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 3ly2_1_B DATA FIRST_RESID 141 DATA SEQUENCE SSGLVPRGSH MSISRFGVNT ENEDHLAKEL EDLNKWGLNI FNVAGYSHNR DATA SEQUENCE PLTCIMYAIF QERDLLKTFR ISSDTFITYM MTLEDHYHSD VAYHNSLHAA DATA SEQUENCE DVAQSTHVLL STPALDAVFT DLEILAAIFA AAIHDVDHPG VSNQFLINTN DATA SEQUENCE SELALMYNDE SVLENHHLAV GFKLLQEEHC DIFMNLTKKQ RQTLRKMVID DATA SEQUENCE MVLATDMSKH MSLLADLKTM VETKKVTSSG VLLLDNYTDR IQVLRNMVHC DATA SEQUENCE ADLSNPTKSL ELYRQWTDRI MEEFFQQGDK ERERGMEISP MCDKHTASVE DATA SEQUENCE KSQVGFIDYI VHPLWETWAD LVQPDAQDIL DTLEDNRNWY QSMIP 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 141 S HA 0.000 nan 4.470 nan 0.000 0.327 141 S C 0.000 174.598 174.600 -0.003 0.000 1.055 141 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 141 S CB 0.000 63.185 63.200 -0.025 0.000 0.593 142 S N -0.509 115.199 115.700 0.014 0.000 2.578 142 S HA 0.592 5.062 4.470 0.000 0.000 0.283 142 S C 1.308 175.923 174.600 0.024 0.000 1.195 142 S CA 0.456 58.670 58.200 0.024 0.000 1.050 142 S CB 0.782 64.012 63.200 0.050 0.000 1.012 142 S HN 1.696 nan 8.310 nan 0.000 0.511 143 G N 2.647 111.456 108.800 0.015 0.000 2.920 143 G HA2 0.043 4.003 3.960 0.000 0.000 0.208 143 G HA3 0.043 4.003 3.960 0.000 0.000 0.208 143 G C 0.785 175.691 174.900 0.010 0.000 1.159 143 G CA 0.114 45.217 45.100 0.004 0.000 0.784 143 G HN 0.584 nan 8.290 nan 0.000 0.535 144 L N 0.614 121.869 121.223 0.055 0.000 2.558 144 L HA 0.270 4.610 4.340 0.000 0.000 0.225 144 L C 1.001 177.914 176.870 0.073 0.000 1.128 144 L CA 0.177 55.076 54.840 0.098 0.000 0.868 144 L CB 0.302 42.501 42.059 0.233 0.000 1.006 144 L HN 0.149 nan 8.230 nan 0.000 0.454 145 V N -5.059 114.896 119.914 0.068 0.000 3.001 145 V HA 0.700 4.820 4.120 0.000 0.000 0.314 145 V C -2.587 173.493 176.094 -0.023 0.000 1.099 145 V CA -2.462 59.872 62.300 0.057 0.000 0.989 145 V CB 1.367 33.334 31.823 0.241 0.000 1.040 145 V HN -0.152 nan 8.190 nan 0.000 0.434 146 P HA 0.294 nan 4.420 nan 0.000 0.268 146 P C 0.048 177.343 177.300 -0.008 0.000 1.208 146 P CA 0.411 63.490 63.100 -0.035 0.000 0.777 146 P CB 0.175 31.867 31.700 -0.012 0.000 0.875 147 R N 1.820 122.309 120.500 -0.017 0.000 2.538 147 R HA 0.387 4.727 4.340 0.000 0.000 0.282 147 R C 1.495 177.786 176.300 -0.015 0.000 1.009 147 R CA 0.377 56.468 56.100 -0.016 0.000 1.063 147 R CB -1.743 28.548 30.300 -0.016 0.000 0.945 147 R HN 0.969 nan 8.270 nan 0.000 0.414 148 G N 0.488 109.268 108.800 -0.034 0.000 2.184 148 G HA2 -0.261 3.699 3.960 0.000 0.000 0.264 148 G HA3 -0.261 3.699 3.960 0.000 0.000 0.264 148 G C 0.670 175.523 174.900 -0.078 0.000 0.975 148 G CA 0.900 45.966 45.100 -0.056 0.000 0.642 148 G HN 1.736 nan 8.290 nan 0.000 0.536 149 S N -0.482 115.199 115.700 -0.031 0.000 2.565 149 S HA 0.480 4.950 4.470 0.000 0.000 0.276 149 S C 1.269 175.844 174.600 -0.041 0.000 1.326 149 S CA -0.172 58.044 58.200 0.027 0.000 1.045 149 S CB 0.389 63.653 63.200 0.107 0.000 0.918 149 S HN 0.323 nan 8.310 nan 0.000 0.505 150 H N 2.665 121.782 119.070 0.077 0.000 2.539 150 H HA 0.106 4.662 4.556 0.000 0.000 0.267 150 H C 0.409 175.790 175.328 0.090 0.000 0.982 150 H CA 0.000 56.090 56.048 0.069 0.000 1.146 150 H CB 0.053 29.847 29.762 0.054 0.000 1.382 150 H HN 0.466 nan 8.280 nan 0.000 0.577 151 M N 1.924 121.650 119.600 0.210 0.000 2.284 151 M HA -0.044 4.437 4.480 0.000 0.000 0.351 151 M C 0.308 176.727 176.300 0.199 0.000 1.443 151 M CA 0.173 55.607 55.300 0.222 0.000 1.031 151 M CB 0.339 33.118 32.600 0.299 0.000 1.893 151 M HN -0.098 nan 8.290 nan 0.000 0.456 152 S N 5.063 120.854 115.700 0.151 0.000 2.499 152 S HA 0.389 4.859 4.470 0.000 0.000 0.279 152 S C 1.342 175.924 174.600 -0.030 0.000 1.219 152 S CA -0.786 57.453 58.200 0.065 0.000 1.062 152 S CB 0.181 63.398 63.200 0.029 0.000 0.978 152 S HN 0.751 nan 8.310 nan 0.000 0.489 153 I N 3.398 123.872 120.570 -0.160 0.000 2.614 153 I HA -0.017 4.153 4.170 0.000 0.000 0.258 153 I C 1.935 177.594 176.117 -0.762 0.000 1.189 153 I CA 1.436 62.317 61.300 -0.699 0.000 1.462 153 I CB -0.644 37.119 38.000 -0.395 0.000 1.092 153 I HN 0.655 nan 8.210 nan 0.000 0.442 154 S N 1.394 116.902 115.700 -0.320 0.000 2.474 154 S HA -0.163 4.307 4.470 0.000 0.000 0.235 154 S C 2.179 176.683 174.600 -0.161 0.000 0.997 154 S CA 0.810 58.893 58.200 -0.196 0.000 0.949 154 S CB -0.607 62.541 63.200 -0.088 0.000 0.766 154 S HN 0.631 nan 8.310 nan 0.000 0.517 155 R N 1.235 121.647 120.500 -0.147 0.000 2.075 155 R HA -0.041 4.299 4.340 0.000 0.000 0.232 155 R C 1.034 177.367 176.300 0.055 0.000 1.126 155 R CA 1.586 57.681 56.100 -0.009 0.000 0.963 155 R CB -0.360 29.990 30.300 0.084 0.000 0.858 155 R HN 0.678 nan 8.270 nan 0.000 0.435 156 F N -1.097 118.865 119.950 0.020 0.000 2.898 156 F HA 0.532 5.059 4.527 0.000 0.000 0.290 156 F C 0.724 176.565 175.800 0.067 0.000 1.195 156 F CA -0.365 57.646 58.000 0.018 0.000 1.387 156 F CB 0.303 39.296 39.000 -0.011 0.000 0.976 156 F HN 0.144 nan 8.300 nan 0.000 0.510 157 G N 0.151 108.971 108.800 0.034 0.000 2.148 157 G HA2 -0.229 3.731 3.960 0.000 0.000 0.254 157 G HA3 -0.229 3.731 3.960 0.000 0.000 0.254 157 G C -0.293 174.686 174.900 0.132 0.000 0.981 157 G CA 0.084 45.277 45.100 0.155 0.000 0.670 157 G HN 0.476 nan 8.290 nan 0.000 0.528 158 V N 1.036 120.883 119.914 -0.111 0.000 2.370 158 V HA 0.506 4.626 4.120 0.000 0.000 0.283 158 V C 0.202 176.257 176.094 -0.066 0.000 1.023 158 V CA -1.287 60.956 62.300 -0.094 0.000 0.857 158 V CB 1.569 33.296 31.823 -0.159 0.000 0.985 158 V HN 0.284 nan 8.190 nan 0.000 0.443 159 N N 2.366 121.059 118.700 -0.012 0.000 2.495 159 N HA 0.306 5.046 4.740 0.000 0.000 0.280 159 N C 1.295 176.784 175.510 -0.035 0.000 1.168 159 N CA -0.282 52.771 53.050 0.006 0.000 0.978 159 N CB 1.584 40.104 38.487 0.055 0.000 1.191 159 N HN 0.613 nan 8.380 nan 0.000 0.497 160 T N 0.865 115.399 114.554 -0.034 0.000 2.788 160 T HA -0.132 4.218 4.350 0.000 0.000 0.268 160 T C 0.915 175.571 174.700 -0.074 0.000 1.044 160 T CA 1.423 63.492 62.100 -0.052 0.000 1.139 160 T CB -0.077 68.767 68.868 -0.039 0.000 0.867 160 T HN 0.527 nan 8.240 nan 0.000 0.454 161 E N 1.425 121.592 120.200 -0.054 0.000 2.409 161 E HA 0.003 4.353 4.350 0.000 0.000 0.198 161 E C 1.581 178.113 176.600 -0.114 0.000 1.024 161 E CA 0.576 56.935 56.400 -0.068 0.000 0.861 161 E CB -0.063 29.631 29.700 -0.010 0.000 0.788 161 E HN 0.357 nan 8.360 nan 0.000 0.521 162 N N -0.090 118.548 118.700 -0.103 0.000 2.171 162 N HA 0.006 4.746 4.740 0.000 0.000 0.212 162 N C 0.958 176.334 175.510 -0.225 0.000 1.184 162 N CA 0.046 53.005 53.050 -0.152 0.000 0.888 162 N CB 0.465 38.951 38.487 -0.001 0.000 1.038 162 N HN 0.207 nan 8.380 nan 0.000 0.517 163 E N 1.231 121.331 120.200 -0.168 0.000 2.058 163 E HA -0.195 4.155 4.350 0.000 0.000 0.194 163 E C 0.371 176.873 176.600 -0.164 0.000 0.997 163 E CA 1.393 57.717 56.400 -0.127 0.000 0.801 163 E CB 0.279 29.924 29.700 -0.092 0.000 0.746 163 E HN 0.170 nan 8.360 nan 0.000 0.450 164 D N -0.623 119.629 120.400 -0.246 0.000 2.117 164 D HA -0.135 4.505 4.640 0.000 0.000 0.198 164 D C 1.890 178.043 176.300 -0.244 0.000 0.982 164 D CA 0.888 54.746 54.000 -0.236 0.000 0.828 164 D CB -0.413 40.225 40.800 -0.269 0.000 0.967 164 D HN 0.305 nan 8.370 nan 0.000 0.464 165 H N 0.186 119.051 119.070 -0.341 0.000 2.319 165 H HA -0.092 4.464 4.556 0.000 0.000 0.299 165 H C 2.199 177.244 175.328 -0.472 0.000 1.092 165 H CA 0.673 56.403 56.048 -0.530 0.000 1.302 165 H CB -0.696 28.385 29.762 -1.136 0.000 1.373 165 H HN 0.113 nan 8.280 nan 0.000 0.497 166 L N 0.945 121.960 121.223 -0.348 0.000 2.017 166 L HA -0.074 4.266 4.340 0.000 0.000 0.208 166 L C 2.504 179.389 176.870 0.025 0.000 1.073 166 L CA 1.914 56.728 54.840 -0.044 0.000 0.745 166 L CB -0.984 41.096 42.059 0.035 0.000 0.894 166 L HN 0.204 nan 8.230 nan 0.000 0.432 167 A N -0.857 121.953 122.820 -0.015 0.000 1.972 167 A HA -0.254 4.066 4.320 0.000 0.000 0.219 167 A C 2.461 180.055 177.584 0.018 0.000 1.169 167 A CA 1.916 53.958 52.037 0.008 0.000 0.635 167 A CB -0.601 18.391 19.000 -0.014 0.000 0.810 167 A HN 0.520 nan 8.150 nan 0.000 0.446 168 K N -0.568 119.839 120.400 0.012 0.000 2.057 168 K HA -0.180 4.140 4.320 0.000 0.000 0.206 168 K C 2.009 178.647 176.600 0.063 0.000 1.050 168 K CA 1.567 57.874 56.287 0.034 0.000 0.935 168 K CB -0.110 32.415 32.500 0.042 0.000 0.715 168 K HN 0.373 nan 8.250 nan 0.000 0.439 169 E N 1.030 121.283 120.200 0.090 0.000 2.085 169 E HA -0.130 4.221 4.350 0.000 0.000 0.194 169 E C 1.770 178.427 176.600 0.095 0.000 0.994 169 E CA 1.161 57.634 56.400 0.121 0.000 0.801 169 E CB -0.131 29.688 29.700 0.199 0.000 0.743 169 E HN 0.311 nan 8.360 nan 0.000 0.453 170 L N 0.642 121.915 121.223 0.083 0.000 2.549 170 L HA -0.088 4.252 4.340 0.000 0.000 0.229 170 L C 1.711 178.617 176.870 0.061 0.000 1.158 170 L CA 0.746 55.627 54.840 0.069 0.000 0.842 170 L CB -0.364 41.730 42.059 0.058 0.000 0.952 170 L HN 0.186 nan 8.230 nan 0.000 0.452 171 E N -0.086 120.149 120.200 0.058 0.000 2.409 171 E HA -0.144 4.206 4.350 0.000 0.000 0.198 171 E C 0.450 177.090 176.600 0.067 0.000 1.024 171 E CA 0.513 56.946 56.400 0.054 0.000 0.861 171 E CB 0.109 29.837 29.700 0.046 0.000 0.788 171 E HN 0.442 nan 8.360 nan 0.000 0.521 172 D N 0.222 120.668 120.400 0.076 0.000 2.463 172 D HA 0.017 4.657 4.640 0.000 0.000 0.224 172 D C 1.328 177.693 176.300 0.107 0.000 1.174 172 D CA -0.088 53.965 54.000 0.088 0.000 0.829 172 D CB 0.488 41.338 40.800 0.084 0.000 0.993 172 D HN 0.079 nan 8.370 nan 0.000 0.497 173 L N 1.046 122.333 121.223 0.107 0.000 2.081 173 L HA -0.133 4.207 4.340 0.000 0.000 0.212 173 L C 0.956 177.969 176.870 0.239 0.000 1.080 173 L CA 1.664 56.584 54.840 0.132 0.000 0.754 173 L CB -0.186 41.927 42.059 0.090 0.000 0.893 173 L HN -0.073 nan 8.230 nan 0.000 0.433 174 N N -0.331 118.498 118.700 0.214 0.000 2.276 174 N HA 0.110 4.850 4.740 0.000 0.000 0.212 174 N C -0.464 175.138 175.510 0.153 0.000 1.127 174 N CA 0.216 53.383 53.050 0.196 0.000 0.834 174 N CB 0.213 38.785 38.487 0.143 0.000 1.014 174 N HN 0.403 nan 8.380 nan 0.000 0.491 175 K N -0.983 119.520 120.400 0.171 0.000 2.318 175 K HA 0.202 4.522 4.320 0.000 0.000 0.249 175 K C 0.164 176.915 176.600 0.252 0.000 0.942 175 K CA -0.803 55.598 56.287 0.190 0.000 0.808 175 K CB 2.008 34.594 32.500 0.144 0.000 1.189 175 K HN -0.001 nan 8.250 nan 0.000 0.428 176 W N 2.027 123.347 121.300 0.033 0.000 2.392 176 W HA -0.114 4.546 4.660 0.000 0.000 0.279 176 W C 1.081 177.620 176.519 0.033 0.000 1.225 176 W CA 1.678 59.035 57.345 0.021 0.000 1.233 176 W CB 0.329 29.783 29.460 -0.010 0.000 1.122 176 W HN 0.917 nan 8.180 nan 0.000 0.561 177 G N 0.874 109.789 108.800 0.192 0.000 2.679 177 G HA2 -0.109 3.851 3.960 0.000 0.000 0.212 177 G HA3 -0.109 3.851 3.960 0.000 0.000 0.212 177 G C 0.548 175.485 174.900 0.061 0.000 1.137 177 G CA -0.366 44.795 45.100 0.103 0.000 0.787 177 G HN 0.134 nan 8.290 nan 0.000 0.534 178 L N 0.808 122.064 121.223 0.055 0.000 2.543 178 L HA 0.102 4.443 4.340 0.000 0.000 0.285 178 L C -0.050 176.844 176.870 0.040 0.000 1.236 178 L CA -0.188 54.682 54.840 0.050 0.000 0.871 178 L CB 0.556 42.645 42.059 0.049 0.000 1.121 178 L HN 0.016 nan 8.230 nan 0.000 0.501 179 N N 4.542 123.278 118.700 0.060 0.000 2.546 179 N HA 0.065 4.806 4.740 0.000 0.000 0.238 179 N C 0.555 176.097 175.510 0.053 0.000 0.984 179 N CA -0.325 52.776 53.050 0.085 0.000 0.935 179 N CB 1.116 39.654 38.487 0.084 0.000 1.122 179 N HN 0.769 nan 8.380 nan 0.000 0.510 180 I N 3.851 124.419 120.570 -0.003 0.000 2.676 180 I HA -0.004 4.166 4.170 0.000 0.000 0.259 180 I C 1.021 176.998 176.117 -0.234 0.000 1.194 180 I CA 0.960 62.182 61.300 -0.129 0.000 1.473 180 I CB -0.154 37.739 38.000 -0.178 0.000 1.096 180 I HN 0.436 nan 8.210 nan 0.000 0.443 181 F N 0.479 120.349 119.950 -0.133 0.000 2.186 181 F HA -0.153 4.374 4.527 0.000 0.000 0.299 181 F C 2.305 177.974 175.800 -0.219 0.000 1.090 181 F CA 1.134 59.011 58.000 -0.204 0.000 1.307 181 F CB -0.874 37.968 39.000 -0.263 0.000 1.019 181 F HN 0.130 nan 8.300 nan 0.000 0.489 182 N N 0.398 119.082 118.700 -0.027 0.000 2.142 182 N HA -0.127 4.613 4.740 0.000 0.000 0.186 182 N C 2.158 177.513 175.510 -0.259 0.000 1.023 182 N CA 1.242 54.149 53.050 -0.238 0.000 0.852 182 N CB -0.865 37.563 38.487 -0.099 0.000 0.998 182 N HN 0.099 nan 8.380 nan 0.000 0.424 183 V N 1.886 121.778 119.914 -0.037 0.000 2.287 183 V HA -0.243 3.877 4.120 0.000 0.000 0.248 183 V C 2.470 178.562 176.094 -0.004 0.000 1.053 183 V CA 1.938 64.270 62.300 0.054 0.000 1.027 183 V CB -1.037 30.812 31.823 0.044 0.000 0.646 183 V HN 0.316 nan 8.190 nan 0.000 0.447 184 A N 0.358 123.130 122.820 -0.079 0.000 1.933 184 A HA -0.103 4.217 4.320 0.000 0.000 0.218 184 A C 2.413 179.939 177.584 -0.096 0.000 1.175 184 A CA 1.955 53.944 52.037 -0.079 0.000 0.628 184 A CB -1.180 17.748 19.000 -0.121 0.000 0.814 184 A HN 0.550 nan 8.150 nan 0.000 0.444 185 G N -1.724 106.958 108.800 -0.198 0.000 2.422 185 G HA2 -0.158 3.802 3.960 0.000 0.000 0.218 185 G HA3 -0.158 3.802 3.960 0.000 0.000 0.218 185 G C 1.171 175.939 174.900 -0.221 0.000 1.146 185 G CA 1.025 45.962 45.100 -0.272 0.000 0.769 185 G HN 0.556 nan 8.290 nan 0.000 0.547 186 Y N 1.137 121.411 120.300 -0.042 0.000 2.471 186 Y HA 0.232 4.783 4.550 0.000 0.000 0.286 186 Y C 1.837 177.691 175.900 -0.076 0.000 1.188 186 Y CA -0.126 57.943 58.100 -0.051 0.000 1.286 186 Y CB 0.056 38.527 38.460 0.018 0.000 1.072 186 Y HN 0.246 nan 8.280 nan 0.000 0.517 187 S N -2.692 113.036 115.700 0.048 0.000 2.902 187 S HA 0.186 4.656 4.470 0.000 0.000 0.250 187 S C -0.378 174.267 174.600 0.076 0.000 1.046 187 S CA -0.531 57.709 58.200 0.068 0.000 1.069 187 S CB -1.033 62.262 63.200 0.158 0.000 0.967 187 S HN 0.527 nan 8.310 nan 0.000 0.530 188 H N 1.648 120.749 119.070 0.053 0.000 2.741 188 H HA -0.191 4.365 4.556 0.000 0.000 0.305 188 H C 0.376 175.713 175.328 0.015 0.000 1.169 188 H CA 0.837 56.901 56.048 0.026 0.000 1.144 188 H CB -1.818 27.956 29.762 0.020 0.000 1.397 188 H HN 0.715 nan 8.280 nan 0.000 0.409 189 N N 0.016 118.756 118.700 0.067 0.000 2.746 189 N HA -0.185 4.555 4.740 0.000 0.000 0.250 189 N C -0.881 174.648 175.510 0.031 0.000 1.055 189 N CA 0.869 53.935 53.050 0.028 0.000 0.699 189 N CB -0.170 38.331 38.487 0.024 0.000 0.919 189 N HN 0.433 nan 8.380 nan 0.000 0.548 190 R N 0.101 120.629 120.500 0.048 0.000 2.795 190 R HA 0.252 4.593 4.340 0.000 0.000 0.320 190 R C -1.805 174.511 176.300 0.027 0.000 1.223 190 R CA -0.983 55.142 56.100 0.042 0.000 1.305 190 R CB 0.686 31.045 30.300 0.099 0.000 1.318 190 R HN 0.356 nan 8.270 nan 0.000 0.636 191 P HA -0.161 nan 4.420 nan 0.000 0.220 191 P C 1.340 178.605 177.300 -0.059 0.000 1.148 191 P CA 0.588 63.666 63.100 -0.037 0.000 0.803 191 P CB 0.475 32.120 31.700 -0.093 0.000 0.782 192 L N 0.391 121.550 121.223 -0.107 0.000 1.994 192 L HA -0.083 4.257 4.340 0.000 0.000 0.208 192 L C 2.353 179.172 176.870 -0.084 0.000 1.071 192 L CA 2.347 57.105 54.840 -0.137 0.000 0.745 192 L CB -1.738 40.187 42.059 -0.223 0.000 0.892 192 L HN -0.086 nan 8.230 nan 0.000 0.431 193 T N -1.344 113.159 114.554 -0.084 0.000 2.708 193 T HA -0.252 4.098 4.350 0.000 0.000 0.266 193 T C 2.035 176.710 174.700 -0.042 0.000 1.037 193 T CA 1.548 63.587 62.100 -0.102 0.000 1.146 193 T CB -0.889 67.918 68.868 -0.102 0.000 0.865 193 T HN 0.588 nan 8.240 nan 0.000 0.435 194 C N 0.755 120.066 119.300 0.018 0.000 2.413 194 C HA -0.052 4.409 4.460 0.000 0.000 0.278 194 C C 2.570 177.608 174.990 0.080 0.000 1.224 194 C CA 0.517 59.582 59.018 0.078 0.000 1.732 194 C CB -1.264 26.579 27.740 0.172 0.000 2.050 194 C HN 0.538 nan 8.230 nan 0.000 0.463 195 I N 0.495 121.097 120.570 0.053 0.000 2.315 195 I HA -0.133 4.037 4.170 0.000 0.000 0.248 195 I C 2.309 178.472 176.117 0.076 0.000 1.117 195 I CA 1.657 62.983 61.300 0.042 0.000 1.404 195 I CB -0.360 37.643 38.000 0.005 0.000 1.071 195 I HN 0.285 nan 8.210 nan 0.000 0.419 196 M N -1.124 118.550 119.600 0.123 0.000 2.117 196 M HA -0.238 4.242 4.480 0.000 0.000 0.262 196 M C 2.333 178.844 176.300 0.352 0.000 1.065 196 M CA 1.704 57.161 55.300 0.262 0.000 1.114 196 M CB -1.416 31.323 32.600 0.232 0.000 1.361 196 M HN 0.296 nan 8.290 nan 0.000 0.408 197 Y N 1.119 121.501 120.300 0.136 0.000 2.207 197 Y HA -0.158 4.392 4.550 0.000 0.000 0.287 197 Y C 2.403 178.251 175.900 -0.086 0.000 1.156 197 Y CA 1.474 59.550 58.100 -0.039 0.000 1.182 197 Y CB -0.679 37.667 38.460 -0.191 0.000 0.979 197 Y HN 0.211 nan 8.280 nan 0.000 0.521 198 A N 0.040 122.854 122.820 -0.010 0.000 1.873 198 A HA -0.138 4.182 4.320 0.000 0.000 0.215 198 A C 2.392 179.914 177.584 -0.103 0.000 1.186 198 A CA 1.739 53.716 52.037 -0.100 0.000 0.616 198 A CB -1.063 17.915 19.000 -0.036 0.000 0.823 198 A HN 0.472 nan 8.150 nan 0.000 0.442 199 I N -1.757 118.769 120.570 -0.073 0.000 2.163 199 I HA -0.272 3.898 4.170 0.000 0.000 0.243 199 I C 2.276 178.361 176.117 -0.053 0.000 1.085 199 I CA 1.502 62.682 61.300 -0.200 0.000 1.347 199 I CB -0.406 37.511 38.000 -0.139 0.000 1.044 199 I HN 0.284 nan 8.210 nan 0.000 0.408 200 F N 1.003 120.850 119.950 -0.172 0.000 2.171 200 F HA -0.218 4.309 4.527 0.000 0.000 0.300 200 F C 2.678 178.351 175.800 -0.211 0.000 1.090 200 F CA 1.471 59.350 58.000 -0.202 0.000 1.293 200 F CB -0.538 38.190 39.000 -0.453 0.000 1.013 200 F HN 0.112 nan 8.300 nan 0.000 0.486 201 Q N -0.692 119.046 119.800 -0.103 0.000 2.137 201 Q HA -0.195 4.145 4.340 0.000 0.000 0.198 201 Q C 2.078 178.023 176.000 -0.093 0.000 0.960 201 Q CA 1.292 57.005 55.803 -0.150 0.000 0.847 201 Q CB -0.190 28.391 28.738 -0.262 0.000 0.915 201 Q HN 0.263 nan 8.270 nan 0.000 0.448 202 E N 1.471 121.622 120.200 -0.081 0.000 2.058 202 E HA -0.170 4.180 4.350 0.000 0.000 0.194 202 E C 1.274 177.875 176.600 0.002 0.000 0.997 202 E CA 1.426 57.808 56.400 -0.030 0.000 0.801 202 E CB 0.093 29.777 29.700 -0.026 0.000 0.746 202 E HN 0.132 nan 8.360 nan 0.000 0.450 203 R N -0.040 120.449 120.500 -0.018 0.000 2.317 203 R HA 0.065 4.405 4.340 0.000 0.000 0.208 203 R C -0.026 176.248 176.300 -0.043 0.000 0.914 203 R CA 0.614 56.708 56.100 -0.010 0.000 1.060 203 R CB 0.137 30.425 30.300 -0.021 0.000 1.015 203 R HN 0.107 nan 8.270 nan 0.000 0.498 204 D N 0.095 120.464 120.400 -0.052 0.000 2.837 204 D HA -0.184 4.456 4.640 0.000 0.000 0.230 204 D C 0.411 176.683 176.300 -0.047 0.000 1.152 204 D CA 0.487 54.458 54.000 -0.048 0.000 0.736 204 D CB -0.993 39.781 40.800 -0.044 0.000 1.084 204 D HN 0.263 nan 8.370 nan 0.000 0.429 205 L N -0.559 120.630 121.223 -0.057 0.000 2.217 205 L HA -0.038 4.302 4.340 0.000 0.000 0.211 205 L C 2.487 179.476 176.870 0.199 0.000 1.107 205 L CA 0.465 55.320 54.840 0.025 0.000 0.783 205 L CB -0.202 41.654 42.059 -0.338 0.000 0.919 205 L HN 0.262 nan 8.230 nan 0.000 0.442 206 L N -0.634 120.680 121.223 0.153 0.000 2.056 206 L HA -0.162 4.179 4.340 0.000 0.000 0.207 206 L C 2.677 179.606 176.870 0.098 0.000 1.078 206 L CA 1.018 55.950 54.840 0.154 0.000 0.749 206 L CB -0.510 41.588 42.059 0.065 0.000 0.901 206 L HN 0.199 nan 8.230 nan 0.000 0.433 207 K N -0.245 120.173 120.400 0.031 0.000 2.031 207 K HA -0.061 4.259 4.320 0.000 0.000 0.205 207 K C 2.129 178.696 176.600 -0.055 0.000 1.049 207 K CA 1.613 57.896 56.287 -0.007 0.000 0.939 207 K CB -0.701 31.781 32.500 -0.029 0.000 0.717 207 K HN 0.239 nan 8.250 nan 0.000 0.438 208 T N 0.917 115.389 114.554 -0.137 0.000 2.759 208 T HA -0.109 4.241 4.350 0.000 0.000 0.269 208 T C 1.186 175.568 174.700 -0.530 0.000 1.042 208 T CA 1.298 63.170 62.100 -0.380 0.000 1.140 208 T CB -0.170 68.352 68.868 -0.576 0.000 0.864 208 T HN 0.078 nan 8.240 nan 0.000 0.455 209 F N 0.622 120.607 119.950 0.059 0.000 2.647 209 F HA 0.430 4.957 4.527 0.000 0.000 0.300 209 F C 0.674 176.525 175.800 0.085 0.000 1.106 209 F CA -0.857 57.193 58.000 0.085 0.000 1.313 209 F CB -0.263 38.816 39.000 0.133 0.000 1.007 209 F HN -0.149 nan 8.300 nan 0.000 0.536 210 R N 1.156 121.747 120.500 0.151 0.000 3.188 210 R HA -0.193 4.147 4.340 0.000 0.000 0.247 210 R C -0.916 175.467 176.300 0.139 0.000 0.918 210 R CA 0.370 56.539 56.100 0.115 0.000 0.629 210 R CB -2.282 28.069 30.300 0.084 0.000 1.087 210 R HN 0.317 nan 8.270 nan 0.000 0.462 211 I N 1.015 121.683 120.570 0.164 0.000 2.355 211 I HA 0.134 4.304 4.170 0.000 0.000 0.288 211 I C 0.982 177.178 176.117 0.131 0.000 0.999 211 I CA -0.560 60.834 61.300 0.157 0.000 1.163 211 I CB 1.767 39.901 38.000 0.224 0.000 1.316 211 I HN 0.240 nan 8.210 nan 0.000 0.454 212 S N 3.392 119.154 115.700 0.103 0.000 2.585 212 S HA 0.189 4.659 4.470 0.000 0.000 0.273 212 S C 1.124 175.807 174.600 0.138 0.000 1.339 212 S CA -0.601 57.659 58.200 0.099 0.000 1.028 212 S CB 1.577 64.814 63.200 0.061 0.000 0.906 212 S HN 0.601 nan 8.310 nan 0.000 0.528 213 S N 1.102 116.894 115.700 0.153 0.000 2.365 213 S HA -0.179 4.292 4.470 0.000 0.000 0.225 213 S C 1.539 176.205 174.600 0.111 0.000 1.039 213 S CA 1.847 60.158 58.200 0.185 0.000 1.033 213 S CB -0.792 62.547 63.200 0.231 0.000 0.887 213 S HN 0.952 nan 8.310 nan 0.000 0.447 214 D N 0.590 121.044 120.400 0.089 0.000 2.116 214 D HA -0.113 4.527 4.640 0.000 0.000 0.193 214 D C 1.955 178.287 176.300 0.053 0.000 0.998 214 D CA 1.857 55.893 54.000 0.060 0.000 0.836 214 D CB -0.417 40.405 40.800 0.036 0.000 0.951 214 D HN 0.328 nan 8.370 nan 0.000 0.449 215 T N -0.582 114.004 114.554 0.052 0.000 2.737 215 T HA -0.115 4.235 4.350 0.000 0.000 0.265 215 T C 1.656 176.385 174.700 0.048 0.000 1.038 215 T CA 1.034 63.161 62.100 0.045 0.000 1.144 215 T CB -0.647 68.236 68.868 0.026 0.000 0.866 215 T HN 0.194 nan 8.240 nan 0.000 0.434 216 F N 1.822 121.728 119.950 -0.073 0.000 2.069 216 F HA -0.108 4.419 4.527 0.000 0.000 0.298 216 F C 2.017 177.723 175.800 -0.156 0.000 1.113 216 F CA 1.102 59.023 58.000 -0.132 0.000 1.214 216 F CB -0.336 38.574 39.000 -0.150 0.000 0.978 216 F HN 0.005 nan 8.300 nan 0.000 0.474 217 I N 0.050 120.559 120.570 -0.102 0.000 2.286 217 I HA -0.254 3.916 4.170 0.000 0.000 0.248 217 I C 2.302 178.317 176.117 -0.170 0.000 1.115 217 I CA 1.642 62.800 61.300 -0.236 0.000 1.392 217 I CB -1.855 36.022 38.000 -0.205 0.000 1.065 217 I HN 0.198 nan 8.210 nan 0.000 0.418 218 T N 0.106 114.616 114.554 -0.072 0.000 2.746 218 T HA -0.223 4.127 4.350 0.000 0.000 0.267 218 T C 1.845 176.500 174.700 -0.075 0.000 1.039 218 T CA 1.351 63.432 62.100 -0.031 0.000 1.142 218 T CB -0.457 68.446 68.868 0.058 0.000 0.866 218 T HN 0.302 nan 8.240 nan 0.000 0.444 219 Y N 1.581 121.752 120.300 -0.215 0.000 2.133 219 Y HA -0.107 4.443 4.550 0.000 0.000 0.287 219 Y C 2.296 178.026 175.900 -0.284 0.000 1.134 219 Y CA 1.198 59.151 58.100 -0.245 0.000 1.133 219 Y CB -0.341 37.928 38.460 -0.318 0.000 0.987 219 Y HN -0.017 nan 8.280 nan 0.000 0.502 220 M N -0.371 118.938 119.600 -0.485 0.000 2.082 220 M HA -0.274 4.206 4.480 0.000 0.000 0.258 220 M C 2.063 178.158 176.300 -0.343 0.000 1.069 220 M CA 1.646 56.645 55.300 -0.501 0.000 1.102 220 M CB -1.157 31.104 32.600 -0.566 0.000 1.336 220 M HN 0.391 nan 8.290 nan 0.000 0.404 221 M N -0.791 118.660 119.600 -0.248 0.000 2.159 221 M HA -0.125 4.355 4.480 0.000 0.000 0.263 221 M C 2.132 178.357 176.300 -0.125 0.000 1.063 221 M CA 1.540 56.758 55.300 -0.136 0.000 1.110 221 M CB -1.736 30.817 32.600 -0.078 0.000 1.374 221 M HN 0.275 nan 8.290 nan 0.000 0.411 222 T N 1.453 115.900 114.554 -0.179 0.000 2.737 222 T HA -0.116 4.235 4.350 0.000 0.000 0.265 222 T C 1.864 176.496 174.700 -0.113 0.000 1.038 222 T CA 1.152 63.178 62.100 -0.122 0.000 1.144 222 T CB -0.336 68.433 68.868 -0.165 0.000 0.866 222 T HN 0.260 nan 8.240 nan 0.000 0.434 223 L N 1.329 122.325 121.223 -0.377 0.000 2.017 223 L HA -0.028 4.312 4.340 0.000 0.000 0.208 223 L C 2.462 179.338 176.870 0.010 0.000 1.073 223 L CA 2.030 56.685 54.840 -0.309 0.000 0.745 223 L CB -0.594 41.131 42.059 -0.556 0.000 0.894 223 L HN 0.248 nan 8.230 nan 0.000 0.432 224 E N -0.589 119.595 120.200 -0.028 0.000 2.085 224 E HA -0.318 4.032 4.350 0.000 0.000 0.194 224 E C 1.799 178.475 176.600 0.126 0.000 0.994 224 E CA 1.731 58.168 56.400 0.061 0.000 0.801 224 E CB -0.212 29.460 29.700 -0.046 0.000 0.743 224 E HN 0.620 nan 8.360 nan 0.000 0.453 225 D N -1.259 119.181 120.400 0.067 0.000 2.265 225 D HA -0.139 4.501 4.640 0.000 0.000 0.208 225 D C 0.946 177.244 176.300 -0.003 0.000 0.977 225 D CA 0.918 54.935 54.000 0.030 0.000 0.871 225 D CB 0.056 40.855 40.800 -0.001 0.000 0.925 225 D HN 0.310 nan 8.370 nan 0.000 0.485 226 H N -2.035 117.054 119.070 0.032 0.000 2.539 226 H HA 0.173 4.729 4.556 0.000 0.000 0.267 226 H C -0.538 174.792 175.328 0.002 0.000 0.982 226 H CA 0.088 56.144 56.048 0.013 0.000 1.146 226 H CB 0.023 29.739 29.762 -0.078 0.000 1.382 226 H HN 0.137 nan 8.280 nan 0.000 0.577 227 Y N 0.868 121.225 120.300 0.096 0.000 2.326 227 Y HA 0.124 4.674 4.550 0.000 0.000 0.337 227 Y C 0.356 176.351 175.900 0.157 0.000 1.023 227 Y CA -0.595 57.545 58.100 0.067 0.000 1.143 227 Y CB 0.341 38.800 38.460 -0.002 0.000 1.183 227 Y HN 0.254 nan 8.280 nan 0.000 0.485 228 H N 1.770 120.918 119.070 0.131 0.000 3.026 228 H HA -0.004 4.552 4.556 0.000 0.000 0.289 228 H C 1.052 176.432 175.328 0.087 0.000 1.022 228 H CA 0.199 56.297 56.048 0.083 0.000 1.477 228 H CB 0.864 30.674 29.762 0.080 0.000 1.510 228 H HN 0.808 nan 8.280 nan 0.000 0.535 229 S N 1.852 117.649 115.700 0.162 0.000 2.474 229 S HA -0.169 4.301 4.470 0.000 0.000 0.235 229 S C 1.251 175.901 174.600 0.083 0.000 0.997 229 S CA 0.947 59.205 58.200 0.097 0.000 0.949 229 S CB 0.039 63.271 63.200 0.052 0.000 0.766 229 S HN 0.761 nan 8.310 nan 0.000 0.517 230 D N 0.914 121.370 120.400 0.092 0.000 2.328 230 D HA 0.126 4.766 4.640 0.000 0.000 0.221 230 D C 0.036 176.394 176.300 0.097 0.000 1.072 230 D CA -0.258 53.785 54.000 0.072 0.000 0.850 230 D CB -0.248 40.576 40.800 0.040 0.000 0.922 230 D HN 0.298 nan 8.370 nan 0.000 0.516 231 V N 1.195 121.191 119.914 0.136 0.000 2.383 231 V HA 0.449 4.569 4.120 0.000 0.000 0.275 231 V C 1.540 177.687 176.094 0.089 0.000 1.036 231 V CA -0.266 62.112 62.300 0.129 0.000 0.889 231 V CB 1.017 32.940 31.823 0.166 0.000 0.985 231 V HN 0.228 nan 8.190 nan 0.000 0.459 232 A N 4.413 127.274 122.820 0.069 0.000 1.948 232 A HA -0.229 4.091 4.320 0.000 0.000 0.220 232 A C 1.790 179.415 177.584 0.069 0.000 1.177 232 A CA 2.377 54.446 52.037 0.053 0.000 0.636 232 A CB -0.380 18.639 19.000 0.031 0.000 0.815 232 A HN 0.954 nan 8.150 nan 0.000 0.449 233 Y N -1.552 118.672 120.300 -0.128 0.000 2.576 233 Y HA 0.207 4.757 4.550 0.000 0.000 0.282 233 Y C 1.101 176.821 175.900 -0.299 0.000 1.139 233 Y CA 0.509 58.468 58.100 -0.235 0.000 1.265 233 Y CB 0.250 38.420 38.460 -0.484 0.000 1.376 233 Y HN 0.373 nan 8.280 nan 0.000 0.511 234 H N 1.947 120.995 119.070 -0.037 0.000 3.332 234 H HA 0.153 4.709 4.556 0.000 0.000 0.235 234 H C -0.647 174.706 175.328 0.042 0.000 1.633 234 H CA -0.108 55.865 56.048 -0.125 0.000 1.288 234 H CB -1.048 28.466 29.762 -0.413 0.000 1.547 234 H HN 0.416 nan 8.280 nan 0.000 0.622 235 N N -1.537 117.215 118.700 0.086 0.000 2.671 235 N HA 0.069 4.809 4.740 0.000 0.000 0.303 235 N C 1.219 176.684 175.510 -0.075 0.000 1.277 235 N CA -0.301 52.825 53.050 0.127 0.000 0.933 235 N CB 0.477 39.000 38.487 0.060 0.000 1.190 235 N HN 0.051 nan 8.380 nan 0.000 0.600 236 S N -0.968 114.618 115.700 -0.191 0.000 2.440 236 S HA -0.160 4.310 4.470 0.000 0.000 0.238 236 S C 1.525 175.902 174.600 -0.372 0.000 1.010 236 S CA 0.544 58.430 58.200 -0.523 0.000 0.972 236 S CB -0.567 62.442 63.200 -0.319 0.000 0.774 236 S HN 0.499 nan 8.310 nan 0.000 0.501 237 L N 1.503 122.599 121.223 -0.211 0.000 2.093 237 L HA -0.006 4.334 4.340 0.000 0.000 0.208 237 L C 2.462 179.271 176.870 -0.102 0.000 1.085 237 L CA 2.176 56.914 54.840 -0.170 0.000 0.755 237 L CB -0.861 41.088 42.059 -0.184 0.000 0.904 237 L HN 0.540 nan 8.230 nan 0.000 0.435 238 H N -0.529 118.389 119.070 -0.254 0.000 2.326 238 H HA -0.045 4.511 4.556 0.000 0.000 0.301 238 H C 2.062 177.194 175.328 -0.326 0.000 1.081 238 H CA 1.683 57.466 56.048 -0.442 0.000 1.334 238 H CB -0.245 29.135 29.762 -0.637 0.000 1.385 238 H HN 0.352 nan 8.280 nan 0.000 0.504 239 A N 1.271 123.784 122.820 -0.512 0.000 1.892 239 A HA -0.153 4.167 4.320 0.000 0.000 0.218 239 A C 2.693 180.057 177.584 -0.367 0.000 1.188 239 A CA 2.279 54.011 52.037 -0.507 0.000 0.631 239 A CB -1.572 16.921 19.000 -0.844 0.000 0.822 239 A HN 0.669 nan 8.150 nan 0.000 0.447 240 A N -0.155 122.466 122.820 -0.331 0.000 1.908 240 A HA -0.242 4.078 4.320 0.000 0.000 0.218 240 A C 1.869 179.335 177.584 -0.196 0.000 1.181 240 A CA 2.349 54.257 52.037 -0.215 0.000 0.627 240 A CB -0.784 18.107 19.000 -0.182 0.000 0.818 240 A HN 0.574 nan 8.150 nan 0.000 0.445 241 D N -0.585 119.669 120.400 -0.243 0.000 2.117 241 D HA -0.114 4.526 4.640 0.000 0.000 0.197 241 D C 1.747 177.867 176.300 -0.299 0.000 0.987 241 D CA 1.575 55.425 54.000 -0.250 0.000 0.829 241 D CB -0.112 40.511 40.800 -0.294 0.000 0.961 241 D HN 0.159 nan 8.370 nan 0.000 0.460 242 V N 0.548 120.240 119.914 -0.369 0.000 2.453 242 V HA -0.107 4.013 4.120 0.000 0.000 0.247 242 V C 2.555 178.539 176.094 -0.185 0.000 1.048 242 V CA 1.487 63.595 62.300 -0.320 0.000 1.049 242 V CB -0.795 30.767 31.823 -0.435 0.000 0.672 242 V HN 0.324 nan 8.190 nan 0.000 0.457 243 A N -0.588 122.148 122.820 -0.140 0.000 1.865 243 A HA -0.297 4.023 4.320 0.000 0.000 0.217 243 A C 2.268 179.865 177.584 0.023 0.000 1.191 243 A CA 2.093 54.110 52.037 -0.034 0.000 0.623 243 A CB -0.631 18.360 19.000 -0.015 0.000 0.826 243 A HN 0.486 nan 8.150 nan 0.000 0.444 244 Q N 0.044 119.838 119.800 -0.010 0.000 2.084 244 Q HA -0.132 4.208 4.340 0.000 0.000 0.202 244 Q C 2.289 178.332 176.000 0.072 0.000 0.978 244 Q CA 1.981 57.815 55.803 0.052 0.000 0.844 244 Q CB -0.265 28.470 28.738 -0.005 0.000 0.898 244 Q HN 0.598 nan 8.270 nan 0.000 0.426 245 S N -0.002 115.660 115.700 -0.063 0.000 2.368 245 S HA -0.099 4.371 4.470 0.000 0.000 0.225 245 S C 1.964 176.648 174.600 0.139 0.000 1.030 245 S CA 1.593 59.747 58.200 -0.076 0.000 0.999 245 S CB -0.334 62.685 63.200 -0.301 0.000 0.844 245 S HN 0.470 nan 8.310 nan 0.000 0.459 246 T N 0.717 115.306 114.554 0.058 0.000 2.746 246 T HA -0.153 4.197 4.350 0.000 0.000 0.267 246 T C 1.717 176.483 174.700 0.110 0.000 1.039 246 T CA 1.778 63.910 62.100 0.054 0.000 1.142 246 T CB -0.480 68.388 68.868 0.000 0.000 0.866 246 T HN 0.629 nan 8.240 nan 0.000 0.444 247 H N 1.050 120.156 119.070 0.060 0.000 2.352 247 H HA -0.047 4.509 4.556 0.000 0.000 0.299 247 H C 1.956 177.354 175.328 0.116 0.000 1.097 247 H CA 1.587 57.680 56.048 0.075 0.000 1.311 247 H CB -0.619 29.185 29.762 0.071 0.000 1.377 247 H HN 0.148 nan 8.280 nan 0.000 0.504 248 V N 0.715 120.635 119.914 0.010 0.000 2.307 248 V HA -0.225 3.895 4.120 0.000 0.000 0.245 248 V C 2.763 178.908 176.094 0.085 0.000 1.045 248 V CA 1.797 64.117 62.300 0.034 0.000 1.024 248 V CB -0.654 31.372 31.823 0.338 0.000 0.651 248 V HN 0.418 nan 8.190 nan 0.000 0.449 249 L N -0.694 120.633 121.223 0.174 0.000 2.079 249 L HA -0.200 4.140 4.340 0.000 0.000 0.210 249 L C 2.399 179.372 176.870 0.172 0.000 1.081 249 L CA 1.411 56.346 54.840 0.158 0.000 0.752 249 L CB -0.559 41.536 42.059 0.059 0.000 0.896 249 L HN 0.311 nan 8.230 nan 0.000 0.433 250 L N -0.993 120.288 121.223 0.096 0.000 2.191 250 L HA -0.173 4.167 4.340 0.000 0.000 0.212 250 L C 2.112 179.057 176.870 0.125 0.000 1.103 250 L CA 0.840 55.748 54.840 0.113 0.000 0.769 250 L CB -0.202 41.881 42.059 0.039 0.000 0.908 250 L HN 0.152 nan 8.230 nan 0.000 0.438 251 S N -1.679 114.046 115.700 0.041 0.000 2.577 251 S HA -0.001 4.469 4.470 0.000 0.000 0.219 251 S C 0.819 175.454 174.600 0.058 0.000 0.962 251 S CA -0.070 58.147 58.200 0.029 0.000 0.921 251 S CB -0.097 63.070 63.200 -0.054 0.000 0.789 251 S HN 0.332 nan 8.310 nan 0.000 0.497 252 T N 3.452 118.070 114.554 0.106 0.000 2.908 252 T HA 0.079 4.429 4.350 0.000 0.000 0.301 252 T C -1.684 173.052 174.700 0.061 0.000 1.019 252 T CA -1.295 60.865 62.100 0.100 0.000 1.152 252 T CB 0.636 69.615 68.868 0.186 0.000 0.966 252 T HN 0.031 nan 8.240 nan 0.000 0.540 253 P HA -0.152 nan 4.420 nan 0.000 0.218 253 P C 1.192 178.483 177.300 -0.015 0.000 1.152 253 P CA 1.467 64.570 63.100 0.006 0.000 0.857 253 P CB 0.006 31.704 31.700 -0.002 0.000 0.787 254 A N -1.367 121.435 122.820 -0.030 0.000 2.067 254 A HA -0.069 4.251 4.320 0.000 0.000 0.219 254 A C 1.899 179.435 177.584 -0.081 0.000 1.158 254 A CA 1.080 53.075 52.037 -0.070 0.000 0.661 254 A CB -1.228 17.704 19.000 -0.114 0.000 0.801 254 A HN 0.184 nan 8.150 nan 0.000 0.452 255 L N -0.079 121.121 121.223 -0.038 0.000 2.667 255 L HA 0.096 4.437 4.340 0.000 0.000 0.232 255 L C 0.404 177.244 176.870 -0.049 0.000 1.138 255 L CA -0.325 54.484 54.840 -0.051 0.000 0.921 255 L CB -0.042 42.080 42.059 0.104 0.000 1.180 255 L HN 0.354 nan 8.230 nan 0.000 0.487 256 D N 1.565 121.949 120.400 -0.027 0.000 2.493 256 D HA 0.016 4.656 4.640 0.000 0.000 0.240 256 D C 1.028 177.301 176.300 -0.045 0.000 1.142 256 D CA 1.048 55.039 54.000 -0.015 0.000 0.872 256 D CB 1.004 41.797 40.800 -0.011 0.000 1.173 256 D HN 0.258 nan 8.370 nan 0.000 0.467 257 A N 2.611 125.418 122.820 -0.022 0.000 2.979 257 A HA -0.223 4.097 4.320 0.000 0.000 0.260 257 A C 1.465 178.998 177.584 -0.086 0.000 1.282 257 A CA 1.138 53.155 52.037 -0.033 0.000 0.971 257 A CB -1.732 17.248 19.000 -0.033 0.000 1.124 257 A HN 0.462 nan 8.150 nan 0.000 0.826 258 V N -1.587 118.219 119.914 -0.179 0.000 2.331 258 V HA 0.117 4.237 4.120 0.000 0.000 0.242 258 V C 1.236 177.103 176.094 -0.378 0.000 1.034 258 V CA 1.870 63.936 62.300 -0.389 0.000 1.027 258 V CB -0.376 31.000 31.823 -0.746 0.000 0.667 258 V HN 0.526 nan 8.190 nan 0.000 0.457 259 F N 0.896 120.865 119.950 0.031 0.000 2.379 259 F HA 0.473 5.001 4.527 0.000 0.000 0.332 259 F C 1.009 176.841 175.800 0.054 0.000 1.096 259 F CA -0.891 57.137 58.000 0.047 0.000 1.105 259 F CB 0.554 39.587 39.000 0.055 0.000 1.189 259 F HN 0.015 nan 8.300 nan 0.000 0.515 260 T N -2.305 112.415 114.554 0.276 0.000 2.754 260 T HA 0.124 4.474 4.350 0.000 0.000 0.286 260 T C 0.786 175.609 174.700 0.206 0.000 0.997 260 T CA -0.714 61.500 62.100 0.189 0.000 0.982 260 T CB 0.782 69.750 68.868 0.167 0.000 1.027 260 T HN 0.525 nan 8.240 nan 0.000 0.529 261 D N -0.187 120.331 120.400 0.195 0.000 2.178 261 D HA -0.069 4.571 4.640 0.000 0.000 0.201 261 D C 1.925 178.457 176.300 0.385 0.000 0.980 261 D CA 0.677 54.836 54.000 0.264 0.000 0.842 261 D CB -0.172 40.742 40.800 0.190 0.000 0.948 261 D HN 0.379 nan 8.370 nan 0.000 0.472 262 L N 1.432 122.876 121.223 0.369 0.000 2.083 262 L HA -0.138 4.202 4.340 0.000 0.000 0.209 262 L C 1.932 178.835 176.870 0.055 0.000 1.083 262 L CA 1.661 56.603 54.840 0.170 0.000 0.752 262 L CB -0.274 41.871 42.059 0.143 0.000 0.899 262 L HN -0.075 nan 8.230 nan 0.000 0.433 263 E N -0.613 119.654 120.200 0.112 0.000 2.107 263 E HA -0.177 4.173 4.350 0.000 0.000 0.191 263 E C 2.267 178.852 176.600 -0.026 0.000 0.982 263 E CA 1.361 57.797 56.400 0.060 0.000 0.809 263 E CB -0.129 29.661 29.700 0.151 0.000 0.756 263 E HN 0.545 nan 8.360 nan 0.000 0.459 264 I N 0.741 121.325 120.570 0.023 0.000 2.252 264 I HA -0.231 3.939 4.170 0.000 0.000 0.245 264 I C 2.395 178.511 176.117 -0.002 0.000 1.102 264 I CA 0.454 61.752 61.300 -0.003 0.000 1.385 264 I CB -0.089 37.948 38.000 0.062 0.000 1.064 264 I HN 0.144 nan 8.210 nan 0.000 0.414 265 L N 1.283 122.503 121.223 -0.006 0.000 2.017 265 L HA -0.169 4.171 4.340 0.000 0.000 0.208 265 L C 2.578 179.495 176.870 0.078 0.000 1.073 265 L CA 2.208 57.022 54.840 -0.043 0.000 0.745 265 L CB -0.842 41.041 42.059 -0.294 0.000 0.894 265 L HN 0.189 nan 8.230 nan 0.000 0.432 266 A N -0.376 122.456 122.820 0.020 0.000 1.883 266 A HA -0.159 4.161 4.320 0.000 0.000 0.217 266 A C 2.470 180.142 177.584 0.146 0.000 1.186 266 A CA 2.230 54.321 52.037 0.091 0.000 0.624 266 A CB -1.346 17.674 19.000 0.033 0.000 0.822 266 A HN 0.609 nan 8.150 nan 0.000 0.444 267 A N -0.186 122.662 122.820 0.046 0.000 1.877 267 A HA -0.103 4.218 4.320 0.000 0.000 0.216 267 A C 2.146 179.773 177.584 0.073 0.000 1.186 267 A CA 1.644 53.688 52.037 0.013 0.000 0.620 267 A CB -0.638 18.303 19.000 -0.099 0.000 0.822 267 A HN 0.513 nan 8.150 nan 0.000 0.443 268 I N -1.974 118.671 120.570 0.125 0.000 2.315 268 I HA -0.182 3.988 4.170 0.000 0.000 0.248 268 I C 2.341 178.627 176.117 0.282 0.000 1.117 268 I CA 1.314 62.728 61.300 0.191 0.000 1.404 268 I CB -0.309 37.822 38.000 0.219 0.000 1.071 268 I HN 0.446 nan 8.210 nan 0.000 0.419 269 F N 2.011 122.090 119.950 0.214 0.000 2.146 269 F HA -0.171 4.356 4.527 0.000 0.000 0.298 269 F C 2.476 178.356 175.800 0.133 0.000 1.096 269 F CA 1.304 59.441 58.000 0.229 0.000 1.275 269 F CB -0.392 38.781 39.000 0.289 0.000 1.008 269 F HN -0.013 nan 8.300 nan 0.000 0.480 270 A N 0.663 123.533 122.820 0.083 0.000 1.883 270 A HA -0.103 4.217 4.320 0.000 0.000 0.217 270 A C 2.451 180.000 177.584 -0.059 0.000 1.186 270 A CA 2.024 54.038 52.037 -0.038 0.000 0.624 270 A CB -1.646 17.397 19.000 0.072 0.000 0.822 270 A HN 0.530 nan 8.150 nan 0.000 0.444 271 A N -0.217 122.587 122.820 -0.027 0.000 1.908 271 A HA 0.124 4.444 4.320 0.000 0.000 0.218 271 A C 2.492 180.093 177.584 0.028 0.000 1.181 271 A CA 2.204 54.210 52.037 -0.051 0.000 0.627 271 A CB -0.995 17.965 19.000 -0.068 0.000 0.818 271 A HN 1.116 nan 8.150 nan 0.000 0.445 272 A N 0.237 123.036 122.820 -0.035 0.000 1.969 272 A HA -0.006 4.314 4.320 0.000 0.000 0.218 272 A C 1.997 179.544 177.584 -0.062 0.000 1.169 272 A CA 1.488 53.486 52.037 -0.064 0.000 0.635 272 A CB -0.653 18.320 19.000 -0.045 0.000 0.810 272 A HN 1.065 nan 8.150 nan 0.000 0.445 273 I N -3.485 116.965 120.570 -0.201 0.000 3.956 273 I HA 0.081 4.251 4.170 0.000 0.000 0.333 273 I C 1.915 177.957 176.117 -0.126 0.000 1.302 273 I CA 0.635 61.815 61.300 -0.201 0.000 1.122 273 I CB -0.507 37.192 38.000 -0.502 0.000 1.013 273 I HN 0.459 nan 8.210 nan 0.000 0.405 274 H N 0.992 119.982 119.070 -0.134 0.000 2.460 274 H HA -0.166 4.390 4.556 0.000 0.000 0.297 274 H C 0.129 175.242 175.328 -0.359 0.000 1.103 274 H CA 1.789 57.760 56.048 -0.128 0.000 1.292 274 H CB -0.225 29.502 29.762 -0.058 0.000 1.376 274 H HN 0.418 nan 8.280 nan 0.000 0.531 275 D N 1.090 120.936 120.400 -0.924 0.000 2.599 275 D HA 0.131 4.771 4.640 0.000 0.000 0.249 275 D C -0.122 175.670 176.300 -0.847 0.000 1.313 275 D CA -0.294 53.022 54.000 -1.140 0.000 0.815 275 D CB 0.803 41.337 40.800 -0.444 0.000 1.077 275 D HN 0.112 nan 8.370 nan 0.000 0.492 276 V N 1.410 120.820 119.914 -0.841 0.000 2.694 276 V HA -0.056 4.064 4.120 0.000 0.000 0.306 276 V C 0.788 176.633 176.094 -0.415 0.000 1.054 276 V CA 0.852 62.481 62.300 -1.119 0.000 1.161 276 V CB 0.761 32.194 31.823 -0.651 0.000 0.916 276 V HN 0.368 nan 8.190 nan 0.000 0.490 277 D N 2.818 122.940 120.400 -0.465 0.000 2.945 277 D HA -0.224 4.416 4.640 0.000 0.000 0.225 277 D C 0.173 176.356 176.300 -0.195 0.000 1.158 277 D CA 1.309 55.201 54.000 -0.180 0.000 0.805 277 D CB -1.411 39.449 40.800 0.100 0.000 1.098 277 D HN 0.885 nan 8.370 nan 0.000 0.426 278 H N -0.047 118.841 119.070 -0.304 0.000 2.886 278 H HA 0.144 4.700 4.556 0.000 0.000 0.329 278 H C -1.509 173.607 175.328 -0.353 0.000 1.044 278 H CA -0.418 55.546 56.048 -0.140 0.000 1.456 278 H CB 1.278 30.986 29.762 -0.089 0.000 1.464 278 H HN 0.122 nan 8.280 nan 0.000 0.573 279 P HA 0.092 nan 4.420 nan 0.000 0.245 279 P C 0.609 178.049 177.300 0.234 0.000 1.206 279 P CA 1.210 64.403 63.100 0.155 0.000 0.781 279 P CB 0.653 32.400 31.700 0.078 0.000 0.994 280 G N -0.311 108.743 108.800 0.424 0.000 2.157 280 G HA2 -0.160 3.800 3.960 0.000 0.000 0.239 280 G HA3 -0.160 3.800 3.960 0.000 0.000 0.239 280 G C 0.039 175.020 174.900 0.135 0.000 0.982 280 G CA 0.052 45.282 45.100 0.218 0.000 0.650 280 G HN 0.540 nan 8.290 nan 0.000 0.527 281 V N -1.462 118.508 119.914 0.093 0.000 3.074 281 V HA 0.961 5.081 4.120 0.000 0.000 0.314 281 V C 0.719 176.838 176.094 0.041 0.000 1.117 281 V CA -0.046 62.185 62.300 -0.114 0.000 1.014 281 V CB 1.473 32.920 31.823 -0.627 0.000 1.057 281 V HN 1.343 nan 8.190 nan 0.000 0.438 282 S N 1.363 117.089 115.700 0.043 0.000 2.641 282 S HA 0.247 4.717 4.470 0.000 0.000 0.261 282 S C 0.781 175.420 174.600 0.064 0.000 1.257 282 S CA -0.025 58.214 58.200 0.065 0.000 0.983 282 S CB 0.286 63.507 63.200 0.036 0.000 0.990 282 S HN 0.808 nan 8.310 nan 0.000 0.572 283 N N 0.429 119.151 118.700 0.036 0.000 2.142 283 N HA -0.115 4.625 4.740 0.000 0.000 0.186 283 N C 1.778 177.321 175.510 0.056 0.000 1.023 283 N CA 1.308 54.373 53.050 0.024 0.000 0.852 283 N CB -0.732 37.763 38.487 0.013 0.000 0.998 283 N HN 0.719 nan 8.380 nan 0.000 0.424 284 Q N 0.154 119.990 119.800 0.060 0.000 2.135 284 Q HA -0.064 4.276 4.340 0.000 0.000 0.204 284 Q C 1.784 177.827 176.000 0.072 0.000 0.981 284 Q CA 1.118 56.950 55.803 0.048 0.000 0.856 284 Q CB -0.504 28.253 28.738 0.032 0.000 0.902 284 Q HN 0.365 nan 8.270 nan 0.000 0.425 285 F N -0.232 119.703 119.950 -0.025 0.000 2.102 285 F HA -0.131 4.396 4.527 0.000 0.000 0.298 285 F C 1.501 177.290 175.800 -0.019 0.000 1.105 285 F CA 1.329 59.318 58.000 -0.018 0.000 1.239 285 F CB -0.168 38.826 39.000 -0.009 0.000 0.991 285 F HN 0.088 nan 8.300 nan 0.000 0.474 286 L N -0.207 121.177 121.223 0.268 0.000 2.131 286 L HA -0.219 4.121 4.340 0.000 0.000 0.210 286 L C 2.406 179.288 176.870 0.020 0.000 1.092 286 L CA 1.203 56.129 54.840 0.143 0.000 0.759 286 L CB -0.691 41.419 42.059 0.085 0.000 0.903 286 L HN 0.203 nan 8.230 nan 0.000 0.435 287 I N -0.183 120.391 120.570 0.007 0.000 2.233 287 I HA -0.231 3.939 4.170 0.000 0.000 0.243 287 I C 2.143 178.224 176.117 -0.061 0.000 1.093 287 I CA 0.985 62.274 61.300 -0.018 0.000 1.380 287 I CB -0.423 37.573 38.000 -0.006 0.000 1.067 287 I HN 0.295 nan 8.210 nan 0.000 0.413 288 N N 0.594 119.233 118.700 -0.102 0.000 2.205 288 N HA -0.150 4.590 4.740 0.000 0.000 0.186 288 N C 1.733 177.129 175.510 -0.189 0.000 1.015 288 N CA 1.986 54.946 53.050 -0.149 0.000 0.862 288 N CB -0.598 37.771 38.487 -0.196 0.000 0.986 288 N HN 0.473 nan 8.380 nan 0.000 0.429 289 T N -2.341 112.070 114.554 -0.238 0.000 3.107 289 T HA 0.110 4.460 4.350 0.000 0.000 0.249 289 T C 0.202 174.841 174.700 -0.102 0.000 1.096 289 T CA -0.357 61.617 62.100 -0.211 0.000 1.012 289 T CB -0.082 68.614 68.868 -0.287 0.000 0.977 289 T HN 0.003 nan 8.240 nan 0.000 0.527 290 N N 1.921 120.575 118.700 -0.076 0.000 2.740 290 N HA -0.154 4.586 4.740 0.000 0.000 0.248 290 N C 0.068 175.559 175.510 -0.031 0.000 1.062 290 N CA 1.040 54.062 53.050 -0.046 0.000 0.704 290 N CB -2.083 36.379 38.487 -0.043 0.000 0.968 290 N HN 0.921 nan 8.380 nan 0.000 0.547 291 S N -1.242 114.446 115.700 -0.021 0.000 2.573 291 S HA 0.092 4.562 4.470 0.000 0.000 0.277 291 S C 1.378 175.964 174.600 -0.022 0.000 1.346 291 S CA -0.039 58.156 58.200 -0.009 0.000 1.034 291 S CB 1.899 65.106 63.200 0.013 0.000 0.879 291 S HN 0.366 nan 8.310 nan 0.000 0.528 292 E N 1.272 121.454 120.200 -0.029 0.000 2.097 292 E HA -0.186 4.164 4.350 0.000 0.000 0.196 292 E C 1.698 178.259 176.600 -0.066 0.000 1.000 292 E CA 1.511 57.883 56.400 -0.046 0.000 0.804 292 E CB -0.296 29.379 29.700 -0.042 0.000 0.740 292 E HN 0.805 nan 8.360 nan 0.000 0.454 293 L N 0.115 121.305 121.223 -0.055 0.000 2.046 293 L HA -0.170 4.170 4.340 0.000 0.000 0.208 293 L C 2.637 179.533 176.870 0.043 0.000 1.077 293 L CA 1.084 55.912 54.840 -0.020 0.000 0.747 293 L CB -0.426 41.612 42.059 -0.036 0.000 0.896 293 L HN 0.217 nan 8.230 nan 0.000 0.432 294 A N -0.296 122.539 122.820 0.024 0.000 1.969 294 A HA -0.168 4.153 4.320 0.000 0.000 0.218 294 A C 2.285 179.877 177.584 0.013 0.000 1.169 294 A CA 1.233 53.295 52.037 0.041 0.000 0.635 294 A CB -0.544 18.468 19.000 0.018 0.000 0.810 294 A HN 0.411 nan 8.150 nan 0.000 0.445 295 L N -1.299 119.908 121.223 -0.028 0.000 2.072 295 L HA -0.097 4.243 4.340 0.000 0.000 0.205 295 L C 2.598 179.419 176.870 -0.082 0.000 1.079 295 L CA 1.667 56.481 54.840 -0.044 0.000 0.752 295 L CB -0.202 41.828 42.059 -0.049 0.000 0.906 295 L HN 0.523 nan 8.230 nan 0.000 0.436 296 M N -1.116 118.387 119.600 -0.163 0.000 2.108 296 M HA -0.262 4.218 4.480 0.000 0.000 0.261 296 M C 1.034 177.094 176.300 -0.399 0.000 1.066 296 M CA 1.905 57.003 55.300 -0.337 0.000 1.107 296 M CB -0.044 32.238 32.600 -0.531 0.000 1.356 296 M HN 0.257 nan 8.290 nan 0.000 0.406 297 Y N 0.400 120.697 120.300 -0.004 0.000 2.571 297 Y HA 0.250 4.800 4.550 0.000 0.000 0.275 297 Y C 0.298 176.196 175.900 -0.002 0.000 1.179 297 Y CA -0.735 57.365 58.100 -0.000 0.000 1.242 297 Y CB -0.428 38.032 38.460 -0.001 0.000 1.126 297 Y HN 0.314 nan 8.280 nan 0.000 0.524 298 N N 1.515 120.266 118.700 0.085 0.000 2.714 298 N HA -0.229 4.511 4.740 0.000 0.000 0.253 298 N C -0.660 174.888 175.510 0.063 0.000 1.024 298 N CA 1.364 54.448 53.050 0.056 0.000 0.726 298 N CB -1.107 37.409 38.487 0.049 0.000 0.908 298 N HN 0.495 nan 8.380 nan 0.000 0.542 299 D N -1.823 118.617 120.400 0.066 0.000 2.931 299 D HA -0.236 4.404 4.640 0.000 0.000 0.228 299 D C 0.195 176.524 176.300 0.049 0.000 1.180 299 D CA 1.549 55.579 54.000 0.050 0.000 0.784 299 D CB -0.632 40.184 40.800 0.027 0.000 1.093 299 D HN 0.696 nan 8.370 nan 0.000 0.421 300 E N 0.038 120.278 120.200 0.066 0.000 2.102 300 E HA 0.434 4.784 4.350 0.000 0.000 0.263 300 E C -0.392 176.214 176.600 0.010 0.000 0.894 300 E CA -0.679 55.745 56.400 0.041 0.000 0.746 300 E CB 0.694 30.422 29.700 0.047 0.000 1.129 300 E HN 0.032 nan 8.360 nan 0.000 0.416 301 S N 2.543 118.239 115.700 -0.007 0.000 3.628 301 S HA -0.165 4.305 4.470 0.000 0.000 0.373 301 S C 1.205 175.738 174.600 -0.112 0.000 0.968 301 S CA 0.497 58.672 58.200 -0.041 0.000 1.215 301 S CB -1.766 61.408 63.200 -0.043 0.000 0.912 301 S HN 0.474 nan 8.310 nan 0.000 0.495 302 V N 0.636 120.509 119.914 -0.070 0.000 2.231 302 V HA -0.281 3.839 4.120 0.000 0.000 0.248 302 V C 2.290 178.264 176.094 -0.199 0.000 1.054 302 V CA 2.556 64.811 62.300 -0.075 0.000 1.015 302 V CB -0.583 31.244 31.823 0.006 0.000 0.638 302 V HN 0.688 nan 8.190 nan 0.000 0.444 303 L N -0.475 120.607 121.223 -0.235 0.000 2.017 303 L HA -0.202 4.138 4.340 0.000 0.000 0.208 303 L C 2.687 179.162 176.870 -0.658 0.000 1.073 303 L CA 1.634 56.190 54.840 -0.474 0.000 0.745 303 L CB -0.684 41.109 42.059 -0.444 0.000 0.894 303 L HN 0.322 nan 8.230 nan 0.000 0.432 304 E N 0.085 120.137 120.200 -0.246 0.000 2.058 304 E HA -0.202 4.149 4.350 0.000 0.000 0.194 304 E C 1.992 178.502 176.600 -0.151 0.000 0.997 304 E CA 1.107 57.493 56.400 -0.024 0.000 0.801 304 E CB -0.340 29.391 29.700 0.053 0.000 0.746 304 E HN 0.356 nan 8.360 nan 0.000 0.450 305 N N -0.143 118.358 118.700 -0.332 0.000 2.166 305 N HA -0.180 4.560 4.740 0.000 0.000 0.186 305 N C 1.818 177.095 175.510 -0.389 0.000 1.019 305 N CA 1.258 54.001 53.050 -0.511 0.000 0.856 305 N CB -0.265 37.482 38.487 -1.233 0.000 0.993 305 N HN 0.277 nan 8.380 nan 0.000 0.426 306 H N 0.796 119.591 119.070 -0.459 0.000 2.353 306 H HA -0.047 4.509 4.556 0.000 0.000 0.300 306 H C 1.820 177.059 175.328 -0.149 0.000 1.090 306 H CA 1.712 57.632 56.048 -0.213 0.000 1.327 306 H CB -0.085 29.539 29.762 -0.229 0.000 1.383 306 H HN 0.298 nan 8.280 nan 0.000 0.508 307 H N -0.024 118.956 119.070 -0.150 0.000 2.352 307 H HA -0.114 4.442 4.556 0.000 0.000 0.299 307 H C 2.606 177.842 175.328 -0.153 0.000 1.097 307 H CA 1.448 57.375 56.048 -0.201 0.000 1.311 307 H CB -0.497 29.189 29.762 -0.127 0.000 1.377 307 H HN 0.361 nan 8.280 nan 0.000 0.504 308 L N 0.168 121.429 121.223 0.064 0.000 2.017 308 L HA -0.162 4.178 4.340 0.000 0.000 0.208 308 L C 2.923 179.932 176.870 0.231 0.000 1.073 308 L CA 1.063 56.004 54.840 0.169 0.000 0.745 308 L CB -0.562 41.618 42.059 0.200 0.000 0.894 308 L HN 0.228 nan 8.230 nan 0.000 0.432 309 A N -0.342 122.544 122.820 0.111 0.000 1.865 309 A HA -0.183 4.137 4.320 0.000 0.000 0.217 309 A C 2.314 179.932 177.584 0.056 0.000 1.191 309 A CA 2.122 54.235 52.037 0.127 0.000 0.623 309 A CB -0.955 18.117 19.000 0.120 0.000 0.826 309 A HN 0.204 nan 8.150 nan 0.000 0.444 310 V N -0.061 119.774 119.914 -0.132 0.000 2.261 310 V HA -0.174 3.946 4.120 0.000 0.000 0.246 310 V C 2.874 178.908 176.094 -0.100 0.000 1.047 310 V CA 1.985 64.181 62.300 -0.172 0.000 1.015 310 V CB -1.633 30.002 31.823 -0.314 0.000 0.642 310 V HN 0.628 nan 8.190 nan 0.000 0.446 311 G N -0.668 108.067 108.800 -0.109 0.000 2.469 311 G HA2 -0.282 3.678 3.960 0.000 0.000 0.219 311 G HA3 -0.282 3.678 3.960 0.000 0.000 0.219 311 G C 1.456 176.367 174.900 0.017 0.000 1.150 311 G CA 1.176 46.207 45.100 -0.116 0.000 0.763 311 G HN 0.463 nan 8.290 nan 0.000 0.561 312 F N 0.665 120.750 119.950 0.225 0.000 2.270 312 F HA 0.192 4.719 4.527 0.000 0.000 0.295 312 F C 2.469 178.362 175.800 0.155 0.000 1.087 312 F CA 1.183 59.326 58.000 0.240 0.000 1.365 312 F CB -0.186 38.922 39.000 0.181 0.000 1.056 312 F HN 0.027 nan 8.300 nan 0.000 0.506 313 K N 1.099 121.651 120.400 0.253 0.000 2.103 313 K HA -0.124 4.196 4.320 0.000 0.000 0.207 313 K C 1.769 178.433 176.600 0.108 0.000 1.048 313 K CA 1.417 57.791 56.287 0.145 0.000 0.930 313 K CB -0.695 31.849 32.500 0.073 0.000 0.716 313 K HN 0.270 nan 8.250 nan 0.000 0.444 314 L N 0.482 121.756 121.223 0.085 0.000 2.450 314 L HA -0.098 4.242 4.340 0.000 0.000 0.224 314 L C 1.873 178.885 176.870 0.236 0.000 1.149 314 L CA 0.496 55.376 54.840 0.066 0.000 0.816 314 L CB -0.337 41.665 42.059 -0.095 0.000 0.932 314 L HN 0.183 nan 8.230 nan 0.000 0.449 315 L N -0.725 120.656 121.223 0.262 0.000 2.275 315 L HA -0.176 4.164 4.340 0.000 0.000 0.215 315 L C 2.122 179.055 176.870 0.104 0.000 1.119 315 L CA 0.931 55.852 54.840 0.135 0.000 0.790 315 L CB -0.311 41.789 42.059 0.068 0.000 0.919 315 L HN 0.380 nan 8.230 nan 0.000 0.443 316 Q N -0.379 119.486 119.800 0.109 0.000 2.403 316 Q HA 0.067 4.407 4.340 0.000 0.000 0.203 316 Q C 0.143 176.182 176.000 0.065 0.000 0.932 316 Q CA 0.064 55.915 55.803 0.080 0.000 0.945 316 Q CB 0.304 29.087 28.738 0.075 0.000 1.045 316 Q HN 0.531 nan 8.270 nan 0.000 0.511 317 E N 1.324 121.565 120.200 0.067 0.000 2.342 317 E HA 0.065 4.415 4.350 0.000 0.000 0.257 317 E C -0.341 176.286 176.600 0.046 0.000 1.150 317 E CA -0.486 55.940 56.400 0.043 0.000 0.926 317 E CB 0.599 30.316 29.700 0.029 0.000 1.074 317 E HN -0.044 nan 8.360 nan 0.000 0.449 318 E N 0.673 120.878 120.200 0.008 0.000 2.694 318 E HA -0.163 4.187 4.350 0.000 0.000 0.250 318 E C -0.691 175.935 176.600 0.043 0.000 0.963 318 E CA 1.024 57.405 56.400 -0.031 0.000 0.949 318 E CB -0.451 29.156 29.700 -0.156 0.000 0.911 318 E HN 0.566 nan 8.360 nan 0.000 0.500 319 H N 1.653 120.735 119.070 0.020 0.000 2.820 319 H HA -0.236 4.320 4.556 0.000 0.000 0.295 319 H C 0.111 175.451 175.328 0.019 0.000 1.187 319 H CA 0.278 56.336 56.048 0.018 0.000 1.144 319 H CB -1.670 28.102 29.762 0.015 0.000 1.354 319 H HN 0.472 nan 8.280 nan 0.000 0.395 320 C N -0.191 119.191 119.300 0.137 0.000 3.183 320 C HA 0.039 4.499 4.460 0.000 0.000 0.285 320 C C 1.191 176.177 174.990 -0.007 0.000 1.313 320 C CA -0.295 58.793 59.018 0.116 0.000 1.711 320 C CB -0.043 27.811 27.740 0.190 0.000 2.135 320 C HN 0.475 nan 8.230 nan 0.000 0.651 321 D N 2.177 122.560 120.400 -0.027 0.000 2.498 321 D HA 0.102 4.742 4.640 0.000 0.000 0.229 321 D C 1.388 177.570 176.300 -0.197 0.000 1.188 321 D CA -0.114 53.820 54.000 -0.109 0.000 1.028 321 D CB -0.180 40.612 40.800 -0.013 0.000 1.087 321 D HN 0.602 nan 8.370 nan 0.000 0.510 322 I N -1.510 118.785 120.570 -0.458 0.000 2.916 322 I HA -0.068 4.102 4.170 0.000 0.000 0.267 322 I C 0.423 176.306 176.117 -0.391 0.000 1.263 322 I CA 0.709 61.731 61.300 -0.463 0.000 1.471 322 I CB -0.313 37.276 38.000 -0.685 0.000 1.089 322 I HN 0.002 nan 8.210 nan 0.000 0.468 323 F N 0.547 120.417 119.950 -0.133 0.000 2.653 323 F HA 0.351 4.879 4.527 0.000 0.000 0.304 323 F C 1.986 177.763 175.800 -0.038 0.000 1.092 323 F CA -0.360 57.576 58.000 -0.108 0.000 1.279 323 F CB -0.327 38.571 39.000 -0.171 0.000 1.044 323 F HN 0.023 nan 8.300 nan 0.000 0.564 324 M N 0.531 120.196 119.600 0.108 0.000 2.144 324 M HA -0.247 4.233 4.480 0.000 0.000 0.260 324 M C 0.990 177.348 176.300 0.097 0.000 1.067 324 M CA 1.859 57.211 55.300 0.086 0.000 1.095 324 M CB -0.086 32.544 32.600 0.050 0.000 1.365 324 M HN 0.017 nan 8.290 nan 0.000 0.406 325 N N 0.593 119.366 118.700 0.123 0.000 2.322 325 N HA 0.211 4.951 4.740 0.000 0.000 0.194 325 N C -0.162 175.442 175.510 0.156 0.000 1.126 325 N CA 0.201 53.326 53.050 0.125 0.000 0.845 325 N CB 0.116 38.676 38.487 0.121 0.000 0.976 325 N HN 0.378 nan 8.380 nan 0.000 0.475 326 L N 0.927 122.251 121.223 0.168 0.000 2.439 326 L HA 0.206 4.546 4.340 0.000 0.000 0.261 326 L C 1.355 178.280 176.870 0.091 0.000 1.153 326 L CA -0.395 54.542 54.840 0.161 0.000 0.808 326 L CB 0.462 42.571 42.059 0.083 0.000 1.126 326 L HN 0.066 nan 8.230 nan 0.000 0.460 327 T N -1.773 112.827 114.554 0.075 0.000 2.766 327 T HA 0.059 4.409 4.350 0.000 0.000 0.295 327 T C 0.916 175.625 174.700 0.014 0.000 1.024 327 T CA -0.517 61.608 62.100 0.042 0.000 1.018 327 T CB 1.178 70.068 68.868 0.036 0.000 1.002 327 T HN 0.648 nan 8.240 nan 0.000 0.532 328 K N 0.733 121.136 120.400 0.005 0.000 2.063 328 K HA -0.152 4.168 4.320 0.000 0.000 0.208 328 K C 2.219 178.802 176.600 -0.028 0.000 1.048 328 K CA 1.796 58.076 56.287 -0.012 0.000 0.928 328 K CB -0.401 32.093 32.500 -0.010 0.000 0.713 328 K HN 0.621 nan 8.250 nan 0.000 0.442 329 K N 0.793 121.180 120.400 -0.021 0.000 2.057 329 K HA -0.140 4.180 4.320 0.000 0.000 0.207 329 K C 2.028 178.604 176.600 -0.041 0.000 1.049 329 K CA 1.878 58.147 56.287 -0.030 0.000 0.931 329 K CB -0.151 32.338 32.500 -0.018 0.000 0.714 329 K HN 0.377 nan 8.250 nan 0.000 0.440 330 Q N -0.324 119.461 119.800 -0.026 0.000 2.119 330 Q HA -0.041 4.299 4.340 0.000 0.000 0.201 330 Q C 2.188 178.118 176.000 -0.118 0.000 0.972 330 Q CA 1.266 57.045 55.803 -0.040 0.000 0.847 330 Q CB -0.034 28.715 28.738 0.018 0.000 0.903 330 Q HN 0.275 nan 8.270 nan 0.000 0.433 331 R N 0.183 120.611 120.500 -0.120 0.000 2.092 331 R HA -0.148 4.193 4.340 0.000 0.000 0.231 331 R C 2.241 178.433 176.300 -0.180 0.000 1.119 331 R CA 1.188 57.173 56.100 -0.191 0.000 0.970 331 R CB -0.064 30.161 30.300 -0.124 0.000 0.864 331 R HN 0.155 nan 8.270 nan 0.000 0.440 332 Q N 0.390 120.116 119.800 -0.124 0.000 2.079 332 Q HA -0.081 4.259 4.340 0.000 0.000 0.200 332 Q C 1.734 177.666 176.000 -0.113 0.000 0.974 332 Q CA 2.041 57.775 55.803 -0.116 0.000 0.840 332 Q CB -0.244 28.442 28.738 -0.087 0.000 0.898 332 Q HN 0.120 nan 8.270 nan 0.000 0.430 333 T N 1.112 115.605 114.554 -0.102 0.000 2.777 333 T HA -0.106 4.244 4.350 0.000 0.000 0.266 333 T C 1.715 176.376 174.700 -0.066 0.000 1.040 333 T CA 1.228 63.278 62.100 -0.085 0.000 1.141 333 T CB -0.383 68.444 68.868 -0.069 0.000 0.868 333 T HN 0.366 nan 8.240 nan 0.000 0.444 334 L N 0.836 121.985 121.223 -0.123 0.000 2.046 334 L HA -0.063 4.277 4.340 0.000 0.000 0.208 334 L C 2.738 179.564 176.870 -0.073 0.000 1.077 334 L CA 1.532 56.283 54.840 -0.147 0.000 0.747 334 L CB -0.253 41.586 42.059 -0.368 0.000 0.896 334 L HN 0.096 nan 8.230 nan 0.000 0.432 335 R N 0.135 120.560 120.500 -0.126 0.000 2.091 335 R HA -0.257 4.083 4.340 0.000 0.000 0.238 335 R C 2.445 178.731 176.300 -0.024 0.000 1.136 335 R CA 2.102 58.133 56.100 -0.116 0.000 0.959 335 R CB -0.241 29.876 30.300 -0.305 0.000 0.856 335 R HN 0.373 nan 8.270 nan 0.000 0.437 336 K N 0.124 120.508 120.400 -0.026 0.000 2.057 336 K HA -0.124 4.196 4.320 0.000 0.000 0.206 336 K C 2.136 178.795 176.600 0.098 0.000 1.050 336 K CA 1.671 57.973 56.287 0.024 0.000 0.935 336 K CB -0.021 32.483 32.500 0.007 0.000 0.715 336 K HN 0.200 nan 8.250 nan 0.000 0.439 337 M N 0.262 119.933 119.600 0.119 0.000 2.175 337 M HA -0.140 4.340 4.480 0.000 0.000 0.264 337 M C 2.107 178.487 176.300 0.134 0.000 1.063 337 M CA 1.082 56.470 55.300 0.146 0.000 1.119 337 M CB -0.013 32.673 32.600 0.143 0.000 1.377 337 M HN -0.015 nan 8.290 nan 0.000 0.415 338 V N 0.694 120.715 119.914 0.178 0.000 2.358 338 V HA -0.237 3.883 4.120 0.000 0.000 0.246 338 V C 2.209 178.442 176.094 0.231 0.000 1.047 338 V CA 1.606 64.058 62.300 0.254 0.000 1.035 338 V CB -0.494 31.609 31.823 0.467 0.000 0.658 338 V HN 0.411 nan 8.190 nan 0.000 0.452 339 I N -0.049 120.649 120.570 0.215 0.000 2.208 339 I HA -0.274 3.896 4.170 0.000 0.000 0.245 339 I C 2.440 178.623 176.117 0.110 0.000 1.097 339 I CA 1.845 63.242 61.300 0.161 0.000 1.363 339 I CB -0.434 37.622 38.000 0.093 0.000 1.051 339 I HN 0.361 nan 8.210 nan 0.000 0.413 340 D N 0.497 120.955 120.400 0.097 0.000 2.117 340 D HA -0.172 4.469 4.640 0.000 0.000 0.197 340 D C 2.335 178.669 176.300 0.057 0.000 0.987 340 D CA 1.458 55.500 54.000 0.070 0.000 0.829 340 D CB 0.052 40.897 40.800 0.075 0.000 0.961 340 D HN 0.293 nan 8.370 nan 0.000 0.460 341 M N -0.184 119.457 119.600 0.068 0.000 2.200 341 M HA -0.112 4.368 4.480 0.000 0.000 0.265 341 M C 2.316 178.654 176.300 0.062 0.000 1.066 341 M CA 0.638 55.967 55.300 0.048 0.000 1.127 341 M CB 0.137 32.762 32.600 0.042 0.000 1.379 341 M HN -0.109 nan 8.290 nan 0.000 0.420 342 V N 0.542 120.512 119.914 0.094 0.000 2.548 342 V HA -0.199 3.921 4.120 0.000 0.000 0.249 342 V C 2.134 178.296 176.094 0.114 0.000 1.055 342 V CA 1.294 63.666 62.300 0.120 0.000 1.065 342 V CB -0.568 31.338 31.823 0.139 0.000 0.681 342 V HN 0.465 nan 8.190 nan 0.000 0.462 343 L N 0.165 121.436 121.223 0.080 0.000 2.291 343 L HA 0.014 4.354 4.340 0.000 0.000 0.214 343 L C 2.482 179.376 176.870 0.040 0.000 1.120 343 L CA 0.992 55.865 54.840 0.054 0.000 0.799 343 L CB -0.533 41.545 42.059 0.032 0.000 0.925 343 L HN 0.348 nan 8.230 nan 0.000 0.446 344 A N -0.296 122.541 122.820 0.029 0.000 2.206 344 A HA -0.101 4.219 4.320 0.000 0.000 0.211 344 A C 2.144 179.723 177.584 -0.008 0.000 1.158 344 A CA 1.416 53.439 52.037 -0.024 0.000 0.761 344 A CB -0.654 18.321 19.000 -0.041 0.000 0.801 344 A HN 0.466 nan 8.150 nan 0.000 0.473 345 T N -2.544 112.071 114.554 0.101 0.000 3.129 345 T HA 0.045 4.396 4.350 0.000 0.000 0.251 345 T C 0.343 175.172 174.700 0.215 0.000 1.117 345 T CA 0.287 62.516 62.100 0.214 0.000 1.034 345 T CB -0.315 68.709 68.868 0.260 0.000 0.968 345 T HN 0.273 nan 8.240 nan 0.000 0.526 346 D N 1.406 121.885 120.400 0.132 0.000 2.338 346 D HA 0.113 4.753 4.640 0.000 0.000 0.255 346 D C 1.275 177.652 176.300 0.129 0.000 1.237 346 D CA -0.479 53.593 54.000 0.121 0.000 0.883 346 D CB 0.760 41.601 40.800 0.069 0.000 1.087 346 D HN -0.072 nan 8.370 nan 0.000 0.485 347 M N 2.552 122.259 119.600 0.178 0.000 2.195 347 M HA -0.194 4.286 4.480 0.000 0.000 0.260 347 M C 1.981 178.382 176.300 0.168 0.000 1.066 347 M CA 1.092 56.517 55.300 0.208 0.000 1.089 347 M CB -1.307 31.407 32.600 0.190 0.000 1.377 347 M HN 0.537 nan 8.290 nan 0.000 0.411 348 S N -0.565 115.202 115.700 0.113 0.000 2.537 348 S HA -0.072 4.398 4.470 0.000 0.000 0.240 348 S C 1.415 176.058 174.600 0.073 0.000 0.981 348 S CA 0.679 58.932 58.200 0.088 0.000 0.948 348 S CB -0.185 63.051 63.200 0.060 0.000 0.759 348 S HN 0.360 nan 8.310 nan 0.000 0.531 349 K N 0.261 120.697 120.400 0.060 0.000 2.358 349 K HA 0.184 4.504 4.320 0.000 0.000 0.200 349 K C 1.316 177.899 176.600 -0.027 0.000 1.030 349 K CA 0.393 56.683 56.287 0.004 0.000 1.097 349 K CB -0.418 32.063 32.500 -0.032 0.000 0.862 349 K HN 0.628 nan 8.250 nan 0.000 0.534 350 H N 1.549 120.592 119.070 -0.044 0.000 2.289 350 H HA -0.119 4.437 4.556 0.000 0.000 0.296 350 H C 1.995 177.325 175.328 0.005 0.000 1.091 350 H CA 2.224 58.251 56.048 -0.034 0.000 1.274 350 H CB 0.137 29.982 29.762 0.139 0.000 1.364 350 H HN -0.101 nan 8.280 nan 0.000 0.490 351 M N -0.175 119.404 119.600 -0.035 0.000 2.082 351 M HA -0.201 4.279 4.480 0.000 0.000 0.258 351 M C 2.764 178.994 176.300 -0.116 0.000 1.069 351 M CA 2.036 57.296 55.300 -0.066 0.000 1.102 351 M CB -0.888 31.749 32.600 0.062 0.000 1.336 351 M HN 0.381 nan 8.290 nan 0.000 0.404 352 S N -0.624 115.029 115.700 -0.078 0.000 2.368 352 S HA -0.115 4.356 4.470 0.000 0.000 0.224 352 S C 1.866 176.404 174.600 -0.104 0.000 1.029 352 S CA 1.143 59.301 58.200 -0.069 0.000 0.988 352 S CB -0.421 62.754 63.200 -0.042 0.000 0.838 352 S HN 0.389 nan 8.310 nan 0.000 0.462 353 L N 1.188 122.318 121.223 -0.155 0.000 2.046 353 L HA 0.048 4.389 4.340 0.000 0.000 0.208 353 L C 2.207 178.979 176.870 -0.164 0.000 1.077 353 L CA 1.555 56.292 54.840 -0.172 0.000 0.747 353 L CB -0.782 41.117 42.059 -0.267 0.000 0.896 353 L HN 0.444 nan 8.230 nan 0.000 0.432 354 L N -0.740 120.339 121.223 -0.241 0.000 2.072 354 L HA -0.016 4.325 4.340 0.000 0.000 0.205 354 L C 2.472 179.279 176.870 -0.105 0.000 1.079 354 L CA 1.917 56.643 54.840 -0.189 0.000 0.752 354 L CB -0.972 40.913 42.059 -0.289 0.000 0.906 354 L HN 0.226 nan 8.230 nan 0.000 0.436 355 A N -0.730 122.034 122.820 -0.094 0.000 1.902 355 A HA -0.223 4.097 4.320 0.000 0.000 0.217 355 A C 1.966 179.521 177.584 -0.048 0.000 1.181 355 A CA 1.938 53.943 52.037 -0.054 0.000 0.623 355 A CB -0.824 18.152 19.000 -0.040 0.000 0.818 355 A HN 0.509 nan 8.150 nan 0.000 0.443 356 D N -0.563 119.804 120.400 -0.055 0.000 2.117 356 D HA -0.115 4.525 4.640 0.000 0.000 0.197 356 D C 1.815 178.089 176.300 -0.043 0.000 0.987 356 D CA 1.154 55.127 54.000 -0.045 0.000 0.829 356 D CB -0.407 40.366 40.800 -0.046 0.000 0.961 356 D HN 0.327 nan 8.370 nan 0.000 0.460 357 L N 1.131 122.326 121.223 -0.047 0.000 2.046 357 L HA -0.139 4.202 4.340 0.000 0.000 0.208 357 L C 1.830 178.673 176.870 -0.045 0.000 1.077 357 L CA 1.765 56.582 54.840 -0.038 0.000 0.747 357 L CB -0.268 41.778 42.059 -0.021 0.000 0.896 357 L HN -0.117 nan 8.230 nan 0.000 0.432 358 K N -1.316 119.059 120.400 -0.043 0.000 2.057 358 K HA -0.146 4.174 4.320 0.000 0.000 0.207 358 K C 1.892 178.468 176.600 -0.039 0.000 1.049 358 K CA 1.890 58.153 56.287 -0.039 0.000 0.931 358 K CB -0.386 32.096 32.500 -0.031 0.000 0.714 358 K HN 0.402 nan 8.250 nan 0.000 0.440 359 T N 1.769 116.302 114.554 -0.036 0.000 2.684 359 T HA -0.205 4.145 4.350 0.000 0.000 0.267 359 T C 1.742 176.419 174.700 -0.039 0.000 1.036 359 T CA 1.563 63.644 62.100 -0.033 0.000 1.148 359 T CB -0.145 68.706 68.868 -0.029 0.000 0.863 359 T HN 0.281 nan 8.240 nan 0.000 0.436 360 M N 1.025 120.598 119.600 -0.045 0.000 2.080 360 M HA -0.124 4.356 4.480 0.000 0.000 0.260 360 M C 2.162 178.423 176.300 -0.065 0.000 1.068 360 M CA 1.602 56.870 55.300 -0.053 0.000 1.109 360 M CB -0.354 32.212 32.600 -0.057 0.000 1.342 360 M HN 0.082 nan 8.290 nan 0.000 0.405 361 V N 0.905 120.775 119.914 -0.073 0.000 2.392 361 V HA -0.285 3.835 4.120 0.000 0.000 0.249 361 V C 2.008 178.062 176.094 -0.067 0.000 1.059 361 V CA 2.213 64.462 62.300 -0.085 0.000 1.051 361 V CB -0.997 30.773 31.823 -0.089 0.000 0.658 361 V HN 0.557 nan 8.190 nan 0.000 0.455 362 E N 0.346 120.516 120.200 -0.052 0.000 2.160 362 E HA -0.180 4.170 4.350 0.000 0.000 0.195 362 E C 1.865 178.440 176.600 -0.041 0.000 0.991 362 E CA 1.772 58.148 56.400 -0.041 0.000 0.810 362 E CB -0.139 29.541 29.700 -0.032 0.000 0.742 362 E HN 0.796 nan 8.360 nan 0.000 0.466 363 T N -0.873 113.654 114.554 -0.044 0.000 3.215 363 T HA 0.125 4.475 4.350 0.000 0.000 0.271 363 T C 0.157 174.827 174.700 -0.050 0.000 1.012 363 T CA -0.688 61.387 62.100 -0.042 0.000 0.899 363 T CB -0.199 68.648 68.868 -0.035 0.000 1.089 363 T HN 0.020 nan 8.240 nan 0.000 0.552 364 K N 1.672 122.035 120.400 -0.062 0.000 2.448 364 K HA 0.254 4.575 4.320 0.000 0.000 0.278 364 K C -0.577 175.984 176.600 -0.066 0.000 1.009 364 K CA -0.274 55.969 56.287 -0.074 0.000 0.995 364 K CB 0.596 33.040 32.500 -0.095 0.000 0.917 364 K HN 0.157 nan 8.250 nan 0.000 0.481 365 K N 2.021 122.381 120.400 -0.067 0.000 2.123 365 K HA 0.469 4.789 4.320 0.000 0.000 0.259 365 K C -0.957 175.601 176.600 -0.069 0.000 0.960 365 K CA -0.996 55.255 56.287 -0.060 0.000 0.872 365 K CB 2.182 34.650 32.500 -0.053 0.000 1.079 365 K HN 0.395 nan 8.250 nan 0.000 0.440 366 V N 0.799 120.675 119.914 -0.062 0.000 3.167 366 V HA 0.427 4.547 4.120 0.000 0.000 0.310 366 V C -0.640 175.421 176.094 -0.055 0.000 1.207 366 V CA -0.528 61.732 62.300 -0.066 0.000 1.059 366 V CB 2.561 34.344 31.823 -0.066 0.000 1.079 366 V HN 1.039 nan 8.190 nan 0.000 0.446 367 T N -0.567 113.955 114.554 -0.055 0.000 2.897 367 T HA 0.314 4.665 4.350 0.000 0.000 0.278 367 T C 1.378 176.055 174.700 -0.039 0.000 0.981 367 T CA 0.275 62.347 62.100 -0.045 0.000 0.973 367 T CB 1.224 70.065 68.868 -0.045 0.000 1.092 367 T HN 1.076 nan 8.240 nan 0.000 0.543 368 S N 0.887 116.568 115.700 -0.033 0.000 2.387 368 S HA -0.189 4.281 4.470 0.000 0.000 0.230 368 S C 2.037 176.620 174.600 -0.028 0.000 1.035 368 S CA 1.389 59.572 58.200 -0.028 0.000 1.014 368 S CB -1.323 61.862 63.200 -0.024 0.000 0.836 368 S HN 0.947 nan 8.310 nan 0.000 0.466 369 S N 0.553 116.235 115.700 -0.030 0.000 2.561 369 S HA 0.441 4.911 4.470 0.000 0.000 0.225 369 S C 1.576 176.155 174.600 -0.034 0.000 0.977 369 S CA 0.344 58.526 58.200 -0.029 0.000 0.926 369 S CB -0.450 62.733 63.200 -0.027 0.000 0.769 369 S HN 1.482 nan 8.310 nan 0.000 0.533 370 G N 0.333 109.108 108.800 -0.041 0.000 2.134 370 G HA2 -0.203 3.757 3.960 0.000 0.000 0.209 370 G HA3 -0.203 3.757 3.960 0.000 0.000 0.209 370 G C -0.086 174.777 174.900 -0.061 0.000 0.993 370 G CA -0.132 44.938 45.100 -0.049 0.000 0.669 370 G HN 0.567 nan 8.290 nan 0.000 0.519 371 V N 1.781 121.659 119.914 -0.061 0.000 2.509 371 V HA 0.530 4.650 4.120 0.000 0.000 0.284 371 V C 1.373 177.413 176.094 -0.090 0.000 1.047 371 V CA -0.723 61.533 62.300 -0.073 0.000 0.952 371 V CB 1.551 33.335 31.823 -0.064 0.000 0.988 371 V HN 0.350 nan 8.190 nan 0.000 0.469 372 L N 4.922 126.077 121.223 -0.114 0.000 2.483 372 L HA 0.212 4.552 4.340 0.000 0.000 0.275 372 L C -0.227 176.565 176.870 -0.130 0.000 1.220 372 L CA 0.217 54.979 54.840 -0.130 0.000 0.833 372 L CB 0.245 42.205 42.059 -0.164 0.000 1.102 372 L HN 0.453 nan 8.230 nan 0.000 0.490 373 L N 4.926 126.079 121.223 -0.117 0.000 2.353 373 L HA 0.372 4.712 4.340 0.000 0.000 0.270 373 L C -0.598 176.206 176.870 -0.111 0.000 1.003 373 L CA -0.132 54.644 54.840 -0.107 0.000 0.862 373 L CB 0.895 42.907 42.059 -0.078 0.000 1.221 373 L HN 0.480 nan 8.230 nan 0.000 0.430 374 L N 2.824 123.964 121.223 -0.139 0.000 2.709 374 L HA 0.288 4.628 4.340 0.000 0.000 0.236 374 L C 0.167 176.982 176.870 -0.092 0.000 1.266 374 L CA -0.281 54.483 54.840 -0.126 0.000 0.987 374 L CB 0.755 42.705 42.059 -0.182 0.000 1.306 374 L HN 0.478 nan 8.230 nan 0.000 0.467 375 D N 0.370 120.734 120.400 -0.059 0.000 2.378 375 D HA -0.013 4.627 4.640 0.000 0.000 0.227 375 D C 0.227 176.529 176.300 0.003 0.000 1.012 375 D CA 0.853 54.835 54.000 -0.030 0.000 0.905 375 D CB 0.266 41.050 40.800 -0.026 0.000 0.895 375 D HN 0.337 nan 8.370 nan 0.000 0.532 376 N N -0.246 118.458 118.700 0.007 0.000 2.321 376 N HA 0.034 4.774 4.740 0.000 0.000 0.299 376 N C 0.160 175.718 175.510 0.081 0.000 1.048 376 N CA -0.524 52.556 53.050 0.050 0.000 0.836 376 N CB 1.313 39.820 38.487 0.033 0.000 1.269 376 N HN -0.026 nan 8.380 nan 0.000 0.486 377 Y N 2.287 122.598 120.300 0.018 0.000 2.151 377 Y HA -0.322 4.228 4.550 0.000 0.000 0.284 377 Y C 2.483 178.408 175.900 0.042 0.000 1.166 377 Y CA 2.424 60.547 58.100 0.038 0.000 1.163 377 Y CB -0.157 38.323 38.460 0.033 0.000 0.974 377 Y HN 0.634 nan 8.280 nan 0.000 0.511 378 T N -0.447 114.120 114.554 0.020 0.000 2.699 378 T HA -0.231 4.119 4.350 0.000 0.000 0.268 378 T C 1.538 176.159 174.700 -0.133 0.000 1.036 378 T CA 2.239 64.298 62.100 -0.069 0.000 1.147 378 T CB -0.450 68.435 68.868 0.030 0.000 0.862 378 T HN 0.519 nan 8.240 nan 0.000 0.446 379 D N -0.114 120.236 120.400 -0.083 0.000 2.194 379 D HA 0.041 4.681 4.640 0.000 0.000 0.204 379 D C 2.439 178.702 176.300 -0.063 0.000 0.964 379 D CA 0.641 54.600 54.000 -0.068 0.000 0.846 379 D CB -0.269 40.499 40.800 -0.054 0.000 0.962 379 D HN 0.377 nan 8.370 nan 0.000 0.490 380 R N 0.159 120.612 120.500 -0.077 0.000 2.073 380 R HA -0.083 4.257 4.340 0.000 0.000 0.234 380 R C 2.215 178.538 176.300 0.037 0.000 1.134 380 R CA 0.690 56.817 56.100 0.046 0.000 0.952 380 R CB -0.293 30.049 30.300 0.069 0.000 0.850 380 R HN 0.070 nan 8.270 nan 0.000 0.433 381 I N 0.846 121.251 120.570 -0.275 0.000 2.493 381 I HA -0.210 3.960 4.170 0.000 0.000 0.254 381 I C 2.100 178.146 176.117 -0.118 0.000 1.160 381 I CA 1.457 62.590 61.300 -0.278 0.000 1.445 381 I CB -0.177 37.467 38.000 -0.593 0.000 1.086 381 I HN 0.224 nan 8.210 nan 0.000 0.433 382 Q N -0.421 119.322 119.800 -0.095 0.000 2.123 382 Q HA -0.133 4.207 4.340 0.000 0.000 0.199 382 Q C 2.206 178.223 176.000 0.028 0.000 0.966 382 Q CA 1.759 57.540 55.803 -0.037 0.000 0.845 382 Q CB 0.088 28.801 28.738 -0.041 0.000 0.907 382 Q HN 0.434 nan 8.270 nan 0.000 0.439 383 V N 1.001 120.961 119.914 0.078 0.000 2.358 383 V HA -0.266 3.854 4.120 0.000 0.000 0.246 383 V C 2.243 178.469 176.094 0.219 0.000 1.047 383 V CA 1.388 63.801 62.300 0.189 0.000 1.035 383 V CB -0.419 31.554 31.823 0.250 0.000 0.658 383 V HN 0.391 nan 8.190 nan 0.000 0.452 384 L N -0.808 120.481 121.223 0.110 0.000 2.093 384 L HA -0.140 4.200 4.340 0.000 0.000 0.208 384 L C 2.789 179.653 176.870 -0.011 0.000 1.085 384 L CA 1.453 56.279 54.840 -0.024 0.000 0.755 384 L CB -0.560 41.416 42.059 -0.137 0.000 0.904 384 L HN 0.243 nan 8.230 nan 0.000 0.435 385 R N 0.066 120.567 120.500 0.002 0.000 2.080 385 R HA -0.141 4.199 4.340 0.000 0.000 0.236 385 R C 2.080 178.391 176.300 0.018 0.000 1.137 385 R CA 1.574 57.673 56.100 -0.002 0.000 0.943 385 R CB -0.416 29.874 30.300 -0.018 0.000 0.846 385 R HN 0.448 nan 8.270 nan 0.000 0.431 386 N N 0.626 119.356 118.700 0.049 0.000 2.289 386 N HA -0.179 4.561 4.740 0.000 0.000 0.184 386 N C 1.773 177.253 175.510 -0.049 0.000 1.016 386 N CA 1.005 54.099 53.050 0.074 0.000 0.872 386 N CB -0.067 38.505 38.487 0.142 0.000 0.973 386 N HN 0.288 nan 8.380 nan 0.000 0.433 387 M N 0.712 120.279 119.600 -0.055 0.000 2.099 387 M HA -0.114 4.366 4.480 0.000 0.000 0.262 387 M C 1.760 177.901 176.300 -0.265 0.000 1.067 387 M CA 1.376 56.491 55.300 -0.308 0.000 1.124 387 M CB 0.070 32.607 32.600 -0.105 0.000 1.353 387 M HN -0.155 nan 8.290 nan 0.000 0.410 388 V N -0.220 119.614 119.914 -0.134 0.000 2.626 388 V HA -0.248 3.872 4.120 0.000 0.000 0.252 388 V C 2.276 178.304 176.094 -0.109 0.000 1.067 388 V CA 2.046 64.267 62.300 -0.131 0.000 1.081 388 V CB -1.228 30.535 31.823 -0.099 0.000 0.686 388 V HN 0.595 nan 8.190 nan 0.000 0.468 389 H N -0.400 118.575 119.070 -0.159 0.000 2.357 389 H HA -0.148 4.408 4.556 0.000 0.000 0.301 389 H C 2.239 177.474 175.328 -0.156 0.000 1.082 389 H CA 2.159 58.142 56.048 -0.108 0.000 1.342 389 H CB -0.518 29.207 29.762 -0.062 0.000 1.389 389 H HN 0.398 nan 8.280 nan 0.000 0.511 390 C N 0.372 119.435 119.300 -0.395 0.000 2.425 390 C HA 0.025 4.485 4.460 0.000 0.000 0.277 390 C C 3.076 177.978 174.990 -0.147 0.000 1.280 390 C CA 0.967 59.616 59.018 -0.615 0.000 1.744 390 C CB -1.282 25.676 27.740 -1.304 0.000 1.989 390 C HN 0.767 nan 8.230 nan 0.000 0.491 391 A N 0.173 122.914 122.820 -0.132 0.000 1.969 391 A HA -0.201 4.119 4.320 0.000 0.000 0.218 391 A C 1.881 179.411 177.584 -0.091 0.000 1.169 391 A CA 2.094 54.112 52.037 -0.031 0.000 0.635 391 A CB -0.567 18.369 19.000 -0.106 0.000 0.810 391 A HN 0.536 nan 8.150 nan 0.000 0.445 392 D N -0.413 119.910 120.400 -0.127 0.000 2.219 392 D HA -0.025 4.615 4.640 0.000 0.000 0.205 392 D C 0.955 177.292 176.300 0.062 0.000 0.970 392 D CA 0.816 54.794 54.000 -0.035 0.000 0.851 392 D CB -0.062 40.730 40.800 -0.013 0.000 0.943 392 D HN 0.390 nan 8.370 nan 0.000 0.488 393 L N 0.392 121.616 121.223 0.002 0.000 3.094 393 L HA 0.209 4.549 4.340 0.000 0.000 0.254 393 L C 1.246 178.253 176.870 0.229 0.000 1.298 393 L CA -0.121 54.773 54.840 0.090 0.000 1.050 393 L CB 0.472 42.490 42.059 -0.068 0.000 1.420 393 L HN -0.050 nan 8.230 nan 0.000 0.548 394 S N -3.358 112.435 115.700 0.156 0.000 2.535 394 S HA 0.020 4.490 4.470 0.000 0.000 0.214 394 S C 1.212 175.747 174.600 -0.107 0.000 0.980 394 S CA -0.170 58.114 58.200 0.139 0.000 0.907 394 S CB -0.236 63.041 63.200 0.127 0.000 0.790 394 S HN 0.508 nan 8.310 nan 0.000 0.510 395 N N 3.051 121.670 118.700 -0.134 0.000 2.036 395 N HA -0.075 4.665 4.740 0.000 0.000 0.195 395 N C -1.300 174.011 175.510 -0.331 0.000 1.037 395 N CA 1.589 54.549 53.050 -0.150 0.000 0.855 395 N CB -0.945 37.536 38.487 -0.011 0.000 1.033 395 N HN 0.412 nan 8.380 nan 0.000 0.423 396 P HA -0.076 nan 4.420 nan 0.000 0.230 396 P C 0.986 177.923 177.300 -0.606 0.000 1.158 396 P CA 1.202 63.551 63.100 -1.252 0.000 0.769 396 P CB -0.044 31.250 31.700 -0.676 0.000 0.807 397 T N -5.397 108.940 114.554 -0.361 0.000 3.086 397 T HA 0.157 4.507 4.350 0.000 0.000 0.250 397 T C 0.939 175.649 174.700 0.018 0.000 1.074 397 T CA -0.072 61.893 62.100 -0.225 0.000 0.988 397 T CB -0.163 68.440 68.868 -0.442 0.000 0.988 397 T HN -0.154 nan 8.240 nan 0.000 0.530 398 K N 2.628 123.007 120.400 -0.036 0.000 2.318 398 K HA 0.413 4.733 4.320 0.000 0.000 0.243 398 K C 0.837 177.488 176.600 0.085 0.000 1.047 398 K CA -0.225 56.071 56.287 0.015 0.000 0.937 398 K CB 0.463 32.965 32.500 0.004 0.000 1.225 398 K HN 0.463 nan 8.250 nan 0.000 0.506 399 S N -0.031 115.721 115.700 0.086 0.000 2.579 399 S HA -0.007 4.464 4.470 0.000 0.000 0.275 399 S C 1.317 175.965 174.600 0.080 0.000 1.345 399 S CA -0.503 57.737 58.200 0.065 0.000 1.031 399 S CB 0.406 63.626 63.200 0.034 0.000 0.892 399 S HN 0.495 nan 8.310 nan 0.000 0.529 400 L N 1.426 122.656 121.223 0.011 0.000 2.079 400 L HA -0.093 4.247 4.340 0.000 0.000 0.210 400 L C 2.572 179.353 176.870 -0.149 0.000 1.081 400 L CA 2.330 57.124 54.840 -0.075 0.000 0.752 400 L CB -1.124 40.741 42.059 -0.324 0.000 0.896 400 L HN 1.033 nan 8.230 nan 0.000 0.433 401 E N -0.656 119.454 120.200 -0.150 0.000 2.085 401 E HA -0.239 4.111 4.350 0.000 0.000 0.194 401 E C 2.131 178.624 176.600 -0.177 0.000 0.994 401 E CA 1.708 57.995 56.400 -0.188 0.000 0.801 401 E CB -0.164 29.441 29.700 -0.158 0.000 0.743 401 E HN 0.626 nan 8.360 nan 0.000 0.453 402 L N -0.145 121.048 121.223 -0.050 0.000 2.068 402 L HA -0.125 4.215 4.340 0.000 0.000 0.204 402 L C 2.667 179.653 176.870 0.193 0.000 1.076 402 L CA 0.829 55.675 54.840 0.010 0.000 0.753 402 L CB -0.742 41.451 42.059 0.224 0.000 0.910 402 L HN 0.230 nan 8.230 nan 0.000 0.439 403 Y N 1.907 122.306 120.300 0.165 0.000 2.114 403 Y HA -0.281 4.269 4.550 0.000 0.000 0.282 403 Y C 2.677 178.711 175.900 0.223 0.000 1.165 403 Y CA 1.532 59.799 58.100 0.278 0.000 1.148 403 Y CB -0.499 38.087 38.460 0.210 0.000 0.972 403 Y HN 0.062 nan 8.280 nan 0.000 0.504 404 R N -0.220 120.291 120.500 0.018 0.000 2.120 404 R HA -0.173 4.167 4.340 0.000 0.000 0.234 404 R C 2.251 178.503 176.300 -0.079 0.000 1.123 404 R CA 1.591 57.633 56.100 -0.096 0.000 0.975 404 R CB -0.284 29.866 30.300 -0.250 0.000 0.866 404 R HN 0.553 nan 8.270 nan 0.000 0.446 405 Q N -0.789 118.897 119.800 -0.190 0.000 2.123 405 Q HA -0.146 4.194 4.340 0.000 0.000 0.199 405 Q C 1.720 177.635 176.000 -0.142 0.000 0.966 405 Q CA 1.288 56.877 55.803 -0.358 0.000 0.845 405 Q CB -0.052 28.130 28.738 -0.927 0.000 0.907 405 Q HN 0.462 nan 8.270 nan 0.000 0.439 406 W N 0.643 122.049 121.300 0.177 0.000 2.381 406 W HA -0.129 4.531 4.660 0.000 0.000 0.301 406 W C 2.442 179.039 176.519 0.129 0.000 1.205 406 W CA 1.028 58.528 57.345 0.259 0.000 1.285 406 W CB -0.283 29.383 29.460 0.343 0.000 1.133 406 W HN 0.056 nan 8.180 nan 0.000 0.521 407 T N 0.268 114.993 114.554 0.286 0.000 2.684 407 T HA -0.223 4.127 4.350 0.000 0.000 0.267 407 T C 1.074 175.755 174.700 -0.032 0.000 1.036 407 T CA 1.875 64.007 62.100 0.052 0.000 1.148 407 T CB -0.564 68.305 68.868 0.001 0.000 0.863 407 T HN 0.058 nan 8.240 nan 0.000 0.436 408 D N 0.844 121.246 120.400 0.003 0.000 2.123 408 D HA -0.069 4.571 4.640 0.000 0.000 0.196 408 D C 2.384 178.654 176.300 -0.051 0.000 0.992 408 D CA 1.041 55.024 54.000 -0.029 0.000 0.833 408 D CB -0.238 40.540 40.800 -0.037 0.000 0.954 408 D HN 0.361 nan 8.370 nan 0.000 0.455 409 R N -0.185 120.328 120.500 0.021 0.000 2.075 409 R HA -0.054 4.286 4.340 0.000 0.000 0.232 409 R C 2.328 178.588 176.300 -0.067 0.000 1.126 409 R CA 0.499 56.638 56.100 0.063 0.000 0.963 409 R CB -0.311 30.142 30.300 0.255 0.000 0.858 409 R HN 0.136 nan 8.270 nan 0.000 0.435 410 I N 0.616 121.045 120.570 -0.235 0.000 2.315 410 I HA -0.216 3.954 4.170 0.000 0.000 0.248 410 I C 1.822 177.373 176.117 -0.943 0.000 1.117 410 I CA 1.463 62.286 61.300 -0.794 0.000 1.404 410 I CB 0.004 37.306 38.000 -1.163 0.000 1.071 410 I HN 0.095 nan 8.210 nan 0.000 0.419 411 M N -0.273 118.908 119.600 -0.698 0.000 2.132 411 M HA -0.189 4.292 4.480 0.000 0.000 0.263 411 M C 2.242 178.026 176.300 -0.859 0.000 1.065 411 M CA 1.479 56.275 55.300 -0.840 0.000 1.122 411 M CB -1.524 30.741 32.600 -0.557 0.000 1.365 411 M HN 0.359 nan 8.290 nan 0.000 0.411 412 E N 0.191 120.155 120.200 -0.394 0.000 2.118 412 E HA -0.233 4.117 4.350 0.000 0.000 0.195 412 E C 1.967 178.511 176.600 -0.093 0.000 0.992 412 E CA 1.325 57.644 56.400 -0.135 0.000 0.804 412 E CB 0.105 29.786 29.700 -0.032 0.000 0.741 412 E HN 0.579 nan 8.360 nan 0.000 0.458 413 E N -0.777 119.331 120.200 -0.154 0.000 2.076 413 E HA -0.134 4.216 4.350 0.000 0.000 0.190 413 E C 1.744 178.399 176.600 0.091 0.000 0.979 413 E CA 0.514 56.900 56.400 -0.023 0.000 0.807 413 E CB -0.018 29.667 29.700 -0.025 0.000 0.761 413 E HN 0.218 nan 8.360 nan 0.000 0.454 414 F N 0.375 120.178 119.950 -0.246 0.000 2.126 414 F HA -0.179 4.348 4.527 0.000 0.000 0.299 414 F C 2.050 177.817 175.800 -0.056 0.000 1.096 414 F CA 0.885 58.762 58.000 -0.206 0.000 1.255 414 F CB -0.969 37.828 39.000 -0.338 0.000 0.997 414 F HN 0.118 nan 8.300 nan 0.000 0.479 415 F N 0.254 120.299 119.950 0.159 0.000 2.234 415 F HA -0.162 4.365 4.527 0.000 0.000 0.299 415 F C 2.378 178.200 175.800 0.037 0.000 1.087 415 F CA 0.629 58.665 58.000 0.061 0.000 1.340 415 F CB -1.400 37.608 39.000 0.014 0.000 1.031 415 F HN 0.022 nan 8.300 nan 0.000 0.500 416 Q N 0.257 120.180 119.800 0.204 0.000 2.084 416 Q HA -0.238 4.102 4.340 0.000 0.000 0.202 416 Q C 2.294 178.338 176.000 0.073 0.000 0.978 416 Q CA 1.448 57.320 55.803 0.115 0.000 0.844 416 Q CB -0.822 27.962 28.738 0.077 0.000 0.898 416 Q HN 0.549 nan 8.270 nan 0.000 0.426 417 Q N -0.259 119.577 119.800 0.059 0.000 2.084 417 Q HA -0.136 4.204 4.340 0.000 0.000 0.202 417 Q C 1.960 178.004 176.000 0.074 0.000 0.978 417 Q CA 1.564 57.353 55.803 -0.024 0.000 0.844 417 Q CB -0.316 28.395 28.738 -0.045 0.000 0.898 417 Q HN 0.441 nan 8.270 nan 0.000 0.426 418 G N 0.825 109.702 108.800 0.127 0.000 2.446 418 G HA2 -0.296 3.664 3.960 0.000 0.000 0.217 418 G HA3 -0.296 3.664 3.960 0.000 0.000 0.217 418 G C 0.989 175.957 174.900 0.113 0.000 1.168 418 G CA 1.123 46.303 45.100 0.134 0.000 0.771 418 G HN 0.394 nan 8.290 nan 0.000 0.551 419 D N 0.704 121.163 120.400 0.098 0.000 2.123 419 D HA -0.074 4.566 4.640 0.000 0.000 0.196 419 D C 2.436 178.793 176.300 0.095 0.000 0.992 419 D CA 0.962 55.008 54.000 0.077 0.000 0.833 419 D CB -0.209 40.629 40.800 0.063 0.000 0.954 419 D HN 0.307 nan 8.370 nan 0.000 0.455 420 K N 0.532 120.996 120.400 0.106 0.000 2.097 420 K HA -0.121 4.199 4.320 0.000 0.000 0.206 420 K C 2.099 178.850 176.600 0.252 0.000 1.049 420 K CA 0.930 57.310 56.287 0.154 0.000 0.933 420 K CB 0.031 32.585 32.500 0.089 0.000 0.717 420 K HN 0.238 nan 8.250 nan 0.000 0.442 421 E N 0.149 120.514 120.200 0.274 0.000 2.072 421 E HA -0.171 4.179 4.350 0.000 0.000 0.191 421 E C 2.130 178.803 176.600 0.121 0.000 0.985 421 E CA 0.707 57.249 56.400 0.237 0.000 0.801 421 E CB 0.015 29.847 29.700 0.219 0.000 0.750 421 E HN 0.199 nan 8.360 nan 0.000 0.452 422 R N 1.442 122.003 120.500 0.102 0.000 2.073 422 R HA -0.174 4.166 4.340 0.000 0.000 0.234 422 R C 1.872 178.210 176.300 0.063 0.000 1.134 422 R CA 1.627 57.769 56.100 0.070 0.000 0.952 422 R CB -0.044 30.294 30.300 0.064 0.000 0.850 422 R HN 0.161 nan 8.270 nan 0.000 0.433 423 E N -0.037 120.207 120.200 0.073 0.000 2.160 423 E HA -0.196 4.155 4.350 0.000 0.000 0.195 423 E C 1.708 178.342 176.600 0.057 0.000 0.991 423 E CA 1.101 57.539 56.400 0.063 0.000 0.810 423 E CB -0.005 29.737 29.700 0.070 0.000 0.742 423 E HN 0.387 nan 8.360 nan 0.000 0.466 424 R N -0.410 120.130 120.500 0.066 0.000 2.359 424 R HA 0.137 4.477 4.340 0.000 0.000 0.231 424 R C 0.704 177.011 176.300 0.011 0.000 0.913 424 R CA 0.417 56.539 56.100 0.038 0.000 1.075 424 R CB 0.807 31.131 30.300 0.041 0.000 1.087 424 R HN 0.162 nan 8.270 nan 0.000 0.515 425 G N 2.013 110.824 108.800 0.020 0.000 2.225 425 G HA2 -0.290 3.670 3.960 0.000 0.000 0.264 425 G HA3 -0.290 3.670 3.960 0.000 0.000 0.264 425 G C 0.003 174.900 174.900 -0.005 0.000 1.060 425 G CA 0.266 45.371 45.100 0.008 0.000 0.833 425 G HN 0.175 nan 8.290 nan 0.000 0.498 426 M N -0.748 118.852 119.600 -0.001 0.000 2.706 426 M HA 0.508 4.988 4.480 0.000 0.000 0.304 426 M C 0.467 176.770 176.300 0.006 0.000 1.217 426 M CA -0.851 54.438 55.300 -0.020 0.000 0.922 426 M CB 1.401 33.967 32.600 -0.056 0.000 1.637 426 M HN 0.246 nan 8.290 nan 0.000 0.492 427 E N 1.571 121.770 120.200 -0.002 0.000 2.316 427 E HA 0.155 4.505 4.350 0.000 0.000 0.275 427 E C -0.929 175.689 176.600 0.030 0.000 1.029 427 E CA -0.564 55.843 56.400 0.012 0.000 0.871 427 E CB 0.668 30.369 29.700 0.002 0.000 1.022 427 E HN 0.363 nan 8.360 nan 0.000 0.418 428 I N 4.117 124.712 120.570 0.042 0.000 2.581 428 I HA -0.025 4.145 4.170 0.000 0.000 0.285 428 I C 0.526 176.668 176.117 0.042 0.000 1.129 428 I CA 0.253 61.588 61.300 0.057 0.000 1.397 428 I CB -0.090 37.947 38.000 0.062 0.000 1.399 428 I HN 0.470 nan 8.210 nan 0.000 0.537 429 S N 8.601 124.324 115.700 0.039 0.000 2.569 429 S HA 0.123 4.593 4.470 0.000 0.000 0.274 429 S C -2.034 172.556 174.600 -0.017 0.000 1.353 429 S CA -0.515 57.684 58.200 -0.001 0.000 1.023 429 S CB -0.043 63.141 63.200 -0.027 0.000 0.876 429 S HN 0.460 nan 8.310 nan 0.000 0.540 430 P HA 0.175 nan 4.420 nan 0.000 0.268 430 P C 0.218 177.485 177.300 -0.054 0.000 1.205 430 P CA 0.236 63.320 63.100 -0.027 0.000 0.771 430 P CB 0.155 31.836 31.700 -0.033 0.000 0.858 431 M N -0.503 119.117 119.600 0.033 0.000 2.899 431 M HA -0.237 4.243 4.480 0.000 0.000 0.195 431 M C -0.185 176.210 176.300 0.157 0.000 0.603 431 M CA 0.445 55.807 55.300 0.104 0.000 0.712 431 M CB -2.547 30.093 32.600 0.068 0.000 2.569 431 M HN 0.367 nan 8.290 nan 0.000 0.406 432 C N -0.456 118.932 119.300 0.147 0.000 3.336 432 C HA 0.225 4.685 4.460 0.000 0.000 0.291 432 C C 0.768 175.966 174.990 0.347 0.000 1.363 432 C CA -0.254 58.904 59.018 0.234 0.000 1.737 432 C CB 0.057 27.835 27.740 0.063 0.000 2.274 432 C HN 0.450 nan 8.230 nan 0.000 0.663 433 D N 1.200 121.751 120.400 0.251 0.000 2.373 433 D HA 0.325 4.965 4.640 0.000 0.000 0.227 433 D C 1.020 177.231 176.300 -0.149 0.000 1.091 433 D CA 0.169 54.205 54.000 0.061 0.000 0.840 433 D CB 1.465 42.299 40.800 0.057 0.000 1.060 433 D HN 0.280 nan 8.370 nan 0.000 0.502 434 K N 3.565 123.539 120.400 -0.709 0.000 2.152 434 K HA -0.184 4.137 4.320 0.000 0.000 0.206 434 K C 1.602 177.836 176.600 -0.611 0.000 1.048 434 K CA 1.395 56.864 56.287 -1.363 0.000 0.933 434 K CB -0.854 30.829 32.500 -1.362 0.000 0.721 434 K HN 0.597 nan 8.250 nan 0.000 0.447 435 H N 0.216 119.144 119.070 -0.238 0.000 2.363 435 H HA -0.040 4.516 4.556 0.000 0.000 0.301 435 H C 2.139 177.431 175.328 -0.060 0.000 1.074 435 H CA 2.064 58.038 56.048 -0.122 0.000 1.354 435 H CB -0.198 29.516 29.762 -0.081 0.000 1.397 435 H HN 0.670 nan 8.280 nan 0.000 0.516 436 T N -1.889 112.715 114.554 0.083 0.000 3.134 436 T HA 0.564 4.914 4.350 0.000 0.000 0.260 436 T C 0.819 175.571 174.700 0.087 0.000 1.027 436 T CA -0.010 62.136 62.100 0.076 0.000 0.913 436 T CB -0.100 68.811 68.868 0.072 0.000 1.046 436 T HN 0.309 nan 8.240 nan 0.000 0.553 437 A N 1.694 124.579 122.820 0.107 0.000 2.332 437 A HA 0.636 4.956 4.320 0.000 0.000 0.258 437 A C 0.627 178.295 177.584 0.139 0.000 1.087 437 A CA -0.408 51.737 52.037 0.180 0.000 0.802 437 A CB 0.359 19.586 19.000 0.378 0.000 1.042 437 A HN 0.824 nan 8.150 nan 0.000 0.489 438 S N 1.244 117.023 115.700 0.131 0.000 2.216 438 S HA 0.340 4.810 4.470 0.000 0.000 0.156 438 S C 0.631 175.292 174.600 0.101 0.000 1.665 438 S CA -0.170 58.091 58.200 0.102 0.000 1.262 438 S CB 0.073 63.321 63.200 0.079 0.000 1.207 438 S HN 0.595 nan 8.310 nan 0.000 0.427 439 V N 2.230 122.215 119.914 0.117 0.000 2.233 439 V HA -0.350 3.770 4.120 0.000 0.000 0.256 439 V C 2.591 178.731 176.094 0.077 0.000 1.069 439 V CA 2.729 65.084 62.300 0.091 0.000 1.054 439 V CB -0.963 30.936 31.823 0.127 0.000 0.664 439 V HN 0.724 nan 8.190 nan 0.000 0.453 440 E N -0.220 120.076 120.200 0.160 0.000 2.085 440 E HA -0.235 4.115 4.350 0.000 0.000 0.194 440 E C 2.176 178.857 176.600 0.134 0.000 0.994 440 E CA 1.614 58.166 56.400 0.253 0.000 0.801 440 E CB -0.360 29.469 29.700 0.215 0.000 0.743 440 E HN 0.584 nan 8.360 nan 0.000 0.453 441 K N 0.179 120.639 120.400 0.099 0.000 2.057 441 K HA -0.073 4.247 4.320 0.000 0.000 0.207 441 K C 2.201 178.856 176.600 0.093 0.000 1.049 441 K CA 1.400 57.742 56.287 0.091 0.000 0.931 441 K CB -0.043 32.504 32.500 0.078 0.000 0.714 441 K HN 0.006 nan 8.250 nan 0.000 0.440 442 S N 0.880 116.623 115.700 0.072 0.000 2.383 442 S HA -0.140 4.330 4.470 0.000 0.000 0.229 442 S C 1.801 176.452 174.600 0.084 0.000 1.030 442 S CA 1.005 59.248 58.200 0.072 0.000 1.002 442 S CB -0.164 63.063 63.200 0.045 0.000 0.829 442 S HN 0.317 nan 8.310 nan 0.000 0.467 443 Q N 0.734 120.529 119.800 -0.009 0.000 2.079 443 Q HA -0.010 4.330 4.340 0.000 0.000 0.200 443 Q C 2.456 178.547 176.000 0.153 0.000 0.974 443 Q CA 0.967 56.761 55.803 -0.016 0.000 0.840 443 Q CB -0.860 27.543 28.738 -0.558 0.000 0.898 443 Q HN 0.449 nan 8.270 nan 0.000 0.430 444 V N 0.353 120.347 119.914 0.134 0.000 2.343 444 V HA -0.208 3.912 4.120 0.000 0.000 0.247 444 V C 2.309 178.527 176.094 0.208 0.000 1.051 444 V CA 1.956 64.361 62.300 0.174 0.000 1.036 444 V CB -1.270 30.644 31.823 0.152 0.000 0.654 444 V HN 0.431 nan 8.190 nan 0.000 0.451 445 G N -0.773 108.170 108.800 0.238 0.000 2.421 445 G HA2 -0.311 3.649 3.960 0.000 0.000 0.216 445 G HA3 -0.311 3.649 3.960 0.000 0.000 0.216 445 G C 1.544 176.687 174.900 0.405 0.000 1.171 445 G CA 0.982 46.288 45.100 0.342 0.000 0.775 445 G HN 0.457 nan 8.290 nan 0.000 0.543 446 F N 1.552 121.595 119.950 0.155 0.000 2.126 446 F HA -0.032 4.495 4.527 0.000 0.000 0.299 446 F C 2.431 178.319 175.800 0.147 0.000 1.096 446 F CA 1.056 59.133 58.000 0.127 0.000 1.255 446 F CB -0.238 38.805 39.000 0.071 0.000 0.997 446 F HN 0.118 nan 8.300 nan 0.000 0.479 447 I N -0.133 120.499 120.570 0.105 0.000 2.286 447 I HA -0.258 3.912 4.170 0.000 0.000 0.245 447 I C 1.993 178.143 176.117 0.054 0.000 1.104 447 I CA 1.411 62.712 61.300 0.003 0.000 1.397 447 I CB -0.568 37.496 38.000 0.106 0.000 1.072 447 I HN 0.041 nan 8.210 nan 0.000 0.417 448 D N 0.161 120.610 120.400 0.081 0.000 2.144 448 D HA -0.168 4.472 4.640 0.000 0.000 0.200 448 D C 1.931 178.171 176.300 -0.101 0.000 0.978 448 D CA 1.664 55.646 54.000 -0.030 0.000 0.833 448 D CB -0.138 40.592 40.800 -0.117 0.000 0.961 448 D HN 0.383 nan 8.370 nan 0.000 0.470 449 Y N -0.427 119.914 120.300 0.069 0.000 2.503 449 Y HA 0.242 4.792 4.550 0.000 0.000 0.278 449 Y C 2.102 178.033 175.900 0.051 0.000 1.111 449 Y CA 0.242 58.387 58.100 0.075 0.000 1.270 449 Y CB 0.534 39.045 38.460 0.086 0.000 1.063 449 Y HN -0.083 nan 8.280 nan 0.000 0.548 450 I N -2.709 117.904 120.570 0.071 0.000 3.623 450 I HA -0.063 4.107 4.170 0.000 0.000 0.253 450 I C 1.734 177.774 176.117 -0.130 0.000 1.144 450 I CA 0.230 61.467 61.300 -0.106 0.000 1.461 450 I CB -0.245 37.566 38.000 -0.315 0.000 1.575 450 I HN -0.247 nan 8.210 nan 0.000 0.445 451 V N 1.010 120.746 119.914 -0.296 0.000 2.237 451 V HA -0.323 3.797 4.120 0.000 0.000 0.245 451 V C 2.486 178.663 176.094 0.139 0.000 1.046 451 V CA 2.592 64.822 62.300 -0.117 0.000 1.007 451 V CB -0.982 30.671 31.823 -0.284 0.000 0.638 451 V HN 0.467 nan 8.190 nan 0.000 0.445 452 H N 1.232 120.326 119.070 0.041 0.000 2.319 452 H HA -0.101 4.455 4.556 0.000 0.000 0.299 452 H C -0.129 175.271 175.328 0.120 0.000 1.092 452 H CA 2.335 58.441 56.048 0.097 0.000 1.302 452 H CB -1.247 28.539 29.762 0.040 0.000 1.373 452 H HN 0.316 nan 8.280 nan 0.000 0.497 453 P HA -0.164 nan 4.420 nan 0.000 0.215 453 P C 1.665 178.972 177.300 0.011 0.000 1.153 453 P CA 1.223 64.343 63.100 0.033 0.000 0.853 453 P CB -0.077 31.695 31.700 0.120 0.000 0.788 454 L N -1.549 119.713 121.223 0.064 0.000 1.976 454 L HA -0.068 4.272 4.340 0.000 0.000 0.209 454 L C 2.060 178.887 176.870 -0.072 0.000 1.071 454 L CA 1.821 56.666 54.840 0.008 0.000 0.746 454 L CB -1.550 40.510 42.059 0.003 0.000 0.890 454 L HN -0.044 nan 8.230 nan 0.000 0.432 455 W N 0.394 121.669 121.300 -0.042 0.000 2.392 455 W HA -0.148 4.512 4.660 0.000 0.000 0.279 455 W C 2.629 179.119 176.519 -0.048 0.000 1.225 455 W CA 1.414 58.745 57.345 -0.024 0.000 1.233 455 W CB -0.129 29.288 29.460 -0.071 0.000 1.122 455 W HN 0.366 nan 8.180 nan 0.000 0.561 456 E N -0.358 119.832 120.200 -0.016 0.000 2.106 456 E HA -0.178 4.172 4.350 0.000 0.000 0.192 456 E C 1.781 178.380 176.600 -0.003 0.000 0.984 456 E CA 1.854 58.197 56.400 -0.095 0.000 0.806 456 E CB -0.100 29.429 29.700 -0.284 0.000 0.750 456 E HN 0.102 nan 8.360 nan 0.000 0.458 457 T N 0.697 115.252 114.554 0.002 0.000 2.812 457 T HA -0.147 4.203 4.350 0.000 0.000 0.264 457 T C 1.242 175.943 174.700 0.003 0.000 1.042 457 T CA 0.952 63.049 62.100 -0.005 0.000 1.140 457 T CB -0.416 68.446 68.868 -0.010 0.000 0.870 457 T HN 0.428 nan 8.240 nan 0.000 0.445 458 W N 2.302 123.530 121.300 -0.119 0.000 2.358 458 W HA -0.079 4.581 4.660 0.000 0.000 0.303 458 W C 2.412 178.905 176.519 -0.043 0.000 1.208 458 W CA 1.202 58.468 57.345 -0.130 0.000 1.274 458 W CB -0.526 28.757 29.460 -0.295 0.000 1.138 458 W HN 0.296 nan 8.180 nan 0.000 0.515 459 A N 0.377 123.290 122.820 0.156 0.000 1.972 459 A HA -0.269 4.051 4.320 0.000 0.000 0.219 459 A C 1.642 179.185 177.584 -0.068 0.000 1.169 459 A CA 2.282 54.368 52.037 0.082 0.000 0.635 459 A CB -1.140 17.938 19.000 0.130 0.000 0.810 459 A HN 0.361 nan 8.150 nan 0.000 0.446 460 D N -0.878 119.474 120.400 -0.081 0.000 2.097 460 D HA -0.117 4.523 4.640 0.000 0.000 0.197 460 D C 1.838 178.035 176.300 -0.171 0.000 0.984 460 D CA 1.242 55.182 54.000 -0.099 0.000 0.826 460 D CB -0.103 40.652 40.800 -0.074 0.000 0.973 460 D HN 0.293 nan 8.370 nan 0.000 0.460 461 L N 0.286 121.348 121.223 -0.267 0.000 2.017 461 L HA -0.081 4.260 4.340 0.000 0.000 0.208 461 L C 1.779 178.417 176.870 -0.387 0.000 1.073 461 L CA 1.455 56.084 54.840 -0.352 0.000 0.745 461 L CB -0.357 41.400 42.059 -0.505 0.000 0.894 461 L HN 0.170 nan 8.230 nan 0.000 0.432 462 V N -1.889 117.731 119.914 -0.490 0.000 3.342 462 V HA 0.157 4.277 4.120 0.000 0.000 0.322 462 V C 0.894 176.878 176.094 -0.183 0.000 1.370 462 V CA -0.352 61.735 62.300 -0.355 0.000 1.170 462 V CB -1.298 30.279 31.823 -0.410 0.000 1.101 462 V HN 0.545 nan 8.190 nan 0.000 0.442 463 Q N 3.117 122.826 119.800 -0.153 0.000 2.368 463 Q HA 0.015 4.356 4.340 0.000 0.000 0.331 463 Q C -1.361 174.599 176.000 -0.068 0.000 1.086 463 Q CA 0.049 55.801 55.803 -0.086 0.000 1.031 463 Q CB 1.061 29.754 28.738 -0.076 0.000 1.125 463 Q HN 0.513 nan 8.270 nan 0.000 0.389 464 P HA 0.105 nan 4.420 nan 0.000 0.272 464 P C -0.422 176.866 177.300 -0.020 0.000 1.408 464 P CA -0.123 62.960 63.100 -0.029 0.000 0.996 464 P CB 0.493 32.181 31.700 -0.021 0.000 1.481 465 D N 1.732 122.118 120.400 -0.023 0.000 2.203 465 D HA -0.155 4.486 4.640 0.000 0.000 0.199 465 D C 1.548 177.848 176.300 0.001 0.000 0.997 465 D CA 1.561 55.557 54.000 -0.007 0.000 0.863 465 D CB -0.297 40.507 40.800 0.006 0.000 0.928 465 D HN 0.265 nan 8.370 nan 0.000 0.458 466 A N 0.069 122.909 122.820 0.034 0.000 2.423 466 A HA 0.081 4.401 4.320 0.000 0.000 0.246 466 A C 1.785 179.370 177.584 0.001 0.000 1.278 466 A CA -0.092 51.972 52.037 0.045 0.000 0.903 466 A CB 0.216 19.376 19.000 0.266 0.000 0.997 466 A HN -0.062 nan 8.150 nan 0.000 0.510 467 Q N 1.223 121.020 119.800 -0.006 0.000 2.061 467 Q HA -0.206 4.134 4.340 0.000 0.000 0.204 467 Q C 1.041 177.025 176.000 -0.025 0.000 0.984 467 Q CA 2.465 58.266 55.803 -0.004 0.000 0.846 467 Q CB -0.239 28.498 28.738 -0.002 0.000 0.902 467 Q HN 0.603 nan 8.270 nan 0.000 0.421 468 D N -0.310 120.061 120.400 -0.049 0.000 2.123 468 D HA -0.155 4.485 4.640 0.000 0.000 0.196 468 D C 1.902 178.147 176.300 -0.093 0.000 0.992 468 D CA 1.298 55.266 54.000 -0.054 0.000 0.833 468 D CB -0.246 40.522 40.800 -0.054 0.000 0.954 468 D HN 0.379 nan 8.370 nan 0.000 0.455 469 I N 0.143 120.599 120.570 -0.190 0.000 2.226 469 I HA -0.239 3.931 4.170 0.000 0.000 0.245 469 I C 2.214 178.204 176.117 -0.211 0.000 1.100 469 I CA 0.463 61.575 61.300 -0.313 0.000 1.374 469 I CB -0.071 37.556 38.000 -0.621 0.000 1.057 469 I HN 0.005 nan 8.210 nan 0.000 0.413 470 L N 0.560 121.721 121.223 -0.105 0.000 2.093 470 L HA -0.213 4.127 4.340 0.000 0.000 0.208 470 L C 2.039 178.921 176.870 0.020 0.000 1.085 470 L CA 1.875 56.709 54.840 -0.009 0.000 0.755 470 L CB -0.839 41.253 42.059 0.054 0.000 0.904 470 L HN 0.206 nan 8.230 nan 0.000 0.435 471 D N -1.328 119.075 120.400 0.005 0.000 2.097 471 D HA -0.160 4.480 4.640 0.000 0.000 0.195 471 D C 1.982 178.298 176.300 0.026 0.000 0.989 471 D CA 1.880 55.893 54.000 0.023 0.000 0.827 471 D CB -0.173 40.636 40.800 0.015 0.000 0.966 471 D HN 0.298 nan 8.370 nan 0.000 0.456 472 T N 1.507 116.064 114.554 0.005 0.000 2.788 472 T HA -0.139 4.211 4.350 0.000 0.000 0.268 472 T C 1.924 176.642 174.700 0.029 0.000 1.044 472 T CA 0.419 62.532 62.100 0.023 0.000 1.139 472 T CB -0.274 68.606 68.868 0.020 0.000 0.867 472 T HN 0.014 nan 8.240 nan 0.000 0.454 473 L N 1.579 122.795 121.223 -0.012 0.000 2.017 473 L HA -0.047 4.293 4.340 0.000 0.000 0.208 473 L C 2.446 179.365 176.870 0.082 0.000 1.073 473 L CA 1.933 56.773 54.840 -0.001 0.000 0.745 473 L CB -0.752 41.290 42.059 -0.029 0.000 0.894 473 L HN 0.120 nan 8.230 nan 0.000 0.432 474 E N -0.196 120.052 120.200 0.081 0.000 2.051 474 E HA -0.237 4.114 4.350 0.000 0.000 0.192 474 E C 1.872 178.536 176.600 0.107 0.000 0.991 474 E CA 1.869 58.313 56.400 0.074 0.000 0.799 474 E CB -0.394 29.338 29.700 0.054 0.000 0.748 474 E HN 0.534 nan 8.360 nan 0.000 0.449 475 D N 0.100 120.564 120.400 0.107 0.000 2.104 475 D HA -0.161 4.479 4.640 0.000 0.000 0.194 475 D C 1.615 178.044 176.300 0.215 0.000 0.994 475 D CA 1.148 55.229 54.000 0.134 0.000 0.830 475 D CB -0.431 40.430 40.800 0.102 0.000 0.959 475 D HN 0.240 nan 8.370 nan 0.000 0.452 476 N N 0.660 119.506 118.700 0.243 0.000 2.244 476 N HA -0.128 4.612 4.740 0.000 0.000 0.183 476 N C 1.816 177.643 175.510 0.528 0.000 1.016 476 N CA 0.381 53.680 53.050 0.415 0.000 0.866 476 N CB -0.169 38.610 38.487 0.487 0.000 0.980 476 N HN 0.279 nan 8.380 nan 0.000 0.430 477 R N 1.161 121.879 120.500 0.362 0.000 2.070 477 R HA -0.029 4.311 4.340 0.000 0.000 0.233 477 R C 1.329 177.802 176.300 0.288 0.000 1.137 477 R CA 1.229 57.523 56.100 0.323 0.000 0.945 477 R CB -0.060 30.344 30.300 0.174 0.000 0.845 477 R HN 0.158 nan 8.270 nan 0.000 0.430 478 N N 0.139 118.968 118.700 0.216 0.000 2.149 478 N HA -0.220 4.520 4.740 0.000 0.000 0.188 478 N C 1.274 176.884 175.510 0.167 0.000 1.019 478 N CA 1.385 54.530 53.050 0.157 0.000 0.857 478 N CB -0.591 37.968 38.487 0.120 0.000 0.997 478 N HN 0.386 nan 8.380 nan 0.000 0.426 479 W N 1.038 122.384 121.300 0.077 0.000 2.354 479 W HA -0.167 4.493 4.660 0.000 0.000 0.315 479 W C 1.911 178.410 176.519 -0.033 0.000 1.206 479 W CA 1.220 58.562 57.345 -0.004 0.000 1.290 479 W CB -0.716 28.714 29.460 -0.050 0.000 1.152 479 W HN 0.015 nan 8.180 nan 0.000 0.489 480 Y N 0.773 121.193 120.300 0.199 0.000 2.224 480 Y HA -0.292 4.258 4.550 0.000 0.000 0.289 480 Y C 2.704 178.539 175.900 -0.107 0.000 1.146 480 Y CA 2.318 60.420 58.100 0.003 0.000 1.182 480 Y CB -1.141 37.440 38.460 0.200 0.000 0.983 480 Y HN 0.108 nan 8.280 nan 0.000 0.524 481 Q N 0.533 120.405 119.800 0.121 0.000 2.002 481 Q HA -0.211 4.129 4.340 0.000 0.000 0.204 481 Q C 2.391 178.357 176.000 -0.057 0.000 0.988 481 Q CA 2.769 58.602 55.803 0.050 0.000 0.843 481 Q CB -0.663 28.111 28.738 0.060 0.000 0.908 481 Q HN 0.397 nan 8.270 nan 0.000 0.420 482 S N -1.032 114.587 115.700 -0.134 0.000 2.500 482 S HA -0.083 4.387 4.470 0.000 0.000 0.239 482 S C 1.504 175.928 174.600 -0.294 0.000 0.989 482 S CA 1.065 59.149 58.200 -0.194 0.000 0.951 482 S CB -0.165 62.907 63.200 -0.212 0.000 0.759 482 S HN 0.381 nan 8.310 nan 0.000 0.523 483 M N 0.991 120.343 119.600 -0.413 0.000 2.495 483 M HA 0.425 4.905 4.480 0.000 0.000 0.237 483 M C 0.187 176.364 176.300 -0.205 0.000 1.131 483 M CA -0.198 54.837 55.300 -0.442 0.000 1.032 483 M CB -0.756 31.357 32.600 -0.813 0.000 1.513 483 M HN 0.312 nan 8.290 nan 0.000 0.488 484 I N 2.307 122.809 120.570 -0.113 0.000 2.587 484 I HA 0.032 4.202 4.170 0.000 0.000 0.284 484 I C -1.421 174.670 176.117 -0.044 0.000 1.134 484 I CA -1.308 59.970 61.300 -0.037 0.000 1.410 484 I CB -0.131 37.869 38.000 -0.001 0.000 1.392 484 I HN 0.021 nan 8.210 nan 0.000 0.545 485 P HA 0.000 nan 4.420 nan 0.000 0.216 485 P CA 0.000 63.085 63.100 -0.025 0.000 0.800 485 P CB 0.000 31.694 31.700 -0.010 0.000 0.726