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 3gv1_1_B DATA FIRST_RESID 124 DATA SEQUENCE SLDKAIKEVR GNGKLKVAVF SDPDCPFCKR LEHEFEKXTD VTVYSFXXPI DATA SEQUENCE AGLHPDAARK AQILWCQPDR AKAWTDWXRK GKFPVGGSIC DNPVAETTSL DATA SEQUENCE GEQFGFNGTP TLVFPNGRTQ SGYSPXPQLE EIIRKNQQE 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 124 S HA 0.000 nan 4.470 nan 0.000 0.327 124 S C 0.000 174.771 174.600 0.286 0.000 1.055 124 S CA 0.000 58.330 58.200 0.216 0.000 1.107 124 S CB 0.000 63.276 63.200 0.126 0.000 0.593 125 L N 2.169 123.467 121.223 0.125 0.000 2.081 125 L HA -0.120 4.220 4.340 -0.000 0.000 0.212 125 L C 1.923 178.770 176.870 -0.039 0.000 1.080 125 L CA 2.169 56.965 54.840 -0.074 0.000 0.754 125 L CB -0.769 41.120 42.059 -0.283 0.000 0.893 125 L HN 0.862 nan 8.230 nan 0.000 0.433 126 D N -0.513 119.914 120.400 0.044 0.000 2.392 126 D HA -0.164 4.476 4.640 -0.000 0.000 0.228 126 D C 1.338 177.761 176.300 0.205 0.000 1.003 126 D CA 0.794 54.851 54.000 0.095 0.000 0.917 126 D CB -0.269 40.584 40.800 0.089 0.000 0.890 126 D HN 0.250 nan 8.370 nan 0.000 0.532 127 K N -0.372 120.119 120.400 0.152 0.000 2.397 127 K HA 0.431 4.751 4.320 -0.000 0.000 0.202 127 K C -0.016 176.592 176.600 0.014 0.000 1.022 127 K CA -0.202 56.154 56.287 0.115 0.000 1.141 127 K CB 0.946 33.486 32.500 0.067 0.000 0.857 127 K HN 0.175 nan 8.250 nan 0.000 0.514 128 A N 0.949 123.690 122.820 -0.131 0.000 2.356 128 A HA 0.539 4.859 4.320 -0.000 0.000 0.323 128 A C -0.389 177.111 177.584 -0.139 0.000 1.119 128 A CA -0.776 50.985 52.037 -0.460 0.000 0.790 128 A CB 0.692 18.930 19.000 -1.271 0.000 1.273 128 A HN 0.153 nan 8.150 nan 0.000 0.452 129 I N 1.321 121.743 120.570 -0.247 0.000 2.533 129 I HA 0.147 4.316 4.170 -0.000 0.000 0.284 129 I C 0.546 176.494 176.117 -0.281 0.000 1.109 129 I CA 0.284 61.373 61.300 -0.353 0.000 1.412 129 I CB 0.842 38.560 38.000 -0.469 0.000 1.396 129 I HN 0.611 nan 8.210 nan 0.000 0.543 130 K N 7.285 127.552 120.400 -0.221 0.000 2.367 130 K HA 0.260 4.580 4.320 -0.000 0.000 0.263 130 K C -0.566 175.906 176.600 -0.213 0.000 1.000 130 K CA -0.503 55.654 56.287 -0.217 0.000 0.891 130 K CB 0.914 33.346 32.500 -0.114 0.000 1.117 130 K HN 0.552 nan 8.250 nan 0.000 0.443 131 E N 4.406 124.462 120.200 -0.241 0.000 2.113 131 E HA 0.182 4.532 4.350 -0.000 0.000 0.273 131 E C -1.223 175.249 176.600 -0.214 0.000 0.924 131 E CA -0.761 55.539 56.400 -0.166 0.000 0.764 131 E CB 1.418 31.066 29.700 -0.087 0.000 1.104 131 E HN 0.293 nan 8.360 nan 0.000 0.406 132 V N 5.967 125.787 119.914 -0.157 0.000 2.383 132 V HA 0.362 4.482 4.120 -0.000 0.000 0.275 132 V C 0.072 176.109 176.094 -0.095 0.000 1.036 132 V CA -0.393 61.824 62.300 -0.139 0.000 0.889 132 V CB 1.136 32.898 31.823 -0.103 0.000 0.985 132 V HN 0.631 nan 8.190 nan 0.000 0.459 133 R N 3.515 123.961 120.500 -0.091 0.000 2.437 133 R HA 0.644 4.984 4.340 -0.000 0.000 0.310 133 R C 0.850 177.127 176.300 -0.038 0.000 0.955 133 R CA 0.113 56.180 56.100 -0.055 0.000 0.851 133 R CB 1.795 32.064 30.300 -0.051 0.000 1.161 133 R HN 0.979 nan 8.270 nan 0.000 0.446 134 G N 3.139 111.925 108.800 -0.023 0.000 2.611 134 G HA2 -0.464 3.496 3.960 -0.000 0.000 0.301 134 G HA3 -0.464 3.496 3.960 -0.000 0.000 0.301 134 G C 0.530 175.419 174.900 -0.020 0.000 1.233 134 G CA 0.786 45.877 45.100 -0.015 0.000 0.993 134 G HN 0.805 nan 8.290 nan 0.000 0.553 135 N N 1.905 120.597 118.700 -0.014 0.000 2.521 135 N HA 0.356 5.096 4.740 -0.000 0.000 0.188 135 N C 1.840 177.338 175.510 -0.019 0.000 1.146 135 N CA 1.613 54.656 53.050 -0.013 0.000 0.893 135 N CB -0.257 38.228 38.487 -0.004 0.000 0.975 135 N HN 2.369 nan 8.380 nan 0.000 0.451 136 G N 0.388 109.169 108.800 -0.032 0.000 2.168 136 G HA2 -0.426 3.534 3.960 -0.000 0.000 0.257 136 G HA3 -0.426 3.534 3.960 -0.000 0.000 0.257 136 G C 0.761 175.643 174.900 -0.030 0.000 0.997 136 G CA 0.760 45.828 45.100 -0.052 0.000 0.708 136 G HN 0.578 nan 8.290 nan 0.000 0.520 137 K N -0.538 119.857 120.400 -0.008 0.000 2.001 137 K HA 0.154 4.474 4.320 -0.000 0.000 0.208 137 K C 1.474 178.090 176.600 0.026 0.000 1.048 137 K CA 0.581 56.876 56.287 0.012 0.000 0.932 137 K CB -0.154 32.355 32.500 0.014 0.000 0.715 137 K HN 0.455 nan 8.250 nan 0.000 0.437 138 L N 2.676 123.915 121.223 0.026 0.000 2.456 138 L HA 0.040 4.380 4.340 -0.000 0.000 0.272 138 L C 0.012 176.914 176.870 0.053 0.000 1.189 138 L CA -0.083 54.786 54.840 0.049 0.000 0.846 138 L CB 0.493 42.585 42.059 0.056 0.000 1.111 138 L HN 0.135 nan 8.230 nan 0.000 0.475 139 K N 3.087 123.554 120.400 0.110 0.000 2.221 139 K HA 0.713 5.033 4.320 -0.000 0.000 0.258 139 K C -0.926 175.810 176.600 0.227 0.000 0.944 139 K CA -0.606 55.778 56.287 0.161 0.000 0.823 139 K CB 2.670 35.315 32.500 0.242 0.000 1.113 139 K HN 0.335 nan 8.250 nan 0.000 0.431 140 V N 0.267 120.309 119.914 0.214 0.000 2.969 140 V HA 0.756 4.876 4.120 -0.000 0.000 0.304 140 V C -1.674 174.586 176.094 0.276 0.000 1.192 140 V CA -0.628 61.840 62.300 0.280 0.000 0.962 140 V CB 2.115 34.125 31.823 0.311 0.000 1.045 140 V HN 0.913 nan 8.190 nan 0.000 0.428 141 A N 4.840 127.835 122.820 0.292 0.000 2.356 141 A HA 0.979 5.298 4.320 -0.000 0.000 0.323 141 A C -1.308 176.464 177.584 0.313 0.000 1.119 141 A CA -0.628 51.629 52.037 0.367 0.000 0.790 141 A CB 2.148 21.472 19.000 0.540 0.000 1.273 141 A HN 1.357 nan 8.150 nan 0.000 0.452 142 V N 1.023 121.147 119.914 0.349 0.000 2.623 142 V HA 0.403 4.522 4.120 -0.000 0.000 0.304 142 V C -1.414 174.892 176.094 0.352 0.000 1.054 142 V CA -0.345 62.161 62.300 0.343 0.000 0.882 142 V CB 1.482 33.526 31.823 0.368 0.000 1.002 142 V HN 0.719 nan 8.190 nan 0.000 0.424 143 F N 2.930 123.014 119.950 0.223 0.000 2.413 143 F HA 0.632 5.159 4.527 -0.000 0.000 0.359 143 F C 0.746 176.688 175.800 0.236 0.000 1.122 143 F CA 0.311 58.472 58.000 0.267 0.000 1.160 143 F CB 1.509 40.694 39.000 0.308 0.000 1.146 143 F HN 0.494 nan 8.300 nan 0.000 0.514 144 S N 2.487 118.380 115.700 0.321 0.000 2.570 144 S HA 0.478 4.948 4.470 -0.000 0.000 0.286 144 S C -1.714 173.111 174.600 0.374 0.000 1.099 144 S CA -0.731 57.689 58.200 0.367 0.000 0.913 144 S CB 1.469 64.955 63.200 0.477 0.000 1.085 144 S HN 0.563 nan 8.310 nan 0.000 0.480 145 D N 2.503 123.137 120.400 0.390 0.000 2.492 145 D HA 0.465 5.105 4.640 -0.000 0.000 0.248 145 D C -1.932 174.582 176.300 0.356 0.000 1.101 145 D CA -2.202 52.008 54.000 0.350 0.000 0.840 145 D CB 2.083 43.078 40.800 0.325 0.000 1.209 145 D HN 0.219 nan 8.370 nan 0.000 0.524 146 P HA -0.004 nan 4.420 nan 0.000 0.225 146 P C 0.277 177.788 177.300 0.351 0.000 1.148 146 P CA 0.754 64.135 63.100 0.468 0.000 0.779 146 P CB 0.486 32.484 31.700 0.497 0.000 0.780 147 D N -1.974 118.493 120.400 0.111 0.000 2.363 147 D HA 0.031 4.671 4.640 -0.000 0.000 0.214 147 D C -0.045 175.992 176.300 -0.438 0.000 1.093 147 D CA -0.031 53.898 54.000 -0.119 0.000 0.837 147 D CB -0.271 40.410 40.800 -0.197 0.000 0.948 147 D HN 0.099 nan 8.370 nan 0.000 0.507 148 C N 2.197 121.357 119.300 -0.232 0.000 2.373 148 C HA 0.272 4.732 4.460 -0.000 0.000 0.354 148 C C -1.146 173.783 174.990 -0.101 0.000 1.249 148 C CA -1.774 57.188 59.018 -0.094 0.000 1.784 148 C CB 0.653 28.510 27.740 0.196 0.000 2.408 148 C HN 0.058 nan 8.230 nan 0.000 0.542 149 P HA -0.039 nan 4.420 nan 0.000 0.220 149 P C 1.029 178.118 177.300 -0.352 0.000 1.148 149 P CA 1.398 64.299 63.100 -0.332 0.000 0.803 149 P CB -0.041 31.393 31.700 -0.444 0.000 0.782 150 F N -1.042 118.895 119.950 -0.021 0.000 2.186 150 F HA -0.145 4.382 4.527 -0.000 0.000 0.299 150 F C 2.424 178.177 175.800 -0.079 0.000 1.090 150 F CA 0.810 58.807 58.000 -0.004 0.000 1.307 150 F CB -1.692 37.401 39.000 0.155 0.000 1.019 150 F HN -0.027 nan 8.300 nan 0.000 0.489 151 C N 0.495 119.878 119.300 0.138 0.000 2.429 151 C HA -0.152 4.307 4.460 -0.000 0.000 0.277 151 C C 2.679 177.590 174.990 -0.131 0.000 1.262 151 C CA 0.814 59.877 59.018 0.075 0.000 1.733 151 C CB -0.929 26.917 27.740 0.177 0.000 2.010 151 C HN 0.421 nan 8.230 nan 0.000 0.483 152 K N 0.523 120.762 120.400 -0.269 0.000 2.057 152 K HA -0.154 4.166 4.320 -0.000 0.000 0.207 152 K C 2.273 178.458 176.600 -0.692 0.000 1.049 152 K CA 1.164 57.137 56.287 -0.524 0.000 0.931 152 K CB -0.297 31.889 32.500 -0.524 0.000 0.714 152 K HN 0.201 nan 8.250 nan 0.000 0.440 153 R N 1.964 122.167 120.500 -0.494 0.000 2.081 153 R HA -0.108 4.232 4.340 -0.000 0.000 0.235 153 R C 2.109 178.083 176.300 -0.543 0.000 1.131 153 R CA 1.181 56.995 56.100 -0.476 0.000 0.960 153 R CB -0.989 28.940 30.300 -0.618 0.000 0.856 153 R HN 0.167 nan 8.270 nan 0.000 0.436 154 L N 1.104 122.015 121.223 -0.519 0.000 2.043 154 L HA -0.166 4.174 4.340 -0.000 0.000 0.212 154 L C 1.912 178.501 176.870 -0.468 0.000 1.075 154 L CA 2.008 56.590 54.840 -0.429 0.000 0.752 154 L CB -0.534 41.377 42.059 -0.246 0.000 0.891 154 L HN 0.211 nan 8.230 nan 0.000 0.432 155 E N -0.779 119.240 120.200 -0.301 0.000 2.153 155 E HA -0.226 4.124 4.350 -0.000 0.000 0.194 155 E C 2.109 178.643 176.600 -0.109 0.000 0.988 155 E CA 1.582 57.917 56.400 -0.109 0.000 0.811 155 E CB -0.344 29.231 29.700 -0.209 0.000 0.746 155 E HN 0.738 nan 8.360 nan 0.000 0.466 156 H N 0.177 119.162 119.070 -0.142 0.000 2.421 156 H HA -0.041 4.515 4.556 -0.000 0.000 0.298 156 H C 1.992 177.273 175.328 -0.078 0.000 1.087 156 H CA 0.901 56.878 56.048 -0.117 0.000 1.330 156 H CB 0.379 30.044 29.762 -0.161 0.000 1.388 156 H HN 0.062 nan 8.280 nan 0.000 0.526 157 E N 0.533 120.720 120.200 -0.022 0.000 2.046 157 E HA -0.108 4.242 4.350 -0.000 0.000 0.190 157 E C 1.867 178.507 176.600 0.066 0.000 0.982 157 E CA 0.537 56.925 56.400 -0.021 0.000 0.800 157 E CB -0.331 29.314 29.700 -0.092 0.000 0.756 157 E HN 0.395 nan 8.360 nan 0.000 0.449 158 F N 1.786 121.769 119.950 0.056 0.000 2.236 158 F HA -0.160 4.367 4.527 0.000 0.000 0.302 158 F C 2.325 178.149 175.800 0.040 0.000 1.073 158 F CA 1.028 59.062 58.000 0.056 0.000 1.336 158 F CB -0.559 38.476 39.000 0.059 0.000 1.040 158 F HN 0.144 nan 8.300 nan 0.000 0.507 159 E N 0.098 120.432 120.200 0.223 0.000 2.338 159 E HA -0.123 4.227 4.350 -0.000 0.000 0.197 159 E C 0.778 177.438 176.600 0.100 0.000 1.007 159 E CA 0.487 56.966 56.400 0.133 0.000 0.849 159 E CB 0.197 29.956 29.700 0.099 0.000 0.774 159 E HN 0.321 nan 8.360 nan 0.000 0.506 163 D N -0.420 119.980 120.400 -0.000 0.000 2.699 163 D HA -0.086 4.554 4.640 -0.000 0.000 0.239 163 D C -0.611 175.684 176.300 -0.009 0.000 1.136 163 D CA 1.258 55.256 54.000 -0.003 0.000 0.668 163 D CB -1.416 39.389 40.800 0.008 0.000 1.060 163 D HN 0.693 nan 8.370 nan 0.000 0.429 164 V N -0.433 119.458 119.914 -0.037 0.000 2.932 164 V HA 0.548 4.668 4.120 -0.000 0.000 0.307 164 V C -0.641 175.365 176.094 -0.146 0.000 1.147 164 V CA -0.288 61.973 62.300 -0.066 0.000 0.951 164 V CB 2.602 34.391 31.823 -0.057 0.000 1.031 164 V HN 0.111 nan 8.190 nan 0.000 0.426 165 T N 5.276 119.713 114.554 -0.195 0.000 2.771 165 T HA 0.585 4.935 4.350 -0.000 0.000 0.281 165 T C -0.582 173.828 174.700 -0.483 0.000 0.982 165 T CA -0.286 61.598 62.100 -0.361 0.000 0.978 165 T CB 1.329 69.938 68.868 -0.433 0.000 0.930 165 T HN 0.536 nan 8.240 nan 0.000 0.447 166 V N 4.611 124.208 119.914 -0.529 0.000 2.370 166 V HA 0.332 4.452 4.120 -0.000 0.000 0.283 166 V C -0.959 174.848 176.094 -0.478 0.000 1.023 166 V CA -0.918 61.073 62.300 -0.515 0.000 0.857 166 V CB 0.349 31.769 31.823 -0.672 0.000 0.985 166 V HN 0.825 nan 8.190 nan 0.000 0.443 167 Y N 2.334 122.548 120.300 -0.144 0.000 2.454 167 Y HA 0.415 4.965 4.550 -0.000 0.000 0.345 167 Y C 0.889 176.633 175.900 -0.262 0.000 0.970 167 Y CA -0.295 57.671 58.100 -0.224 0.000 1.204 167 Y CB 1.198 39.553 38.460 -0.176 0.000 1.122 167 Y HN 0.534 nan 8.280 nan 0.000 0.514 168 S N 4.640 120.170 115.700 -0.284 0.000 2.422 168 S HA 0.460 4.930 4.470 -0.000 0.000 0.308 168 S C -0.505 173.793 174.600 -0.502 0.000 1.097 168 S CA -0.680 57.312 58.200 -0.346 0.000 1.099 168 S CB 0.169 62.975 63.200 -0.655 0.000 0.976 168 S HN 0.401 nan 8.310 nan 0.000 0.471 173 I N 1.949 122.652 120.570 0.222 0.000 2.361 173 I HA 0.283 4.453 4.170 -0.000 0.000 0.282 173 I C 1.641 177.810 176.117 0.087 0.000 1.075 173 I CA -0.331 61.049 61.300 0.134 0.000 1.205 173 I CB 0.806 38.872 38.000 0.111 0.000 1.406 173 I HN 0.651 nan 8.210 nan 0.000 0.481 174 A N 4.980 127.844 122.820 0.073 0.000 1.978 174 A HA -0.102 4.218 4.320 -0.000 0.000 0.220 174 A C 2.216 179.814 177.584 0.022 0.000 1.170 174 A CA 1.920 53.992 52.037 0.059 0.000 0.636 174 A CB -0.553 18.474 19.000 0.045 0.000 0.810 174 A HN 0.710 nan 8.150 nan 0.000 0.448 175 G N -0.492 108.308 108.800 -0.000 0.000 2.432 175 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.219 175 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.219 175 G C 1.476 176.342 174.900 -0.058 0.000 1.135 175 G CA 1.087 46.175 45.100 -0.020 0.000 0.767 175 G HN 0.456 nan 8.290 nan 0.000 0.550 176 L N -1.318 119.824 121.223 -0.136 0.000 2.253 176 L HA 0.223 4.563 4.340 -0.000 0.000 0.205 176 L C 0.531 177.208 176.870 -0.322 0.000 1.078 176 L CA 0.471 55.121 54.840 -0.316 0.000 0.805 176 L CB 0.130 41.830 42.059 -0.598 0.000 0.963 176 L HN 0.224 nan 8.230 nan 0.000 0.459 177 H N -0.880 118.228 119.070 0.064 0.000 2.569 177 H HA 0.174 4.730 4.556 -0.000 0.000 0.247 177 H C -1.880 173.477 175.328 0.048 0.000 1.346 177 H CA -1.620 54.465 56.048 0.062 0.000 1.502 177 H CB 1.012 30.826 29.762 0.088 0.000 1.512 177 H HN -0.107 nan 8.280 nan 0.000 0.502 178 P HA -0.227 nan 4.420 nan 0.000 0.217 178 P C 1.140 178.477 177.300 0.062 0.000 1.151 178 P CA 1.393 64.536 63.100 0.071 0.000 0.849 178 P CB 0.406 32.135 31.700 0.048 0.000 0.787 179 D N -1.849 118.586 120.400 0.059 0.000 2.340 179 D HA 0.108 4.748 4.640 -0.000 0.000 0.220 179 D C 1.760 178.078 176.300 0.029 0.000 1.039 179 D CA 0.283 54.293 54.000 0.016 0.000 0.866 179 D CB -0.353 40.423 40.800 -0.039 0.000 0.913 179 D HN -0.054 nan 8.370 nan 0.000 0.523 180 A N 0.346 123.221 122.820 0.092 0.000 1.930 180 A HA 0.067 4.387 4.320 -0.000 0.000 0.217 180 A C 2.306 179.959 177.584 0.115 0.000 1.175 180 A CA 1.587 53.695 52.037 0.118 0.000 0.627 180 A CB -0.734 18.385 19.000 0.199 0.000 0.815 180 A HN 0.261 nan 8.150 nan 0.000 0.443 181 A N -0.099 122.780 122.820 0.098 0.000 1.902 181 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 181 A C 2.256 179.883 177.584 0.072 0.000 1.181 181 A CA 1.746 53.831 52.037 0.080 0.000 0.623 181 A CB -0.514 18.520 19.000 0.056 0.000 0.818 181 A HN 0.572 nan 8.150 nan 0.000 0.443 182 R N -0.009 120.526 120.500 0.058 0.000 2.073 182 R HA -0.145 4.195 4.340 -0.000 0.000 0.234 182 R C 2.058 178.420 176.300 0.104 0.000 1.134 182 R CA 1.808 57.945 56.100 0.062 0.000 0.952 182 R CB -0.300 30.021 30.300 0.034 0.000 0.850 182 R HN 0.485 nan 8.270 nan 0.000 0.433 183 K N 0.000 120.448 120.400 0.080 0.000 2.063 183 K HA -0.146 4.174 4.320 -0.000 0.000 0.208 183 K C 2.105 178.832 176.600 0.212 0.000 1.048 183 K CA 1.503 57.880 56.287 0.149 0.000 0.928 183 K CB -0.171 32.295 32.500 -0.056 0.000 0.713 183 K HN 0.273 nan 8.250 nan 0.000 0.442 184 A N 1.570 124.507 122.820 0.194 0.000 1.873 184 A HA -0.211 4.109 4.320 -0.000 0.000 0.215 184 A C 2.090 179.798 177.584 0.206 0.000 1.186 184 A CA 1.282 53.456 52.037 0.229 0.000 0.616 184 A CB -0.426 18.684 19.000 0.183 0.000 0.823 184 A HN 0.316 nan 8.150 nan 0.000 0.442 185 Q N -0.464 119.423 119.800 0.145 0.000 2.084 185 Q HA -0.095 4.244 4.340 -0.000 0.000 0.202 185 Q C 2.063 178.161 176.000 0.165 0.000 0.978 185 Q CA 1.505 57.390 55.803 0.137 0.000 0.844 185 Q CB -0.339 28.442 28.738 0.072 0.000 0.898 185 Q HN 0.715 nan 8.270 nan 0.000 0.426 186 I N 0.675 121.320 120.570 0.124 0.000 2.163 186 I HA -0.313 3.857 4.170 -0.000 0.000 0.243 186 I C 2.181 178.300 176.117 0.003 0.000 1.085 186 I CA 1.194 62.523 61.300 0.049 0.000 1.347 186 I CB -0.241 37.775 38.000 0.028 0.000 1.044 186 I HN 0.213 nan 8.210 nan 0.000 0.408 187 L N -0.412 120.845 121.223 0.056 0.000 2.046 187 L HA -0.255 4.085 4.340 -0.000 0.000 0.208 187 L C 2.527 179.461 176.870 0.107 0.000 1.077 187 L CA 1.381 56.267 54.840 0.077 0.000 0.747 187 L CB -0.767 41.449 42.059 0.260 0.000 0.896 187 L HN 0.531 nan 8.230 nan 0.000 0.432 188 W N 0.515 121.822 121.300 0.012 0.000 2.338 188 W HA -0.244 4.416 4.660 -0.000 0.000 0.304 188 W C 1.937 178.437 176.519 -0.031 0.000 1.212 188 W CA 1.614 58.943 57.345 -0.026 0.000 1.264 188 W CB -0.267 29.171 29.460 -0.037 0.000 1.142 188 W HN 0.208 nan 8.180 nan 0.000 0.512 189 C N 1.420 120.816 119.300 0.160 0.000 2.626 189 C HA 0.125 4.585 4.460 -0.000 0.000 0.266 189 C C 1.045 176.012 174.990 -0.037 0.000 1.317 189 C CA -0.313 58.757 59.018 0.087 0.000 1.716 189 C CB -1.422 26.406 27.740 0.147 0.000 1.819 189 C HN 0.134 nan 8.230 nan 0.000 0.578 190 Q N 1.350 121.102 119.800 -0.081 0.000 2.474 190 Q HA 0.073 4.413 4.340 -0.000 0.000 0.256 190 Q C -1.182 174.748 176.000 -0.117 0.000 1.048 190 Q CA -0.524 55.220 55.803 -0.098 0.000 0.922 190 Q CB 0.153 28.828 28.738 -0.106 0.000 1.288 190 Q HN 0.188 nan 8.270 nan 0.000 0.484 191 P HA -0.117 nan 4.420 nan 0.000 0.215 191 P C 0.019 177.253 177.300 -0.111 0.000 1.153 191 P CA 1.373 64.419 63.100 -0.089 0.000 0.853 191 P CB 0.305 31.966 31.700 -0.064 0.000 0.788 192 D N -1.046 119.292 120.400 -0.103 0.000 2.462 192 D HA 0.065 4.705 4.640 -0.000 0.000 0.249 192 D C 1.075 177.306 176.300 -0.115 0.000 1.117 192 D CA -0.456 53.481 54.000 -0.106 0.000 0.900 192 D CB 0.519 41.277 40.800 -0.069 0.000 1.039 192 D HN 0.026 nan 8.370 nan 0.000 0.516 193 R N 2.506 122.892 120.500 -0.190 0.000 2.189 193 R HA 0.053 4.393 4.340 -0.000 0.000 0.218 193 R C 1.422 177.675 176.300 -0.078 0.000 1.074 193 R CA 0.942 56.922 56.100 -0.200 0.000 0.991 193 R CB -0.072 29.952 30.300 -0.459 0.000 0.883 193 R HN 0.193 nan 8.270 nan 0.000 0.457 194 A N 1.957 124.728 122.820 -0.081 0.000 1.897 194 A HA -0.126 4.194 4.320 -0.000 0.000 0.215 194 A C 2.124 179.759 177.584 0.086 0.000 1.181 194 A CA 1.447 53.494 52.037 0.017 0.000 0.620 194 A CB -0.317 18.657 19.000 -0.044 0.000 0.821 194 A HN 0.279 nan 8.150 nan 0.000 0.443 195 K N 0.559 120.974 120.400 0.024 0.000 2.057 195 K HA -0.016 4.304 4.320 -0.000 0.000 0.207 195 K C 1.940 178.573 176.600 0.055 0.000 1.049 195 K CA 1.873 58.176 56.287 0.026 0.000 0.931 195 K CB -0.636 31.859 32.500 -0.009 0.000 0.714 195 K HN 0.302 nan 8.250 nan 0.000 0.440 196 A N 0.608 123.461 122.820 0.055 0.000 1.898 196 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 196 A C 2.251 179.948 177.584 0.188 0.000 1.181 196 A CA 1.355 53.431 52.037 0.065 0.000 0.620 196 A CB -1.229 17.769 19.000 -0.003 0.000 0.819 196 A HN 0.688 nan 8.150 nan 0.000 0.442 197 W N 1.785 123.110 121.300 0.041 0.000 2.317 197 W HA -0.275 4.385 4.660 -0.000 0.000 0.318 197 W C 2.253 178.851 176.519 0.131 0.000 1.227 197 W CA 3.023 60.435 57.345 0.111 0.000 1.269 197 W CB -0.520 28.972 29.460 0.053 0.000 1.155 197 W HN 0.502 nan 8.180 nan 0.000 0.484 198 T N -1.563 113.009 114.554 0.031 0.000 2.857 198 T HA -0.169 4.180 4.350 -0.000 0.000 0.266 198 T C 1.286 175.936 174.700 -0.083 0.000 1.048 198 T CA 1.534 63.571 62.100 -0.106 0.000 1.139 198 T CB -0.732 68.148 68.868 0.020 0.000 0.874 198 T HN -0.088 nan 8.240 nan 0.000 0.455 199 D N 0.393 120.799 120.400 0.009 0.000 2.133 199 D HA -0.030 4.610 4.640 -0.000 0.000 0.195 199 D C 0.831 177.177 176.300 0.077 0.000 0.997 199 D CA 0.696 54.720 54.000 0.040 0.000 0.840 199 D CB -0.269 40.570 40.800 0.066 0.000 0.947 199 D HN 0.624 nan 8.370 nan 0.000 0.452 203 K N 0.284 120.614 120.400 -0.118 0.000 2.425 203 K HA 0.254 4.574 4.320 -0.000 0.000 0.201 203 K C 0.795 177.344 176.600 -0.084 0.000 1.128 203 K CA 0.667 56.913 56.287 -0.068 0.000 1.000 203 K CB 1.651 34.138 32.500 -0.020 0.000 0.961 203 K HN 0.262 nan 8.250 nan 0.000 0.555 204 G N 3.017 111.700 108.800 -0.195 0.000 2.155 204 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.257 204 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.257 204 G C -0.050 175.004 174.900 0.257 0.000 0.983 204 G CA 0.606 45.608 45.100 -0.163 0.000 0.676 204 G HN 0.295 nan 8.290 nan 0.000 0.528 205 K N 0.024 120.578 120.400 0.258 0.000 2.310 205 K HA 0.562 4.882 4.320 -0.000 0.000 0.290 205 K C -0.639 176.226 176.600 0.440 0.000 1.077 205 K CA -0.838 55.620 56.287 0.285 0.000 0.922 205 K CB 0.040 32.625 32.500 0.141 0.000 1.057 205 K HN 0.059 nan 8.250 nan 0.000 0.479 206 F N 5.856 125.938 119.950 0.221 0.000 2.450 206 F HA 0.441 4.968 4.527 -0.000 0.000 0.332 206 F C -1.964 173.826 175.800 -0.018 0.000 1.093 206 F CA -2.387 55.625 58.000 0.020 0.000 1.003 206 F CB 0.931 39.793 39.000 -0.230 0.000 1.151 206 F HN 0.567 nan 8.300 nan 0.000 0.474 207 P HA 0.040 nan 4.420 nan 0.000 0.266 207 P C 0.425 177.617 177.300 -0.179 0.000 1.193 207 P CA -0.066 62.790 63.100 -0.408 0.000 0.770 207 P CB 0.695 32.082 31.700 -0.522 0.000 0.836 208 V N 1.687 121.559 119.914 -0.070 0.000 2.341 208 V HA 0.056 4.176 4.120 -0.000 0.000 0.240 208 V C 1.688 177.784 176.094 0.003 0.000 1.035 208 V CA 2.018 64.321 62.300 0.005 0.000 1.033 208 V CB -1.029 30.799 31.823 0.008 0.000 0.678 208 V HN 0.794 nan 8.190 nan 0.000 0.464 209 G N 0.377 109.163 108.800 -0.023 0.000 4.486 209 G HA2 0.462 4.422 3.960 -0.000 0.000 0.306 209 G HA3 0.462 4.422 3.960 -0.000 0.000 0.306 209 G C 0.400 175.283 174.900 -0.028 0.000 1.331 209 G CA 0.250 45.342 45.100 -0.012 0.000 1.113 209 G HN 0.517 nan 8.290 nan 0.000 0.594 210 G N 0.611 109.380 108.800 -0.052 0.000 2.364 210 G HA2 0.428 4.388 3.960 -0.000 0.000 0.267 210 G HA3 0.428 4.388 3.960 -0.000 0.000 0.267 210 G C 0.073 174.960 174.900 -0.023 0.000 1.233 210 G CA 0.057 45.112 45.100 -0.075 0.000 0.885 210 G HN 0.289 nan 8.290 nan 0.000 0.490 211 S N 0.591 116.282 115.700 -0.015 0.000 2.690 211 S HA 0.595 5.065 4.470 -0.000 0.000 0.291 211 S C -0.012 174.601 174.600 0.021 0.000 1.138 211 S CA -0.414 57.790 58.200 0.007 0.000 1.013 211 S CB 1.261 64.465 63.200 0.006 0.000 1.053 211 S HN 0.468 nan 8.310 nan 0.000 0.539 212 I N 1.541 122.131 120.570 0.033 0.000 2.433 212 I HA 0.424 4.594 4.170 -0.000 0.000 0.292 212 I C 0.023 176.169 176.117 0.047 0.000 1.001 212 I CA -0.604 60.727 61.300 0.050 0.000 1.119 212 I CB 1.264 39.292 38.000 0.046 0.000 1.289 212 I HN 0.761 nan 8.210 nan 0.000 0.438 213 C N 2.130 121.470 119.300 0.068 0.000 2.710 213 C HA 0.512 4.972 4.460 -0.000 0.000 0.367 213 C C 0.196 175.219 174.990 0.055 0.000 1.315 213 C CA -0.953 58.100 59.018 0.058 0.000 1.764 213 C CB 1.421 29.198 27.740 0.063 0.000 2.182 213 C HN 0.689 nan 8.230 nan 0.000 0.491 214 D N 2.631 123.054 120.400 0.039 0.000 2.586 214 D HA 0.148 4.788 4.640 -0.000 0.000 0.234 214 D C -0.171 176.135 176.300 0.010 0.000 1.132 214 D CA 1.135 55.144 54.000 0.015 0.000 0.860 214 D CB 0.152 40.960 40.800 0.014 0.000 1.159 214 D HN 0.835 nan 8.370 nan 0.000 0.490 215 N N 2.421 121.075 118.700 -0.076 0.000 2.610 215 N HA 0.328 5.068 4.740 -0.000 0.000 0.264 215 N C -2.732 172.562 175.510 -0.361 0.000 1.348 215 N CA -1.201 51.699 53.050 -0.251 0.000 0.819 215 N CB 2.000 40.331 38.487 -0.262 0.000 1.521 215 N HN -0.001 nan 8.380 nan 0.000 0.497 216 P HA 0.217 nan 4.420 nan 0.000 0.262 216 P C 1.215 178.270 177.300 -0.407 0.000 1.304 216 P CA -0.107 62.703 63.100 -0.482 0.000 0.859 216 P CB 0.433 31.777 31.700 -0.593 0.000 1.310 217 V N 1.163 120.833 119.914 -0.406 0.000 2.287 217 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 217 V C 2.637 178.654 176.094 -0.127 0.000 1.053 217 V CA 2.343 64.503 62.300 -0.233 0.000 1.027 217 V CB -1.534 30.202 31.823 -0.145 0.000 0.646 217 V HN 0.171 nan 8.190 nan 0.000 0.447 218 A N -0.292 122.461 122.820 -0.112 0.000 1.917 218 A HA -0.334 3.986 4.320 -0.000 0.000 0.219 218 A C 2.310 179.846 177.584 -0.080 0.000 1.182 218 A CA 2.365 54.357 52.037 -0.074 0.000 0.633 218 A CB -0.561 18.399 19.000 -0.066 0.000 0.819 218 A HN 0.695 nan 8.150 nan 0.000 0.448 219 E N -0.422 119.717 120.200 -0.103 0.000 2.072 219 E HA -0.161 4.189 4.350 -0.000 0.000 0.190 219 E C 2.030 178.580 176.600 -0.084 0.000 0.982 219 E CA 1.778 58.122 56.400 -0.092 0.000 0.803 219 E CB -0.232 29.413 29.700 -0.092 0.000 0.755 219 E HN 0.715 nan 8.360 nan 0.000 0.453 220 T N -2.136 112.376 114.554 -0.070 0.000 2.951 220 T HA -0.048 4.302 4.350 -0.000 0.000 0.268 220 T C 1.883 176.603 174.700 0.032 0.000 1.073 220 T CA 1.365 63.465 62.100 -0.000 0.000 1.134 220 T CB -0.426 68.468 68.868 0.044 0.000 0.884 220 T HN 0.020 nan 8.240 nan 0.000 0.479 221 T N 2.125 116.679 114.554 -0.001 0.000 2.701 221 T HA -0.058 4.292 4.350 -0.000 0.000 0.263 221 T C 2.407 177.077 174.700 -0.050 0.000 1.040 221 T CA 1.519 63.631 62.100 0.021 0.000 1.147 221 T CB -0.627 68.251 68.868 0.017 0.000 0.865 221 T HN 0.438 nan 8.240 nan 0.000 0.426 222 S N 1.265 116.909 115.700 -0.093 0.000 2.370 222 S HA -0.060 4.410 4.470 -0.000 0.000 0.226 222 S C 1.969 176.397 174.600 -0.288 0.000 1.033 222 S CA 0.763 58.873 58.200 -0.149 0.000 1.011 222 S CB -0.469 62.657 63.200 -0.123 0.000 0.852 222 S HN 0.133 nan 8.310 nan 0.000 0.457 223 L N 1.591 122.596 121.223 -0.363 0.000 1.989 223 L HA -0.045 4.295 4.340 -0.000 0.000 0.211 223 L C 2.674 178.736 176.870 -1.346 0.000 1.071 223 L CA 2.020 56.375 54.840 -0.808 0.000 0.749 223 L CB -1.840 39.846 42.059 -0.622 0.000 0.890 223 L HN 0.394 nan 8.230 nan 0.000 0.431 224 G N -1.285 107.094 108.800 -0.702 0.000 2.469 224 G HA2 -0.337 3.623 3.960 -0.000 0.000 0.219 224 G HA3 -0.337 3.623 3.960 -0.000 0.000 0.219 224 G C 1.570 176.113 174.900 -0.594 0.000 1.150 224 G CA 0.946 45.649 45.100 -0.662 0.000 0.763 224 G HN 0.512 nan 8.290 nan 0.000 0.561 225 E N -0.065 119.923 120.200 -0.353 0.000 2.072 225 E HA -0.206 4.144 4.350 -0.000 0.000 0.191 225 E C 2.386 178.811 176.600 -0.293 0.000 0.985 225 E CA 1.219 57.478 56.400 -0.235 0.000 0.801 225 E CB -0.264 29.352 29.700 -0.140 0.000 0.750 225 E HN 0.620 nan 8.360 nan 0.000 0.452 226 Q N -0.560 119.008 119.800 -0.388 0.000 2.170 226 Q HA -0.165 4.175 4.340 -0.000 0.000 0.203 226 Q C 1.507 177.384 176.000 -0.205 0.000 0.976 226 Q CA 1.367 57.001 55.803 -0.283 0.000 0.858 226 Q CB -0.091 28.469 28.738 -0.297 0.000 0.907 226 Q HN 0.314 nan 8.270 nan 0.000 0.433 227 F N -0.532 119.097 119.950 -0.535 0.000 2.699 227 F HA 0.217 4.744 4.527 -0.000 0.000 0.298 227 F C 1.732 177.144 175.800 -0.647 0.000 1.154 227 F CA 0.877 58.424 58.000 -0.756 0.000 1.457 227 F CB -0.428 37.691 39.000 -1.467 0.000 1.106 227 F HN 0.277 nan 8.300 nan 0.000 0.585 228 G N -0.433 108.193 108.800 -0.291 0.000 2.132 228 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.234 228 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.234 228 G C -0.061 174.883 174.900 0.073 0.000 0.989 228 G CA -0.560 44.485 45.100 -0.091 0.000 0.676 228 G HN 0.077 nan 8.290 nan 0.000 0.522 229 F N 1.953 121.867 119.950 -0.061 0.000 2.438 229 F HA 0.351 4.878 4.527 -0.000 0.000 0.360 229 F C 1.265 177.050 175.800 -0.026 0.000 1.118 229 F CA -1.426 56.537 58.000 -0.061 0.000 1.164 229 F CB 0.599 39.526 39.000 -0.121 0.000 1.131 229 F HN 0.212 nan 8.300 nan 0.000 0.527 230 N N 0.607 119.410 118.700 0.172 0.000 2.280 230 N HA 0.251 4.991 4.740 -0.000 0.000 0.192 230 N C 0.443 176.008 175.510 0.093 0.000 1.109 230 N CA 0.196 53.304 53.050 0.098 0.000 0.855 230 N CB 0.640 39.163 38.487 0.061 0.000 0.974 230 N HN 0.553 nan 8.380 nan 0.000 0.482 231 G N -0.956 107.911 108.800 0.113 0.000 2.677 231 G HA2 0.554 4.514 3.960 -0.000 0.000 0.291 231 G HA3 0.554 4.514 3.960 -0.000 0.000 0.291 231 G C -1.564 173.412 174.900 0.126 0.000 1.435 231 G CA -0.499 44.660 45.100 0.099 0.000 0.826 231 G HN 0.236 nan 8.290 nan 0.000 0.491 232 T N -0.686 113.963 114.554 0.159 0.000 2.893 232 T HA 0.835 5.185 4.350 -0.000 0.000 0.291 232 T C -3.008 171.813 174.700 0.202 0.000 1.028 232 T CA -1.813 60.408 62.100 0.203 0.000 0.995 232 T CB 2.740 71.774 68.868 0.277 0.000 1.051 232 T HN 0.448 nan 8.240 nan 0.000 0.470 233 P HA 0.404 nan 4.420 nan 0.000 0.282 233 P C -0.779 176.578 177.300 0.096 0.000 1.249 233 P CA -0.323 62.896 63.100 0.198 0.000 0.806 233 P CB 0.804 32.633 31.700 0.214 0.000 0.984 234 T N 2.972 117.563 114.554 0.061 0.000 2.770 234 T HA 0.433 4.783 4.350 -0.000 0.000 0.283 234 T C 0.091 174.702 174.700 -0.149 0.000 0.988 234 T CA -0.296 61.692 62.100 -0.185 0.000 0.957 234 T CB 0.339 68.847 68.868 -0.600 0.000 0.930 234 T HN 0.121 nan 8.240 nan 0.000 0.443 235 L N 3.459 124.550 121.223 -0.220 0.000 2.357 235 L HA 0.628 4.968 4.340 -0.000 0.000 0.273 235 L C -0.262 176.277 176.870 -0.551 0.000 1.080 235 L CA -0.418 54.250 54.840 -0.287 0.000 0.803 235 L CB 1.400 43.248 42.059 -0.351 0.000 1.174 235 L HN 0.366 nan 8.230 nan 0.000 0.443 236 V N 3.018 122.672 119.914 -0.433 0.000 2.483 236 V HA 0.459 4.579 4.120 -0.000 0.000 0.297 236 V C -0.567 175.362 176.094 -0.275 0.000 1.027 236 V CA -0.587 61.518 62.300 -0.325 0.000 0.855 236 V CB 1.318 33.159 31.823 0.030 0.000 0.995 236 V HN 0.365 nan 8.190 nan 0.000 0.424 237 F N 4.888 124.903 119.950 0.109 0.000 2.450 237 F HA 0.523 5.050 4.527 -0.000 0.000 0.328 237 F C -1.342 174.513 175.800 0.092 0.000 1.068 237 F CA -2.509 55.556 58.000 0.108 0.000 1.007 237 F CB 0.734 39.782 39.000 0.080 0.000 1.251 237 F HN 0.287 nan 8.300 nan 0.000 0.492 238 P HA -0.146 nan 4.420 nan 0.000 0.221 238 P C 0.699 178.079 177.300 0.133 0.000 1.145 238 P CA 1.288 64.496 63.100 0.178 0.000 0.795 238 P CB 0.003 31.798 31.700 0.158 0.000 0.775 239 N N -1.263 117.527 118.700 0.150 0.000 2.398 239 N HA 0.061 4.801 4.740 -0.000 0.000 0.188 239 N C 1.265 176.830 175.510 0.092 0.000 1.122 239 N CA 0.818 53.928 53.050 0.100 0.000 0.866 239 N CB -0.917 37.619 38.487 0.082 0.000 0.970 239 N HN 0.173 nan 8.380 nan 0.000 0.462 240 G N -0.042 108.825 108.800 0.111 0.000 2.175 240 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.244 240 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.244 240 G C 0.028 174.976 174.900 0.079 0.000 0.982 240 G CA 0.083 45.221 45.100 0.064 0.000 0.641 240 G HN 0.492 nan 8.290 nan 0.000 0.527 241 R N 0.598 121.192 120.500 0.157 0.000 2.583 241 R HA 0.643 4.983 4.340 -0.000 0.000 0.268 241 R C 0.452 176.859 176.300 0.178 0.000 1.101 241 R CA 0.476 56.686 56.100 0.182 0.000 1.180 241 R CB 0.526 30.964 30.300 0.229 0.000 1.128 241 R HN 0.507 nan 8.270 nan 0.000 0.568 242 T N -2.303 112.310 114.554 0.100 0.000 2.887 242 T HA 0.375 4.725 4.350 -0.000 0.000 0.292 242 T C -0.813 173.890 174.700 0.004 0.000 1.087 242 T CA -1.005 61.028 62.100 -0.113 0.000 1.009 242 T CB 2.272 71.019 68.868 -0.203 0.000 1.203 242 T HN 0.579 nan 8.240 nan 0.000 0.518 243 Q N 0.545 120.271 119.800 -0.125 0.000 2.285 243 Q HA 0.536 4.876 4.340 -0.000 0.000 0.269 243 Q C -1.455 174.483 176.000 -0.102 0.000 1.030 243 Q CA -0.617 55.186 55.803 0.000 0.000 0.788 243 Q CB 1.934 30.770 28.738 0.164 0.000 1.266 243 Q HN 0.787 nan 8.270 nan 0.000 0.438 244 S N 1.975 117.626 115.700 -0.081 0.000 2.499 244 S HA 0.741 5.211 4.470 -0.000 0.000 0.275 244 S C 0.016 174.576 174.600 -0.066 0.000 1.257 244 S CA 0.239 58.386 58.200 -0.089 0.000 1.050 244 S CB 1.039 64.198 63.200 -0.068 0.000 0.937 244 S HN 1.019 nan 8.310 nan 0.000 0.490 245 G N 1.765 110.538 108.800 -0.046 0.000 2.692 245 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.686 245 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.686 245 G C -0.702 174.208 174.900 0.017 0.000 1.243 245 G CA -0.563 44.513 45.100 -0.040 0.000 0.782 245 G HN 0.954 nan 8.290 nan 0.000 0.625 246 Y N -0.050 120.249 120.300 -0.002 0.000 2.260 246 Y HA 0.803 5.353 4.550 0.000 0.000 0.339 246 Y C 0.580 176.483 175.900 0.006 0.000 1.317 246 Y CA -0.245 57.855 58.100 0.000 0.000 1.514 246 Y CB 1.087 39.546 38.460 -0.001 0.000 1.382 246 Y HN 0.784 nan 8.280 nan 0.000 0.581 247 S N 2.237 117.962 115.700 0.041 0.000 2.570 247 S HA 0.542 5.012 4.470 -0.000 0.000 0.286 247 S C -2.710 172.026 174.600 0.226 0.000 1.099 247 S CA -1.324 56.841 58.200 -0.059 0.000 0.913 247 S CB 1.973 65.179 63.200 0.011 0.000 1.085 247 S HN 0.647 nan 8.310 nan 0.000 0.480 251 Q N 0.763 120.584 119.800 0.035 0.000 2.061 251 Q HA -0.099 4.241 4.340 -0.000 0.000 0.204 251 Q C 2.149 178.172 176.000 0.039 0.000 0.984 251 Q CA 1.862 57.681 55.803 0.026 0.000 0.846 251 Q CB -0.433 28.315 28.738 0.016 0.000 0.902 251 Q HN 0.316 nan 8.270 nan 0.000 0.421 252 L N 1.030 122.291 121.223 0.063 0.000 2.013 252 L HA -0.276 4.064 4.340 -0.000 0.000 0.212 252 L C 2.107 179.044 176.870 0.112 0.000 1.073 252 L CA 2.159 57.057 54.840 0.096 0.000 0.753 252 L CB -0.587 41.530 42.059 0.096 0.000 0.890 252 L HN 0.311 nan 8.230 nan 0.000 0.432 253 E N -1.030 119.230 120.200 0.099 0.000 2.077 253 E HA -0.228 4.122 4.350 -0.000 0.000 0.193 253 E C 1.988 178.618 176.600 0.049 0.000 0.989 253 E CA 1.194 57.651 56.400 0.094 0.000 0.800 253 E CB -0.020 29.728 29.700 0.081 0.000 0.746 253 E HN 0.553 nan 8.360 nan 0.000 0.452 254 E N 0.430 120.644 120.200 0.025 0.000 2.058 254 E HA -0.198 4.152 4.350 -0.000 0.000 0.194 254 E C 2.244 178.815 176.600 -0.049 0.000 0.997 254 E CA 0.994 57.390 56.400 -0.007 0.000 0.801 254 E CB -0.236 29.460 29.700 -0.008 0.000 0.746 254 E HN 0.436 nan 8.360 nan 0.000 0.450 255 I N 0.823 121.358 120.570 -0.058 0.000 2.202 255 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 255 I C 2.487 178.409 176.117 -0.324 0.000 1.091 255 I CA 0.828 62.029 61.300 -0.166 0.000 1.368 255 I CB -0.224 37.714 38.000 -0.103 0.000 1.058 255 I HN 0.019 nan 8.210 nan 0.000 0.410 256 I N 0.191 120.675 120.570 -0.145 0.000 2.208 256 I HA -0.323 3.847 4.170 -0.000 0.000 0.245 256 I C 2.787 178.850 176.117 -0.089 0.000 1.097 256 I CA 1.373 62.624 61.300 -0.082 0.000 1.363 256 I CB -0.389 37.717 38.000 0.178 0.000 1.051 256 I HN 0.171 nan 8.210 nan 0.000 0.413 257 R N 1.156 121.628 120.500 -0.047 0.000 2.081 257 R HA -0.176 4.163 4.340 -0.000 0.000 0.235 257 R C 2.217 178.478 176.300 -0.064 0.000 1.131 257 R CA 1.496 57.579 56.100 -0.029 0.000 0.960 257 R CB -0.031 30.264 30.300 -0.009 0.000 0.856 257 R HN 0.280 nan 8.270 nan 0.000 0.436 258 K N -0.254 120.081 120.400 -0.108 0.000 2.283 258 K HA -0.035 4.285 4.320 -0.000 0.000 0.202 258 K C 0.943 177.460 176.600 -0.138 0.000 1.048 258 K CA 0.846 57.067 56.287 -0.111 0.000 0.948 258 K CB 0.103 32.532 32.500 -0.118 0.000 0.742 258 K HN 0.230 nan 8.250 nan 0.000 0.458 259 N N 0.355 118.920 118.700 -0.226 0.000 2.214 259 N HA 0.016 4.755 4.740 -0.000 0.000 0.214 259 N C 0.787 176.277 175.510 -0.033 0.000 1.132 259 N CA 0.104 53.031 53.050 -0.204 0.000 0.856 259 N CB 0.798 38.978 38.487 -0.512 0.000 1.020 259 N HN 0.143 nan 8.380 nan 0.000 0.509 260 Q N 0.366 120.160 119.800 -0.010 0.000 2.170 260 Q HA 0.014 4.353 4.340 -0.000 0.000 0.203 260 Q C 0.399 176.426 176.000 0.045 0.000 0.976 260 Q CA 1.281 57.112 55.803 0.047 0.000 0.858 260 Q CB 0.275 29.036 28.738 0.038 0.000 0.907 260 Q HN 0.439 nan 8.270 nan 0.000 0.433 261 Q N -0.322 119.490 119.800 0.021 0.000 2.451 261 Q HA 0.550 4.890 4.340 -0.000 0.000 0.281 261 Q C -0.747 175.262 176.000 0.015 0.000 1.099 261 Q CA -0.403 55.413 55.803 0.022 0.000 0.806 261 Q CB 3.008 31.756 28.738 0.017 0.000 1.419 261 Q HN -0.016 nan 8.270 nan 0.000 0.427 262 E N 0.000 120.212 120.200 0.019 0.000 2.725 262 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 262 E CA 0.000 56.409 56.400 0.015 0.000 0.976 262 E CB 0.000 29.704 29.700 0.007 0.000 0.812 262 E HN 0.000 nan 8.360 nan 0.000 0.440