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 2if9_1_A DATA FIRST_RESID 129 DATA SEQUENCE GSKVEDPKDF PSELLSFLSH AVFSNRTLAC FAIYTTKEKA ALLYKKIMEK DATA SEQUENCE YSVTFISRHN SYNHNILFFL TPHRHRVSAI NNYAQKLCTF SFLICKGVNK DATA SEQUENCE EYLMYSALTR DPFSVIEESL PGGLKEHDFN PE 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 129 G HA2 0.000 nan 3.960 nan 0.000 0.244 129 G HA3 0.000 3.970 3.960 0.016 0.000 0.244 129 G C 0.000 174.902 174.900 0.003 0.000 0.946 129 G CA 0.000 45.103 45.100 0.006 0.000 0.502 130 S N 0.404 116.104 115.700 0.001 0.000 2.557 130 S HA -0.374 4.106 4.470 0.016 0.000 0.240 130 S C 1.890 176.475 174.600 -0.024 0.000 1.210 130 S CA 1.960 60.157 58.200 -0.006 0.000 2.526 130 S CB -1.089 62.118 63.200 0.012 0.000 1.373 130 S HN 0.562 nan 8.310 nan 0.000 0.497 131 K N 1.010 121.402 120.400 -0.014 0.000 2.160 131 K HA -0.040 4.290 4.320 0.016 0.000 0.206 131 K C 1.881 178.464 176.600 -0.028 0.000 1.047 131 K CA 1.828 58.105 56.287 -0.017 0.000 0.930 131 K CB -0.302 32.194 32.500 -0.008 0.000 0.720 131 K HN 0.496 nan 8.250 nan 0.000 0.450 132 V N 0.494 120.391 119.914 -0.027 0.000 2.992 132 V HA -0.076 4.054 4.120 0.016 0.000 0.250 132 V C 1.534 177.601 176.094 -0.044 0.000 1.090 132 V CA 1.316 63.599 62.300 -0.030 0.000 1.101 132 V CB 0.029 31.841 31.823 -0.020 0.000 0.743 132 V HN 0.249 nan 8.190 nan 0.000 0.468 133 E N -0.945 119.223 120.200 -0.053 0.000 2.290 133 E HA 0.055 4.414 4.350 0.016 0.000 0.199 133 E C 0.057 176.568 176.600 -0.148 0.000 0.912 133 E CA -0.033 56.325 56.400 -0.070 0.000 0.924 133 E CB 0.386 30.062 29.700 -0.040 0.000 0.901 133 E HN 0.444 nan 8.360 nan 0.000 0.487 134 D N 2.213 122.504 120.400 -0.182 0.000 2.304 134 D HA 0.139 4.789 4.640 0.016 0.000 0.250 134 D C -2.352 173.727 176.300 -0.369 0.000 1.107 134 D CA -1.527 52.252 54.000 -0.368 0.000 0.885 134 D CB 0.863 41.541 40.800 -0.203 0.000 1.192 134 D HN -0.115 nan 8.370 nan 0.000 0.436 135 P HA -0.014 nan 4.420 nan 0.000 0.262 135 P C 0.679 177.920 177.300 -0.100 0.000 1.182 135 P CA -0.052 62.860 63.100 -0.313 0.000 0.761 135 P CB 0.779 32.225 31.700 -0.423 0.000 0.795 136 K N 1.689 122.092 120.400 0.004 0.000 2.400 136 K HA 0.030 4.359 4.320 0.016 0.000 0.194 136 K C 0.216 176.889 176.600 0.122 0.000 1.033 136 K CA 0.878 57.193 56.287 0.046 0.000 1.021 136 K CB 0.301 32.814 32.500 0.022 0.000 0.808 136 K HN 0.540 nan 8.250 nan 0.000 0.505 137 D N -2.007 118.509 120.400 0.192 0.000 2.725 137 D HA 0.123 4.773 4.640 0.016 0.000 0.292 137 D C -1.043 175.465 176.300 0.347 0.000 1.288 137 D CA -0.615 53.554 54.000 0.282 0.000 0.784 137 D CB 0.508 41.423 40.800 0.193 0.000 1.308 137 D HN -0.231 nan 8.370 nan 0.000 0.429 138 F N 0.868 120.906 119.950 0.147 0.000 2.589 138 F HA 0.201 4.735 4.527 0.011 0.000 0.352 138 F C -1.253 174.496 175.800 -0.085 0.000 1.168 138 F CA -0.457 57.466 58.000 -0.128 0.000 1.353 138 F CB 0.131 39.081 39.000 -0.084 0.000 1.116 138 F HN 0.054 nan 8.300 nan 0.000 0.608 139 P HA -0.022 nan 4.420 nan 0.000 0.267 139 P C -0.011 177.376 177.300 0.144 0.000 1.201 139 P CA 0.338 63.521 63.100 0.139 0.000 0.775 139 P CB 0.627 32.501 31.700 0.289 0.000 0.854 140 S N 0.839 116.603 115.700 0.106 0.000 2.414 140 S HA -0.104 4.375 4.470 0.016 0.000 0.227 140 S C 1.309 175.918 174.600 0.015 0.000 1.022 140 S CA 0.928 59.153 58.200 0.042 0.000 0.958 140 S CB -0.629 62.582 63.200 0.018 0.000 0.797 140 S HN 0.544 nan 8.310 nan 0.000 0.493 141 E N 1.383 121.628 120.200 0.075 0.000 2.339 141 E HA -0.151 4.209 4.350 0.016 0.000 0.201 141 E C 0.995 177.584 176.600 -0.018 0.000 1.015 141 E CA 0.978 57.422 56.400 0.074 0.000 0.841 141 E CB -0.283 29.543 29.700 0.209 0.000 0.754 141 E HN 0.503 nan 8.360 nan 0.000 0.508 142 L N -0.880 120.321 121.223 -0.036 0.000 3.086 142 L HA 0.232 4.582 4.340 0.016 0.000 0.274 142 L C 1.306 178.031 176.870 -0.242 0.000 1.184 142 L CA -0.205 54.532 54.840 -0.172 0.000 1.002 142 L CB 0.130 42.183 42.059 -0.009 0.000 1.383 142 L HN 0.006 nan 8.230 nan 0.000 0.582 143 L N 0.541 121.680 121.223 -0.140 0.000 2.261 143 L HA -0.161 4.188 4.340 0.016 0.000 0.216 143 L C 2.481 179.333 176.870 -0.030 0.000 1.114 143 L CA 1.713 56.545 54.840 -0.014 0.000 0.777 143 L CB -0.377 41.676 42.059 -0.009 0.000 0.910 143 L HN 0.525 nan 8.230 nan 0.000 0.440 144 S N -1.544 113.954 115.700 -0.336 0.000 2.524 144 S HA 0.026 4.505 4.470 0.016 0.000 0.216 144 S C 1.311 175.761 174.600 -0.250 0.000 0.987 144 S CA -0.161 57.873 58.200 -0.276 0.000 0.909 144 S CB -0.235 62.776 63.200 -0.315 0.000 0.781 144 S HN 0.270 nan 8.310 nan 0.000 0.521 145 F N 2.194 122.080 119.950 -0.107 0.000 2.811 145 F HA 0.502 5.040 4.527 0.018 0.000 0.301 145 F C 0.655 176.319 175.800 -0.228 0.000 1.151 145 F CA -0.930 56.975 58.000 -0.159 0.000 1.412 145 F CB -0.672 38.221 39.000 -0.179 0.000 1.113 145 F HN 0.143 nan 8.300 nan 0.000 0.579 146 L N -0.997 120.112 121.223 -0.191 0.000 2.333 146 L HA 0.474 4.824 4.340 0.016 0.000 0.269 146 L C 0.364 176.861 176.870 -0.621 0.000 1.010 146 L CA -1.044 53.556 54.840 -0.399 0.000 0.818 146 L CB 1.855 43.627 42.059 -0.477 0.000 1.306 146 L HN -0.217 nan 8.230 nan 0.000 0.430 147 S N -0.354 115.041 115.700 -0.508 0.000 2.499 147 S HA 0.290 4.770 4.470 0.016 0.000 0.279 147 S C 0.239 174.557 174.600 -0.471 0.000 1.219 147 S CA -0.541 57.398 58.200 -0.436 0.000 1.062 147 S CB 0.317 63.378 63.200 -0.231 0.000 0.978 147 S HN 0.598 nan 8.310 nan 0.000 0.489 148 H N 3.105 122.147 119.070 -0.047 0.000 2.505 148 H HA 0.350 4.917 4.556 0.018 0.000 0.289 148 H C 0.365 175.677 175.328 -0.027 0.000 1.052 148 H CA 0.075 56.102 56.048 -0.035 0.000 1.156 148 H CB -0.088 29.654 29.762 -0.033 0.000 1.507 148 H HN 0.601 nan 8.280 nan 0.000 0.548 149 A N 1.909 124.750 122.820 0.035 0.000 2.444 149 A HA 0.342 4.672 4.320 0.016 0.000 0.332 149 A C 1.469 179.074 177.584 0.035 0.000 1.430 149 A CA -0.463 51.597 52.037 0.039 0.000 0.975 149 A CB -0.066 18.964 19.000 0.050 0.000 1.147 149 A HN 0.212 nan 8.150 nan 0.000 0.524 150 V N -0.434 119.475 119.914 -0.008 0.000 3.235 150 V HA 0.119 4.248 4.120 0.016 0.000 0.259 150 V C 1.044 177.203 176.094 0.109 0.000 1.133 150 V CA 0.942 63.242 62.300 -0.000 0.000 1.128 150 V CB -0.874 30.896 31.823 -0.088 0.000 0.757 150 V HN 0.603 nan 8.190 nan 0.000 0.469 151 F N 1.481 121.473 119.950 0.070 0.000 2.765 151 F HA 0.459 4.995 4.527 0.016 0.000 0.302 151 F C 1.587 177.421 175.800 0.056 0.000 1.111 151 F CA -0.626 57.411 58.000 0.062 0.000 1.359 151 F CB -0.586 38.446 39.000 0.053 0.000 1.097 151 F HN 0.204 nan 8.300 nan 0.000 0.577 152 S N 0.650 116.487 115.700 0.229 0.000 2.563 152 S HA -0.040 4.440 4.470 0.016 0.000 0.284 152 S C 1.360 176.034 174.600 0.124 0.000 1.331 152 S CA -0.189 58.097 58.200 0.143 0.000 1.047 152 S CB 0.437 63.694 63.200 0.094 0.000 0.859 152 S HN 0.254 nan 8.310 nan 0.000 0.514 153 N N 1.884 120.637 118.700 0.088 0.000 2.353 153 N HA 0.046 4.796 4.740 0.016 0.000 0.185 153 N C 0.464 176.013 175.510 0.065 0.000 1.098 153 N CA 0.074 53.168 53.050 0.073 0.000 0.872 153 N CB -0.227 38.291 38.487 0.051 0.000 0.970 153 N HN 0.612 nan 8.380 nan 0.000 0.467 154 R N 1.622 122.157 120.500 0.059 0.000 2.570 154 R HA 0.028 4.377 4.340 0.016 0.000 0.277 154 R C -0.129 176.208 176.300 0.061 0.000 1.039 154 R CA 0.293 56.419 56.100 0.042 0.000 1.065 154 R CB 0.344 30.656 30.300 0.020 0.000 0.964 154 R HN 0.012 nan 8.270 nan 0.000 0.428 155 T N 2.287 116.875 114.554 0.056 0.000 2.943 155 T HA 0.604 4.963 4.350 0.016 0.000 0.284 155 T C 0.066 174.791 174.700 0.041 0.000 1.015 155 T CA -0.952 61.204 62.100 0.092 0.000 1.042 155 T CB 1.247 70.167 68.868 0.086 0.000 1.055 155 T HN 0.414 nan 8.240 nan 0.000 0.500 156 L N 0.220 121.482 121.223 0.065 0.000 2.415 156 L HA 0.698 5.048 4.340 0.016 0.000 0.256 156 L C 0.272 177.116 176.870 -0.043 0.000 1.010 156 L CA -1.475 53.277 54.840 -0.147 0.000 0.826 156 L CB 2.163 43.897 42.059 -0.541 0.000 1.405 156 L HN 0.862 nan 8.230 nan 0.000 0.410 157 A N 0.048 122.793 122.820 -0.125 0.000 2.571 157 A HA 0.330 4.660 4.320 0.016 0.000 0.274 157 A C -0.210 177.306 177.584 -0.114 0.000 1.196 157 A CA -0.114 51.931 52.037 0.013 0.000 0.957 157 A CB 0.085 19.106 19.000 0.035 0.000 1.150 157 A HN 0.528 nan 8.150 nan 0.000 0.539 158 C N 0.173 119.220 119.300 -0.422 0.000 2.397 158 C HA 0.810 5.280 4.460 0.016 0.000 0.325 158 C C -1.206 173.275 174.990 -0.848 0.000 1.201 158 C CA -0.873 57.856 59.018 -0.482 0.000 1.377 158 C CB -0.498 27.064 27.740 -0.296 0.000 2.038 158 C HN 0.387 nan 8.230 nan 0.000 0.457 159 F N 3.212 122.717 119.950 -0.741 0.000 2.631 159 F HA 0.840 5.375 4.527 0.013 0.000 0.328 159 F C 0.402 175.715 175.800 -0.812 0.000 1.067 159 F CA -0.564 56.978 58.000 -0.763 0.000 0.969 159 F CB 1.687 40.203 39.000 -0.806 0.000 1.332 159 F HN 0.683 nan 8.300 nan 0.000 0.490 160 A N 1.437 124.159 122.820 -0.163 0.000 2.449 160 A HA 0.856 5.186 4.320 0.016 0.000 0.302 160 A C -1.523 176.350 177.584 0.481 0.000 1.048 160 A CA -0.538 51.583 52.037 0.138 0.000 0.708 160 A CB 1.319 20.393 19.000 0.124 0.000 1.274 160 A HN 0.706 nan 8.150 nan 0.000 0.410 161 I N 1.718 122.642 120.570 0.591 0.000 2.466 161 I HA 0.310 4.490 4.170 0.016 0.000 0.289 161 I C -1.585 174.721 176.117 0.315 0.000 1.026 161 I CA -0.588 61.007 61.300 0.492 0.000 1.078 161 I CB 1.973 40.198 38.000 0.375 0.000 1.249 161 I HN 0.728 nan 8.210 nan 0.000 0.429 162 Y N 6.349 126.509 120.300 -0.234 0.000 2.328 162 Y HA 0.657 5.214 4.550 0.012 0.000 0.337 162 Y C -0.189 175.390 175.900 -0.535 0.000 0.966 162 Y CA -0.419 57.380 58.100 -0.502 0.000 1.136 162 Y CB 1.402 39.179 38.460 -1.139 0.000 1.170 162 Y HN 0.591 nan 8.280 nan 0.000 0.470 163 T N 2.626 116.766 114.554 -0.690 0.000 2.661 163 T HA 0.364 4.724 4.350 0.016 0.000 0.305 163 T C -0.945 173.316 174.700 -0.732 0.000 1.441 163 T CA -0.217 61.119 62.100 -1.273 0.000 0.999 163 T CB 0.532 68.984 68.868 -0.694 0.000 1.650 163 T HN 0.652 nan 8.240 nan 0.000 0.489 164 T N 1.023 115.252 114.554 -0.542 0.000 2.900 164 T HA 0.301 4.661 4.350 0.016 0.000 0.307 164 T C 1.299 176.034 174.700 0.059 0.000 1.065 164 T CA -0.274 61.842 62.100 0.026 0.000 1.105 164 T CB 0.393 69.314 68.868 0.089 0.000 0.979 164 T HN 0.670 nan 8.240 nan 0.000 0.544 165 K N 0.922 121.417 120.400 0.158 0.000 2.160 165 K HA -0.159 4.171 4.320 0.016 0.000 0.206 165 K C 2.405 179.050 176.600 0.075 0.000 1.047 165 K CA 1.796 58.152 56.287 0.115 0.000 0.930 165 K CB -0.028 32.540 32.500 0.113 0.000 0.720 165 K HN 0.801 nan 8.250 nan 0.000 0.450 166 E N 1.178 121.427 120.200 0.083 0.000 2.086 166 E HA -0.119 4.241 4.350 0.016 0.000 0.190 166 E C 1.616 178.248 176.600 0.054 0.000 0.975 166 E CA 0.839 57.288 56.400 0.081 0.000 0.813 166 E CB -0.150 29.624 29.700 0.123 0.000 0.768 166 E HN 0.221 nan 8.360 nan 0.000 0.457 167 K N 1.229 121.627 120.400 -0.004 0.000 2.026 167 K HA -0.015 4.315 4.320 0.016 0.000 0.208 167 K C 2.345 178.910 176.600 -0.057 0.000 1.048 167 K CA 1.373 57.602 56.287 -0.095 0.000 0.929 167 K CB -0.284 32.050 32.500 -0.277 0.000 0.713 167 K HN 0.166 nan 8.250 nan 0.000 0.439 168 A N 1.492 124.289 122.820 -0.038 0.000 1.978 168 A HA -0.174 4.155 4.320 0.016 0.000 0.220 168 A C 2.317 179.938 177.584 0.062 0.000 1.170 168 A CA 1.944 53.994 52.037 0.021 0.000 0.636 168 A CB -0.635 18.392 19.000 0.045 0.000 0.810 168 A HN 0.367 nan 8.150 nan 0.000 0.448 169 A N -0.407 122.442 122.820 0.048 0.000 1.873 169 A HA 0.025 4.355 4.320 0.016 0.000 0.215 169 A C 2.170 179.810 177.584 0.094 0.000 1.186 169 A CA 1.355 53.430 52.037 0.062 0.000 0.616 169 A CB -0.574 18.452 19.000 0.043 0.000 0.823 169 A HN 0.451 nan 8.150 nan 0.000 0.442 170 L N -0.604 120.654 121.223 0.058 0.000 2.012 170 L HA -0.201 4.149 4.340 0.016 0.000 0.210 170 L C 2.547 179.440 176.870 0.038 0.000 1.073 170 L CA 1.311 56.176 54.840 0.041 0.000 0.748 170 L CB -0.451 41.617 42.059 0.016 0.000 0.891 170 L HN 0.381 nan 8.230 nan 0.000 0.431 171 L N -1.947 119.293 121.223 0.030 0.000 2.191 171 L HA -0.258 4.092 4.340 0.016 0.000 0.212 171 L C 2.493 179.392 176.870 0.049 0.000 1.103 171 L CA 0.878 55.729 54.840 0.017 0.000 0.769 171 L CB -0.677 41.386 42.059 0.005 0.000 0.908 171 L HN 0.227 nan 8.230 nan 0.000 0.438 172 Y N 1.220 121.501 120.300 -0.032 0.000 2.081 172 Y HA -0.322 4.237 4.550 0.015 0.000 0.280 172 Y C 2.532 178.395 175.900 -0.061 0.000 1.163 172 Y CA 1.665 59.742 58.100 -0.039 0.000 1.135 172 Y CB -0.149 38.298 38.460 -0.022 0.000 0.970 172 Y HN 0.010 nan 8.280 nan 0.000 0.498 173 K N -0.320 120.026 120.400 -0.089 0.000 1.984 173 K HA -0.144 4.186 4.320 0.016 0.000 0.209 173 K C 1.983 178.500 176.600 -0.139 0.000 1.046 173 K CA 1.513 57.701 56.287 -0.166 0.000 0.934 173 K CB -0.121 32.353 32.500 -0.042 0.000 0.717 173 K HN 0.094 nan 8.250 nan 0.000 0.438 174 K N 0.783 121.148 120.400 -0.058 0.000 2.283 174 K HA -0.039 4.290 4.320 0.016 0.000 0.202 174 K C 1.976 178.575 176.600 -0.002 0.000 1.048 174 K CA 0.816 57.098 56.287 -0.008 0.000 0.948 174 K CB -0.150 32.372 32.500 0.037 0.000 0.742 174 K HN 0.180 nan 8.250 nan 0.000 0.458 175 I N 0.717 121.242 120.570 -0.076 0.000 2.277 175 I HA -0.130 4.050 4.170 0.016 0.000 0.243 175 I C 2.391 178.341 176.117 -0.279 0.000 1.094 175 I CA 0.701 61.890 61.300 -0.184 0.000 1.393 175 I CB -0.709 37.033 38.000 -0.429 0.000 1.078 175 I HN 0.169 nan 8.210 nan 0.000 0.417 176 M N 1.107 120.524 119.600 -0.305 0.000 2.255 176 M HA -0.319 4.171 4.480 0.016 0.000 0.260 176 M C 2.224 178.401 176.300 -0.206 0.000 1.069 176 M CA 2.235 57.366 55.300 -0.283 0.000 1.089 176 M CB -0.213 32.169 32.600 -0.362 0.000 1.269 176 M HN 0.166 nan 8.290 nan 0.000 0.434 177 E N -0.121 119.965 120.200 -0.191 0.000 2.033 177 E HA -0.295 4.065 4.350 0.016 0.000 0.199 177 E C 1.942 178.406 176.600 -0.226 0.000 1.011 177 E CA 1.848 58.149 56.400 -0.165 0.000 0.815 177 E CB -0.304 29.318 29.700 -0.130 0.000 0.755 177 E HN 0.317 nan 8.360 nan 0.000 0.451 178 K N 0.368 120.567 120.400 -0.335 0.000 2.089 178 K HA -0.195 4.135 4.320 0.016 0.000 0.210 178 K C 1.159 177.331 176.600 -0.713 0.000 1.048 178 K CA 1.590 57.487 56.287 -0.650 0.000 0.926 178 K CB -0.233 31.572 32.500 -1.158 0.000 0.714 178 K HN 0.212 nan 8.250 nan 0.000 0.448 179 Y N -0.023 120.085 120.300 -0.319 0.000 2.481 179 Y HA 0.312 4.871 4.550 0.016 0.000 0.247 179 Y C 0.096 175.902 175.900 -0.158 0.000 1.151 179 Y CA 0.059 57.993 58.100 -0.277 0.000 1.238 179 Y CB 0.277 38.485 38.460 -0.420 0.000 1.179 179 Y HN -0.060 nan 8.280 nan 0.000 0.524 180 S N 0.290 115.967 115.700 -0.039 0.000 3.559 180 S HA -0.159 4.321 4.470 0.016 0.000 0.369 180 S C 0.274 174.878 174.600 0.006 0.000 0.987 180 S CA 0.334 58.523 58.200 -0.018 0.000 1.187 180 S CB -2.504 60.709 63.200 0.022 0.000 0.914 180 S HN 0.385 nan 8.310 nan 0.000 0.480 181 V N -0.097 119.810 119.914 -0.011 0.000 2.720 181 V HA 0.213 4.343 4.120 0.016 0.000 0.307 181 V C 1.785 177.911 176.094 0.053 0.000 1.071 181 V CA 0.620 62.941 62.300 0.035 0.000 1.199 181 V CB 0.436 32.268 31.823 0.016 0.000 0.900 181 V HN 0.792 nan 8.190 nan 0.000 0.494 182 T N 1.185 115.793 114.554 0.091 0.000 2.867 182 T HA 0.053 4.413 4.350 0.016 0.000 0.268 182 T C 0.194 175.010 174.700 0.194 0.000 1.057 182 T CA 1.373 63.534 62.100 0.101 0.000 1.136 182 T CB -0.304 68.606 68.868 0.070 0.000 0.874 182 T HN 1.006 nan 8.240 nan 0.000 0.466 183 F N -0.484 119.482 119.950 0.027 0.000 2.650 183 F HA 0.680 5.216 4.527 0.015 0.000 0.310 183 F C -1.979 173.909 175.800 0.146 0.000 1.112 183 F CA -1.741 56.300 58.000 0.068 0.000 0.986 183 F CB 1.773 40.801 39.000 0.047 0.000 1.285 183 F HN 0.105 nan 8.300 nan 0.000 0.440 184 I N 4.095 124.361 120.570 -0.507 0.000 2.752 184 I HA 0.721 4.901 4.170 0.016 0.000 0.295 184 I C -1.582 174.407 176.117 -0.214 0.000 1.219 184 I CA -0.164 61.060 61.300 -0.128 0.000 1.030 184 I CB 2.165 40.131 38.000 -0.057 0.000 1.259 184 I HN 0.708 nan 8.210 nan 0.000 0.423 185 S N 6.224 122.071 115.700 0.244 0.000 2.564 185 S HA 0.708 5.188 4.470 0.016 0.000 0.274 185 S C -0.953 173.690 174.600 0.071 0.000 1.124 185 S CA -0.926 57.374 58.200 0.167 0.000 0.869 185 S CB 2.186 65.678 63.200 0.487 0.000 1.105 185 S HN 0.802 nan 8.310 nan 0.000 0.472 186 R N 0.699 121.014 120.500 -0.308 0.000 2.621 186 R HA 0.596 4.946 4.340 0.016 0.000 0.292 186 R C -1.793 174.269 176.300 -0.395 0.000 0.969 186 R CA -0.448 55.504 56.100 -0.247 0.000 0.887 186 R CB 1.184 31.304 30.300 -0.301 0.000 1.180 186 R HN 0.949 nan 8.270 nan 0.000 0.450 187 H N 1.265 120.379 119.070 0.074 0.000 2.600 187 H HA 0.308 4.874 4.556 0.016 0.000 0.357 187 H C -0.605 174.795 175.328 0.120 0.000 1.106 187 H CA -0.950 55.142 56.048 0.074 0.000 1.193 187 H CB 1.546 31.341 29.762 0.054 0.000 1.594 187 H HN 0.485 nan 8.280 nan 0.000 0.526 188 N N 1.402 120.231 118.700 0.216 0.000 2.454 188 N HA 0.039 4.789 4.740 0.016 0.000 0.260 188 N C -0.395 175.274 175.510 0.265 0.000 1.218 188 N CA 0.199 53.358 53.050 0.182 0.000 0.904 188 N CB 0.922 39.462 38.487 0.087 0.000 1.065 188 N HN 0.630 nan 8.380 nan 0.000 0.462 189 S N 2.651 118.525 115.700 0.290 0.000 2.539 189 S HA 0.357 4.837 4.470 0.016 0.000 0.235 189 S C -0.028 174.720 174.600 0.247 0.000 1.326 189 S CA -0.603 57.770 58.200 0.289 0.000 1.183 189 S CB 0.269 63.812 63.200 0.571 0.000 1.073 189 S HN 0.611 nan 8.310 nan 0.000 0.480 190 Y N 2.178 122.512 120.300 0.058 0.000 2.800 190 Y HA -0.434 4.126 4.550 0.016 0.000 0.472 190 Y C 1.848 177.732 175.900 -0.026 0.000 1.131 190 Y CA 2.238 60.332 58.100 -0.010 0.000 2.768 190 Y CB -1.513 36.938 38.460 -0.015 0.000 1.151 190 Y HN 0.784 nan 8.280 nan 0.000 0.615 191 N N 0.677 119.427 118.700 0.083 0.000 2.236 191 N HA 0.048 4.798 4.740 0.016 0.000 0.196 191 N C -0.041 175.342 175.510 -0.211 0.000 1.114 191 N CA 0.840 53.809 53.050 -0.134 0.000 0.859 191 N CB -0.087 38.245 38.487 -0.259 0.000 0.982 191 N HN 0.634 nan 8.380 nan 0.000 0.493 192 H N -0.300 118.930 119.070 0.266 0.000 3.117 192 H HA 0.505 5.072 4.556 0.018 0.000 0.288 192 H C -0.498 174.996 175.328 0.277 0.000 1.604 192 H CA -0.563 55.648 56.048 0.272 0.000 1.488 192 H CB 0.589 30.555 29.762 0.341 0.000 1.813 192 H HN -0.022 nan 8.280 nan 0.000 0.817 193 N N -0.352 118.599 118.700 0.418 0.000 2.265 193 N HA 0.428 5.177 4.740 0.016 0.000 0.300 193 N C -0.931 174.804 175.510 0.374 0.000 1.148 193 N CA -0.521 52.722 53.050 0.321 0.000 0.772 193 N CB 2.117 40.716 38.487 0.187 0.000 1.434 193 N HN 0.353 nan 8.380 nan 0.000 0.481 194 I N 1.273 122.055 120.570 0.354 0.000 2.465 194 I HA 0.382 4.562 4.170 0.016 0.000 0.291 194 I C -0.666 175.692 176.117 0.402 0.000 1.014 194 I CA -0.607 60.912 61.300 0.365 0.000 1.093 194 I CB 1.826 39.998 38.000 0.286 0.000 1.267 194 I HN 0.164 nan 8.210 nan 0.000 0.431 195 L N 6.244 127.724 121.223 0.429 0.000 2.287 195 L HA 0.455 4.805 4.340 0.016 0.000 0.287 195 L C -1.087 176.158 176.870 0.625 0.000 1.022 195 L CA -0.499 54.639 54.840 0.497 0.000 0.814 195 L CB 1.335 43.667 42.059 0.456 0.000 1.217 195 L HN 0.440 nan 8.230 nan 0.000 0.420 196 F N 6.072 126.318 119.950 0.494 0.000 2.467 196 F HA 0.672 5.208 4.527 0.015 0.000 0.336 196 F C -0.881 175.239 175.800 0.534 0.000 1.123 196 F CA -0.892 57.360 58.000 0.420 0.000 0.964 196 F CB 1.020 40.304 39.000 0.474 0.000 1.136 196 F HN 0.262 nan 8.300 nan 0.000 0.447 197 F N 4.471 124.236 119.950 -0.308 0.000 2.662 197 F HA 0.837 5.373 4.527 0.015 0.000 0.312 197 F C -2.360 173.270 175.800 -0.283 0.000 1.113 197 F CA -1.627 56.256 58.000 -0.195 0.000 0.951 197 F CB 1.405 40.389 39.000 -0.027 0.000 1.344 197 F HN 0.301 nan 8.300 nan 0.000 0.462 198 L N 1.762 123.051 121.223 0.110 0.000 2.385 198 L HA 0.710 5.060 4.340 0.016 0.000 0.273 198 L C -0.481 176.476 176.870 0.145 0.000 0.990 198 L CA -0.686 54.183 54.840 0.048 0.000 0.821 198 L CB 2.717 44.783 42.059 0.012 0.000 1.279 198 L HN 0.960 nan 8.230 nan 0.000 0.412 199 T N -1.661 112.971 114.554 0.130 0.000 2.888 199 T HA 0.463 4.823 4.350 0.016 0.000 0.284 199 T C -1.964 172.765 174.700 0.049 0.000 1.017 199 T CA -1.878 60.283 62.100 0.101 0.000 1.022 199 T CB 1.893 70.836 68.868 0.125 0.000 1.013 199 T HN 0.395 nan 8.240 nan 0.000 0.465 200 P HA -0.002 nan 4.420 nan 0.000 0.229 200 P C 0.250 177.624 177.300 0.123 0.000 1.160 200 P CA 0.893 64.032 63.100 0.066 0.000 0.777 200 P CB -0.055 31.708 31.700 0.104 0.000 0.814 201 H N -2.023 117.107 119.070 0.100 0.000 2.864 201 H HA 0.565 5.131 4.556 0.016 0.000 0.354 201 H C -0.052 175.308 175.328 0.053 0.000 1.208 201 H CA -1.180 54.886 56.048 0.029 0.000 1.191 201 H CB 0.944 30.679 29.762 -0.045 0.000 1.889 201 H HN -0.254 nan 8.280 nan 0.000 0.574 202 R N -0.383 120.176 120.500 0.098 0.000 2.652 202 R HA 0.362 4.711 4.340 0.016 0.000 0.271 202 R C -0.662 175.629 176.300 -0.014 0.000 1.129 202 R CA -0.147 56.011 56.100 0.096 0.000 1.200 202 R CB 0.346 30.690 30.300 0.072 0.000 1.146 202 R HN 0.666 nan 8.270 nan 0.000 0.581 203 H N -0.639 118.563 119.070 0.220 0.000 3.129 203 H HA 0.212 4.778 4.556 0.016 0.000 0.342 203 H C -0.953 174.553 175.328 0.298 0.000 1.092 203 H CA -0.731 55.432 56.048 0.192 0.000 1.310 203 H CB 1.221 30.973 29.762 -0.018 0.000 1.932 203 H HN 0.296 nan 8.280 nan 0.000 0.507 204 R N 1.587 122.259 120.500 0.287 0.000 2.640 204 R HA 0.010 4.360 4.340 0.016 0.000 0.270 204 R C 0.684 177.163 176.300 0.298 0.000 1.024 204 R CA 0.034 56.286 56.100 0.254 0.000 1.085 204 R CB 0.765 31.167 30.300 0.170 0.000 0.963 204 R HN 0.409 nan 8.270 nan 0.000 0.426 205 V N 2.136 122.267 119.914 0.361 0.000 2.343 205 V HA -0.287 3.843 4.120 0.016 0.000 0.247 205 V C 2.419 178.630 176.094 0.196 0.000 1.051 205 V CA 2.312 64.861 62.300 0.414 0.000 1.036 205 V CB -0.547 31.479 31.823 0.338 0.000 0.654 205 V HN 0.971 nan 8.190 nan 0.000 0.451 206 S N 1.318 117.135 115.700 0.195 0.000 2.370 206 S HA -0.239 4.241 4.470 0.016 0.000 0.226 206 S C 2.118 176.798 174.600 0.133 0.000 1.033 206 S CA 1.576 59.886 58.200 0.183 0.000 1.011 206 S CB -0.661 62.671 63.200 0.220 0.000 0.852 206 S HN 0.604 nan 8.310 nan 0.000 0.457 207 A N 2.751 125.639 122.820 0.114 0.000 1.851 207 A HA -0.015 4.315 4.320 0.016 0.000 0.216 207 A C 2.311 179.930 177.584 0.059 0.000 1.195 207 A CA 1.819 53.920 52.037 0.106 0.000 0.622 207 A CB -0.900 18.184 19.000 0.140 0.000 0.831 207 A HN 0.545 nan 8.150 nan 0.000 0.444 208 I N 0.564 121.038 120.570 -0.160 0.000 2.286 208 I HA -0.209 3.970 4.170 0.016 0.000 0.248 208 I C 2.222 178.349 176.117 0.016 0.000 1.115 208 I CA 1.926 63.056 61.300 -0.283 0.000 1.392 208 I CB -1.931 35.563 38.000 -0.842 0.000 1.065 208 I HN 0.477 nan 8.210 nan 0.000 0.418 209 N N 2.009 120.733 118.700 0.040 0.000 2.043 209 N HA -0.267 4.483 4.740 0.016 0.000 0.193 209 N C 1.648 177.216 175.510 0.097 0.000 1.037 209 N CA 2.181 55.287 53.050 0.094 0.000 0.851 209 N CB -0.466 38.088 38.487 0.111 0.000 1.027 209 N HN 0.429 nan 8.380 nan 0.000 0.422 210 N N -1.213 117.556 118.700 0.115 0.000 2.069 210 N HA -0.263 4.487 4.740 0.016 0.000 0.191 210 N C 1.886 177.459 175.510 0.104 0.000 1.031 210 N CA 1.379 54.492 53.050 0.105 0.000 0.852 210 N CB -0.544 38.012 38.487 0.116 0.000 1.018 210 N HN 0.418 nan 8.380 nan 0.000 0.423 211 Y N 0.258 120.590 120.300 0.053 0.000 2.315 211 Y HA -0.104 4.455 4.550 0.016 0.000 0.288 211 Y C 2.119 178.027 175.900 0.013 0.000 1.154 211 Y CA 1.543 59.667 58.100 0.041 0.000 1.229 211 Y CB -0.470 38.052 38.460 0.103 0.000 0.980 211 Y HN 0.255 nan 8.280 nan 0.000 0.540 212 A N -0.347 122.458 122.820 -0.024 0.000 1.935 212 A HA -0.078 4.252 4.320 0.016 0.000 0.214 212 A C 2.052 179.539 177.584 -0.163 0.000 1.178 212 A CA 0.996 52.956 52.037 -0.127 0.000 0.640 212 A CB -0.345 18.664 19.000 0.015 0.000 0.825 212 A HN 0.477 nan 8.150 nan 0.000 0.447 213 Q N 0.811 120.556 119.800 -0.091 0.000 2.079 213 Q HA -0.206 4.144 4.340 0.016 0.000 0.200 213 Q C 1.995 177.926 176.000 -0.115 0.000 0.974 213 Q CA 1.981 57.731 55.803 -0.088 0.000 0.840 213 Q CB -0.421 28.301 28.738 -0.027 0.000 0.898 213 Q HN 0.916 nan 8.270 nan 0.000 0.430 214 K N 0.544 120.872 120.400 -0.120 0.000 1.965 214 K HA -0.149 4.181 4.320 0.016 0.000 0.214 214 K C 1.956 178.459 176.600 -0.162 0.000 1.046 214 K CA 0.757 56.972 56.287 -0.119 0.000 0.944 214 K CB -0.952 31.486 32.500 -0.104 0.000 0.726 214 K HN -0.123 nan 8.250 nan 0.000 0.441 215 L N 1.116 122.174 121.223 -0.275 0.000 2.270 215 L HA -0.275 4.075 4.340 0.016 0.000 0.250 215 L C 0.737 177.523 176.870 -0.140 0.000 1.104 215 L CA 1.755 56.442 54.840 -0.254 0.000 0.833 215 L CB -0.839 41.008 42.059 -0.353 0.000 0.963 215 L HN 0.556 nan 8.230 nan 0.000 0.432 216 C N -1.069 118.135 119.300 -0.160 0.000 2.350 216 C HA 0.437 4.907 4.460 0.016 0.000 0.348 216 C C 1.511 176.394 174.990 -0.178 0.000 1.260 216 C CA 0.012 58.962 59.018 -0.113 0.000 1.966 216 C CB 0.715 28.353 27.740 -0.170 0.000 2.380 216 C HN 0.713 nan 8.230 nan 0.000 0.535 217 T N -1.469 113.071 114.554 -0.022 0.000 3.092 217 T HA 0.101 4.461 4.350 0.016 0.000 0.258 217 T C 0.739 175.463 174.700 0.040 0.000 1.031 217 T CA -0.006 62.089 62.100 -0.008 0.000 0.925 217 T CB -0.301 68.599 68.868 0.052 0.000 1.036 217 T HN 0.686 nan 8.240 nan 0.000 0.544 218 F N 0.863 120.795 119.950 -0.029 0.000 2.383 218 F HA 0.566 5.103 4.527 0.017 0.000 0.287 218 F C 1.063 176.864 175.800 0.002 0.000 1.069 218 F CA -0.623 57.369 58.000 -0.013 0.000 1.402 218 F CB -0.434 38.561 39.000 -0.008 0.000 1.116 218 F HN 0.037 nan 8.300 nan 0.000 0.549 219 S N 0.422 115.988 115.700 -0.224 0.000 2.496 219 S HA 0.444 4.923 4.470 0.016 0.000 0.260 219 S C -0.617 173.972 174.600 -0.019 0.000 1.122 219 S CA -0.413 57.782 58.200 -0.009 0.000 1.019 219 S CB 0.125 63.344 63.200 0.032 0.000 1.226 219 S HN 0.279 nan 8.310 nan 0.000 0.502 220 F N 1.204 121.041 119.950 -0.189 0.000 2.375 220 F HA 0.811 5.345 4.527 0.013 0.000 0.333 220 F C -0.767 174.887 175.800 -0.243 0.000 1.104 220 F CA -1.073 56.802 58.000 -0.209 0.000 1.149 220 F CB 0.262 39.107 39.000 -0.259 0.000 1.190 220 F HN 0.305 nan 8.300 nan 0.000 0.533 221 L N 4.959 125.975 121.223 -0.345 0.000 2.562 221 L HA 0.580 4.930 4.340 0.016 0.000 0.266 221 L C -1.791 175.008 176.870 -0.118 0.000 0.949 221 L CA -0.495 54.093 54.840 -0.418 0.000 0.879 221 L CB 1.538 43.410 42.059 -0.311 0.000 1.278 221 L HN 0.744 nan 8.230 nan 0.000 0.404 222 I N 4.748 125.283 120.570 -0.059 0.000 2.362 222 I HA 0.404 4.584 4.170 0.016 0.000 0.289 222 I C -0.592 175.706 176.117 0.302 0.000 0.994 222 I CA -0.257 61.142 61.300 0.166 0.000 1.158 222 I CB 1.673 39.836 38.000 0.272 0.000 1.315 222 I HN 0.547 nan 8.210 nan 0.000 0.451 223 C N 7.069 126.552 119.300 0.304 0.000 2.340 223 C HA 0.663 5.133 4.460 0.016 0.000 0.323 223 C C -0.446 174.723 174.990 0.298 0.000 1.260 223 C CA -0.517 58.698 59.018 0.328 0.000 1.464 223 C CB -0.074 27.797 27.740 0.217 0.000 2.156 223 C HN 0.839 nan 8.230 nan 0.000 0.476 224 K N 3.431 123.989 120.400 0.263 0.000 2.422 224 K HA 0.597 4.927 4.320 0.016 0.000 0.251 224 K C 0.218 176.813 176.600 -0.008 0.000 0.933 224 K CA -0.330 56.002 56.287 0.076 0.000 0.798 224 K CB 1.884 34.321 32.500 -0.105 0.000 1.238 224 K HN 0.916 nan 8.250 nan 0.000 0.428 225 G N 0.943 109.699 108.800 -0.073 0.000 2.414 225 G HA2 0.173 4.143 3.960 0.016 0.000 0.236 225 G HA3 0.173 4.143 3.960 0.016 0.000 0.236 225 G C -0.472 174.212 174.900 -0.359 0.000 1.293 225 G CA -0.288 44.597 45.100 -0.359 0.000 0.869 225 G HN 0.288 nan 8.290 nan 0.000 0.556 226 V N 3.387 123.052 119.914 -0.415 0.000 2.370 226 V HA 0.162 4.291 4.120 0.016 0.000 0.283 226 V C 0.566 176.532 176.094 -0.214 0.000 1.023 226 V CA -0.822 61.322 62.300 -0.260 0.000 0.857 226 V CB 1.506 33.238 31.823 -0.150 0.000 0.985 226 V HN 0.762 nan 8.190 nan 0.000 0.443 227 N N 2.807 121.415 118.700 -0.154 0.000 2.305 227 N HA 0.042 4.792 4.740 0.016 0.000 0.179 227 N C 0.404 175.879 175.510 -0.059 0.000 1.019 227 N CA 0.836 53.822 53.050 -0.107 0.000 0.869 227 N CB 0.230 38.660 38.487 -0.094 0.000 1.000 227 N HN 0.462 nan 8.380 nan 0.000 0.431 228 K N 1.894 122.275 120.400 -0.031 0.000 2.423 228 K HA 0.232 4.562 4.320 0.016 0.000 0.234 228 K C 0.269 176.768 176.600 -0.168 0.000 1.051 228 K CA -0.129 56.116 56.287 -0.070 0.000 1.021 228 K CB 1.364 33.850 32.500 -0.023 0.000 1.474 228 K HN 0.058 nan 8.250 nan 0.000 0.474 229 E N 0.346 120.484 120.200 -0.103 0.000 2.058 229 E HA -0.225 4.134 4.350 0.016 0.000 0.194 229 E C 1.501 177.857 176.600 -0.406 0.000 0.997 229 E CA 1.583 57.977 56.400 -0.011 0.000 0.801 229 E CB -0.239 29.602 29.700 0.236 0.000 0.746 229 E HN 0.594 nan 8.360 nan 0.000 0.450 230 Y N 0.580 120.307 120.300 -0.955 0.000 2.337 230 Y HA 0.006 4.566 4.550 0.017 0.000 0.293 230 Y C 1.630 177.049 175.900 -0.801 0.000 1.123 230 Y CA 0.935 58.178 58.100 -1.429 0.000 1.201 230 Y CB 0.034 37.644 38.460 -1.416 0.000 1.011 230 Y HN -0.049 nan 8.280 nan 0.000 0.545 231 L N -0.678 120.008 121.223 -0.895 0.000 2.072 231 L HA -0.172 4.178 4.340 0.016 0.000 0.205 231 L C 2.485 178.551 176.870 -1.341 0.000 1.079 231 L CA 1.300 55.448 54.840 -1.153 0.000 0.752 231 L CB -0.546 40.800 42.059 -1.190 0.000 0.906 231 L HN 0.325 nan 8.230 nan 0.000 0.436 232 M N -0.323 118.602 119.600 -1.125 0.000 2.082 232 M HA -0.317 4.173 4.480 0.016 0.000 0.258 232 M C 2.308 178.119 176.300 -0.816 0.000 1.071 232 M CA 2.071 56.938 55.300 -0.723 0.000 1.103 232 M CB -0.777 31.660 32.600 -0.271 0.000 1.307 232 M HN 0.190 nan 8.290 nan 0.000 0.409 233 Y N -0.520 119.083 120.300 -1.162 0.000 2.128 233 Y HA -0.235 4.324 4.550 0.016 0.000 0.284 233 Y C 2.652 178.069 175.900 -0.805 0.000 1.154 233 Y CA 2.407 59.755 58.100 -1.254 0.000 1.149 233 Y CB -0.788 36.981 38.460 -1.152 0.000 0.976 233 Y HN 0.423 nan 8.280 nan 0.000 0.505 234 S N -0.233 114.986 115.700 -0.802 0.000 2.428 234 S HA -0.098 4.382 4.470 0.016 0.000 0.230 234 S C 2.143 176.414 174.600 -0.549 0.000 1.014 234 S CA 0.893 58.680 58.200 -0.688 0.000 0.957 234 S CB -0.693 61.968 63.200 -0.899 0.000 0.784 234 S HN 0.619 nan 8.310 nan 0.000 0.499 235 A N 1.425 123.907 122.820 -0.562 0.000 1.898 235 A HA 0.153 4.482 4.320 0.016 0.000 0.216 235 A C 2.010 179.379 177.584 -0.359 0.000 1.181 235 A CA 1.033 52.878 52.037 -0.320 0.000 0.620 235 A CB -0.761 18.131 19.000 -0.179 0.000 0.819 235 A HN 0.556 nan 8.150 nan 0.000 0.442 236 L N 0.413 121.209 121.223 -0.712 0.000 2.549 236 L HA -0.114 4.236 4.340 0.016 0.000 0.230 236 L C 2.439 178.906 176.870 -0.672 0.000 1.162 236 L CA 1.443 55.697 54.840 -0.977 0.000 0.834 236 L CB -0.380 40.775 42.059 -1.508 0.000 0.947 236 L HN 0.708 nan 8.230 nan 0.000 0.452 237 T N -4.351 109.937 114.554 -0.443 0.000 3.001 237 T HA 0.131 4.490 4.350 0.016 0.000 0.251 237 T C 0.967 175.626 174.700 -0.069 0.000 1.040 237 T CA -0.331 61.648 62.100 -0.201 0.000 0.985 237 T CB 0.298 69.011 68.868 -0.257 0.000 1.011 237 T HN 0.108 nan 8.240 nan 0.000 0.509 238 R N 2.705 123.175 120.500 -0.049 0.000 2.604 238 R HA 0.365 4.714 4.340 0.016 0.000 0.287 238 R C -0.528 175.785 176.300 0.021 0.000 0.970 238 R CA -0.811 55.284 56.100 -0.008 0.000 0.946 238 R CB 0.988 31.274 30.300 -0.022 0.000 1.127 238 R HN 0.496 nan 8.270 nan 0.000 0.473 239 D N 4.048 124.415 120.400 -0.056 0.000 2.443 239 D HA -0.010 4.639 4.640 0.016 0.000 0.239 239 D C -1.589 174.555 176.300 -0.260 0.000 1.136 239 D CA -0.928 52.969 54.000 -0.171 0.000 0.879 239 D CB 1.122 41.840 40.800 -0.136 0.000 1.195 239 D HN 0.308 nan 8.370 nan 0.000 0.443 240 P HA 0.165 nan 4.420 nan 0.000 0.255 240 P C -0.782 175.878 177.300 -1.067 0.000 1.427 240 P CA -0.191 62.390 63.100 -0.866 0.000 0.863 240 P CB -0.230 30.750 31.700 -1.200 0.000 1.444 241 F N -0.473 119.341 119.950 -0.227 0.000 2.613 241 F HA 0.708 5.244 4.527 0.015 0.000 0.342 241 F C 0.837 176.577 175.800 -0.100 0.000 1.066 241 F CA -0.946 56.950 58.000 -0.173 0.000 1.002 241 F CB 1.205 40.083 39.000 -0.203 0.000 1.319 241 F HN -0.239 nan 8.300 nan 0.000 0.495 242 S N -0.536 115.285 115.700 0.202 0.000 2.578 242 S HA 0.578 5.058 4.470 0.016 0.000 0.272 242 S C -2.055 172.682 174.600 0.229 0.000 1.145 242 S CA -0.847 57.438 58.200 0.142 0.000 0.835 242 S CB 0.949 64.184 63.200 0.059 0.000 1.104 242 S HN 0.469 nan 8.310 nan 0.000 0.458 243 V N 4.833 124.830 119.914 0.139 0.000 2.432 243 V HA 0.382 4.511 4.120 0.016 0.000 0.271 243 V C 1.264 177.322 176.094 -0.060 0.000 1.046 243 V CA -0.193 62.102 62.300 -0.007 0.000 0.945 243 V CB 0.510 32.330 31.823 -0.005 0.000 0.992 243 V HN 0.865 nan 8.190 nan 0.000 0.471 244 I N 3.068 123.556 120.570 -0.137 0.000 2.206 244 I HA 0.019 4.198 4.170 0.016 0.000 0.239 244 I C 0.935 176.957 176.117 -0.158 0.000 1.078 244 I CA 1.111 62.338 61.300 -0.123 0.000 1.367 244 I CB 0.257 38.179 38.000 -0.130 0.000 1.078 244 I HN 0.853 nan 8.210 nan 0.000 0.413 245 E N 0.742 120.785 120.200 -0.260 0.000 2.375 245 E HA 0.455 4.814 4.350 0.016 0.000 0.280 245 E C -1.431 175.032 176.600 -0.228 0.000 0.972 245 E CA -0.945 55.311 56.400 -0.240 0.000 0.782 245 E CB 1.657 31.156 29.700 -0.336 0.000 1.229 245 E HN 0.196 nan 8.360 nan 0.000 0.439 246 E N 0.795 120.971 120.200 -0.040 0.000 2.356 246 E HA 0.273 4.633 4.350 0.016 0.000 0.275 246 E C -0.016 176.604 176.600 0.034 0.000 0.904 246 E CA -0.799 55.599 56.400 -0.003 0.000 0.757 246 E CB 1.722 31.454 29.700 0.054 0.000 1.232 246 E HN 0.531 nan 8.360 nan 0.000 0.442 247 S N 1.588 117.226 115.700 -0.103 0.000 2.465 247 S HA -0.109 4.371 4.470 0.016 0.000 0.241 247 S C 0.674 175.279 174.600 0.008 0.000 1.000 247 S CA 0.596 58.747 58.200 -0.081 0.000 0.964 247 S CB -0.153 62.919 63.200 -0.214 0.000 0.763 247 S HN 0.399 nan 8.310 nan 0.000 0.512 248 L N 2.561 123.837 121.223 0.088 0.000 2.385 248 L HA 0.655 5.004 4.340 0.016 0.000 0.273 248 L C -2.795 174.230 176.870 0.258 0.000 0.990 248 L CA -2.263 52.727 54.840 0.249 0.000 0.821 248 L CB 2.198 44.546 42.059 0.482 0.000 1.279 248 L HN -0.065 nan 8.230 nan 0.000 0.412 249 P HA 0.408 nan 4.420 nan 0.000 0.305 249 P C -0.638 176.742 177.300 0.133 0.000 1.378 249 P CA -0.568 62.621 63.100 0.149 0.000 0.926 249 P CB 1.949 33.711 31.700 0.104 0.000 1.051 250 G N 2.213 111.094 108.800 0.135 0.000 3.428 250 G HA2 0.516 4.485 3.960 0.016 0.000 0.344 250 G HA3 0.516 4.485 3.960 0.016 0.000 0.344 250 G C 0.595 175.620 174.900 0.209 0.000 1.256 250 G CA -0.130 45.066 45.100 0.159 0.000 1.209 250 G HN 0.822 nan 8.290 nan 0.000 0.470 251 G N 0.634 109.616 108.800 0.305 0.000 2.749 251 G HA2 -0.202 3.768 3.960 0.016 0.000 0.242 251 G HA3 -0.202 3.768 3.960 0.016 0.000 0.242 251 G C -0.113 174.839 174.900 0.087 0.000 1.364 251 G CA -0.263 45.071 45.100 0.390 0.000 0.888 251 G HN 0.876 nan 8.290 nan 0.000 0.566 252 L N -0.003 121.123 121.223 -0.161 0.000 2.334 252 L HA 0.684 5.034 4.340 0.016 0.000 0.272 252 L C 0.605 177.442 176.870 -0.054 0.000 1.020 252 L CA -1.012 53.600 54.840 -0.379 0.000 0.812 252 L CB 1.772 43.281 42.059 -0.917 0.000 1.264 252 L HN 0.531 nan 8.230 nan 0.000 0.439 253 K N 0.502 120.825 120.400 -0.129 0.000 2.352 253 K HA 0.243 4.572 4.320 0.016 0.000 0.240 253 K C 0.462 177.023 176.600 -0.066 0.000 1.017 253 K CA -0.730 55.492 56.287 -0.108 0.000 0.851 253 K CB 2.201 34.410 32.500 -0.485 0.000 1.261 253 K HN 0.557 nan 8.250 nan 0.000 0.451 254 E N 0.868 120.994 120.200 -0.124 0.000 2.065 254 E HA -0.265 4.095 4.350 0.016 0.000 0.201 254 E C 1.568 178.039 176.600 -0.214 0.000 1.016 254 E CA 1.726 57.867 56.400 -0.432 0.000 0.818 254 E CB -0.051 29.384 29.700 -0.442 0.000 0.749 254 E HN 0.590 nan 8.360 nan 0.000 0.453 255 H N -0.341 118.692 119.070 -0.062 0.000 2.489 255 H HA -0.098 4.468 4.556 0.017 0.000 0.295 255 H C 1.127 176.413 175.328 -0.069 0.000 1.082 255 H CA 1.187 57.199 56.048 -0.060 0.000 1.295 255 H CB -0.236 29.498 29.762 -0.048 0.000 1.380 255 H HN 0.256 nan 8.280 nan 0.000 0.548 256 D N 0.816 121.081 120.400 -0.225 0.000 2.224 256 D HA -0.060 4.590 4.640 0.016 0.000 0.205 256 D C 0.935 177.000 176.300 -0.392 0.000 0.965 256 D CA 0.603 54.414 54.000 -0.315 0.000 0.852 256 D CB -0.263 40.230 40.800 -0.512 0.000 0.947 256 D HN 0.413 nan 8.370 nan 0.000 0.494 257 F N 0.690 120.546 119.950 -0.157 0.000 2.645 257 F HA 0.181 4.718 4.527 0.016 0.000 0.300 257 F C 0.970 176.709 175.800 -0.103 0.000 1.115 257 F CA -0.235 57.696 58.000 -0.114 0.000 1.355 257 F CB 0.091 39.034 39.000 -0.095 0.000 1.026 257 F HN -0.293 nan 8.300 nan 0.000 0.536 258 N N 0.245 118.960 118.700 0.025 0.000 2.443 258 N HA 0.241 4.991 4.740 0.016 0.000 0.293 258 N C -1.595 173.912 175.510 -0.004 0.000 1.159 258 N CA -1.255 51.800 53.050 0.009 0.000 0.904 258 N CB 1.201 39.691 38.487 0.005 0.000 1.214 258 N HN -0.184 nan 8.380 nan 0.000 0.513 259 P HA -0.285 nan 4.420 nan 0.000 0.252 259 P C -0.079 177.212 177.300 -0.014 0.000 0.811 259 P CA 1.642 64.737 63.100 -0.008 0.000 1.111 259 P CB -0.052 31.644 31.700 -0.008 0.000 0.781 260 E N 0.000 120.192 120.200 -0.013 0.000 2.725 260 E HA 0.000 4.360 4.350 0.016 0.000 0.291 260 E CA 0.000 56.390 56.400 -0.016 0.000 0.976 260 E CB 0.000 29.692 29.700 -0.013 0.000 0.812 260 E HN 0.000 nan 8.360 nan 0.000 0.440