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_G DATA FIRST_RESID 117 DATA SEQUENCE NQQQKELVQI LLGAHTRHVG PLFDQFVQFR PPAYLFMHHR PFQPRGPVLP DATA SEQUENCE LLTHFADINT FMVQQIIKFT KDLPLFRSLT MEDQISLLKG AAVEILHISL DATA SEQUENCE NTTFCLQTEN FFCGPLCYKM EDAVHAGFQY EFLESILHFH KNLKGLHLQE DATA SEQUENCE PEYVLMAATA LFSPDRPGVT QREEIDQLQE EMALILNNHI MEQQSRLQSR DATA SEQUENCE FLYAKLMGLL ADLRSINNAY SYELQRLEEL SAMTPLLGEI CS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 117 N HA 0.000 nan 4.740 nan 0.000 0.220 117 N C 0.000 175.518 175.510 0.014 0.000 1.280 117 N CA 0.000 53.056 53.050 0.010 0.000 0.885 117 N CB 0.000 38.490 38.487 0.005 0.000 1.341 118 Q N -0.539 119.267 119.800 0.011 0.000 2.581 118 Q HA 0.202 4.544 4.340 0.003 0.000 0.222 118 Q C 1.605 177.613 176.000 0.014 0.000 0.904 118 Q CA 0.184 55.995 55.803 0.013 0.000 0.923 118 Q CB 0.146 28.889 28.738 0.009 0.000 1.117 118 Q HN 0.559 nan 8.270 nan 0.000 0.618 119 Q N 0.272 120.077 119.800 0.009 0.000 2.234 119 Q HA -0.204 4.138 4.340 0.003 0.000 0.206 119 Q C 1.932 177.938 176.000 0.010 0.000 0.980 119 Q CA 1.577 57.385 55.803 0.007 0.000 0.869 119 Q CB 0.216 28.954 28.738 0.001 0.000 0.912 119 Q HN 0.463 nan 8.270 nan 0.000 0.436 120 Q N 0.023 119.831 119.800 0.014 0.000 1.990 120 Q HA -0.151 4.190 4.340 0.003 0.000 0.200 120 Q C 1.914 177.931 176.000 0.028 0.000 0.980 120 Q CA 1.351 57.166 55.803 0.020 0.000 0.832 120 Q CB -0.023 28.731 28.738 0.026 0.000 0.897 120 Q HN 0.257 nan 8.270 nan 0.000 0.427 121 K N 0.793 121.214 120.400 0.034 0.000 2.228 121 K HA -0.228 4.094 4.320 0.003 0.000 0.205 121 K C 1.850 178.469 176.600 0.032 0.000 1.045 121 K CA 1.328 57.639 56.287 0.041 0.000 0.931 121 K CB -0.051 32.473 32.500 0.040 0.000 0.727 121 K HN 0.275 nan 8.250 nan 0.000 0.458 122 E N 0.774 120.989 120.200 0.026 0.000 2.051 122 E HA -0.070 4.282 4.350 0.003 0.000 0.189 122 E C 2.010 178.625 176.600 0.025 0.000 0.979 122 E CA 0.372 56.786 56.400 0.023 0.000 0.803 122 E CB 0.057 29.767 29.700 0.017 0.000 0.761 122 E HN 0.210 nan 8.360 nan 0.000 0.451 123 L N 0.737 121.973 121.223 0.022 0.000 1.994 123 L HA -0.200 4.142 4.340 0.003 0.000 0.208 123 L C 2.334 179.225 176.870 0.036 0.000 1.071 123 L CA 1.118 55.973 54.840 0.025 0.000 0.745 123 L CB -0.195 41.874 42.059 0.016 0.000 0.892 123 L HN 0.074 nan 8.230 nan 0.000 0.431 124 V N 0.197 120.130 119.914 0.031 0.000 2.324 124 V HA -0.376 3.746 4.120 0.003 0.000 0.250 124 V C 2.514 178.629 176.094 0.035 0.000 1.060 124 V CA 2.266 64.582 62.300 0.025 0.000 1.042 124 V CB -0.801 31.021 31.823 -0.001 0.000 0.650 124 V HN 0.663 nan 8.190 nan 0.000 0.450 125 Q N -0.304 119.517 119.800 0.035 0.000 2.061 125 Q HA -0.250 4.092 4.340 0.003 0.000 0.204 125 Q C 2.244 178.272 176.000 0.047 0.000 0.984 125 Q CA 2.242 58.069 55.803 0.039 0.000 0.846 125 Q CB -0.238 28.521 28.738 0.034 0.000 0.902 125 Q HN 0.487 nan 8.270 nan 0.000 0.421 126 I N 1.219 121.815 120.570 0.044 0.000 2.099 126 I HA -0.316 3.856 4.170 0.003 0.000 0.239 126 I C 2.412 178.568 176.117 0.065 0.000 1.066 126 I CA 1.267 62.594 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 -0.791 120.481 121.223 0.081 0.000 1.944 127 L HA -0.292 4.050 4.340 0.003 0.000 0.218 127 L C 2.564 179.562 176.870 0.213 0.000 1.075 127 L CA 1.544 56.470 54.840 0.144 0.000 0.767 127 L CB -0.855 41.298 42.059 0.156 0.000 0.890 127 L HN 0.219 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 -0.303 4.039 4.340 0.003 0.000 0.218 128 L C 2.459 179.427 176.870 0.164 0.000 1.080 128 L CA 1.714 56.631 54.840 0.127 0.000 0.776 128 L CB -0.965 41.132 42.059 0.063 0.000 0.891 128 L HN 0.478 nan 8.230 nan 0.000 0.437 129 G N -1.594 107.279 108.800 0.123 0.000 2.414 129 G HA2 -0.206 3.756 3.960 0.003 0.000 0.215 129 G HA3 -0.206 3.756 3.960 0.003 0.000 0.215 129 G C 1.701 176.662 174.900 0.102 0.000 1.188 129 G CA 0.702 45.856 45.100 0.089 0.000 0.783 129 G HN 0.516 nan 8.290 nan 0.000 0.537 130 A N 0.198 123.099 122.820 0.136 0.000 1.917 130 A HA -0.222 4.100 4.320 0.003 0.000 0.219 130 A C 2.175 179.994 177.584 0.392 0.000 1.182 130 A CA 2.147 54.285 52.037 0.168 0.000 0.633 130 A CB -0.932 18.106 19.000 0.063 0.000 0.819 130 A HN 0.531 nan 8.150 nan 0.000 0.448 131 H N 0.562 119.897 119.070 0.441 0.000 2.270 131 H HA -0.131 4.427 4.556 0.003 0.000 0.299 131 H C 2.392 177.754 175.328 0.057 0.000 1.077 131 H CA 2.726 58.914 56.048 0.233 0.000 1.294 131 H CB -0.557 29.289 29.762 0.140 0.000 1.371 131 H HN 0.561 nan 8.280 nan 0.000 0.491 132 T N -0.865 113.844 114.554 0.257 0.000 2.897 132 T HA -0.152 4.200 4.350 0.003 0.000 0.271 132 T C 2.132 176.840 174.700 0.013 0.000 1.084 132 T CA 1.500 63.687 62.100 0.144 0.000 1.123 132 T CB -0.222 68.721 68.868 0.125 0.000 0.865 132 T HN 0.312 nan 8.240 nan 0.000 0.496 133 R N 0.038 120.507 120.500 -0.052 0.000 2.112 133 R HA 0.051 4.392 4.340 0.003 0.000 0.216 133 R C 1.891 178.068 176.300 -0.205 0.000 1.080 133 R CA 0.992 56.985 56.100 -0.178 0.000 0.996 133 R CB -0.049 30.051 30.300 -0.334 0.000 0.902 133 R HN 0.636 nan 8.270 nan 0.000 0.449 134 H N -1.354 117.705 119.070 -0.019 0.000 2.681 134 H HA 0.044 4.601 4.556 0.003 0.000 0.268 134 H C 1.696 176.881 175.328 -0.239 0.000 0.967 134 H CA 0.631 56.632 56.048 -0.078 0.000 1.233 134 H CB 1.121 30.889 29.762 0.010 0.000 1.445 134 H HN 0.149 nan 8.280 nan 0.000 0.494 135 V N -2.470 117.272 119.914 -0.287 0.000 3.090 135 V HA 0.363 4.485 4.120 0.003 0.000 0.237 135 V C 2.223 178.064 176.094 -0.422 0.000 1.209 135 V CA 0.990 62.987 62.300 -0.504 0.000 1.209 135 V CB -0.251 31.110 31.823 -0.770 0.000 0.971 135 V HN 0.326 nan 8.190 nan 0.000 0.477 136 G N 2.355 110.955 108.800 -0.335 0.000 2.597 136 G HA2 -0.225 3.737 3.960 0.003 0.000 0.222 136 G HA3 -0.225 3.737 3.960 0.003 0.000 0.222 136 G C 0.140 175.073 174.900 0.055 0.000 1.135 136 G CA 1.747 46.846 45.100 -0.000 0.000 0.759 136 G HN 0.672 nan 8.290 nan 0.000 0.595 137 P HA 0.185 nan 4.420 nan 0.000 0.266 137 P C 1.565 178.816 177.300 -0.081 0.000 1.381 137 P CA -0.009 63.092 63.100 0.002 0.000 0.940 137 P CB 0.172 31.889 31.700 0.029 0.000 1.435 138 L N -4.069 116.956 121.223 -0.329 0.000 2.201 138 L HA 0.035 4.376 4.340 0.003 0.000 0.212 138 L C 2.050 178.634 176.870 -0.478 0.000 1.105 138 L CA 1.527 56.160 54.840 -0.346 0.000 0.775 138 L CB -2.416 39.245 42.059 -0.664 0.000 0.913 138 L HN -0.239 nan 8.230 nan 0.000 0.440 139 F N 0.861 120.573 119.950 -0.397 0.000 2.146 139 F HA -0.095 4.435 4.527 0.003 0.000 0.298 139 F C 2.220 177.684 175.800 -0.560 0.000 1.096 139 F CA 1.174 58.643 58.000 -0.885 0.000 1.275 139 F CB -0.781 37.947 39.000 -0.453 0.000 1.008 139 F HN 0.092 nan 8.300 nan 0.000 0.480 140 D N -0.237 120.146 120.400 -0.029 0.000 2.218 140 D HA -0.127 4.515 4.640 0.003 0.000 0.204 140 D C 1.904 178.247 176.300 0.072 0.000 0.976 140 D CA 0.880 54.908 54.000 0.046 0.000 0.853 140 D CB -0.362 40.481 40.800 0.073 0.000 0.939 140 D HN 0.258 nan 8.370 nan 0.000 0.481 141 Q N -0.432 119.424 119.800 0.093 0.000 2.415 141 Q HA 0.017 4.359 4.340 0.003 0.000 0.206 141 Q C 1.281 177.483 176.000 0.336 0.000 0.946 141 Q CA -0.029 55.871 55.803 0.162 0.000 0.951 141 Q CB -0.134 28.730 28.738 0.210 0.000 1.026 141 Q HN 0.323 nan 8.270 nan 0.000 0.510 142 F N 0.431 120.528 119.950 0.244 0.000 2.293 142 F HA -0.128 4.401 4.527 0.003 0.000 0.300 142 F C 2.248 178.213 175.800 0.275 0.000 1.086 142 F CA 0.564 58.766 58.000 0.336 0.000 1.375 142 F CB -1.208 38.010 39.000 0.363 0.000 1.045 142 F HN 0.007 nan 8.300 nan 0.000 0.516 143 V N -1.736 118.360 119.914 0.303 0.000 3.026 143 V HA -0.211 3.911 4.120 0.003 0.000 0.265 143 V C 1.703 177.798 176.094 0.003 0.000 1.121 143 V CA 1.342 63.741 62.300 0.165 0.000 1.142 143 V CB -1.117 30.813 31.823 0.177 0.000 0.730 143 V HN 0.341 nan 8.190 nan 0.000 0.503 144 Q N -0.250 119.409 119.800 -0.235 0.000 2.378 144 Q HA 0.139 4.480 4.340 0.003 0.000 0.205 144 Q C 0.474 175.935 176.000 -0.898 0.000 0.954 144 Q CA 0.992 56.383 55.803 -0.688 0.000 0.901 144 Q CB 0.020 28.037 28.738 -1.201 0.000 0.981 144 Q HN 0.812 nan 8.270 nan 0.000 0.483 145 F N 0.448 120.407 119.950 0.016 0.000 2.975 145 F HA 0.320 4.849 4.527 0.003 0.000 0.311 145 F C -0.322 175.584 175.800 0.177 0.000 1.239 145 F CA -0.824 57.194 58.000 0.031 0.000 1.282 145 F CB 0.267 39.198 39.000 -0.115 0.000 1.071 145 F HN -0.191 nan 8.300 nan 0.000 0.516 146 R N -0.425 120.159 120.500 0.140 0.000 3.188 146 R HA -0.175 4.167 4.340 0.003 0.000 0.247 146 R C -2.888 173.389 176.300 -0.038 0.000 0.918 146 R CA 0.070 56.218 56.100 0.080 0.000 0.629 146 R CB -2.203 28.148 30.300 0.085 0.000 1.087 146 R HN 0.220 nan 8.270 nan 0.000 0.462 147 P HA 0.174 nan 4.420 nan 0.000 0.276 147 P C -2.182 174.848 177.300 -0.450 0.000 1.235 147 P CA -1.518 61.065 63.100 -0.863 0.000 0.772 147 P CB 0.901 32.115 31.700 -0.809 0.000 0.871 148 P HA -0.028 nan 4.420 nan 0.000 0.265 148 P C 1.137 178.280 177.300 -0.260 0.000 1.193 148 P CA 0.299 63.212 63.100 -0.312 0.000 0.765 148 P CB 0.262 31.695 31.700 -0.446 0.000 0.823 149 A N 4.498 127.363 122.820 0.075 0.000 1.909 149 A HA -0.303 4.018 4.320 0.003 0.000 0.221 149 A C 1.845 179.583 177.584 0.256 0.000 1.223 149 A CA 2.613 54.789 52.037 0.231 0.000 0.658 149 A CB -2.121 16.998 19.000 0.199 0.000 0.831 149 A HN 0.742 nan 8.150 nan 0.000 0.462 150 Y N -1.353 118.996 120.300 0.081 0.000 2.102 150 Y HA -0.192 4.360 4.550 0.003 0.000 0.280 150 Y C 1.669 177.550 175.900 -0.032 0.000 1.178 150 Y CA 0.795 58.924 58.100 0.048 0.000 1.146 150 Y CB -1.457 37.027 38.460 0.041 0.000 0.968 150 Y HN 0.126 nan 8.280 nan 0.000 0.504 151 L N -0.237 120.732 121.223 -0.423 0.000 2.468 151 L HA -0.225 4.117 4.340 0.003 0.000 0.225 151 L C 1.793 178.376 176.870 -0.478 0.000 1.139 151 L CA 1.193 55.699 54.840 -0.557 0.000 0.792 151 L CB -1.731 39.783 42.059 -0.907 0.000 0.916 151 L HN 0.318 nan 8.230 nan 0.000 0.446 152 F N -2.276 117.547 119.950 -0.211 0.000 2.743 152 F HA 0.078 4.607 4.527 0.003 0.000 0.297 152 F C 1.557 177.198 175.800 -0.266 0.000 1.131 152 F CA -0.061 57.827 58.000 -0.186 0.000 1.426 152 F CB -0.094 38.832 39.000 -0.123 0.000 1.116 152 F HN -0.029 nan 8.300 nan 0.000 0.583 153 M N -0.940 118.625 119.600 -0.059 0.000 2.369 153 M HA 0.227 4.709 4.480 0.003 0.000 0.291 153 M C 0.729 176.874 176.300 -0.259 0.000 1.178 153 M CA -0.304 54.905 55.300 -0.153 0.000 0.996 153 M CB 0.628 33.256 32.600 0.045 0.000 1.472 153 M HN -0.062 nan 8.290 nan 0.000 0.496 154 H N -1.383 117.747 119.070 0.100 0.000 2.986 154 H HA 0.336 4.894 4.556 0.003 0.000 0.267 154 H C -0.483 174.903 175.328 0.096 0.000 1.072 154 H CA 0.311 56.399 56.048 0.065 0.000 1.202 154 H CB 0.398 30.169 29.762 0.016 0.000 1.535 154 H HN 0.577 nan 8.280 nan 0.000 0.522 155 H N 0.532 119.701 119.070 0.164 0.000 2.934 155 H HA 0.296 4.854 4.556 0.003 0.000 0.340 155 H C 0.057 175.446 175.328 0.102 0.000 1.008 155 H CA -0.699 55.425 56.048 0.126 0.000 1.317 155 H CB 2.189 32.018 29.762 0.112 0.000 1.670 155 H HN -0.067 nan 8.280 nan 0.000 0.516 156 R N 1.885 122.506 120.500 0.202 0.000 0.725 156 R HA 0.204 4.546 4.340 0.003 0.000 0.054 156 R C -1.422 174.926 176.300 0.081 0.000 0.611 156 R CA -0.299 55.883 56.100 0.137 0.000 2.152 156 R CB -0.942 29.432 30.300 0.122 0.000 0.594 156 R HN 0.490 nan 8.270 nan 0.000 0.790 157 P HA 0.206 nan 4.420 nan 0.000 0.277 157 P C -1.063 176.259 177.300 0.036 0.000 1.271 157 P CA -0.186 62.932 63.100 0.030 0.000 0.795 157 P CB 0.598 32.292 31.700 -0.010 0.000 1.101 158 F N -0.350 119.489 119.950 -0.184 0.000 2.594 158 F HA 0.286 4.815 4.527 0.003 0.000 0.335 158 F C -0.098 175.565 175.800 -0.228 0.000 1.058 158 F CA -0.939 56.880 58.000 -0.301 0.000 0.981 158 F CB 1.634 40.333 39.000 -0.501 0.000 1.289 158 F HN 0.133 nan 8.300 nan 0.000 0.490 159 Q N 4.581 123.376 119.800 -1.676 0.000 2.293 159 Q HA 0.191 4.533 4.340 0.003 0.000 0.263 159 Q C -1.775 173.743 176.000 -0.803 0.000 1.002 159 Q CA -1.809 53.332 55.803 -1.103 0.000 0.910 159 Q CB 1.048 29.184 28.738 -1.002 0.000 1.185 159 Q HN 0.395 nan 8.270 nan 0.000 0.401 160 P HA -0.127 nan 4.420 nan 0.000 0.225 160 P C 0.779 178.060 177.300 -0.031 0.000 1.148 160 P CA 1.004 64.030 63.100 -0.123 0.000 0.779 160 P CB 0.561 32.210 31.700 -0.084 0.000 0.780 161 R N 0.279 120.723 120.500 -0.094 0.000 2.404 161 R HA 0.270 4.612 4.340 0.003 0.000 0.237 161 R C 1.042 177.352 176.300 0.016 0.000 0.907 161 R CA 0.059 56.151 56.100 -0.013 0.000 1.063 161 R CB -0.761 29.517 30.300 -0.036 0.000 1.134 161 R HN 0.002 nan 8.270 nan 0.000 0.529 162 G N 3.538 112.273 108.800 -0.109 0.000 2.109 162 G HA2 -0.004 3.958 3.960 0.003 0.000 0.249 162 G HA3 -0.004 3.958 3.960 0.003 0.000 0.249 162 G C -1.960 173.152 174.900 0.353 0.000 1.126 162 G CA -0.561 44.547 45.100 0.015 0.000 0.923 162 G HN 0.191 nan 8.290 nan 0.000 0.439 163 P HA -0.118 nan 4.420 nan 0.000 0.257 163 P C 0.923 178.363 177.300 0.233 0.000 1.162 163 P CA 0.033 63.252 63.100 0.197 0.000 0.762 163 P CB 1.205 32.995 31.700 0.148 0.000 0.753 164 V N 4.828 124.809 119.914 0.111 0.000 2.788 164 V HA -0.161 3.961 4.120 0.003 0.000 0.251 164 V C 2.198 178.298 176.094 0.010 0.000 1.068 164 V CA 0.974 63.255 62.300 -0.030 0.000 1.090 164 V CB -0.896 30.812 31.823 -0.193 0.000 0.710 164 V HN 0.350 nan 8.190 nan 0.000 0.467 165 L N 1.411 122.652 121.223 0.031 0.000 2.064 165 L HA -0.119 4.223 4.340 0.003 0.000 0.216 165 L C -0.153 176.751 176.870 0.057 0.000 1.077 165 L CA 2.965 57.824 54.840 0.033 0.000 0.766 165 L CB -1.633 40.448 42.059 0.035 0.000 0.890 165 L HN 0.300 nan 8.230 nan 0.000 0.435 166 P HA -0.163 nan 4.420 nan 0.000 0.215 166 P C 1.890 179.235 177.300 0.075 0.000 1.157 166 P CA 1.123 64.271 63.100 0.080 0.000 0.863 166 P CB -0.085 31.674 31.700 0.100 0.000 0.787 167 L N -0.884 120.387 121.223 0.080 0.000 2.017 167 L HA -0.133 4.209 4.340 0.003 0.000 0.208 167 L C 2.238 179.239 176.870 0.218 0.000 1.073 167 L CA 1.711 56.601 54.840 0.082 0.000 0.745 167 L CB -1.411 40.731 42.059 0.138 0.000 0.894 167 L HN -0.103 nan 8.230 nan 0.000 0.432 168 L N -1.115 120.233 121.223 0.208 0.000 1.989 168 L HA -0.282 4.060 4.340 0.003 0.000 0.211 168 L C 2.359 179.350 176.870 0.203 0.000 1.071 168 L CA 2.280 57.257 54.840 0.229 0.000 0.749 168 L CB -0.662 41.412 42.059 0.026 0.000 0.890 168 L HN 0.354 nan 8.230 nan 0.000 0.431 169 T N -1.916 112.709 114.554 0.117 0.000 2.699 169 T HA -0.306 4.046 4.350 0.003 0.000 0.268 169 T C 1.686 176.436 174.700 0.084 0.000 1.036 169 T CA 1.878 64.030 62.100 0.087 0.000 1.147 169 T CB -0.400 68.513 68.868 0.074 0.000 0.862 169 T HN 0.502 nan 8.240 nan 0.000 0.446 170 H N 0.144 119.198 119.070 -0.027 0.000 2.321 170 H HA -0.016 4.542 4.556 0.003 0.000 0.300 170 H C 1.836 177.060 175.328 -0.174 0.000 1.087 170 H CA 1.490 57.464 56.048 -0.125 0.000 1.319 170 H CB -0.534 29.081 29.762 -0.245 0.000 1.379 170 H HN 0.321 nan 8.280 nan 0.000 0.501 171 F N 0.394 120.323 119.950 -0.035 0.000 2.126 171 F HA -0.149 4.380 4.527 0.003 0.000 0.299 171 F C 2.744 178.437 175.800 -0.178 0.000 1.096 171 F CA 1.301 59.227 58.000 -0.124 0.000 1.255 171 F CB -0.950 38.114 39.000 0.105 0.000 0.997 171 F HN 0.352 nan 8.300 nan 0.000 0.479 172 A N -0.282 122.593 122.820 0.091 0.000 1.898 172 A HA -0.162 4.160 4.320 0.003 0.000 0.216 172 A C 1.925 179.431 177.584 -0.131 0.000 1.181 172 A CA 1.924 53.964 52.037 0.004 0.000 0.620 172 A CB -0.803 18.215 19.000 0.031 0.000 0.819 172 A HN 0.272 nan 8.150 nan 0.000 0.442 173 D N 0.370 120.652 120.400 -0.196 0.000 2.117 173 D HA -0.147 4.495 4.640 0.003 0.000 0.197 173 D C 1.925 177.841 176.300 -0.640 0.000 0.987 173 D CA 1.683 55.490 54.000 -0.320 0.000 0.829 173 D CB -0.434 40.259 40.800 -0.178 0.000 0.961 173 D HN 0.698 nan 8.370 nan 0.000 0.460 174 I N -1.309 118.804 120.570 -0.761 0.000 2.493 174 I HA -0.135 4.037 4.170 0.003 0.000 0.254 174 I C 1.551 177.333 176.117 -0.557 0.000 1.160 174 I CA 1.122 61.866 61.300 -0.927 0.000 1.445 174 I CB -0.353 36.806 38.000 -1.402 0.000 1.086 174 I HN -0.199 nan 8.210 nan 0.000 0.433 175 N N 1.183 119.657 118.700 -0.377 0.000 2.171 175 N HA -0.100 4.642 4.740 0.003 0.000 0.184 175 N C 1.829 177.225 175.510 -0.191 0.000 1.021 175 N CA 1.844 54.758 53.050 -0.226 0.000 0.854 175 N CB -0.330 38.093 38.487 -0.107 0.000 0.994 175 N HN 0.280 nan 8.380 nan 0.000 0.426 176 T N 0.401 114.848 114.554 -0.179 0.000 2.652 176 T HA -0.154 4.198 4.350 0.003 0.000 0.267 176 T C 1.546 176.161 174.700 -0.142 0.000 1.039 176 T CA 1.053 63.075 62.100 -0.130 0.000 1.153 176 T CB -0.506 68.299 68.868 -0.105 0.000 0.863 176 T HN 0.211 nan 8.240 nan 0.000 0.428 177 F N 1.490 121.210 119.950 -0.383 0.000 2.120 177 F HA -0.108 4.421 4.527 0.003 0.000 0.300 177 F C 2.215 177.879 175.800 -0.225 0.000 1.095 177 F CA 1.417 59.202 58.000 -0.359 0.000 1.249 177 F CB -0.500 38.060 39.000 -0.733 0.000 0.995 177 F HN 0.117 nan 8.300 nan 0.000 0.480 178 M N -0.969 118.379 119.600 -0.420 0.000 2.175 178 M HA -0.168 4.314 4.480 0.003 0.000 0.264 178 M C 2.070 178.152 176.300 -0.364 0.000 1.063 178 M CA 1.253 56.284 55.300 -0.448 0.000 1.119 178 M CB -0.440 32.001 32.600 -0.265 0.000 1.377 178 M HN 0.049 nan 8.290 nan 0.000 0.415 179 V N 1.194 120.951 119.914 -0.262 0.000 2.358 179 V HA -0.271 3.851 4.120 0.003 0.000 0.246 179 V C 2.465 178.440 176.094 -0.198 0.000 1.047 179 V CA 2.025 64.205 62.300 -0.201 0.000 1.035 179 V CB -0.941 30.799 31.823 -0.139 0.000 0.658 179 V HN 0.603 nan 8.190 nan 0.000 0.452 180 Q N -0.881 118.798 119.800 -0.201 0.000 2.224 180 Q HA -0.219 4.123 4.340 0.003 0.000 0.203 180 Q C 1.975 177.836 176.000 -0.232 0.000 0.970 180 Q CA 1.157 56.860 55.803 -0.166 0.000 0.865 180 Q CB -0.336 28.345 28.738 -0.096 0.000 0.922 180 Q HN 0.482 nan 8.270 nan 0.000 0.445 181 Q N 0.904 120.485 119.800 -0.365 0.000 2.187 181 Q HA 0.082 4.424 4.340 0.003 0.000 0.199 181 Q C 2.095 177.936 176.000 -0.266 0.000 0.957 181 Q CA 0.824 56.395 55.803 -0.386 0.000 0.857 181 Q CB -0.016 28.353 28.738 -0.616 0.000 0.929 181 Q HN 0.503 nan 8.270 nan 0.000 0.453 182 I N 0.212 120.631 120.570 -0.252 0.000 2.394 182 I HA -0.223 3.949 4.170 0.003 0.000 0.251 182 I C 1.990 178.084 176.117 -0.037 0.000 1.136 182 I CA 0.642 61.851 61.300 -0.151 0.000 1.425 182 I CB -0.098 37.790 38.000 -0.187 0.000 1.079 182 I HN 0.119 nan 8.210 nan 0.000 0.425 183 I N 0.675 121.177 120.570 -0.112 0.000 2.162 183 I HA -0.273 3.898 4.170 0.003 0.000 0.238 183 I C 2.377 178.421 176.117 -0.122 0.000 1.076 183 I CA 1.376 62.614 61.300 -0.104 0.000 1.353 183 I CB -0.414 37.534 38.000 -0.086 0.000 1.063 183 I HN 0.048 nan 8.210 nan 0.000 0.408 184 K N 0.387 120.665 120.400 -0.203 0.000 2.173 184 K HA -0.266 4.056 4.320 0.003 0.000 0.207 184 K C 2.007 178.402 176.600 -0.343 0.000 1.046 184 K CA 1.882 57.934 56.287 -0.390 0.000 0.929 184 K CB -0.437 31.660 32.500 -0.671 0.000 0.720 184 K HN 0.223 nan 8.250 nan 0.000 0.453 185 F N 1.956 121.736 119.950 -0.284 0.000 2.075 185 F HA -0.249 4.280 4.527 0.003 0.000 0.297 185 F C 2.443 178.206 175.800 -0.062 0.000 1.113 185 F CA 2.125 60.102 58.000 -0.038 0.000 1.218 185 F CB -1.022 37.913 39.000 -0.108 0.000 0.984 185 F HN 0.088 nan 8.300 nan 0.000 0.472 186 T N -1.370 112.945 114.554 -0.397 0.000 2.881 186 T HA -0.180 4.172 4.350 0.003 0.000 0.270 186 T C 1.814 176.376 174.700 -0.229 0.000 1.068 186 T CA 1.292 62.987 62.100 -0.674 0.000 1.131 186 T CB -0.589 67.622 68.868 -1.096 0.000 0.871 186 T HN 0.301 nan 8.240 nan 0.000 0.479 187 K N 1.171 121.531 120.400 -0.066 0.000 2.280 187 K HA -0.046 4.276 4.320 0.003 0.000 0.202 187 K C 0.986 177.615 176.600 0.048 0.000 1.047 187 K CA 1.180 57.504 56.287 0.062 0.000 0.942 187 K CB -0.295 32.218 32.500 0.021 0.000 0.739 187 K HN 0.393 nan 8.250 nan 0.000 0.457 188 D N 0.549 120.949 120.400 0.001 0.000 2.319 188 D HA 0.096 4.738 4.640 0.003 0.000 0.230 188 D C -0.328 175.956 176.300 -0.027 0.000 1.094 188 D CA 0.292 54.307 54.000 0.026 0.000 0.856 188 D CB 0.035 40.888 40.800 0.088 0.000 0.915 188 D HN 0.040 nan 8.370 nan 0.000 0.517 189 L N 0.527 121.735 121.223 -0.026 0.000 2.337 189 L HA 0.298 4.640 4.340 0.003 0.000 0.269 189 L C -1.571 175.377 176.870 0.129 0.000 1.018 189 L CA -1.755 53.101 54.840 0.027 0.000 0.876 189 L CB 2.032 44.083 42.059 -0.013 0.000 1.236 189 L HN -0.247 nan 8.230 nan 0.000 0.436 190 P HA -0.226 nan 4.420 nan 0.000 0.216 190 P C 1.763 179.117 177.300 0.090 0.000 1.157 190 P CA 1.477 64.618 63.100 0.070 0.000 0.880 190 P CB 0.293 32.018 31.700 0.041 0.000 0.791 191 L N -3.038 118.250 121.223 0.109 0.000 2.081 191 L HA -0.218 4.124 4.340 0.003 0.000 0.212 191 L C 2.379 179.396 176.870 0.244 0.000 1.080 191 L CA 1.452 56.356 54.840 0.106 0.000 0.754 191 L CB -0.771 41.307 42.059 0.032 0.000 0.893 191 L HN -0.008 nan 8.230 nan 0.000 0.433 192 F N 0.678 120.755 119.950 0.211 0.000 2.059 192 F HA -0.060 4.469 4.527 0.003 0.000 0.289 192 F C 2.652 178.501 175.800 0.082 0.000 1.128 192 F CA 1.155 59.279 58.000 0.206 0.000 1.181 192 F CB -0.304 38.730 39.000 0.056 0.000 1.012 192 F HN -0.209 nan 8.300 nan 0.000 0.473 193 R N -0.057 120.432 120.500 -0.019 0.000 2.355 193 R HA -0.120 4.222 4.340 0.003 0.000 0.219 193 R C 1.922 178.143 176.300 -0.132 0.000 1.107 193 R CA 0.918 56.936 56.100 -0.137 0.000 1.021 193 R CB -0.850 29.466 30.300 0.026 0.000 0.852 193 R HN 0.229 nan 8.270 nan 0.000 0.475 194 S N 0.245 115.892 115.700 -0.089 0.000 2.631 194 S HA 0.183 4.655 4.470 0.003 0.000 0.217 194 S C 0.538 175.085 174.600 -0.089 0.000 0.958 194 S CA -0.193 57.970 58.200 -0.061 0.000 0.920 194 S CB 0.100 63.289 63.200 -0.019 0.000 0.776 194 S HN 0.091 nan 8.310 nan 0.000 0.517 195 L N 0.878 122.000 121.223 -0.168 0.000 2.331 195 L HA 0.450 4.792 4.340 0.003 0.000 0.268 195 L C 0.635 177.412 176.870 -0.154 0.000 1.015 195 L CA -1.034 53.713 54.840 -0.155 0.000 0.807 195 L CB 0.901 42.840 42.059 -0.200 0.000 1.293 195 L HN -0.064 nan 8.230 nan 0.000 0.451 196 T N 0.633 115.123 114.554 -0.106 0.000 2.939 196 T HA -0.078 4.273 4.350 0.003 0.000 0.319 196 T C 0.934 175.568 174.700 -0.110 0.000 1.082 196 T CA -0.103 61.947 62.100 -0.083 0.000 1.133 196 T CB 0.505 69.341 68.868 -0.054 0.000 1.019 196 T HN 0.515 nan 8.240 nan 0.000 0.548 197 M N 2.585 122.134 119.600 -0.084 0.000 2.080 197 M HA -0.133 4.348 4.480 0.003 0.000 0.260 197 M C 2.216 178.478 176.300 -0.065 0.000 1.068 197 M CA 1.675 56.927 55.300 -0.080 0.000 1.109 197 M CB -0.538 32.032 32.600 -0.050 0.000 1.342 197 M HN 0.733 nan 8.290 nan 0.000 0.405 198 E N -1.345 118.828 120.200 -0.045 0.000 2.268 198 E HA -0.199 4.153 4.350 0.003 0.000 0.195 198 E C 1.243 177.826 176.600 -0.029 0.000 0.995 198 E CA 1.362 57.745 56.400 -0.028 0.000 0.836 198 E CB -0.729 28.959 29.700 -0.020 0.000 0.763 198 E HN 0.520 nan 8.360 nan 0.000 0.491 199 D N 1.605 121.975 120.400 -0.050 0.000 2.123 199 D HA -0.083 4.559 4.640 0.003 0.000 0.200 199 D C 2.074 178.342 176.300 -0.054 0.000 0.976 199 D CA 0.919 54.893 54.000 -0.044 0.000 0.831 199 D CB -0.115 40.651 40.800 -0.056 0.000 0.974 199 D HN 0.266 nan 8.370 nan 0.000 0.469 200 Q N -0.056 119.658 119.800 -0.144 0.000 2.181 200 Q HA -0.119 4.222 4.340 0.003 0.000 0.205 200 Q C 2.070 178.128 176.000 0.097 0.000 0.980 200 Q CA 0.651 56.363 55.803 -0.153 0.000 0.862 200 Q CB 0.156 28.686 28.738 -0.347 0.000 0.905 200 Q HN 0.334 nan 8.270 nan 0.000 0.429 201 I N 0.530 121.119 120.570 0.033 0.000 2.163 201 I HA -0.204 3.968 4.170 0.003 0.000 0.240 201 I C 2.181 178.323 176.117 0.042 0.000 1.081 201 I CA 1.263 62.588 61.300 0.041 0.000 1.353 201 I CB -1.286 36.722 38.000 0.013 0.000 1.054 201 I HN 0.086 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 -0.099 4.372 4.470 0.003 0.000 0.232 202 S C 2.094 176.716 174.600 0.036 0.000 1.025 202 S CA 1.122 59.337 58.200 0.026 0.000 0.993 202 S CB -0.335 62.877 63.200 0.021 0.000 0.808 202 S HN 0.382 nan 8.310 nan 0.000 0.478 203 L N -0.045 121.220 121.223 0.070 0.000 2.162 203 L HA 0.028 4.370 4.340 0.003 0.000 0.205 203 L C 2.194 179.078 176.870 0.023 0.000 1.086 203 L CA 0.445 55.327 54.840 0.069 0.000 0.778 203 L CB -0.377 41.779 42.059 0.162 0.000 0.928 203 L HN 0.257 nan 8.230 nan 0.000 0.446 204 L N 0.279 121.536 121.223 0.058 0.000 2.005 204 L HA -0.160 4.181 4.340 0.003 0.000 0.207 204 L C 2.490 179.341 176.870 -0.031 0.000 1.072 204 L CA 1.791 56.626 54.840 -0.008 0.000 0.744 204 L CB -0.575 41.506 42.059 0.037 0.000 0.895 204 L HN 0.087 nan 8.230 nan 0.000 0.433 205 K N -1.070 119.325 120.400 -0.009 0.000 2.152 205 K HA -0.134 4.188 4.320 0.003 0.000 0.206 205 K C 1.879 178.459 176.600 -0.032 0.000 1.048 205 K CA 1.202 57.477 56.287 -0.020 0.000 0.933 205 K CB -0.526 31.971 32.500 -0.005 0.000 0.721 205 K HN 0.497 nan 8.250 nan 0.000 0.447 206 G N 0.112 108.895 108.800 -0.027 0.000 2.539 206 G HA2 -0.008 3.954 3.960 0.003 0.000 0.215 206 G HA3 -0.008 3.954 3.960 0.003 0.000 0.215 206 G C 1.147 176.010 174.900 -0.061 0.000 1.141 206 G CA 0.585 45.664 45.100 -0.035 0.000 0.806 206 G HN 0.322 nan 8.290 nan 0.000 0.533 207 A N -0.409 122.365 122.820 -0.077 0.000 2.551 207 A HA 0.751 5.073 4.320 0.003 0.000 0.252 207 A C 2.078 179.589 177.584 -0.121 0.000 1.199 207 A CA 1.157 53.135 52.037 -0.098 0.000 0.972 207 A CB 0.032 18.977 19.000 -0.092 0.000 1.153 207 A HN 0.456 nan 8.150 nan 0.000 0.559 208 A N 0.181 122.926 122.820 -0.125 0.000 1.859 208 A HA -0.088 4.233 4.320 0.003 0.000 0.217 208 A C 2.042 179.517 177.584 -0.181 0.000 1.198 208 A CA 2.231 54.182 52.037 -0.143 0.000 0.629 208 A CB -1.001 17.922 19.000 -0.128 0.000 0.830 208 A HN 0.540 nan 8.150 nan 0.000 0.446 209 V N -0.037 119.742 119.914 -0.226 0.000 2.332 209 V HA -0.296 3.826 4.120 0.003 0.000 0.248 209 V C 2.432 178.392 176.094 -0.223 0.000 1.055 209 V CA 2.424 64.527 62.300 -0.329 0.000 1.038 209 V CB -0.950 30.538 31.823 -0.558 0.000 0.651 209 V HN 0.653 nan 8.190 nan 0.000 0.450 210 E N -0.175 119.920 120.200 -0.175 0.000 2.077 210 E HA -0.196 4.156 4.350 0.003 0.000 0.193 210 E C 2.155 178.706 176.600 -0.082 0.000 0.989 210 E CA 1.505 57.824 56.400 -0.134 0.000 0.800 210 E CB -0.195 29.426 29.700 -0.131 0.000 0.746 210 E HN 0.566 nan 8.360 nan 0.000 0.452 211 I N 0.886 121.402 120.570 -0.089 0.000 2.315 211 I HA -0.241 3.931 4.170 0.003 0.000 0.248 211 I C 2.475 178.549 176.117 -0.072 0.000 1.117 211 I CA 0.544 61.807 61.300 -0.062 0.000 1.404 211 I CB -0.128 37.817 38.000 -0.091 0.000 1.071 211 I HN 0.173 nan 8.210 nan 0.000 0.419 212 L N 0.402 121.538 121.223 -0.144 0.000 1.989 212 L HA -0.297 4.045 4.340 0.003 0.000 0.211 212 L C 2.826 179.626 176.870 -0.116 0.000 1.071 212 L CA 1.804 56.531 54.840 -0.189 0.000 0.749 212 L CB -0.563 41.302 42.059 -0.322 0.000 0.890 212 L HN 0.308 nan 8.230 nan 0.000 0.431 213 H N -0.191 118.897 119.070 0.031 0.000 2.389 213 H HA -0.115 4.443 4.556 0.003 0.000 0.299 213 H C 2.389 177.884 175.328 0.278 0.000 1.081 213 H CA 2.007 58.154 56.048 0.166 0.000 1.345 213 H CB -0.170 29.554 29.762 -0.064 0.000 1.393 213 H HN 0.456 nan 8.280 nan 0.000 0.520 214 I N 0.999 121.750 120.570 0.303 0.000 2.361 214 I HA -0.248 3.924 4.170 0.003 0.000 0.251 214 I C 2.491 178.743 176.117 0.226 0.000 1.133 214 I CA 1.466 62.967 61.300 0.335 0.000 1.413 214 I CB -0.163 37.996 38.000 0.265 0.000 1.073 214 I HN 0.231 nan 8.210 nan 0.000 0.424 215 S N 0.770 116.579 115.700 0.181 0.000 2.406 215 S HA -0.075 4.396 4.470 0.003 0.000 0.224 215 S C 1.902 176.668 174.600 0.277 0.000 1.030 215 S CA 0.220 58.535 58.200 0.192 0.000 0.958 215 S CB -0.690 62.618 63.200 0.180 0.000 0.811 215 S HN 0.328 nan 8.310 nan 0.000 0.489 216 L N 3.237 124.679 121.223 0.365 0.000 2.131 216 L HA 0.005 4.346 4.340 0.003 0.000 0.210 216 L C 2.071 179.081 176.870 0.233 0.000 1.092 216 L CA 1.617 56.656 54.840 0.331 0.000 0.759 216 L CB -1.144 41.151 42.059 0.392 0.000 0.903 216 L HN 0.432 nan 8.230 nan 0.000 0.435 217 N N -0.849 118.092 118.700 0.403 0.000 2.334 217 N HA -0.239 4.503 4.740 0.003 0.000 0.187 217 N C 1.540 177.121 175.510 0.118 0.000 1.016 217 N CA 1.710 55.008 53.050 0.413 0.000 0.879 217 N CB 0.025 38.705 38.487 0.320 0.000 0.965 217 N HN 0.677 nan 8.380 nan 0.000 0.438 218 T N -2.559 111.901 114.554 -0.157 0.000 3.051 218 T HA -0.072 4.280 4.350 0.003 0.000 0.269 218 T C 1.775 176.377 174.700 -0.163 0.000 1.127 218 T CA 1.548 63.511 62.100 -0.227 0.000 1.107 218 T CB -0.428 68.236 68.868 -0.340 0.000 0.898 218 T HN 0.285 nan 8.240 nan 0.000 0.517 219 T N -1.935 112.509 114.554 -0.183 0.000 3.044 219 T HA 0.301 4.652 4.350 0.003 0.000 0.250 219 T C 0.224 174.955 174.700 0.052 0.000 1.081 219 T CA -0.755 61.294 62.100 -0.086 0.000 1.040 219 T CB -0.594 68.177 68.868 -0.163 0.000 0.962 219 T HN 0.312 nan 8.240 nan 0.000 0.506 220 F N 2.513 122.341 119.950 -0.203 0.000 2.495 220 F HA 0.494 5.022 4.527 0.002 0.000 0.365 220 F C 0.075 175.769 175.800 -0.176 0.000 1.090 220 F CA -1.948 55.776 58.000 -0.460 0.000 1.235 220 F CB 0.480 39.136 39.000 -0.572 0.000 1.119 220 F HN 0.223 nan 8.300 nan 0.000 0.562 221 C N 8.498 127.279 119.300 -0.864 0.000 2.319 221 C HA 0.404 4.866 4.460 0.003 0.000 0.323 221 C C 1.254 175.715 174.990 -0.881 0.000 1.277 221 C CA -0.847 57.827 59.018 -0.573 0.000 1.517 221 C CB -0.665 27.000 27.740 -0.124 0.000 2.206 221 C HN 1.069 nan 8.230 nan 0.000 0.486 222 L N 3.282 124.177 121.223 -0.547 0.000 2.056 222 L HA -0.122 4.219 4.340 0.003 0.000 0.207 222 L C 2.744 179.491 176.870 -0.205 0.000 1.078 222 L CA 1.582 56.214 54.840 -0.347 0.000 0.749 222 L CB -0.472 41.515 42.059 -0.121 0.000 0.901 222 L HN 0.872 nan 8.230 nan 0.000 0.433 223 Q N -0.313 119.395 119.800 -0.153 0.000 2.234 223 Q HA -0.224 4.117 4.340 0.003 0.000 0.206 223 Q C 1.709 177.668 176.000 -0.068 0.000 0.980 223 Q CA 2.152 57.903 55.803 -0.087 0.000 0.869 223 Q CB 0.106 28.796 28.738 -0.081 0.000 0.912 223 Q HN 0.612 nan 8.270 nan 0.000 0.436 224 T N -4.865 109.630 114.554 -0.098 0.000 2.975 224 T HA 0.190 4.542 4.350 0.003 0.000 0.257 224 T C 0.017 174.678 174.700 -0.065 0.000 1.003 224 T CA 0.278 62.361 62.100 -0.028 0.000 0.932 224 T CB 0.311 69.222 68.868 0.072 0.000 1.087 224 T HN 0.416 nan 8.240 nan 0.000 0.512 225 E N 0.836 120.880 120.200 -0.260 0.000 2.791 225 E HA -0.174 4.178 4.350 0.003 0.000 0.271 225 E C -0.534 176.007 176.600 -0.098 0.000 1.044 225 E CA 0.369 56.630 56.400 -0.231 0.000 0.814 225 E CB -2.084 27.692 29.700 0.126 0.000 1.400 225 E HN 0.744 nan 8.360 nan 0.000 0.423 226 N N -0.561 117.983 118.700 -0.260 0.000 2.443 226 N HA 0.514 5.255 4.740 0.003 0.000 0.293 226 N C -0.713 174.567 175.510 -0.384 0.000 1.159 226 N CA -0.627 52.295 53.050 -0.213 0.000 0.904 226 N CB 0.702 38.964 38.487 -0.376 0.000 1.214 226 N HN -0.126 nan 8.380 nan 0.000 0.513 227 F N 1.540 121.390 119.950 -0.166 0.000 2.404 227 F HA 0.383 4.912 4.527 0.003 0.000 0.354 227 F C -0.547 175.118 175.800 -0.225 0.000 1.122 227 F CA -0.418 57.566 58.000 -0.027 0.000 1.080 227 F CB 0.465 39.536 39.000 0.119 0.000 1.131 227 F HN 0.304 nan 8.300 nan 0.000 0.471 228 F N 2.931 123.007 119.950 0.210 0.000 2.325 228 F HA 0.390 4.918 4.527 0.003 0.000 0.369 228 F C -0.406 175.480 175.800 0.144 0.000 1.095 228 F CA -0.729 57.364 58.000 0.155 0.000 1.082 228 F CB 0.909 39.925 39.000 0.026 0.000 1.289 228 F HN 0.279 nan 8.300 nan 0.000 0.462 229 C N 3.511 123.022 119.300 0.352 0.000 2.294 229 C HA 0.725 5.187 4.460 0.003 0.000 0.319 229 C C 1.041 176.168 174.990 0.228 0.000 1.164 229 C CA -0.541 58.641 59.018 0.273 0.000 1.497 229 C CB -0.291 27.684 27.740 0.392 0.000 2.061 229 C HN 1.199 nan 8.230 nan 0.000 0.438 230 G N 5.608 114.514 108.800 0.176 0.000 2.574 230 G HA2 -0.226 3.735 3.960 0.003 0.000 0.286 230 G HA3 -0.226 3.735 3.960 0.003 0.000 0.286 230 G C -1.599 173.406 174.900 0.175 0.000 1.212 230 G CA 0.274 45.467 45.100 0.154 0.000 0.979 230 G HN 0.404 nan 8.290 nan 0.000 0.557 231 P HA 0.215 nan 4.420 nan 0.000 0.234 231 P C 0.752 178.079 177.300 0.045 0.000 1.167 231 P CA 0.627 63.843 63.100 0.193 0.000 0.763 231 P CB -0.010 31.900 31.700 0.350 0.000 0.835 232 L N -1.174 120.008 121.223 -0.068 0.000 2.399 232 L HA 0.413 4.755 4.340 0.003 0.000 0.265 232 L C 0.169 176.967 176.870 -0.121 0.000 1.089 232 L CA -0.946 53.717 54.840 -0.294 0.000 0.802 232 L CB 1.349 43.138 42.059 -0.449 0.000 1.180 232 L HN -0.123 nan 8.230 nan 0.000 0.454 233 C N 2.000 121.104 119.300 -0.326 0.000 2.547 233 C HA 0.458 4.919 4.460 0.003 0.000 0.327 233 C C -0.680 174.107 174.990 -0.339 0.000 1.076 233 C CA -0.633 58.203 59.018 -0.302 0.000 1.390 233 C CB -0.563 27.165 27.740 -0.021 0.000 1.918 233 C HN 0.600 nan 8.230 nan 0.000 0.438 234 Y N 4.621 124.878 120.300 -0.072 0.000 2.383 234 Y HA 0.466 5.018 4.550 0.003 0.000 0.344 234 Y C 0.894 176.874 175.900 0.133 0.000 0.986 234 Y CA 0.075 58.216 58.100 0.067 0.000 1.175 234 Y CB 0.813 39.357 38.460 0.140 0.000 1.152 234 Y HN 0.521 nan 8.280 nan 0.000 0.511 235 K N 2.413 122.970 120.400 0.261 0.000 2.168 235 K HA 0.353 4.675 4.320 0.003 0.000 0.239 235 K C 0.504 177.272 176.600 0.279 0.000 0.999 235 K CA -0.783 55.647 56.287 0.238 0.000 0.900 235 K CB 1.188 33.797 32.500 0.183 0.000 1.111 235 K HN 0.611 nan 8.250 nan 0.000 0.452 236 M N 0.745 120.487 119.600 0.237 0.000 2.175 236 M HA -0.125 4.357 4.480 0.003 0.000 0.264 236 M C 1.480 177.898 176.300 0.197 0.000 1.063 236 M CA 1.645 57.057 55.300 0.186 0.000 1.119 236 M CB -0.284 32.400 32.600 0.139 0.000 1.377 236 M HN 0.594 nan 8.290 nan 0.000 0.415 237 E N 0.895 121.225 120.200 0.216 0.000 2.048 237 E HA -0.242 4.110 4.350 0.003 0.000 0.202 237 E C 1.742 178.510 176.600 0.279 0.000 1.021 237 E CA 1.901 58.439 56.400 0.229 0.000 0.825 237 E CB -0.402 29.415 29.700 0.194 0.000 0.756 237 E HN 0.462 nan 8.360 nan 0.000 0.454 238 D N 0.171 120.761 120.400 0.317 0.000 2.157 238 D HA -0.286 4.356 4.640 0.003 0.000 0.191 238 D C 1.883 178.446 176.300 0.439 0.000 1.004 238 D CA 1.735 55.997 54.000 0.437 0.000 0.854 238 D CB -0.455 40.640 40.800 0.492 0.000 0.936 238 D HN 0.280 nan 8.370 nan 0.000 0.446 239 A N 0.938 123.917 122.820 0.266 0.000 1.877 239 A HA -0.141 4.181 4.320 0.003 0.000 0.216 239 A C 2.577 180.290 177.584 0.215 0.000 1.186 239 A CA 2.371 54.440 52.037 0.052 0.000 0.620 239 A CB -0.941 17.987 19.000 -0.120 0.000 0.822 239 A HN 0.250 nan 8.150 nan 0.000 0.443 240 V N -1.859 118.190 119.914 0.224 0.000 2.295 240 V HA -0.275 3.847 4.120 0.003 0.000 0.246 240 V C 2.369 178.593 176.094 0.218 0.000 1.049 240 V CA 2.901 65.341 62.300 0.235 0.000 1.024 240 V CB -1.365 30.626 31.823 0.281 0.000 0.648 240 V HN 0.697 nan 8.190 nan 0.000 0.447 241 H N 1.593 120.756 119.070 0.155 0.000 2.421 241 H HA 0.059 4.617 4.556 0.003 0.000 0.298 241 H C 2.104 177.501 175.328 0.115 0.000 1.087 241 H CA 1.895 58.027 56.048 0.141 0.000 1.330 241 H CB -0.512 29.343 29.762 0.154 0.000 1.388 241 H HN 0.558 nan 8.280 nan 0.000 0.526 242 A N -1.148 121.696 122.820 0.040 0.000 2.067 242 A HA 0.204 4.526 4.320 0.003 0.000 0.219 242 A C 2.230 179.636 177.584 -0.297 0.000 1.158 242 A CA 1.413 53.404 52.037 -0.076 0.000 0.661 242 A CB -0.556 18.527 19.000 0.138 0.000 0.801 242 A HN 0.798 nan 8.150 nan 0.000 0.452 243 G N -2.758 105.896 108.800 -0.242 0.000 2.336 243 G HA2 -0.127 3.835 3.960 0.003 0.000 0.194 243 G HA3 -0.127 3.835 3.960 0.003 0.000 0.194 243 G C 0.119 174.834 174.900 -0.308 0.000 0.999 243 G CA -0.199 44.718 45.100 -0.305 0.000 0.669 243 G HN 0.314 nan 8.290 nan 0.000 0.482 244 F N 2.220 122.140 119.950 -0.050 0.000 2.496 244 F HA 0.442 4.971 4.527 0.003 0.000 0.344 244 F C 1.388 177.228 175.800 0.067 0.000 1.155 244 F CA -0.027 57.964 58.000 -0.014 0.000 1.302 244 F CB 0.450 39.443 39.000 -0.011 0.000 1.159 244 F HN 0.020 nan 8.300 nan 0.000 0.595 245 Q N 0.946 120.927 119.800 0.302 0.000 2.330 245 Q HA -0.086 4.255 4.340 0.003 0.000 0.279 245 Q C 0.552 176.716 176.000 0.273 0.000 1.024 245 Q CA 0.042 55.993 55.803 0.247 0.000 0.900 245 Q CB 0.499 29.360 28.738 0.206 0.000 1.221 245 Q HN 0.769 nan 8.270 nan 0.000 0.396 246 Y N 3.063 123.432 120.300 0.114 0.000 2.145 246 Y HA -0.260 4.291 4.550 0.003 0.000 0.286 246 Y C 1.816 177.744 175.900 0.047 0.000 1.145 246 Y CA 1.896 60.041 58.100 0.075 0.000 1.148 246 Y CB 0.372 38.867 38.460 0.057 0.000 0.981 246 Y HN 0.693 nan 8.280 nan 0.000 0.507 247 E N -0.238 120.078 120.200 0.193 0.000 2.070 247 E HA -0.274 4.077 4.350 0.003 0.000 0.197 247 E C 2.114 178.713 176.600 -0.002 0.000 1.004 247 E CA 1.688 58.138 56.400 0.083 0.000 0.805 247 E CB -1.017 28.756 29.700 0.121 0.000 0.744 247 E HN 0.566 nan 8.360 nan 0.000 0.451 248 F N 1.636 121.540 119.950 -0.077 0.000 2.102 248 F HA -0.196 4.333 4.527 0.003 0.000 0.298 248 F C 2.067 177.769 175.800 -0.163 0.000 1.105 248 F CA 1.035 58.973 58.000 -0.104 0.000 1.239 248 F CB -0.307 38.656 39.000 -0.063 0.000 0.991 248 F HN -0.065 nan 8.300 nan 0.000 0.474 249 L N 0.743 121.712 121.223 -0.424 0.000 2.083 249 L HA -0.200 4.142 4.340 0.003 0.000 0.209 249 L C 2.499 179.076 176.870 -0.488 0.000 1.083 249 L CA 1.791 56.303 54.840 -0.547 0.000 0.752 249 L CB -1.641 40.225 42.059 -0.321 0.000 0.899 249 L HN 0.348 nan 8.230 nan 0.000 0.433 250 E N -0.480 119.414 120.200 -0.510 0.000 2.110 250 E HA -0.212 4.139 4.350 0.003 0.000 0.193 250 E C 2.269 178.506 176.600 -0.604 0.000 0.988 250 E CA 1.500 57.569 56.400 -0.551 0.000 0.804 250 E CB 0.244 29.612 29.700 -0.553 0.000 0.745 250 E HN 0.474 nan 8.360 nan 0.000 0.458 251 S N 0.072 115.496 115.700 -0.460 0.000 2.423 251 S HA -0.074 4.398 4.470 0.003 0.000 0.231 251 S C 1.989 176.445 174.600 -0.241 0.000 1.014 251 S CA 0.513 58.513 58.200 -0.332 0.000 0.965 251 S CB -0.226 62.859 63.200 -0.191 0.000 0.785 251 S HN 0.259 nan 8.310 nan 0.000 0.495 252 I N 0.814 121.174 120.570 -0.351 0.000 2.333 252 I HA -0.015 4.157 4.170 0.003 0.000 0.246 252 I C 2.478 178.602 176.117 0.012 0.000 1.106 252 I CA 0.865 62.020 61.300 -0.243 0.000 1.411 252 I CB -0.304 37.428 38.000 -0.445 0.000 1.082 252 I HN 0.344 nan 8.210 nan 0.000 0.420 253 L N 0.362 121.548 121.223 -0.061 0.000 2.191 253 L HA -0.255 4.087 4.340 0.003 0.000 0.212 253 L C 2.483 179.401 176.870 0.081 0.000 1.103 253 L CA 1.667 56.515 54.840 0.013 0.000 0.769 253 L CB -0.484 41.601 42.059 0.043 0.000 0.908 253 L HN 0.383 nan 8.230 nan 0.000 0.438 254 H N -1.537 117.503 119.070 -0.051 0.000 2.299 254 H HA -0.241 4.317 4.556 0.004 0.000 0.302 254 H C 2.046 177.337 175.328 -0.062 0.000 1.078 254 H CA 1.526 57.549 56.048 -0.042 0.000 1.323 254 H CB -0.092 29.654 29.762 -0.028 0.000 1.381 254 H HN 0.358 nan 8.280 nan 0.000 0.498 255 F N 1.669 121.593 119.950 -0.044 0.000 2.065 255 F HA -0.304 4.224 4.527 0.003 0.000 0.298 255 F C 2.511 178.161 175.800 -0.250 0.000 1.112 255 F CA 1.717 59.612 58.000 -0.175 0.000 1.212 255 F CB -0.553 38.273 39.000 -0.289 0.000 0.975 255 F HN 0.238 nan 8.300 nan 0.000 0.476 256 H N 0.362 119.210 119.070 -0.370 0.000 2.353 256 H HA -0.100 4.458 4.556 0.003 0.000 0.300 256 H C 2.246 177.221 175.328 -0.588 0.000 1.090 256 H CA 1.713 57.357 56.048 -0.673 0.000 1.327 256 H CB -0.249 28.884 29.762 -1.048 0.000 1.383 256 H HN 0.365 nan 8.280 nan 0.000 0.508 257 K N 0.680 120.922 120.400 -0.263 0.000 2.057 257 K HA -0.116 4.206 4.320 0.003 0.000 0.207 257 K C 1.933 178.492 176.600 -0.068 0.000 1.049 257 K CA 1.122 57.445 56.287 0.060 0.000 0.931 257 K CB -0.041 32.521 32.500 0.102 0.000 0.714 257 K HN 0.394 nan 8.250 nan 0.000 0.440 258 N N 0.929 119.521 118.700 -0.181 0.000 2.022 258 N HA -0.183 4.559 4.740 0.003 0.000 0.194 258 N C 1.767 177.117 175.510 -0.266 0.000 1.057 258 N CA 0.781 53.707 53.050 -0.207 0.000 0.849 258 N CB -0.189 38.172 38.487 -0.211 0.000 1.044 258 N HN -0.031 nan 8.380 nan 0.000 0.424 259 L N 1.852 122.809 121.223 -0.443 0.000 2.089 259 L HA -0.191 4.150 4.340 0.003 0.000 0.213 259 L C 1.976 178.708 176.870 -0.230 0.000 1.079 259 L CA 1.781 56.371 54.840 -0.416 0.000 0.758 259 L CB -0.399 41.242 42.059 -0.696 0.000 0.891 259 L HN 0.032 nan 8.230 nan 0.000 0.433 260 K N -0.540 119.776 120.400 -0.140 0.000 2.288 260 K HA 0.044 4.366 4.320 0.003 0.000 0.201 260 K C 1.943 178.400 176.600 -0.239 0.000 1.048 260 K CA 1.094 57.360 56.287 -0.035 0.000 0.956 260 K CB -0.636 31.974 32.500 0.183 0.000 0.746 260 K HN 0.398 nan 8.250 nan 0.000 0.461 261 G N 0.296 108.943 108.800 -0.256 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 1.204 175.797 174.900 -0.513 0.000 1.143 261 G CA 0.489 45.363 45.100 -0.377 0.000 0.784 261 G HN 0.288 nan 8.290 nan 0.000 0.541 262 L N 0.196 121.228 121.223 -0.319 0.000 2.549 262 L HA 0.040 4.382 4.340 0.003 0.000 0.229 262 L C 0.519 177.310 176.870 -0.131 0.000 1.158 262 L CA 0.071 54.792 54.840 -0.197 0.000 0.842 262 L CB -0.738 41.224 42.059 -0.161 0.000 0.952 262 L HN 0.350 nan 8.230 nan 0.000 0.452 263 H N -0.087 118.952 119.070 -0.052 0.000 2.506 263 H HA -0.137 4.420 4.556 0.002 0.000 0.323 263 H C 0.360 175.644 175.328 -0.073 0.000 1.076 263 H CA 0.342 56.370 56.048 -0.033 0.000 1.108 263 H CB -1.854 27.896 29.762 -0.020 0.000 1.569 263 H HN 0.315 nan 8.280 nan 0.000 0.399 264 L N 0.542 121.691 121.223 -0.124 0.000 2.472 264 L HA 0.088 4.430 4.340 0.003 0.000 0.260 264 L C 1.348 178.157 176.870 -0.102 0.000 1.209 264 L CA 0.176 54.858 54.840 -0.263 0.000 0.817 264 L CB 0.470 42.065 42.059 -0.773 0.000 1.106 264 L HN 0.281 nan 8.230 nan 0.000 0.479 265 Q N 0.315 120.088 119.800 -0.045 0.000 2.204 265 Q HA 0.147 4.488 4.340 0.003 0.000 0.254 265 Q C 0.481 176.565 176.000 0.139 0.000 0.981 265 Q CA -0.643 55.212 55.803 0.085 0.000 0.897 265 Q CB 1.729 30.534 28.738 0.112 0.000 1.273 265 Q HN 0.511 nan 8.270 nan 0.000 0.464 266 E N 0.892 121.190 120.200 0.164 0.000 2.114 266 E HA -0.219 4.132 4.350 0.003 0.000 0.199 266 E C -0.933 175.685 176.600 0.030 0.000 1.008 266 E CA 1.594 58.070 56.400 0.127 0.000 0.810 266 E CB -0.446 29.292 29.700 0.062 0.000 0.739 266 E HN 0.435 nan 8.360 nan 0.000 0.456 267 P HA -0.107 nan 4.420 nan 0.000 0.219 267 P C 0.388 177.570 177.300 -0.197 0.000 1.150 267 P CA 1.214 64.208 63.100 -0.177 0.000 0.814 267 P CB 0.078 31.548 31.700 -0.383 0.000 0.787 268 E N -2.069 118.056 120.200 -0.126 0.000 2.158 268 E HA -0.137 4.215 4.350 0.003 0.000 0.191 268 E C 1.627 178.185 176.600 -0.070 0.000 0.982 268 E CA 0.725 57.069 56.400 -0.093 0.000 0.823 268 E CB -0.464 29.196 29.700 -0.066 0.000 0.766 268 E HN 0.285 nan 8.360 nan 0.000 0.468 269 Y N 0.650 120.915 120.300 -0.058 0.000 2.109 269 Y HA -0.209 4.343 4.550 0.004 0.000 0.285 269 Y C 2.451 178.305 175.900 -0.076 0.000 1.131 269 Y CA 1.065 59.129 58.100 -0.059 0.000 1.121 269 Y CB -0.713 37.694 38.460 -0.088 0.000 0.987 269 Y HN -0.062 nan 8.280 nan 0.000 0.495 270 V N -0.009 119.923 119.914 0.030 0.000 2.490 270 V HA -0.231 3.891 4.120 0.003 0.000 0.250 270 V C 2.002 178.153 176.094 0.094 0.000 1.061 270 V CA 1.567 63.872 62.300 0.010 0.000 1.064 270 V CB -0.555 31.240 31.823 -0.046 0.000 0.670 270 V HN 0.465 nan 8.190 nan 0.000 0.461 271 L N -0.757 120.494 121.223 0.046 0.000 2.093 271 L HA -0.146 4.196 4.340 0.003 0.000 0.208 271 L C 2.563 179.484 176.870 0.086 0.000 1.085 271 L CA 2.271 57.145 54.840 0.058 0.000 0.755 271 L CB -0.308 41.751 42.059 0.001 0.000 0.904 271 L HN 0.423 nan 8.230 nan 0.000 0.435 272 M N -0.830 118.812 119.600 0.070 0.000 2.254 272 M HA -0.151 4.331 4.480 0.003 0.000 0.265 272 M C 2.246 178.605 176.300 0.098 0.000 1.066 272 M CA 1.688 57.029 55.300 0.068 0.000 1.123 272 M CB -0.021 32.608 32.600 0.048 0.000 1.388 272 M HN 0.243 nan 8.290 nan 0.000 0.425 273 A N 0.445 123.339 122.820 0.123 0.000 1.873 273 A HA -0.028 4.294 4.320 0.003 0.000 0.215 273 A C 2.283 179.945 177.584 0.130 0.000 1.186 273 A CA 1.801 53.912 52.037 0.123 0.000 0.616 273 A CB -1.176 17.907 19.000 0.138 0.000 0.823 273 A HN 0.631 nan 8.150 nan 0.000 0.442 274 A N -0.999 121.933 122.820 0.187 0.000 2.019 274 A HA -0.038 4.284 4.320 0.003 0.000 0.219 274 A C 2.177 179.923 177.584 0.271 0.000 1.164 274 A CA 2.093 54.271 52.037 0.235 0.000 0.644 274 A CB -1.080 18.109 19.000 0.316 0.000 0.805 274 A HN 0.444 nan 8.150 nan 0.000 0.449 275 T N -0.078 114.590 114.554 0.190 0.000 2.951 275 T HA 0.111 4.463 4.350 0.003 0.000 0.268 275 T C 2.065 176.842 174.700 0.128 0.000 1.073 275 T CA 1.194 63.396 62.100 0.171 0.000 1.134 275 T CB -0.176 68.757 68.868 0.108 0.000 0.884 275 T HN 0.564 nan 8.240 nan 0.000 0.479 276 A N 0.988 123.856 122.820 0.079 0.000 1.935 276 A HA 0.264 4.586 4.320 0.003 0.000 0.214 276 A C 2.209 179.790 177.584 -0.006 0.000 1.178 276 A CA 0.401 52.455 52.037 0.029 0.000 0.640 276 A CB -0.662 18.340 19.000 0.004 0.000 0.825 276 A HN 0.423 nan 8.150 nan 0.000 0.447 277 L N -1.014 120.175 121.223 -0.057 0.000 1.970 277 L HA -0.101 4.241 4.340 0.003 0.000 0.212 277 L C 0.414 177.132 176.870 -0.253 0.000 1.071 277 L CA 1.414 56.106 54.840 -0.248 0.000 0.751 277 L CB -0.315 41.444 42.059 -0.501 0.000 0.889 277 L HN 0.403 nan 8.230 nan 0.000 0.432 278 F N 0.573 120.568 119.950 0.077 0.000 2.626 278 F HA 0.145 4.673 4.527 0.003 0.000 0.353 278 F C 0.390 176.226 175.800 0.060 0.000 1.230 278 F CA -0.282 57.769 58.000 0.085 0.000 1.298 278 F CB 0.026 39.077 39.000 0.085 0.000 1.670 278 F HN -0.105 nan 8.300 nan 0.000 0.633 279 S N 2.462 118.257 115.700 0.158 0.000 2.478 279 S HA 0.292 4.763 4.470 0.003 0.000 0.312 279 S C -1.755 172.900 174.600 0.091 0.000 1.094 279 S CA -1.143 57.123 58.200 0.109 0.000 1.081 279 S CB 2.011 65.247 63.200 0.061 0.000 1.007 279 S HN 0.126 nan 8.310 nan 0.000 0.475 280 P HA -0.099 nan 4.420 nan 0.000 0.216 280 P C 1.080 178.406 177.300 0.044 0.000 1.153 280 P CA 0.815 63.953 63.100 0.064 0.000 0.844 280 P CB 0.034 31.767 31.700 0.057 0.000 0.787 281 D N -0.836 119.586 120.400 0.037 0.000 2.351 281 D HA -0.144 4.498 4.640 0.003 0.000 0.216 281 D C 0.716 177.029 176.300 0.021 0.000 0.968 281 D CA 0.478 54.493 54.000 0.026 0.000 0.899 281 D CB -0.806 40.007 40.800 0.020 0.000 0.907 281 D HN 0.045 nan 8.370 nan 0.000 0.514 282 R N 2.354 122.869 120.500 0.025 0.000 2.486 282 R HA 0.082 4.424 4.340 0.003 0.000 0.303 282 R C -2.004 174.307 176.300 0.018 0.000 0.958 282 R CA -0.734 55.377 56.100 0.019 0.000 1.077 282 R CB 0.168 30.482 30.300 0.023 0.000 0.921 282 R HN 0.147 nan 8.270 nan 0.000 0.406 283 P HA 0.024 nan 4.420 nan 0.000 0.269 283 P C 0.335 177.643 177.300 0.013 0.000 1.215 283 P CA 0.600 63.708 63.100 0.013 0.000 0.780 283 P CB 0.951 32.658 31.700 0.011 0.000 0.898 284 G N 0.191 108.997 108.800 0.011 0.000 2.241 284 G HA2 -0.246 3.716 3.960 0.003 0.000 0.244 284 G HA3 -0.246 3.716 3.960 0.003 0.000 0.244 284 G C 0.233 175.139 174.900 0.010 0.000 0.998 284 G CA 0.208 45.314 45.100 0.009 0.000 0.621 284 G HN 0.764 nan 8.290 nan 0.000 0.519 285 V N -0.546 119.377 119.914 0.016 0.000 3.319 285 V HA 0.824 4.946 4.120 0.003 0.000 0.303 285 V C 1.204 177.306 176.094 0.013 0.000 1.094 285 V CA 1.729 64.039 62.300 0.018 0.000 1.106 285 V CB 1.299 33.140 31.823 0.030 0.000 1.099 285 V HN 1.222 nan 8.190 nan 0.000 0.476 286 T N -2.418 112.143 114.554 0.011 0.000 3.358 286 T HA 0.143 4.494 4.350 0.003 0.000 0.263 286 T C 0.838 175.544 174.700 0.010 0.000 0.998 286 T CA -0.078 62.026 62.100 0.007 0.000 1.130 286 T CB -0.245 68.624 68.868 0.001 0.000 1.165 286 T HN 0.594 nan 8.240 nan 0.000 0.426 287 Q N 2.394 122.200 119.800 0.009 0.000 3.047 287 Q HA 0.229 4.571 4.340 0.003 0.000 0.273 287 Q C 1.410 177.423 176.000 0.022 0.000 1.243 287 Q CA -0.097 55.712 55.803 0.011 0.000 0.929 287 Q CB -0.086 28.655 28.738 0.006 0.000 1.721 287 Q HN 0.508 nan 8.270 nan 0.000 0.471 288 R N 1.541 122.054 120.500 0.022 0.000 2.080 288 R HA -0.209 4.133 4.340 0.003 0.000 0.236 288 R C 1.753 178.070 176.300 0.028 0.000 1.137 288 R CA 1.843 57.962 56.100 0.030 0.000 0.943 288 R CB 0.089 30.404 30.300 0.025 0.000 0.846 288 R HN 0.561 nan 8.270 nan 0.000 0.431 289 E N 0.356 120.567 120.200 0.019 0.000 2.085 289 E HA -0.257 4.094 4.350 0.003 0.000 0.194 289 E C 1.853 178.460 176.600 0.011 0.000 0.994 289 E CA 1.665 58.073 56.400 0.014 0.000 0.801 289 E CB -0.103 29.602 29.700 0.008 0.000 0.743 289 E HN 0.463 nan 8.360 nan 0.000 0.453 290 E N 0.129 120.335 120.200 0.011 0.000 2.051 290 E HA -0.187 4.165 4.350 0.003 0.000 0.192 290 E C 2.203 178.810 176.600 0.012 0.000 0.991 290 E CA 1.419 57.821 56.400 0.005 0.000 0.799 290 E CB -0.058 29.644 29.700 0.003 0.000 0.748 290 E HN 0.392 nan 8.360 nan 0.000 0.449 291 I N 0.946 121.541 120.570 0.042 0.000 2.233 291 I HA -0.216 3.956 4.170 0.003 0.000 0.243 291 I C 2.351 178.508 176.117 0.067 0.000 1.093 291 I CA 0.890 62.241 61.300 0.086 0.000 1.380 291 I CB -0.309 37.772 38.000 0.135 0.000 1.067 291 I HN 0.156 nan 8.210 nan 0.000 0.413 292 D N 0.742 121.174 120.400 0.054 0.000 2.172 292 D HA -0.231 4.410 4.640 0.003 0.000 0.196 292 D C 2.161 178.474 176.300 0.022 0.000 0.999 292 D CA 1.431 55.459 54.000 0.046 0.000 0.856 292 D CB -0.001 40.821 40.800 0.036 0.000 0.934 292 D HN 0.248 nan 8.370 nan 0.000 0.453 293 Q N -0.373 119.426 119.800 -0.001 0.000 2.061 293 Q HA -0.134 4.208 4.340 0.003 0.000 0.204 293 Q C 2.349 178.312 176.000 -0.062 0.000 0.984 293 Q CA 0.539 56.327 55.803 -0.025 0.000 0.846 293 Q CB -0.412 28.306 28.738 -0.033 0.000 0.902 293 Q HN 0.368 nan 8.270 nan 0.000 0.421 294 L N 0.942 122.095 121.223 -0.117 0.000 2.042 294 L HA -0.222 4.120 4.340 0.003 0.000 0.210 294 L C 2.497 179.261 176.870 -0.177 0.000 1.076 294 L CA 1.794 56.463 54.840 -0.286 0.000 0.749 294 L CB -1.326 40.362 42.059 -0.619 0.000 0.893 294 L HN 0.412 nan 8.230 nan 0.000 0.432 295 Q N -0.094 119.698 119.800 -0.013 0.000 1.993 295 Q HA -0.233 4.108 4.340 0.003 0.000 0.202 295 Q C 2.160 178.195 176.000 0.059 0.000 0.984 295 Q CA 1.763 57.616 55.803 0.083 0.000 0.837 295 Q CB -0.113 28.699 28.738 0.124 0.000 0.902 295 Q HN 0.425 nan 8.270 nan 0.000 0.423 296 E N 0.171 120.396 120.200 0.042 0.000 2.130 296 E HA -0.272 4.079 4.350 0.003 0.000 0.196 296 E C 1.855 178.473 176.600 0.030 0.000 0.998 296 E CA 1.440 57.866 56.400 0.044 0.000 0.806 296 E CB -0.006 29.711 29.700 0.029 0.000 0.738 296 E HN 0.464 nan 8.360 nan 0.000 0.459 297 E N -0.284 119.914 120.200 -0.002 0.000 2.072 297 E HA -0.199 4.153 4.350 0.003 0.000 0.191 297 E C 2.048 178.652 176.600 0.006 0.000 0.985 297 E CA 0.885 57.276 56.400 -0.015 0.000 0.801 297 E CB 0.004 29.669 29.700 -0.058 0.000 0.750 297 E HN 0.128 nan 8.360 nan 0.000 0.452 298 M N 0.622 120.228 119.600 0.010 0.000 2.159 298 M HA -0.081 4.401 4.480 0.003 0.000 0.263 298 M C 1.942 178.303 176.300 0.103 0.000 1.063 298 M CA 1.665 56.999 55.300 0.057 0.000 1.110 298 M CB -0.333 32.327 32.600 0.099 0.000 1.374 298 M HN 0.231 nan 8.290 nan 0.000 0.411 299 A N -0.404 122.489 122.820 0.123 0.000 1.841 299 A HA -0.115 4.207 4.320 0.003 0.000 0.214 299 A C 2.179 179.863 177.584 0.168 0.000 1.195 299 A CA 1.514 53.673 52.037 0.204 0.000 0.611 299 A CB -1.091 18.049 19.000 0.234 0.000 0.835 299 A HN 0.479 nan 8.150 nan 0.000 0.443 300 L N -0.268 121.004 121.223 0.081 0.000 2.010 300 L HA -0.299 4.043 4.340 0.003 0.000 0.219 300 L C 2.577 179.471 176.870 0.041 0.000 1.077 300 L CA 1.995 56.850 54.840 0.025 0.000 0.773 300 L CB -0.646 41.419 42.059 0.010 0.000 0.892 300 L HN 0.452 nan 8.230 nan 0.000 0.436 301 I N -0.869 119.736 120.570 0.058 0.000 2.208 301 I HA -0.353 3.818 4.170 0.003 0.000 0.245 301 I C 2.521 178.703 176.117 0.108 0.000 1.097 301 I CA 1.115 62.457 61.300 0.069 0.000 1.363 301 I CB -0.424 37.610 38.000 0.056 0.000 1.051 301 I HN 0.345 nan 8.210 nan 0.000 0.413 302 L N 1.144 122.446 121.223 0.132 0.000 2.017 302 L HA -0.271 4.070 4.340 0.003 0.000 0.208 302 L C 2.162 179.162 176.870 0.216 0.000 1.073 302 L CA 2.326 57.270 54.840 0.174 0.000 0.745 302 L CB -0.945 41.236 42.059 0.202 0.000 0.894 302 L HN 0.423 nan 8.230 nan 0.000 0.432 303 N N -0.402 118.406 118.700 0.181 0.000 2.058 303 N HA -0.238 4.503 4.740 0.003 0.000 0.191 303 N C 1.501 177.023 175.510 0.019 0.000 1.037 303 N CA 1.555 54.622 53.050 0.028 0.000 0.848 303 N CB 0.086 38.366 38.487 -0.345 0.000 1.021 303 N HN 0.357 nan 8.380 nan 0.000 0.422 304 N N 0.061 118.772 118.700 0.018 0.000 2.060 304 N HA -0.234 4.507 4.740 0.003 0.000 0.195 304 N C 1.567 177.103 175.510 0.044 0.000 1.028 304 N CA 1.369 54.430 53.050 0.018 0.000 0.861 304 N CB -0.739 37.765 38.487 0.028 0.000 1.029 304 N HN 0.406 nan 8.380 nan 0.000 0.428 305 H N -0.025 119.052 119.070 0.012 0.000 2.387 305 H HA 0.041 4.598 4.556 0.003 0.000 0.299 305 H C 1.833 177.167 175.328 0.010 0.000 1.099 305 H CA 1.488 57.544 56.048 0.015 0.000 1.315 305 H CB -0.128 29.651 29.762 0.027 0.000 1.380 305 H HN 0.214 nan 8.280 nan 0.000 0.513 306 I N -0.389 120.232 120.570 0.084 0.000 2.110 306 I HA -0.297 3.874 4.170 0.003 0.000 0.236 306 I C 2.457 178.546 176.117 -0.047 0.000 1.068 306 I CA 1.428 62.746 61.300 0.030 0.000 1.333 306 I CB -0.346 37.709 38.000 0.093 0.000 1.054 306 I HN 0.316 nan 8.210 nan 0.000 0.402 307 M N 0.688 120.264 119.600 -0.040 0.000 2.088 307 M HA -0.241 4.241 4.480 0.003 0.000 0.256 307 M C 1.584 177.837 176.300 -0.078 0.000 1.071 307 M CA 1.946 57.209 55.300 -0.062 0.000 1.097 307 M CB -0.994 31.570 32.600 -0.061 0.000 1.315 307 M HN 0.287 nan 8.290 nan 0.000 0.406 308 E N 0.788 120.934 120.200 -0.091 0.000 2.441 308 E HA -0.104 4.248 4.350 0.003 0.000 0.210 308 E C 0.522 177.035 176.600 -0.144 0.000 1.306 308 E CA 0.413 56.750 56.400 -0.104 0.000 1.307 308 E CB -0.368 29.274 29.700 -0.095 0.000 1.297 308 E HN 0.529 nan 8.360 nan 0.000 0.440 309 Q N 0.648 120.370 119.800 -0.129 0.000 2.330 309 Q HA 0.058 4.399 4.340 0.003 0.000 0.290 309 Q C -0.843 175.105 176.000 -0.086 0.000 0.805 309 Q CA -0.273 55.454 55.803 -0.127 0.000 1.054 309 Q CB 0.307 28.932 28.738 -0.187 0.000 1.367 309 Q HN 0.360 nan 8.270 nan 0.000 0.387 310 Q N 0.592 120.347 119.800 -0.076 0.000 2.469 310 Q HA -0.032 4.309 4.340 0.003 0.000 0.317 310 Q C 0.367 176.331 176.000 -0.060 0.000 1.224 310 Q CA 1.084 56.847 55.803 -0.068 0.000 1.014 310 Q CB 0.084 28.785 28.738 -0.063 0.000 1.297 310 Q HN 0.630 nan 8.270 nan 0.000 0.456 311 S N 1.009 116.672 115.700 -0.063 0.000 3.131 311 S HA -0.291 4.181 4.470 0.003 0.000 0.297 311 S C 0.132 174.704 174.600 -0.045 0.000 1.484 311 S CA 0.835 59.001 58.200 -0.056 0.000 1.188 311 S CB 0.156 63.323 63.200 -0.055 0.000 0.628 311 S HN 0.847 nan 8.310 nan 0.000 0.385 312 R N 0.069 120.545 120.500 -0.040 0.000 3.364 312 R HA -0.139 4.203 4.340 0.003 0.000 0.283 312 R C 0.502 176.780 176.300 -0.037 0.000 1.128 312 R CA 0.934 57.011 56.100 -0.038 0.000 0.762 312 R CB -2.747 27.530 30.300 -0.038 0.000 1.336 312 R HN 1.567 nan 8.270 nan 0.000 0.429 313 L N -5.587 115.621 121.223 -0.026 0.000 2.303 313 L HA -0.158 4.184 4.340 0.003 0.000 0.448 313 L C 1.511 178.382 176.870 0.002 0.000 0.924 313 L CA 0.564 55.401 54.840 -0.004 0.000 1.998 313 L CB -0.983 41.072 42.059 -0.007 0.000 1.970 313 L HN 0.135 nan 8.230 nan 0.000 0.498 314 Q N 3.289 123.073 119.800 -0.027 0.000 2.301 314 Q HA -0.451 3.890 4.340 0.003 0.000 0.255 314 Q C 1.230 177.201 176.000 -0.047 0.000 1.077 314 Q CA 3.542 59.314 55.803 -0.051 0.000 0.954 314 Q CB -1.696 26.997 28.738 -0.074 0.000 0.981 314 Q HN 1.615 nan 8.270 nan 0.000 0.510 315 S N -0.459 115.216 115.700 -0.041 0.000 3.257 315 S HA -0.393 4.078 4.470 0.003 0.000 0.300 315 S C 0.936 175.489 174.600 -0.079 0.000 1.275 315 S CA 1.626 59.818 58.200 -0.014 0.000 1.023 315 S CB -1.525 61.688 63.200 0.021 0.000 1.180 315 S HN 0.785 nan 8.310 nan 0.000 0.660 316 R N 1.005 121.385 120.500 -0.200 0.000 2.567 316 R HA -0.298 4.044 4.340 0.003 0.000 0.270 316 R C 0.579 176.672 176.300 -0.345 0.000 0.885 316 R CA 2.874 58.733 56.100 -0.401 0.000 0.264 316 R CB -1.979 27.838 30.300 -0.804 0.000 0.580 316 R HN 0.869 nan 8.270 nan 0.000 0.235 317 F N 2.784 122.753 119.950 0.033 0.000 2.660 317 F HA 0.026 4.553 4.527 0.001 0.000 0.342 317 F C 1.889 177.722 175.800 0.054 0.000 1.222 317 F CA 0.040 58.072 58.000 0.053 0.000 1.396 317 F CB -0.411 38.613 39.000 0.039 0.000 1.466 317 F HN 0.188 nan 8.300 nan 0.000 0.588 318 L N -0.030 121.263 121.223 0.116 0.000 2.093 318 L HA -0.238 4.104 4.340 0.003 0.000 0.208 318 L C 2.077 179.015 176.870 0.113 0.000 1.085 318 L CA 1.954 56.843 54.840 0.083 0.000 0.755 318 L CB -0.722 41.360 42.059 0.039 0.000 0.904 318 L HN 0.425 nan 8.230 nan 0.000 0.435 319 Y N 0.651 120.978 120.300 0.046 0.000 2.314 319 Y HA -0.064 4.487 4.550 0.002 0.000 0.293 319 Y C 2.430 178.370 175.900 0.066 0.000 1.129 319 Y CA 1.582 59.712 58.100 0.049 0.000 1.201 319 Y CB -0.071 38.418 38.460 0.049 0.000 0.999 319 Y HN 0.207 nan 8.280 nan 0.000 0.541 320 A N 0.358 123.336 122.820 0.264 0.000 1.969 320 A HA -0.118 4.204 4.320 0.003 0.000 0.218 320 A C 2.119 179.722 177.584 0.032 0.000 1.169 320 A CA 1.613 53.751 52.037 0.168 0.000 0.635 320 A CB -0.384 18.758 19.000 0.236 0.000 0.810 320 A HN 0.508 nan 8.150 nan 0.000 0.445 321 K N -0.336 120.087 120.400 0.038 0.000 2.076 321 K HA 0.124 4.445 4.320 0.003 0.000 0.204 321 K C 1.738 178.302 176.600 -0.059 0.000 1.051 321 K CA 0.987 57.270 56.287 -0.006 0.000 0.949 321 K CB -0.292 32.214 32.500 0.009 0.000 0.726 321 K HN 0.422 nan 8.250 nan 0.000 0.443 322 L N 0.555 121.717 121.223 -0.103 0.000 2.131 322 L HA -0.156 4.186 4.340 0.003 0.000 0.210 322 L C 2.331 179.116 176.870 -0.142 0.000 1.092 322 L CA 0.660 55.426 54.840 -0.124 0.000 0.759 322 L CB -0.381 41.584 42.059 -0.158 0.000 0.903 322 L HN 0.238 nan 8.230 nan 0.000 0.435 323 M N -0.293 119.174 119.600 -0.222 0.000 2.229 323 M HA -0.054 4.428 4.480 0.003 0.000 0.264 323 M C 2.322 178.575 176.300 -0.078 0.000 1.063 323 M CA 1.496 56.686 55.300 -0.184 0.000 1.114 323 M CB -1.759 30.713 32.600 -0.214 0.000 1.387 323 M HN 0.251 nan 8.290 nan 0.000 0.420 324 G N 0.308 109.074 108.800 -0.056 0.000 2.434 324 G HA2 -0.148 3.814 3.960 0.003 0.000 0.214 324 G HA3 -0.148 3.814 3.960 0.003 0.000 0.214 324 G C 1.664 176.566 174.900 0.004 0.000 1.202 324 G CA 0.363 45.450 45.100 -0.022 0.000 0.788 324 G HN 0.406 nan 8.290 nan 0.000 0.539 325 L N 0.157 121.395 121.223 0.024 0.000 2.081 325 L HA -0.065 4.277 4.340 0.003 0.000 0.212 325 L C 2.849 179.795 176.870 0.127 0.000 1.080 325 L CA 0.597 55.515 54.840 0.131 0.000 0.754 325 L CB -0.379 41.756 42.059 0.128 0.000 0.893 325 L HN 0.197 nan 8.230 nan 0.000 0.433 326 L N -0.757 120.489 121.223 0.038 0.000 2.275 326 L HA -0.137 4.205 4.340 0.003 0.000 0.215 326 L C 2.720 179.570 176.870 -0.033 0.000 1.119 326 L CA 0.753 55.591 54.840 -0.004 0.000 0.790 326 L CB -0.618 41.427 42.059 -0.023 0.000 0.919 326 L HN 0.234 nan 8.230 nan 0.000 0.443 327 A N -0.224 122.583 122.820 -0.021 0.000 1.930 327 A HA -0.139 4.183 4.320 0.003 0.000 0.215 327 A C 1.815 179.375 177.584 -0.040 0.000 1.176 327 A CA 1.324 53.343 52.037 -0.028 0.000 0.632 327 A CB -0.266 18.724 19.000 -0.018 0.000 0.819 327 A HN 0.273 nan 8.150 nan 0.000 0.445 328 D N -0.237 120.149 120.400 -0.023 0.000 2.144 328 D HA -0.084 4.558 4.640 0.003 0.000 0.200 328 D C 1.686 177.892 176.300 -0.157 0.000 0.978 328 D CA 0.540 54.520 54.000 -0.035 0.000 0.833 328 D CB -0.198 40.643 40.800 0.068 0.000 0.961 328 D HN 0.218 nan 8.370 nan 0.000 0.470 329 L N 0.608 121.681 121.223 -0.250 0.000 2.046 329 L HA -0.112 4.230 4.340 0.003 0.000 0.208 329 L C 2.257 178.984 176.870 -0.237 0.000 1.077 329 L CA 1.355 55.946 54.840 -0.416 0.000 0.747 329 L CB -0.731 41.092 42.059 -0.394 0.000 0.896 329 L HN -0.124 nan 8.230 nan 0.000 0.432 330 R N -0.618 119.794 120.500 -0.147 0.000 2.115 330 R HA -0.178 4.164 4.340 0.003 0.000 0.239 330 R C 2.508 178.755 176.300 -0.089 0.000 1.133 330 R CA 2.043 58.084 56.100 -0.098 0.000 0.935 330 R CB -0.889 29.373 30.300 -0.064 0.000 0.853 330 R HN 0.320 nan 8.270 nan 0.000 0.433 331 S N -0.034 115.617 115.700 -0.083 0.000 2.359 331 S HA -0.115 4.356 4.470 0.003 0.000 0.224 331 S C 1.966 176.535 174.600 -0.052 0.000 1.035 331 S CA 1.488 59.648 58.200 -0.067 0.000 1.018 331 S CB -0.323 62.844 63.200 -0.054 0.000 0.876 331 S HN 0.250 nan 8.310 nan 0.000 0.448 332 I N 2.087 122.607 120.570 -0.083 0.000 2.151 332 I HA -0.271 3.901 4.170 0.003 0.000 0.243 332 I C 2.547 178.698 176.117 0.057 0.000 1.080 332 I CA 1.265 62.548 61.300 -0.030 0.000 1.339 332 I CB -0.491 37.353 38.000 -0.261 0.000 1.039 332 I HN 0.440 nan 8.210 nan 0.000 0.409 333 N N 1.148 119.802 118.700 -0.075 0.000 2.120 333 N HA -0.254 4.488 4.740 0.003 0.000 0.188 333 N C 1.695 177.212 175.510 0.012 0.000 1.024 333 N CA 1.579 54.575 53.050 -0.091 0.000 0.852 333 N CB -0.163 38.240 38.487 -0.141 0.000 1.003 333 N HN 0.250 nan 8.380 nan 0.000 0.424 334 N N 0.356 119.049 118.700 -0.011 0.000 2.430 334 N HA -0.092 4.650 4.740 0.003 0.000 0.186 334 N C 1.289 176.784 175.510 -0.025 0.000 1.032 334 N CA 1.185 54.227 53.050 -0.014 0.000 0.893 334 N CB -0.102 38.343 38.487 -0.070 0.000 0.957 334 N HN 0.357 nan 8.380 nan 0.000 0.442 335 A N -1.313 121.516 122.820 0.015 0.000 1.984 335 A HA 0.053 4.375 4.320 0.003 0.000 0.214 335 A C 1.832 179.387 177.584 -0.048 0.000 1.173 335 A CA 0.286 52.285 52.037 -0.062 0.000 0.673 335 A CB -0.713 18.297 19.000 0.017 0.000 0.830 335 A HN 0.418 nan 8.150 nan 0.000 0.453 336 Y N 1.673 121.902 120.300 -0.118 0.000 2.030 336 Y HA -0.345 4.207 4.550 0.003 0.000 0.274 336 Y C 3.200 179.067 175.900 -0.054 0.000 1.153 336 Y CA 2.199 60.228 58.100 -0.118 0.000 1.115 336 Y CB -0.226 38.227 38.460 -0.012 0.000 0.969 336 Y HN 0.502 nan 8.280 nan 0.000 0.488 337 S N -0.867 114.959 115.700 0.209 0.000 2.423 337 S HA -0.305 4.167 4.470 0.003 0.000 0.238 337 S C 1.567 176.217 174.600 0.084 0.000 1.028 337 S CA 1.710 59.988 58.200 0.130 0.000 1.000 337 S CB -1.014 62.266 63.200 0.134 0.000 0.797 337 S HN 0.462 nan 8.310 nan 0.000 0.487 338 Y N 1.805 122.057 120.300 -0.081 0.000 2.269 338 Y HA 0.162 4.714 4.550 0.004 0.000 0.294 338 Y C 2.781 178.589 175.900 -0.154 0.000 1.120 338 Y CA 0.888 58.923 58.100 -0.108 0.000 1.159 338 Y CB -0.309 38.082 38.460 -0.114 0.000 1.024 338 Y HN 0.195 nan 8.280 nan 0.000 0.532 339 E N 0.260 120.401 120.200 -0.099 0.000 2.051 339 E HA -0.182 4.169 4.350 0.003 0.000 0.192 339 E C 2.370 178.905 176.600 -0.109 0.000 0.991 339 E CA 0.920 57.211 56.400 -0.182 0.000 0.799 339 E CB -0.605 28.857 29.700 -0.397 0.000 0.748 339 E HN 0.445 nan 8.360 nan 0.000 0.449 340 L N 0.938 122.108 121.223 -0.089 0.000 2.021 340 L HA -0.308 4.034 4.340 0.003 0.000 0.215 340 L C 2.719 179.548 176.870 -0.068 0.000 1.074 340 L CA 1.649 56.455 54.840 -0.056 0.000 0.760 340 L CB -0.543 41.501 42.059 -0.025 0.000 0.889 340 L HN 0.223 nan 8.230 nan 0.000 0.433 341 Q N -0.386 119.364 119.800 -0.084 0.000 1.993 341 Q HA -0.231 4.111 4.340 0.003 0.000 0.202 341 Q C 2.117 178.065 176.000 -0.086 0.000 0.984 341 Q CA 1.358 57.105 55.803 -0.094 0.000 0.837 341 Q CB -0.166 28.490 28.738 -0.136 0.000 0.902 341 Q HN 0.308 nan 8.270 nan 0.000 0.423 342 R N 0.074 120.522 120.500 -0.088 0.000 2.425 342 R HA -0.099 4.243 4.340 0.003 0.000 0.206 342 R C 0.321 176.567 176.300 -0.089 0.000 1.117 342 R CA 0.485 56.539 56.100 -0.077 0.000 1.098 342 R CB 0.088 30.350 30.300 -0.064 0.000 0.843 342 R HN 0.071 nan 8.270 nan 0.000 0.480 343 L N -0.990 120.175 121.223 -0.097 0.000 3.519 343 L HA 0.155 4.497 4.340 0.003 0.000 0.323 343 L C 0.397 177.210 176.870 -0.095 0.000 1.289 343 L CA 0.212 54.981 54.840 -0.120 0.000 1.039 343 L CB 0.190 42.143 42.059 -0.177 0.000 1.438 343 L HN 0.102 nan 8.230 nan 0.000 0.619 344 E N -0.019 120.138 120.200 -0.072 0.000 3.601 344 E HA -0.430 3.922 4.350 0.003 0.000 0.482 344 E C 1.065 177.635 176.600 -0.050 0.000 1.651 344 E CA 2.369 58.735 56.400 -0.055 0.000 1.195 344 E CB -0.711 28.960 29.700 -0.049 0.000 1.154 344 E HN 0.537 nan 8.360 nan 0.000 0.376 345 E N 0.919 121.090 120.200 -0.048 0.000 2.332 345 E HA -0.343 4.009 4.350 0.003 0.000 0.243 345 E C 2.089 178.670 176.600 -0.032 0.000 1.088 345 E CA 2.326 58.703 56.400 -0.038 0.000 1.048 345 E CB -0.819 28.854 29.700 -0.044 0.000 0.911 345 E HN 0.329 nan 8.360 nan 0.000 0.487 346 L N 1.640 122.838 121.223 -0.043 0.000 2.017 346 L HA -0.311 4.031 4.340 0.003 0.000 0.234 346 L C 2.597 179.460 176.870 -0.011 0.000 1.097 346 L CA 2.653 57.480 54.840 -0.023 0.000 0.816 346 L CB -1.134 40.906 42.059 -0.031 0.000 0.914 346 L HN 0.170 nan 8.230 nan 0.000 0.444 347 S N -0.613 115.076 115.700 -0.019 0.000 2.422 347 S HA -0.400 4.072 4.470 0.003 0.000 0.248 347 S C 1.993 176.587 174.600 -0.009 0.000 1.069 347 S CA 2.080 60.271 58.200 -0.014 0.000 1.214 347 S CB -1.211 61.975 63.200 -0.023 0.000 1.122 347 S HN 0.715 nan 8.310 nan 0.000 0.432 348 A N 1.400 124.213 122.820 -0.012 0.000 1.892 348 A HA -0.170 4.152 4.320 0.003 0.000 0.218 348 A C 2.230 179.813 177.584 -0.002 0.000 1.188 348 A CA 2.115 54.147 52.037 -0.007 0.000 0.631 348 A CB -0.786 18.208 19.000 -0.009 0.000 0.822 348 A HN 0.525 nan 8.150 nan 0.000 0.447 349 M N -1.252 118.347 119.600 -0.001 0.000 2.106 349 M HA -0.106 4.376 4.480 0.003 0.000 0.259 349 M C 0.972 177.274 176.300 0.003 0.000 1.068 349 M CA 1.681 56.984 55.300 0.005 0.000 1.100 349 M CB -0.276 32.330 32.600 0.010 0.000 1.351 349 M HN 0.420 nan 8.290 nan 0.000 0.404 350 T N -0.212 114.342 114.554 0.001 0.000 2.991 350 T HA 0.311 4.663 4.350 0.003 0.000 0.347 350 T C -2.371 172.327 174.700 -0.002 0.000 1.122 350 T CA -1.962 60.136 62.100 -0.005 0.000 1.062 350 T CB 1.165 70.028 68.868 -0.009 0.000 1.043 350 T HN -0.110 nan 8.240 nan 0.000 0.491 351 P HA 0.030 nan 4.420 nan 0.000 0.217 351 P C 1.662 178.960 177.300 -0.004 0.000 1.154 351 P CA 0.053 63.151 63.100 -0.003 0.000 0.841 351 P CB 0.150 31.849 31.700 -0.002 0.000 0.788 352 L N -0.510 120.708 121.223 -0.008 0.000 2.013 352 L HA -0.170 4.172 4.340 0.003 0.000 0.212 352 L C 2.183 179.046 176.870 -0.010 0.000 1.073 352 L CA 1.856 56.688 54.840 -0.013 0.000 0.753 352 L CB -1.448 40.596 42.059 -0.024 0.000 0.890 352 L HN -0.107 nan 8.230 nan 0.000 0.432 353 L N -1.009 120.212 121.223 -0.003 0.000 2.141 353 L HA -0.108 4.234 4.340 0.003 0.000 0.209 353 L C 2.289 179.179 176.870 0.032 0.000 1.094 353 L CA 1.183 56.035 54.840 0.020 0.000 0.763 353 L CB -0.856 41.232 42.059 0.048 0.000 0.908 353 L HN 0.517 nan 8.230 nan 0.000 0.437 354 G N -0.933 107.878 108.800 0.018 0.000 2.421 354 G HA2 -0.283 3.679 3.960 0.003 0.000 0.217 354 G HA3 -0.283 3.679 3.960 0.003 0.000 0.217 354 G C 1.392 176.296 174.900 0.007 0.000 1.143 354 G CA 0.668 45.776 45.100 0.013 0.000 0.784 354 G HN 0.359 nan 8.290 nan 0.000 0.541 355 E N 0.090 120.292 120.200 0.002 0.000 2.028 355 E HA -0.044 4.308 4.350 0.003 0.000 0.190 355 E C 2.479 179.078 176.600 -0.001 0.000 0.984 355 E CA 0.391 56.790 56.400 -0.002 0.000 0.800 355 E CB -0.165 29.532 29.700 -0.005 0.000 0.758 355 E HN 0.176 nan 8.360 nan 0.000 0.448 356 I N 1.412 121.979 120.570 -0.005 0.000 2.145 356 I HA -0.330 3.842 4.170 0.003 0.000 0.244 356 I C 2.452 178.565 176.117 -0.008 0.000 1.075 356 I CA 1.618 62.910 61.300 -0.013 0.000 1.332 356 I CB -1.278 36.704 38.000 -0.029 0.000 1.033 356 I HN 0.499 nan 8.210 nan 0.000 0.410 357 C N -2.338 116.968 119.300 0.010 0.000 2.906 357 C HA 0.363 4.825 4.460 0.003 0.000 0.274 357 C C 1.653 176.656 174.990 0.022 0.000 1.257 357 C CA -0.682 58.348 59.018 0.020 0.000 1.695 357 C CB -0.674 27.101 27.740 0.058 0.000 1.958 357 C HN 0.333 nan 8.230 nan 0.000 0.619 358 S N 0.000 115.707 115.700 0.012 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 0.003 0.000 1.107 358 S CB 0.000 63.197 63.200 -0.004 0.000 0.593 358 S HN 0.000 nan 8.310 nan 0.000 0.517