C 1.393 176.299 174.900 0.008 0.000 1.140 354 G CA 0.707 45.816 45.100 0.015 0.000 0.775 354 G HN 0.364 nan 8.290 nan 0.000 0.545 355 E N 0.059 120.261 120.200 0.003 0.000 2.028 355 E HA -0.039 4.313 4.350 0.003 0.000 0.190 355 E C 2.481 179.081 176.600 0.000 0.000 0.984 355 E CA 0.356 56.756 56.400 -0.000 0.000 0.800 355 E CB -0.162 29.536 29.700 -0.003 0.000 0.758 355 E HN 0.176 nan 8.360 nan 0.000 0.448 356 I N 1.423 121.991 120.570 -0.003 0.000 2.145 356 I HA -0.332 3.840 4.170 0.003 0.000 0.244 356 I C 2.463 178.576 176.117 -0.006 0.000 1.075 356 I CA 1.637 62.931 61.300 -0.011 0.000 1.332 356 I CB -1.276 36.708 38.000 -0.026 0.000 1.033 356 I HN 0.498 nan 8.210 nan 0.000 0.410 357 C N -2.268 117.038 119.300 0.011 0.000 2.906 357 C HA 0.359 4.821 4.460 0.003 0.000 0.274 357 C C 1.660 176.664 174.990 0.023 0.000 1.257 357 C CA -0.678 58.353 59.018 0.021 0.000 1.695 357 C CB -0.695 27.081 27.740 0.058 0.000 1.958 357 C HN 0.339 nan 8.230 nan 0.000 0.619 358 S N 0.000 115.708 115.700 0.013 0.000 2.498 358 S HA 0.000 4.472 4.470 0.003 0.000 0.327 358 S CA 0.000 58.202 58.200 0.004 0.000 1.107 358 S CB 0.000 63.198 63.200 -0.003 0.000 0.593 358 S HN 0.000 nan 8.310 nan 0.000 0.517