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 1rd4_1_C DATA FIRST_RESID 128 DATA SEQUENCE GNVDLVFLFD GSMSLQPDEF QKILDFMKDV MKKLSNTSYQ FAAVQFSTSY DATA SEQUENCE KTEFDFSDYV KRKDPDALLK HVKHMLLLTN TFGAINYVAT EVFREELGAR DATA SEQUENCE PDATKVLIII TDGEATDSGN IDAAKDIIRY IIGIGKHFQT KESQETLHKF DATA SEQUENCE ASKPASEFVK ILDTFEKLKD LFTELQKKIY VIEG 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 128 G HA2 0.000 nan 3.960 nan 0.000 0.244 128 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 128 G C 0.000 174.831 174.900 -0.114 0.000 0.946 128 G CA 0.000 45.058 45.100 -0.071 0.000 0.502 129 N N -0.617 118.002 118.700 -0.135 0.000 2.515 129 N HA 0.578 5.319 4.740 0.000 0.000 0.279 129 N C -0.715 174.624 175.510 -0.285 0.000 1.164 129 N CA -0.060 52.874 53.050 -0.192 0.000 0.982 129 N CB 1.966 40.361 38.487 -0.154 0.000 1.170 129 N HN 0.339 nan 8.380 nan 0.000 0.474 130 V N 1.136 120.795 119.914 -0.424 0.000 2.525 130 V HA 0.216 4.336 4.120 0.000 0.000 0.299 130 V C -0.987 174.857 176.094 -0.416 0.000 1.034 130 V CA -0.896 61.104 62.300 -0.500 0.000 0.863 130 V CB 1.964 33.218 31.823 -0.949 0.000 0.999 130 V HN 0.468 nan 8.190 nan 0.000 0.423 131 D N 4.532 124.773 120.400 -0.265 0.000 2.392 131 D HA 0.495 5.135 4.640 0.000 0.000 0.228 131 D C -0.554 175.823 176.300 0.128 0.000 1.074 131 D CA 0.048 53.913 54.000 -0.225 0.000 0.838 131 D CB 2.223 42.792 40.800 -0.386 0.000 1.067 131 D HN 0.445 nan 8.370 nan 0.000 0.511 132 L N 2.582 123.889 121.223 0.140 0.000 2.313 132 L HA 0.514 4.854 4.340 0.000 0.000 0.283 132 L C -1.188 175.799 176.870 0.195 0.000 1.013 132 L CA -0.687 54.269 54.840 0.194 0.000 0.816 132 L CB 1.478 43.620 42.059 0.137 0.000 1.236 132 L HN 0.012 nan 8.230 nan 0.000 0.419 133 V N 4.988 124.954 119.914 0.087 0.000 2.459 133 V HA 0.399 4.519 4.120 0.000 0.000 0.295 133 V C -0.532 175.504 176.094 -0.096 0.000 1.029 133 V CA -0.357 61.898 62.300 -0.076 0.000 0.874 133 V CB 1.681 33.377 31.823 -0.212 0.000 0.985 133 V HN 0.502 nan 8.190 nan 0.000 0.438 134 F N 4.878 124.876 119.950 0.080 0.000 2.405 134 F HA 0.523 5.050 4.527 0.000 0.000 0.355 134 F C -0.073 175.869 175.800 0.237 0.000 1.121 134 F CA -0.414 57.682 58.000 0.161 0.000 1.112 134 F CB 1.558 40.623 39.000 0.108 0.000 1.126 134 F HN 0.302 nan 8.300 nan 0.000 0.481 135 L N 7.788 129.274 121.223 0.439 0.000 2.335 135 L HA 0.451 4.792 4.340 0.000 0.000 0.268 135 L C -0.960 176.245 176.870 0.557 0.000 1.037 135 L CA -0.637 54.422 54.840 0.366 0.000 0.895 135 L CB -0.417 41.725 42.059 0.138 0.000 1.266 135 L HN 0.372 nan 8.230 nan 0.000 0.439 136 F N 0.578 120.749 119.950 0.368 0.000 2.422 136 F HA 0.549 5.076 4.527 -0.001 0.000 0.333 136 F C 0.362 176.191 175.800 0.048 0.000 1.095 136 F CA -1.011 57.148 58.000 0.266 0.000 1.038 136 F CB 0.561 39.620 39.000 0.099 0.000 1.156 136 F HN 0.352 nan 8.300 nan 0.000 0.483 137 D N 1.856 122.220 120.400 -0.060 0.000 2.425 137 D HA 0.200 4.841 4.640 0.000 0.000 0.247 137 D C 0.502 176.700 176.300 -0.170 0.000 1.147 137 D CA 0.259 53.902 54.000 -0.596 0.000 0.879 137 D CB 1.639 42.352 40.800 -0.146 0.000 1.179 137 D HN 0.922 nan 8.370 nan 0.000 0.456 138 G N 1.864 110.481 108.800 -0.305 0.000 3.969 138 G HA2 0.107 4.067 3.960 0.000 0.000 0.291 138 G HA3 0.107 4.067 3.960 0.000 0.000 0.291 138 G C 0.381 175.299 174.900 0.031 0.000 1.016 138 G CA -0.020 45.097 45.100 0.027 0.000 0.819 138 G HN 0.516 nan 8.290 nan 0.000 0.493 139 S N 0.111 115.783 115.700 -0.047 0.000 2.572 139 S HA 0.091 4.561 4.470 0.000 0.000 0.267 139 S C 1.882 176.461 174.600 -0.036 0.000 1.361 139 S CA 0.250 58.416 58.200 -0.056 0.000 1.009 139 S CB 0.740 63.901 63.200 -0.065 0.000 0.888 139 S HN 0.457 nan 8.310 nan 0.000 0.553 140 M N 0.737 120.263 119.600 -0.123 0.000 2.460 140 M HA -0.070 4.411 4.480 0.000 0.000 0.263 140 M C 1.760 178.015 176.300 -0.074 0.000 1.071 140 M CA 1.749 56.945 55.300 -0.173 0.000 1.096 140 M CB -0.980 31.532 32.600 -0.148 0.000 1.408 140 M HN 0.779 nan 8.290 nan 0.000 0.463 141 S N 1.739 117.429 115.700 -0.017 0.000 2.402 141 S HA 0.039 4.509 4.470 0.000 0.000 0.229 141 S C 1.034 175.682 174.600 0.081 0.000 1.021 141 S CA 0.267 58.492 58.200 0.042 0.000 0.974 141 S CB -1.045 62.174 63.200 0.033 0.000 0.800 141 S HN 0.605 nan 8.310 nan 0.000 0.484 142 L N 2.807 124.099 121.223 0.114 0.000 2.477 142 L HA 0.156 4.496 4.340 0.000 0.000 0.272 142 L C 0.628 177.564 176.870 0.109 0.000 1.157 142 L CA -0.259 54.648 54.840 0.111 0.000 0.889 142 L CB 0.215 42.364 42.059 0.150 0.000 1.158 142 L HN 0.296 nan 8.230 nan 0.000 0.473 143 Q N 4.676 124.463 119.800 -0.021 0.000 2.354 143 Q HA 0.132 4.472 4.340 0.000 0.000 0.244 143 Q C -1.444 174.556 176.000 0.001 0.000 0.969 143 Q CA -1.731 54.059 55.803 -0.020 0.000 0.885 143 Q CB 0.857 29.553 28.738 -0.069 0.000 1.241 143 Q HN 0.308 nan 8.270 nan 0.000 0.461 144 P HA -0.228 nan 4.420 nan 0.000 0.215 144 P C 0.767 178.088 177.300 0.034 0.000 1.163 144 P CA 1.841 64.983 63.100 0.069 0.000 0.894 144 P CB 0.133 31.861 31.700 0.046 0.000 0.791 145 D N 0.077 120.461 120.400 -0.026 0.000 2.144 145 D HA -0.207 4.433 4.640 0.000 0.000 0.199 145 D C 1.504 177.726 176.300 -0.130 0.000 0.984 145 D CA 1.432 55.397 54.000 -0.058 0.000 0.834 145 D CB -0.967 39.800 40.800 -0.056 0.000 0.955 145 D HN 0.309 nan 8.370 nan 0.000 0.465 146 E N -0.419 119.628 120.200 -0.255 0.000 2.072 146 E HA -0.117 4.233 4.350 0.000 0.000 0.191 146 E C 1.969 178.370 176.600 -0.331 0.000 0.985 146 E CA 0.597 56.643 56.400 -0.589 0.000 0.801 146 E CB -0.414 28.579 29.700 -1.177 0.000 0.750 146 E HN 0.241 nan 8.360 nan 0.000 0.452 147 F N 2.248 121.994 119.950 -0.340 0.000 2.102 147 F HA -0.224 4.303 4.527 -0.001 0.000 0.298 147 F C 2.450 178.135 175.800 -0.193 0.000 1.105 147 F CA 1.649 59.473 58.000 -0.293 0.000 1.239 147 F CB -0.207 38.502 39.000 -0.484 0.000 0.991 147 F HN -0.103 nan 8.300 nan 0.000 0.474 148 Q N 0.778 120.497 119.800 -0.135 0.000 2.135 148 Q HA -0.185 4.155 4.340 0.000 0.000 0.204 148 Q C 2.089 177.970 176.000 -0.199 0.000 0.981 148 Q CA 1.830 57.518 55.803 -0.192 0.000 0.856 148 Q CB -0.255 28.437 28.738 -0.078 0.000 0.902 148 Q HN 0.414 nan 8.270 nan 0.000 0.425 149 K N -0.537 119.783 120.400 -0.133 0.000 2.148 149 K HA -0.059 4.261 4.320 0.000 0.000 0.204 149 K C 1.980 178.542 176.600 -0.064 0.000 1.050 149 K CA 1.094 57.342 56.287 -0.065 0.000 0.942 149 K CB -0.090 32.425 32.500 0.024 0.000 0.724 149 K HN 0.254 nan 8.250 nan 0.000 0.446 150 I N 1.099 121.609 120.570 -0.101 0.000 2.252 150 I HA -0.273 3.897 4.170 0.000 0.000 0.245 150 I C 2.074 178.011 176.117 -0.300 0.000 1.102 150 I CA 1.156 62.387 61.300 -0.115 0.000 1.385 150 I CB -0.143 37.804 38.000 -0.088 0.000 1.064 150 I HN 0.121 nan 8.210 nan 0.000 0.414 151 L N 0.009 120.949 121.223 -0.472 0.000 2.056 151 L HA -0.202 4.138 4.340 0.000 0.000 0.207 151 L C 2.075 178.702 176.870 -0.405 0.000 1.078 151 L CA 1.127 55.632 54.840 -0.558 0.000 0.749 151 L CB -0.706 41.008 42.059 -0.573 0.000 0.901 151 L HN 0.222 nan 8.230 nan 0.000 0.433 152 D N -0.162 120.067 120.400 -0.286 0.000 2.144 152 D HA -0.204 4.436 4.640 0.000 0.000 0.199 152 D C 1.879 178.009 176.300 -0.284 0.000 0.984 152 D CA 1.091 54.940 54.000 -0.252 0.000 0.834 152 D CB -0.178 40.518 40.800 -0.173 0.000 0.955 152 D HN 0.184 nan 8.370 nan 0.000 0.465 153 F N 1.267 120.991 119.950 -0.377 0.000 2.102 153 F HA -0.153 4.374 4.527 0.000 0.000 0.298 153 F C 2.282 177.768 175.800 -0.523 0.000 1.105 153 F CA 1.304 59.060 58.000 -0.406 0.000 1.239 153 F CB -0.291 38.551 39.000 -0.264 0.000 0.991 153 F HN -0.157 nan 8.300 nan 0.000 0.474 154 M N 0.214 119.427 119.600 -0.644 0.000 2.108 154 M HA -0.253 4.227 4.480 0.000 0.000 0.261 154 M C 2.065 177.839 176.300 -0.876 0.000 1.066 154 M CA 1.987 56.603 55.300 -1.139 0.000 1.107 154 M CB -0.670 31.181 32.600 -1.247 0.000 1.356 154 M HN 0.084 nan 8.290 nan 0.000 0.406 155 K N 0.290 120.319 120.400 -0.618 0.000 2.026 155 K HA -0.161 4.160 4.320 0.000 0.000 0.208 155 K C 1.613 177.925 176.600 -0.480 0.000 1.048 155 K CA 1.458 57.464 56.287 -0.468 0.000 0.929 155 K CB -0.295 31.992 32.500 -0.355 0.000 0.713 155 K HN 0.243 nan 8.250 nan 0.000 0.439 156 D N 0.555 120.593 120.400 -0.604 0.000 2.123 156 D HA -0.133 4.507 4.640 0.000 0.000 0.196 156 D C 1.979 177.915 176.300 -0.606 0.000 0.992 156 D CA 0.987 54.543 54.000 -0.740 0.000 0.833 156 D CB -0.209 39.781 40.800 -1.350 0.000 0.954 156 D HN -0.055 nan 8.370 nan 0.000 0.455 157 V N 0.731 120.250 119.914 -0.659 0.000 2.295 157 V HA -0.246 3.875 4.120 0.000 0.000 0.246 157 V C 2.536 178.456 176.094 -0.291 0.000 1.049 157 V CA 1.409 63.511 62.300 -0.329 0.000 1.024 157 V CB -0.413 31.230 31.823 -0.299 0.000 0.648 157 V HN 0.187 nan 8.190 nan 0.000 0.447 158 M N -0.665 118.639 119.600 -0.493 0.000 2.117 158 M HA -0.197 4.283 4.480 0.000 0.000 0.262 158 M C 2.321 178.484 176.300 -0.229 0.000 1.065 158 M CA 1.878 56.784 55.300 -0.656 0.000 1.114 158 M CB -0.498 31.649 32.600 -0.755 0.000 1.361 158 M HN 0.198 nan 8.290 nan 0.000 0.408 159 K N 0.102 120.391 120.400 -0.184 0.000 2.032 159 K HA -0.213 4.107 4.320 0.000 0.000 0.209 159 K C 2.073 178.669 176.600 -0.007 0.000 1.048 159 K CA 1.342 57.587 56.287 -0.071 0.000 0.927 159 K CB -0.227 32.216 32.500 -0.095 0.000 0.712 159 K HN 0.018 nan 8.250 nan 0.000 0.441 160 K N 1.394 121.797 120.400 0.006 0.000 2.097 160 K HA -0.065 4.255 4.320 0.000 0.000 0.206 160 K C 1.395 178.007 176.600 0.019 0.000 1.049 160 K CA 1.206 57.520 56.287 0.045 0.000 0.933 160 K CB -0.017 32.551 32.500 0.114 0.000 0.717 160 K HN 0.069 nan 8.250 nan 0.000 0.442 161 L N 1.471 122.705 121.223 0.017 0.000 2.728 161 L HA 0.172 4.512 4.340 0.000 0.000 0.235 161 L C 0.074 177.067 176.870 0.205 0.000 1.197 161 L CA -0.440 54.423 54.840 0.038 0.000 0.992 161 L CB -0.187 41.821 42.059 -0.085 0.000 1.263 161 L HN 0.117 nan 8.230 nan 0.000 0.484 162 S N -1.229 114.585 115.700 0.190 0.000 2.585 162 S HA 0.153 4.623 4.470 0.000 0.000 0.273 162 S C 0.695 175.409 174.600 0.190 0.000 1.339 162 S CA -0.271 58.083 58.200 0.255 0.000 1.028 162 S CB 0.675 63.973 63.200 0.163 0.000 0.906 162 S HN 0.584 nan 8.310 nan 0.000 0.528 163 N N -0.796 118.021 118.700 0.194 0.000 2.741 163 N HA -0.200 4.540 4.740 0.000 0.000 0.251 163 N C 0.135 175.728 175.510 0.140 0.000 1.112 163 N CA 0.990 54.118 53.050 0.131 0.000 0.750 163 N CB -1.928 36.609 38.487 0.084 0.000 1.119 163 N HN 1.007 nan 8.380 nan 0.000 0.561 164 T N -5.196 109.476 114.554 0.197 0.000 2.797 164 T HA 0.483 4.833 4.350 0.000 0.000 0.267 164 T C 0.956 175.776 174.700 0.200 0.000 0.986 164 T CA -0.288 61.934 62.100 0.203 0.000 0.999 164 T CB 1.336 70.362 68.868 0.264 0.000 1.508 164 T HN -0.091 nan 8.240 nan 0.000 0.595 165 S N -0.304 115.512 115.700 0.193 0.000 2.650 165 S HA 0.227 4.698 4.470 0.000 0.000 0.219 165 S C -0.471 174.113 174.600 -0.027 0.000 0.960 165 S CA -0.234 58.002 58.200 0.060 0.000 0.925 165 S CB -0.757 62.434 63.200 -0.014 0.000 0.775 165 S HN 0.521 nan 8.310 nan 0.000 0.525 166 Y N 1.985 122.243 120.300 -0.070 0.000 2.301 166 Y HA 0.508 5.058 4.550 -0.000 0.000 0.325 166 Y C 0.700 176.359 175.900 -0.401 0.000 1.203 166 Y CA -0.509 57.417 58.100 -0.290 0.000 1.255 166 Y CB 0.582 38.823 38.460 -0.365 0.000 1.232 166 Y HN 0.060 nan 8.280 nan 0.000 0.501 167 Q N 2.010 121.504 119.800 -0.509 0.000 2.359 167 Q HA 0.533 4.873 4.340 0.000 0.000 0.274 167 Q C -1.772 173.896 176.000 -0.553 0.000 1.074 167 Q CA -0.704 54.891 55.803 -0.347 0.000 0.810 167 Q CB 2.175 30.886 28.738 -0.045 0.000 1.342 167 Q HN 0.584 nan 8.270 nan 0.000 0.427 168 F N 0.260 120.168 119.950 -0.070 0.000 2.618 168 F HA 0.913 5.440 4.527 -0.000 0.000 0.332 168 F C -0.118 175.739 175.800 0.095 0.000 1.061 168 F CA -0.942 57.116 58.000 0.097 0.000 0.974 168 F CB 1.984 40.961 39.000 -0.039 0.000 1.310 168 F HN 0.528 nan 8.300 nan 0.000 0.491 169 A N 0.639 123.420 122.820 -0.065 0.000 2.566 169 A HA 0.876 5.196 4.320 0.000 0.000 0.297 169 A C -1.848 175.332 177.584 -0.673 0.000 1.059 169 A CA -0.547 51.041 52.037 -0.748 0.000 0.691 169 A CB 1.233 19.416 19.000 -1.362 0.000 1.282 169 A HN 1.236 nan 8.150 nan 0.000 0.401 170 A N 0.936 123.093 122.820 -1.105 0.000 2.371 170 A HA 0.784 5.104 4.320 0.000 0.000 0.311 170 A C -1.149 176.373 177.584 -0.104 0.000 1.068 170 A CA -0.542 51.272 52.037 -0.371 0.000 0.744 170 A CB 1.500 20.319 19.000 -0.300 0.000 1.239 170 A HN 1.532 nan 8.150 nan 0.000 0.435 171 V N 2.457 122.456 119.914 0.141 0.000 2.577 171 V HA 0.418 4.538 4.120 0.000 0.000 0.303 171 V C -0.160 175.778 176.094 -0.261 0.000 1.042 171 V CA -0.504 61.817 62.300 0.035 0.000 0.872 171 V CB 1.669 33.527 31.823 0.059 0.000 0.998 171 V HN 0.999 nan 8.190 nan 0.000 0.423 172 Q N 4.181 123.693 119.800 -0.481 0.000 2.241 172 Q HA 0.675 5.016 4.340 0.000 0.000 0.254 172 Q C -1.487 174.389 176.000 -0.207 0.000 0.917 172 Q CA -0.535 54.716 55.803 -0.919 0.000 0.919 172 Q CB 1.639 29.972 28.738 -0.676 0.000 1.237 172 Q HN 0.728 nan 8.270 nan 0.000 0.434 173 F N 0.882 120.675 119.950 -0.261 0.000 2.576 173 F HA 0.784 5.311 4.527 -0.000 0.000 0.313 173 F C -0.514 175.281 175.800 -0.008 0.000 1.078 173 F CA -0.638 57.352 58.000 -0.017 0.000 0.921 173 F CB 1.827 40.889 39.000 0.104 0.000 1.232 173 F HN 0.517 nan 8.300 nan 0.000 0.459 174 S N 1.073 116.783 115.700 0.016 0.000 4.340 174 S HA 0.209 4.679 4.470 0.000 0.000 0.177 174 S C 1.009 175.622 174.600 0.023 0.000 1.243 174 S CA 0.675 58.830 58.200 -0.074 0.000 1.127 174 S CB 0.477 63.598 63.200 -0.132 0.000 2.035 174 S HN 0.788 nan 8.310 nan 0.000 0.741 175 T N 1.216 115.722 114.554 -0.080 0.000 2.809 175 T HA 0.271 4.621 4.350 0.000 0.000 0.260 175 T C 1.011 175.543 174.700 -0.280 0.000 1.039 175 T CA 1.323 63.361 62.100 -0.103 0.000 1.141 175 T CB -0.195 68.607 68.868 -0.111 0.000 0.869 175 T HN 0.334 nan 8.240 nan 0.000 0.437 176 S N -1.185 114.262 115.700 -0.421 0.000 2.795 176 S HA 0.698 5.168 4.470 0.000 0.000 0.308 176 S C -1.715 172.344 174.600 -0.902 0.000 1.098 176 S CA -0.907 56.747 58.200 -0.910 0.000 0.934 176 S CB 0.514 63.375 63.200 -0.566 0.000 1.300 176 S HN 0.329 nan 8.310 nan 0.000 0.566 177 Y N 0.181 120.335 120.300 -0.244 0.000 2.576 177 Y HA 0.711 5.261 4.550 0.000 0.000 0.346 177 Y C -0.279 175.420 175.900 -0.336 0.000 1.018 177 Y CA -1.028 56.874 58.100 -0.330 0.000 1.050 177 Y CB 1.543 39.626 38.460 -0.629 0.000 1.280 177 Y HN 0.562 nan 8.280 nan 0.000 0.474 178 K N 0.515 120.894 120.400 -0.035 0.000 2.571 178 K HA 0.352 4.672 4.320 0.000 0.000 0.252 178 K C -1.699 174.958 176.600 0.096 0.000 0.956 178 K CA -0.501 55.800 56.287 0.023 0.000 0.822 178 K CB 1.741 34.252 32.500 0.018 0.000 1.286 178 K HN 0.784 nan 8.250 nan 0.000 0.439 179 T N 4.158 118.808 114.554 0.160 0.000 2.776 179 T HA 0.058 4.408 4.350 0.000 0.000 0.292 179 T C 0.978 175.727 174.700 0.082 0.000 0.921 179 T CA -0.394 61.763 62.100 0.095 0.000 1.038 179 T CB 0.830 69.740 68.868 0.070 0.000 0.910 179 T HN 0.485 nan 8.240 nan 0.000 0.536 180 E N 2.270 122.525 120.200 0.092 0.000 2.153 180 E HA -0.015 4.335 4.350 0.000 0.000 0.194 180 E C 0.384 177.149 176.600 0.277 0.000 0.988 180 E CA 0.976 57.497 56.400 0.201 0.000 0.811 180 E CB -0.010 29.877 29.700 0.312 0.000 0.746 180 E HN 0.827 nan 8.360 nan 0.000 0.466 181 F N -0.485 119.524 119.950 0.098 0.000 2.690 181 F HA 0.343 4.870 4.527 -0.000 0.000 0.311 181 F C -1.491 174.302 175.800 -0.012 0.000 1.111 181 F CA -1.651 56.389 58.000 0.067 0.000 1.003 181 F CB 0.898 39.952 39.000 0.091 0.000 1.283 181 F HN -0.254 nan 8.300 nan 0.000 0.442 182 D N 2.033 122.512 120.400 0.132 0.000 2.494 182 D HA 0.418 5.059 4.640 0.000 0.000 0.259 182 D C 0.628 176.978 176.300 0.083 0.000 1.109 182 D CA -0.713 53.213 54.000 -0.123 0.000 1.040 182 D CB 0.636 41.378 40.800 -0.096 0.000 1.175 182 D HN 0.446 nan 8.370 nan 0.000 0.584 183 F N -0.304 119.752 119.950 0.176 0.000 2.091 183 F HA -0.218 4.310 4.527 0.001 0.000 0.299 183 F C 2.707 178.658 175.800 0.251 0.000 1.103 183 F CA 1.472 59.605 58.000 0.220 0.000 1.228 183 F CB -0.462 38.601 39.000 0.106 0.000 0.984 183 F HN 0.232 nan 8.300 nan 0.000 0.477 184 S N -0.314 115.594 115.700 0.347 0.000 2.383 184 S HA -0.197 4.273 4.470 0.000 0.000 0.229 184 S C 1.671 176.402 174.600 0.217 0.000 1.030 184 S CA 1.470 59.813 58.200 0.239 0.000 1.002 184 S CB -0.373 62.930 63.200 0.171 0.000 0.829 184 S HN 0.359 nan 8.310 nan 0.000 0.467 185 D N -0.246 120.302 120.400 0.247 0.000 2.117 185 D HA -0.105 4.535 4.640 0.000 0.000 0.197 185 D C 1.650 178.066 176.300 0.194 0.000 0.987 185 D CA 0.991 55.119 54.000 0.213 0.000 0.829 185 D CB -0.332 40.632 40.800 0.273 0.000 0.961 185 D HN 0.466 nan 8.370 nan 0.000 0.460 186 Y N 2.063 122.477 120.300 0.190 0.000 2.145 186 Y HA -0.226 4.324 4.550 0.000 0.000 0.286 186 Y C 2.285 178.260 175.900 0.125 0.000 1.145 186 Y CA 1.021 59.208 58.100 0.144 0.000 1.148 186 Y CB -0.498 38.170 38.460 0.345 0.000 0.981 186 Y HN -0.236 nan 8.280 nan 0.000 0.507 187 V N 0.856 120.844 119.914 0.124 0.000 2.332 187 V HA -0.325 3.796 4.120 0.000 0.000 0.248 187 V C 2.467 178.524 176.094 -0.062 0.000 1.055 187 V CA 2.438 64.739 62.300 0.001 0.000 1.038 187 V CB -0.637 31.253 31.823 0.111 0.000 0.651 187 V HN 0.347 nan 8.190 nan 0.000 0.450 188 K N -0.536 119.858 120.400 -0.009 0.000 2.167 188 K HA -0.129 4.191 4.320 0.000 0.000 0.203 188 K C 2.331 178.895 176.600 -0.059 0.000 1.052 188 K CA 1.293 57.568 56.287 -0.019 0.000 0.956 188 K CB 0.139 32.650 32.500 0.019 0.000 0.735 188 K HN 0.324 nan 8.250 nan 0.000 0.451 189 R N -0.261 120.184 120.500 -0.092 0.000 2.164 189 R HA 0.023 4.363 4.340 0.000 0.000 0.198 189 R C 0.647 176.830 176.300 -0.194 0.000 1.028 189 R CA 1.063 57.095 56.100 -0.114 0.000 1.083 189 R CB 0.369 30.616 30.300 -0.088 0.000 1.026 189 R HN -0.035 nan 8.270 nan 0.000 0.514 190 K N -0.557 119.632 120.400 -0.353 0.000 7.382 190 K HA -0.259 4.062 4.320 0.000 0.000 0.476 190 K C -0.300 176.173 176.600 -0.213 0.000 0.371 190 K CA 1.950 57.933 56.287 -0.507 0.000 1.942 190 K CB -1.660 30.629 32.500 -0.352 0.000 0.717 190 K HN 0.333 nan 8.250 nan 0.000 0.835 191 D N 1.431 121.740 120.400 -0.152 0.000 2.455 191 D HA 0.003 4.643 4.640 0.000 0.000 0.265 191 D C -1.683 174.531 176.300 -0.143 0.000 1.284 191 D CA -1.103 52.828 54.000 -0.115 0.000 0.944 191 D CB 0.865 41.602 40.800 -0.105 0.000 1.121 191 D HN 0.045 nan 8.370 nan 0.000 0.525 192 P HA -0.107 nan 4.420 nan 0.000 0.216 192 P C 0.792 177.961 177.300 -0.218 0.000 1.153 192 P CA 0.786 63.772 63.100 -0.190 0.000 0.848 192 P CB 0.276 31.870 31.700 -0.177 0.000 0.787 193 D N -0.600 119.692 120.400 -0.179 0.000 2.144 193 D HA -0.130 4.510 4.640 0.000 0.000 0.199 193 D C 1.921 178.108 176.300 -0.187 0.000 0.984 193 D CA 1.573 55.469 54.000 -0.173 0.000 0.834 193 D CB -0.631 40.087 40.800 -0.137 0.000 0.955 193 D HN 0.112 nan 8.370 nan 0.000 0.465 194 A N 0.519 123.232 122.820 -0.178 0.000 1.970 194 A HA -0.012 4.308 4.320 0.000 0.000 0.216 194 A C 2.358 179.808 177.584 -0.223 0.000 1.170 194 A CA 0.444 52.373 52.037 -0.180 0.000 0.645 194 A CB -0.573 18.358 19.000 -0.115 0.000 0.816 194 A HN 0.163 nan 8.150 nan 0.000 0.447 195 L N -0.960 120.102 121.223 -0.267 0.000 2.201 195 L HA -0.016 4.324 4.340 0.000 0.000 0.212 195 L C 1.004 177.793 176.870 -0.135 0.000 1.105 195 L CA 0.754 55.389 54.840 -0.342 0.000 0.775 195 L CB -0.195 41.301 42.059 -0.938 0.000 0.913 195 L HN 0.300 nan 8.230 nan 0.000 0.440 196 L N -0.493 120.636 121.223 -0.157 0.000 3.094 196 L HA 0.130 4.470 4.340 0.000 0.000 0.254 196 L C 1.255 178.027 176.870 -0.164 0.000 1.298 196 L CA -0.195 54.600 54.840 -0.076 0.000 1.050 196 L CB 0.321 42.310 42.059 -0.116 0.000 1.420 196 L HN -0.041 nan 8.230 nan 0.000 0.548 197 K N -0.296 119.913 120.400 -0.318 0.000 2.334 197 K HA 0.075 4.395 4.320 0.000 0.000 0.195 197 K C 1.114 177.508 176.600 -0.344 0.000 1.045 197 K CA 0.920 56.966 56.287 -0.401 0.000 1.004 197 K CB 0.318 32.488 32.500 -0.549 0.000 0.837 197 K HN 0.257 nan 8.250 nan 0.000 0.510 198 H N 0.115 119.224 119.070 0.066 0.000 2.490 198 H HA 0.269 4.827 4.556 0.004 0.000 0.285 198 H C -0.702 174.699 175.328 0.122 0.000 1.127 198 H CA -0.465 55.632 56.048 0.082 0.000 0.993 198 H CB -0.314 29.492 29.762 0.073 0.000 1.653 198 H HN -0.172 nan 8.280 nan 0.000 0.557 199 V N 1.804 121.833 119.914 0.192 0.000 2.461 199 V HA 0.126 4.246 4.120 0.000 0.000 0.275 199 V C 0.531 176.798 176.094 0.288 0.000 1.047 199 V CA -0.385 62.070 62.300 0.258 0.000 0.955 199 V CB 1.308 33.287 31.823 0.260 0.000 0.988 199 V HN 0.241 nan 8.190 nan 0.000 0.471 200 K N 3.418 123.975 120.400 0.262 0.000 2.265 200 K HA 0.343 4.664 4.320 0.000 0.000 0.267 200 K C -0.109 176.605 176.600 0.189 0.000 0.994 200 K CA -0.612 55.794 56.287 0.198 0.000 0.860 200 K CB 1.122 33.686 32.500 0.108 0.000 1.099 200 K HN 0.799 nan 8.250 nan 0.000 0.448 201 H N 4.379 123.395 119.070 -0.090 0.000 3.138 201 H HA -0.023 4.533 4.556 -0.000 0.000 0.275 201 H C 0.952 176.085 175.328 -0.324 0.000 0.997 201 H CA -0.172 55.534 56.048 -0.569 0.000 1.460 201 H CB 0.565 29.709 29.762 -1.029 0.000 1.524 201 H HN 0.592 nan 8.280 nan 0.000 0.532 202 M N 4.522 124.073 119.600 -0.082 0.000 2.149 202 M HA -0.168 4.313 4.480 0.000 0.000 0.261 202 M C 1.131 177.266 176.300 -0.275 0.000 1.064 202 M CA 1.106 56.319 55.300 -0.146 0.000 1.102 202 M CB 0.038 32.576 32.600 -0.103 0.000 1.369 202 M HN 0.750 nan 8.290 nan 0.000 0.408 203 L N 0.109 121.053 121.223 -0.466 0.000 3.717 203 L HA -0.276 4.064 4.340 0.000 0.000 0.414 203 L C 0.027 176.741 176.870 -0.259 0.000 1.228 203 L CA -0.127 54.408 54.840 -0.509 0.000 0.918 203 L CB -2.069 39.665 42.059 -0.542 0.000 1.865 203 L HN 0.328 nan 8.230 nan 0.000 0.922 204 L N -1.855 119.257 121.223 -0.185 0.000 2.777 204 L HA 0.543 4.884 4.340 0.000 0.000 0.218 204 L C 0.866 177.680 176.870 -0.094 0.000 1.960 204 L CA -1.004 53.759 54.840 -0.128 0.000 2.783 204 L CB 0.202 42.192 42.059 -0.115 0.000 2.715 204 L HN -0.027 nan 8.230 nan 0.000 0.652 205 L N -0.824 120.361 121.223 -0.063 0.000 2.770 205 L HA 0.364 4.704 4.340 0.000 0.000 0.229 205 L C -0.266 176.609 176.870 0.008 0.000 1.173 205 L CA -0.283 54.542 54.840 -0.025 0.000 0.871 205 L CB 0.621 42.679 42.059 -0.002 0.000 1.682 205 L HN 0.419 nan 8.230 nan 0.000 0.523 206 T N 0.321 114.920 114.554 0.075 0.000 3.466 206 T HA 0.219 4.569 4.350 0.000 0.000 0.297 206 T C -0.281 174.591 174.700 0.287 0.000 1.640 206 T CA -0.480 61.733 62.100 0.188 0.000 1.631 206 T CB -0.426 68.529 68.868 0.145 0.000 0.928 206 T HN 0.298 nan 8.240 nan 0.000 0.688 207 N N 2.007 120.900 118.700 0.322 0.000 3.050 207 N HA 0.078 4.818 4.740 0.000 0.000 0.289 207 N C 1.296 176.951 175.510 0.241 0.000 1.209 207 N CA -0.018 53.211 53.050 0.298 0.000 1.154 207 N CB 0.800 39.458 38.487 0.285 0.000 1.444 207 N HN 0.370 nan 8.380 nan 0.000 0.529 208 T N -0.010 114.580 114.554 0.060 0.000 2.720 208 T HA -0.118 4.233 4.350 0.000 0.000 0.268 208 T C 1.536 175.952 174.700 -0.473 0.000 1.037 208 T CA 1.200 63.015 62.100 -0.474 0.000 1.144 208 T CB -0.226 68.222 68.868 -0.700 0.000 0.864 208 T HN 0.337 nan 8.240 nan 0.000 0.444 209 F N 1.530 121.383 119.950 -0.162 0.000 2.069 209 F HA -0.016 4.511 4.527 0.000 0.000 0.298 209 F C 2.815 178.570 175.800 -0.075 0.000 1.113 209 F CA 1.380 59.373 58.000 -0.012 0.000 1.214 209 F CB -1.012 38.068 39.000 0.133 0.000 0.978 209 F HN 0.241 nan 8.300 nan 0.000 0.474 210 G N -0.843 108.070 108.800 0.188 0.000 2.432 210 G HA2 -0.174 3.786 3.960 0.000 0.000 0.219 210 G HA3 -0.174 3.786 3.960 0.000 0.000 0.219 210 G C 1.808 176.421 174.900 -0.478 0.000 1.135 210 G CA 0.790 45.935 45.100 0.075 0.000 0.767 210 G HN 0.486 nan 8.290 nan 0.000 0.550 211 A N 0.814 123.262 122.820 -0.619 0.000 1.873 211 A HA 0.074 4.394 4.320 0.000 0.000 0.215 211 A C 2.384 179.655 177.584 -0.521 0.000 1.186 211 A CA 1.178 52.653 52.037 -0.937 0.000 0.616 211 A CB -0.325 18.192 19.000 -0.805 0.000 0.823 211 A HN 0.360 nan 8.150 nan 0.000 0.442 212 I N -0.093 120.240 120.570 -0.394 0.000 2.179 212 I HA -0.301 3.869 4.170 0.000 0.000 0.242 212 I C 2.226 178.280 176.117 -0.106 0.000 1.088 212 I CA 1.774 62.944 61.300 -0.218 0.000 1.357 212 I CB -0.634 37.253 38.000 -0.187 0.000 1.051 212 I HN 0.442 nan 8.210 nan 0.000 0.409 213 N N -0.040 118.613 118.700 -0.079 0.000 2.104 213 N HA -0.277 4.464 4.740 0.000 0.000 0.190 213 N C 1.917 177.415 175.510 -0.021 0.000 1.024 213 N CA 1.291 54.333 53.050 -0.013 0.000 0.853 213 N CB -0.288 38.221 38.487 0.036 0.000 1.008 213 N HN 0.317 nan 8.380 nan 0.000 0.424 214 Y N 1.418 121.576 120.300 -0.236 0.000 2.224 214 Y HA -0.167 4.382 4.550 -0.000 0.000 0.289 214 Y C 2.039 177.866 175.900 -0.121 0.000 1.146 214 Y CA 1.012 58.990 58.100 -0.202 0.000 1.182 214 Y CB -0.316 37.889 38.460 -0.425 0.000 0.983 214 Y HN -0.160 nan 8.280 nan 0.000 0.524 215 V N 0.248 120.109 119.914 -0.088 0.000 2.343 215 V HA -0.308 3.812 4.120 0.000 0.000 0.247 215 V C 2.614 178.719 176.094 0.018 0.000 1.051 215 V CA 1.854 64.100 62.300 -0.091 0.000 1.036 215 V CB -1.457 30.359 31.823 -0.012 0.000 0.654 215 V HN 0.551 nan 8.190 nan 0.000 0.451 216 A N 0.151 123.014 122.820 0.071 0.000 2.066 216 A HA -0.134 4.186 4.320 0.000 0.000 0.218 216 A C 2.250 179.874 177.584 0.065 0.000 1.157 216 A CA 2.077 54.195 52.037 0.134 0.000 0.670 216 A CB -0.479 18.556 19.000 0.057 0.000 0.804 216 A HN 0.644 nan 8.150 nan 0.000 0.453 217 T N -5.290 109.246 114.554 -0.029 0.000 3.040 217 T HA 0.244 4.594 4.350 0.000 0.000 0.266 217 T C 0.713 175.339 174.700 -0.124 0.000 1.005 217 T CA 0.375 62.448 62.100 -0.044 0.000 0.906 217 T CB 0.357 69.211 68.868 -0.023 0.000 1.082 217 T HN 0.246 nan 8.240 nan 0.000 0.531 218 E N 0.435 120.462 120.200 -0.289 0.000 2.606 218 E HA 0.301 4.651 4.350 0.000 0.000 0.224 218 E C 1.305 177.683 176.600 -0.370 0.000 0.930 218 E CA 0.235 56.384 56.400 -0.418 0.000 1.125 218 E CB 1.298 30.453 29.700 -0.908 0.000 1.123 218 E HN 0.427 nan 8.360 nan 0.000 0.522 219 V N -0.520 119.217 119.914 -0.294 0.000 2.948 219 V HA 0.187 4.307 4.120 0.000 0.000 0.234 219 V C 0.760 176.787 176.094 -0.110 0.000 1.205 219 V CA 0.226 62.361 62.300 -0.276 0.000 1.234 219 V CB -0.055 31.518 31.823 -0.416 0.000 1.020 219 V HN 0.028 nan 8.190 nan 0.000 0.491 220 F N 3.303 123.288 119.950 0.059 0.000 2.685 220 F HA 0.371 4.899 4.527 0.001 0.000 0.349 220 F C 0.819 176.659 175.800 0.066 0.000 1.294 220 F CA 0.393 58.476 58.000 0.139 0.000 1.201 220 F CB -0.403 38.636 39.000 0.064 0.000 1.615 220 F HN 0.038 nan 8.300 nan 0.000 0.674 221 R N 1.184 121.821 120.500 0.228 0.000 2.651 221 R HA 0.190 4.531 4.340 0.000 0.000 0.278 221 R C 0.710 177.085 176.300 0.125 0.000 1.010 221 R CA -0.850 55.331 56.100 0.134 0.000 0.896 221 R CB 1.739 32.084 30.300 0.075 0.000 1.211 221 R HN 0.392 nan 8.270 nan 0.000 0.456 222 E N 1.267 121.516 120.200 0.081 0.000 2.160 222 E HA -0.227 4.123 4.350 0.000 0.000 0.195 222 E C 0.634 177.278 176.600 0.074 0.000 0.991 222 E CA 1.480 57.919 56.400 0.065 0.000 0.810 222 E CB 0.234 29.957 29.700 0.037 0.000 0.742 222 E HN 0.474 nan 8.360 nan 0.000 0.466 223 E N 0.327 120.567 120.200 0.067 0.000 2.267 223 E HA -0.126 4.224 4.350 0.000 0.000 0.197 223 E C 1.202 177.852 176.600 0.082 0.000 0.998 223 E CA 0.770 57.207 56.400 0.063 0.000 0.830 223 E CB 0.043 29.773 29.700 0.049 0.000 0.751 223 E HN 0.248 nan 8.360 nan 0.000 0.491 224 L N -1.279 120.009 121.223 0.110 0.000 2.872 224 L HA 0.364 4.704 4.340 0.000 0.000 0.245 224 L C 0.996 178.007 176.870 0.235 0.000 1.211 224 L CA 0.101 55.024 54.840 0.138 0.000 1.013 224 L CB 0.204 42.321 42.059 0.096 0.000 1.326 224 L HN 0.264 nan 8.230 nan 0.000 0.525 225 G N 0.295 109.214 108.800 0.198 0.000 2.176 225 G HA2 -0.282 3.679 3.960 0.000 0.000 0.253 225 G HA3 -0.282 3.679 3.960 0.000 0.000 0.253 225 G C 0.454 175.444 174.900 0.149 0.000 0.979 225 G CA 0.041 45.267 45.100 0.209 0.000 0.641 225 G HN 0.529 nan 8.290 nan 0.000 0.530 226 A N 0.170 123.076 122.820 0.143 0.000 2.425 226 A HA 0.680 5.000 4.320 0.000 0.000 0.249 226 A C 0.751 178.272 177.584 -0.105 0.000 1.084 226 A CA 0.151 52.110 52.037 -0.130 0.000 0.781 226 A CB 0.250 19.298 19.000 0.080 0.000 1.019 226 A HN 0.517 nan 8.150 nan 0.000 0.490 227 R N 2.853 123.237 120.500 -0.192 0.000 2.265 227 R HA 0.294 4.635 4.340 0.000 0.000 0.319 227 R C -1.993 174.247 176.300 -0.100 0.000 1.006 227 R CA -1.601 54.428 56.100 -0.120 0.000 0.880 227 R CB 0.860 31.077 30.300 -0.138 0.000 1.077 227 R HN 0.479 nan 8.270 nan 0.000 0.454 228 P HA -0.196 nan 4.420 nan 0.000 0.218 228 P C 0.180 177.434 177.300 -0.077 0.000 1.148 228 P CA 1.269 64.333 63.100 -0.059 0.000 0.822 228 P CB 0.231 31.907 31.700 -0.039 0.000 0.784 229 D N -0.689 119.664 120.400 -0.079 0.000 2.277 229 D HA 0.050 4.691 4.640 0.000 0.000 0.208 229 D C 0.804 177.040 176.300 -0.107 0.000 0.962 229 D CA 0.100 54.051 54.000 -0.082 0.000 0.865 229 D CB -1.068 39.691 40.800 -0.069 0.000 0.939 229 D HN 0.086 nan 8.370 nan 0.000 0.510 230 A N 0.251 122.992 122.820 -0.132 0.000 2.520 230 A HA 0.320 4.640 4.320 0.000 0.000 0.235 230 A C 0.486 177.969 177.584 -0.170 0.000 1.065 230 A CA 0.010 51.947 52.037 -0.168 0.000 0.764 230 A CB -0.037 18.836 19.000 -0.212 0.000 1.002 230 A HN 0.174 nan 8.150 nan 0.000 0.502 231 T N 3.413 117.863 114.554 -0.174 0.000 2.749 231 T HA 0.252 4.602 4.350 0.000 0.000 0.295 231 T C 0.119 174.715 174.700 -0.172 0.000 0.936 231 T CA -0.074 61.931 62.100 -0.159 0.000 1.060 231 T CB 0.220 69.012 68.868 -0.128 0.000 0.904 231 T HN 0.547 nan 8.240 nan 0.000 0.500 232 K N 2.666 122.922 120.400 -0.241 0.000 2.322 232 K HA 0.490 4.810 4.320 0.000 0.000 0.283 232 K C -0.637 175.880 176.600 -0.138 0.000 1.042 232 K CA -0.472 55.609 56.287 -0.343 0.000 0.958 232 K CB 0.860 32.847 32.500 -0.855 0.000 0.984 232 K HN 0.282 nan 8.250 nan 0.000 0.473 233 V N 4.035 124.005 119.914 0.093 0.000 2.789 233 V HA 0.433 4.553 4.120 0.000 0.000 0.311 233 V C -1.195 175.070 176.094 0.284 0.000 1.073 233 V CA -1.058 61.346 62.300 0.173 0.000 0.921 233 V CB 1.880 33.815 31.823 0.187 0.000 1.009 233 V HN 0.535 nan 8.190 nan 0.000 0.426 234 L N 4.979 126.343 121.223 0.235 0.000 2.438 234 L HA 0.728 5.068 4.340 0.000 0.000 0.270 234 L C -1.348 175.647 176.870 0.208 0.000 0.972 234 L CA -0.083 54.883 54.840 0.209 0.000 0.831 234 L CB 1.673 43.855 42.059 0.205 0.000 1.273 234 L HN 0.554 nan 8.230 nan 0.000 0.405 235 I N 6.284 126.934 120.570 0.133 0.000 2.359 235 I HA 0.429 4.599 4.170 0.000 0.000 0.284 235 I C -0.324 175.962 176.117 0.282 0.000 1.018 235 I CA 0.005 61.431 61.300 0.210 0.000 1.173 235 I CB 1.186 39.247 38.000 0.101 0.000 1.326 235 I HN 0.417 nan 8.210 nan 0.000 0.462 236 I N 6.992 127.719 120.570 0.262 0.000 2.353 236 I HA 0.428 4.598 4.170 0.000 0.000 0.293 236 I C -0.302 175.989 176.117 0.290 0.000 0.992 236 I CA -0.437 61.013 61.300 0.249 0.000 1.268 236 I CB 0.996 39.065 38.000 0.115 0.000 1.387 236 I HN 0.321 nan 8.210 nan 0.000 0.478 237 I N 5.196 125.984 120.570 0.364 0.000 2.439 237 I HA 0.342 4.512 4.170 0.000 0.000 0.283 237 I C -0.181 176.137 176.117 0.335 0.000 1.023 237 I CA -0.151 61.334 61.300 0.307 0.000 1.100 237 I CB 1.904 40.091 38.000 0.311 0.000 1.238 237 I HN 0.520 nan 8.210 nan 0.000 0.445 238 T N 2.791 117.516 114.554 0.285 0.000 2.906 238 T HA 0.295 4.645 4.350 0.000 0.000 0.295 238 T C -0.220 174.715 174.700 0.391 0.000 1.075 238 T CA -0.443 61.861 62.100 0.340 0.000 1.005 238 T CB 1.639 70.756 68.868 0.415 0.000 1.136 238 T HN 0.756 nan 8.240 nan 0.000 0.498 239 D N 0.748 121.374 120.400 0.377 0.000 2.503 239 D HA 0.311 4.952 4.640 0.000 0.000 0.218 239 D C 0.470 176.844 176.300 0.123 0.000 1.183 239 D CA -0.230 54.012 54.000 0.403 0.000 0.827 239 D CB 0.345 41.407 40.800 0.436 0.000 1.034 239 D HN 0.729 nan 8.370 nan 0.000 0.510 240 G N -0.290 108.542 108.800 0.053 0.000 2.660 240 G HA2 0.357 4.317 3.960 0.000 0.000 0.290 240 G HA3 0.357 4.317 3.960 0.000 0.000 0.290 240 G C -1.226 173.660 174.900 -0.023 0.000 1.432 240 G CA -0.813 44.104 45.100 -0.306 0.000 0.807 240 G HN 0.009 nan 8.290 nan 0.000 0.485 241 E N -0.025 120.123 120.200 -0.086 0.000 2.383 241 E HA 0.437 4.787 4.350 0.000 0.000 0.264 241 E C 0.741 177.440 176.600 0.165 0.000 1.050 241 E CA -0.055 56.428 56.400 0.138 0.000 0.896 241 E CB 1.343 31.105 29.700 0.103 0.000 0.982 241 E HN 0.688 nan 8.360 nan 0.000 0.424 242 A N 1.807 124.784 122.820 0.261 0.000 2.520 242 A HA 0.031 4.351 4.320 0.000 0.000 0.235 242 A C 0.996 178.719 177.584 0.231 0.000 1.065 242 A CA 0.221 52.412 52.037 0.257 0.000 0.764 242 A CB 0.038 19.257 19.000 0.366 0.000 1.002 242 A HN 0.741 nan 8.150 nan 0.000 0.502 243 T N -1.399 113.273 114.554 0.197 0.000 3.105 243 T HA 0.271 4.621 4.350 0.000 0.000 0.253 243 T C 0.008 174.798 174.700 0.150 0.000 1.047 243 T CA 0.309 62.495 62.100 0.142 0.000 0.944 243 T CB -0.465 68.459 68.868 0.093 0.000 1.016 243 T HN 0.805 nan 8.240 nan 0.000 0.544 244 D N 0.200 120.734 120.400 0.223 0.000 2.614 244 D HA 0.672 5.312 4.640 0.000 0.000 0.264 244 D C -0.909 175.474 176.300 0.139 0.000 1.092 244 D CA -0.856 53.248 54.000 0.173 0.000 1.071 244 D CB 1.538 42.456 40.800 0.195 0.000 1.443 244 D HN 0.047 nan 8.370 nan 0.000 0.528 245 S N -2.431 113.182 115.700 -0.145 0.000 2.685 245 S HA 0.959 5.430 4.470 0.000 0.000 0.282 245 S C -0.043 174.044 174.600 -0.855 0.000 1.159 245 S CA -0.098 57.719 58.200 -0.639 0.000 0.833 245 S CB 1.873 64.885 63.200 -0.314 0.000 1.151 245 S HN 1.157 nan 8.310 nan 0.000 0.485 246 G N 1.254 109.395 108.800 -1.098 0.000 2.295 246 G HA2 0.170 4.130 3.960 0.000 0.000 0.155 246 G HA3 0.170 4.130 3.960 0.000 0.000 0.155 246 G C -2.127 172.542 174.900 -0.385 0.000 1.307 246 G CA -0.199 44.568 45.100 -0.555 0.000 1.140 246 G HN 1.103 nan 8.290 nan 0.000 0.470 247 N N -0.455 118.280 118.700 0.058 0.000 2.591 247 N HA 0.513 5.254 4.740 0.000 0.000 0.263 247 N C -0.176 175.552 175.510 0.364 0.000 1.308 247 N CA -0.279 52.948 53.050 0.294 0.000 0.837 247 N CB 1.964 40.523 38.487 0.120 0.000 1.548 247 N HN 1.308 nan 8.380 nan 0.000 0.493 248 I N -2.767 117.974 120.570 0.284 0.000 3.654 248 I HA 0.360 4.530 4.170 0.000 0.000 0.337 248 I C -0.002 176.165 176.117 0.082 0.000 1.568 248 I CA -0.516 60.888 61.300 0.174 0.000 1.115 248 I CB 0.137 38.219 38.000 0.137 0.000 1.300 248 I HN 0.207 nan 8.210 nan 0.000 0.471 249 D N 2.756 123.199 120.400 0.071 0.000 2.182 249 D HA -0.184 4.456 4.640 0.000 0.000 0.201 249 D C 2.246 178.553 176.300 0.011 0.000 0.986 249 D CA 1.796 55.814 54.000 0.030 0.000 0.847 249 D CB 0.305 41.121 40.800 0.026 0.000 0.942 249 D HN 0.632 nan 8.370 nan 0.000 0.467 250 A N 0.495 123.328 122.820 0.022 0.000 2.178 250 A HA 0.031 4.351 4.320 0.000 0.000 0.218 250 A C 1.945 179.523 177.584 -0.009 0.000 1.157 250 A CA 1.622 53.664 52.037 0.008 0.000 0.689 250 A CB -0.098 18.914 19.000 0.020 0.000 0.787 250 A HN 0.216 nan 8.150 nan 0.000 0.465 251 A N -1.265 121.549 122.820 -0.010 0.000 2.503 251 A HA 0.333 4.653 4.320 0.000 0.000 0.263 251 A C 1.526 179.070 177.584 -0.067 0.000 1.258 251 A CA 0.176 52.192 52.037 -0.034 0.000 0.936 251 A CB -0.072 18.922 19.000 -0.009 0.000 1.070 251 A HN 0.398 nan 8.150 nan 0.000 0.522 252 K N 0.691 121.055 120.400 -0.061 0.000 2.074 252 K HA -0.167 4.153 4.320 0.000 0.000 0.209 252 K C 0.329 176.861 176.600 -0.114 0.000 1.048 252 K CA 1.611 57.849 56.287 -0.082 0.000 0.926 252 K CB -0.097 32.364 32.500 -0.065 0.000 0.713 252 K HN 0.430 nan 8.250 nan 0.000 0.444 253 D N 0.532 120.861 120.400 -0.119 0.000 2.358 253 D HA 0.013 4.653 4.640 0.000 0.000 0.241 253 D C 0.241 176.425 176.300 -0.192 0.000 1.094 253 D CA 0.695 54.608 54.000 -0.145 0.000 0.907 253 D CB 0.023 40.741 40.800 -0.138 0.000 0.893 253 D HN 0.228 nan 8.370 nan 0.000 0.528 254 I N 1.294 121.749 120.570 -0.190 0.000 2.404 254 I HA 0.232 4.402 4.170 0.000 0.000 0.293 254 I C 0.469 176.478 176.117 -0.179 0.000 0.992 254 I CA -0.850 60.324 61.300 -0.209 0.000 1.149 254 I CB 2.215 40.105 38.000 -0.183 0.000 1.315 254 I HN -0.349 nan 8.210 nan 0.000 0.446 255 I N 6.503 126.977 120.570 -0.160 0.000 2.505 255 I HA 0.136 4.306 4.170 0.000 0.000 0.287 255 I C 0.202 176.233 176.117 -0.144 0.000 1.104 255 I CA 0.155 61.328 61.300 -0.211 0.000 1.387 255 I CB 0.047 38.004 38.000 -0.071 0.000 1.404 255 I HN 0.469 nan 8.210 nan 0.000 0.528 256 R N 6.006 126.330 120.500 -0.294 0.000 2.437 256 R HA 0.532 4.873 4.340 0.000 0.000 0.310 256 R C -1.453 174.805 176.300 -0.070 0.000 0.955 256 R CA -0.636 55.403 56.100 -0.102 0.000 0.851 256 R CB 1.613 31.865 30.300 -0.080 0.000 1.161 256 R HN 0.386 nan 8.270 nan 0.000 0.446 257 Y N 2.180 122.578 120.300 0.164 0.000 2.446 257 Y HA 0.582 5.132 4.550 0.000 0.000 0.338 257 Y C -0.021 175.982 175.900 0.171 0.000 1.055 257 Y CA -0.933 57.312 58.100 0.241 0.000 1.101 257 Y CB 1.864 40.476 38.460 0.254 0.000 1.221 257 Y HN 0.408 nan 8.280 nan 0.000 0.460 258 I N 3.434 124.197 120.570 0.322 0.000 2.656 258 I HA 0.511 4.681 4.170 0.000 0.000 0.292 258 I C -1.675 174.527 176.117 0.141 0.000 1.144 258 I CA -0.675 60.751 61.300 0.210 0.000 1.038 258 I CB 1.479 39.582 38.000 0.172 0.000 1.244 258 I HN 0.530 nan 8.210 nan 0.000 0.420 259 I N 6.644 127.273 120.570 0.098 0.000 2.389 259 I HA 0.482 4.652 4.170 0.000 0.000 0.288 259 I C 0.274 176.338 176.117 -0.089 0.000 0.999 259 I CA -0.484 60.814 61.300 -0.003 0.000 1.129 259 I CB 1.795 39.795 38.000 -0.000 0.000 1.288 259 I HN 0.613 nan 8.210 nan 0.000 0.444 260 G N 7.351 115.987 108.800 -0.274 0.000 2.368 260 G HA2 0.785 4.745 3.960 0.000 0.000 0.320 260 G HA3 0.785 4.745 3.960 0.000 0.000 0.320 260 G C -0.728 174.009 174.900 -0.271 0.000 1.158 260 G CA -0.352 44.398 45.100 -0.583 0.000 0.912 260 G HN 0.481 nan 8.290 nan 0.000 0.456 261 I N 1.205 121.797 120.570 0.035 0.000 2.689 261 I HA 0.799 4.969 4.170 0.000 0.000 0.299 261 I C 0.626 176.798 176.117 0.091 0.000 1.059 261 I CA -0.482 60.733 61.300 -0.141 0.000 1.055 261 I CB 2.274 39.842 38.000 -0.721 0.000 1.243 261 I HN 0.967 nan 8.210 nan 0.000 0.425 262 G N 3.932 112.729 108.800 -0.006 0.000 2.655 262 G HA2 -0.170 3.791 3.960 0.000 0.000 0.680 262 G HA3 -0.170 3.791 3.960 0.000 0.000 0.680 262 G C 0.146 175.128 174.900 0.137 0.000 1.302 262 G CA -0.055 45.128 45.100 0.139 0.000 0.872 262 G HN 0.915 nan 8.290 nan 0.000 0.540 263 K N -0.783 119.648 120.400 0.051 0.000 2.365 263 K HA 0.004 4.325 4.320 0.000 0.000 0.199 263 K C 1.412 177.929 176.600 -0.139 0.000 1.045 263 K CA 1.472 57.732 56.287 -0.044 0.000 0.962 263 K CB -0.061 32.381 32.500 -0.096 0.000 0.759 263 K HN 0.610 nan 8.250 nan 0.000 0.469 264 H N -0.090 118.915 119.070 -0.107 0.000 2.545 264 H HA -0.011 4.545 4.556 0.000 0.000 0.282 264 H C 0.020 175.075 175.328 -0.455 0.000 1.020 264 H CA 0.809 56.673 56.048 -0.307 0.000 1.243 264 H CB -0.022 29.461 29.762 -0.466 0.000 1.377 264 H HN 0.252 nan 8.280 nan 0.000 0.581 265 F N 0.221 120.243 119.950 0.120 0.000 2.928 265 F HA 0.170 4.697 4.527 -0.000 0.000 0.337 265 F C 1.826 177.651 175.800 0.042 0.000 1.259 265 F CA -0.287 57.762 58.000 0.081 0.000 1.267 265 F CB 0.615 39.658 39.000 0.072 0.000 0.986 265 F HN -0.034 nan 8.300 nan 0.000 0.507 266 Q N 0.484 120.361 119.800 0.129 0.000 2.096 266 Q HA -0.048 4.292 4.340 0.000 0.000 0.197 266 Q C 1.288 177.337 176.000 0.082 0.000 0.964 266 Q CA 1.145 56.999 55.803 0.084 0.000 0.838 266 Q CB 0.261 29.017 28.738 0.030 0.000 0.906 266 Q HN 0.423 nan 8.270 nan 0.000 0.444 267 T N -2.091 112.510 114.554 0.079 0.000 2.904 267 T HA 0.211 4.561 4.350 0.000 0.000 0.290 267 T C 0.537 175.287 174.700 0.083 0.000 1.018 267 T CA -0.585 61.555 62.100 0.066 0.000 1.075 267 T CB 1.269 70.168 68.868 0.052 0.000 0.986 267 T HN 0.105 nan 8.240 nan 0.000 0.523 268 K N 0.315 120.750 120.400 0.058 0.000 2.097 268 K HA -0.099 4.221 4.320 0.000 0.000 0.205 268 K C 2.227 178.849 176.600 0.036 0.000 1.050 268 K CA 1.301 57.617 56.287 0.049 0.000 0.938 268 K CB -0.133 32.387 32.500 0.035 0.000 0.718 268 K HN 0.786 nan 8.250 nan 0.000 0.442 269 E N 1.085 121.307 120.200 0.037 0.000 2.085 269 E HA -0.198 4.153 4.350 0.000 0.000 0.194 269 E C 1.793 178.426 176.600 0.056 0.000 0.994 269 E CA 2.113 58.531 56.400 0.028 0.000 0.801 269 E CB -0.157 29.561 29.700 0.032 0.000 0.743 269 E HN 0.265 nan 8.360 nan 0.000 0.453 270 S N -0.391 115.373 115.700 0.107 0.000 2.368 270 S HA -0.212 4.258 4.470 0.000 0.000 0.224 270 S C 2.058 176.844 174.600 0.311 0.000 1.029 270 S CA 1.100 59.414 58.200 0.191 0.000 0.988 270 S CB -0.461 62.849 63.200 0.183 0.000 0.838 270 S HN 0.374 nan 8.310 nan 0.000 0.462 271 Q N 0.806 120.753 119.800 0.245 0.000 2.084 271 Q HA -0.079 4.261 4.340 0.000 0.000 0.202 271 Q C 2.311 178.273 176.000 -0.064 0.000 0.978 271 Q CA 1.430 57.312 55.803 0.132 0.000 0.844 271 Q CB -0.209 28.574 28.738 0.075 0.000 0.898 271 Q HN 0.557 nan 8.270 nan 0.000 0.426 272 E N 0.134 120.216 120.200 -0.197 0.000 2.118 272 E HA -0.178 4.172 4.350 0.000 0.000 0.195 272 E C 2.190 178.597 176.600 -0.321 0.000 0.992 272 E CA 1.805 57.882 56.400 -0.538 0.000 0.804 272 E CB -0.412 29.109 29.700 -0.299 0.000 0.741 272 E HN 0.552 nan 8.360 nan 0.000 0.458 273 T N -0.976 113.546 114.554 -0.054 0.000 2.996 273 T HA -0.089 4.261 4.350 0.000 0.000 0.271 273 T C 1.934 176.677 174.700 0.072 0.000 1.126 273 T CA 0.694 62.815 62.100 0.035 0.000 1.103 273 T CB -0.269 68.692 68.868 0.156 0.000 0.870 273 T HN 0.098 nan 8.240 nan 0.000 0.528 274 L N -0.630 120.674 121.223 0.136 0.000 2.446 274 L HA 0.169 4.510 4.340 0.000 0.000 0.219 274 L C 2.627 179.635 176.870 0.229 0.000 1.116 274 L CA 0.371 55.377 54.840 0.277 0.000 0.844 274 L CB -0.551 41.632 42.059 0.208 0.000 0.970 274 L HN 0.216 nan 8.230 nan 0.000 0.457 275 H N 1.514 120.572 119.070 -0.019 0.000 2.390 275 H HA -0.188 4.368 4.556 0.000 0.000 0.298 275 H C 2.061 177.311 175.328 -0.130 0.000 1.106 275 H CA 1.370 57.392 56.048 -0.043 0.000 1.297 275 H CB -0.264 29.480 29.762 -0.030 0.000 1.375 275 H HN 0.408 nan 8.280 nan 0.000 0.509 276 K N -0.011 120.285 120.400 -0.172 0.000 2.362 276 K HA -0.082 4.238 4.320 0.000 0.000 0.200 276 K C 1.005 177.361 176.600 -0.407 0.000 1.046 276 K CA 1.298 57.381 56.287 -0.339 0.000 0.952 276 K CB -0.157 32.064 32.500 -0.465 0.000 0.753 276 K HN 0.162 nan 8.250 nan 0.000 0.466 277 F N 1.690 121.593 119.950 -0.078 0.000 2.530 277 F HA 0.283 4.810 4.527 0.001 0.000 0.292 277 F C 1.437 177.178 175.800 -0.099 0.000 1.109 277 F CA -0.308 57.609 58.000 -0.138 0.000 1.450 277 F CB -0.156 38.740 39.000 -0.172 0.000 1.114 277 F HN 0.018 nan 8.300 nan 0.000 0.560 278 A N -0.251 122.620 122.820 0.085 0.000 2.264 278 A HA 0.605 4.925 4.320 0.000 0.000 0.304 278 A C 0.570 178.060 177.584 -0.156 0.000 1.100 278 A CA -0.424 51.611 52.037 -0.004 0.000 0.839 278 A CB 0.187 19.232 19.000 0.076 0.000 1.121 278 A HN 0.073 nan 8.150 nan 0.000 0.496 279 S N 0.438 115.892 115.700 -0.410 0.000 2.634 279 S HA 0.357 4.828 4.470 0.000 0.000 0.261 279 S C 0.012 174.382 174.600 -0.384 0.000 1.271 279 S CA -0.534 57.284 58.200 -0.637 0.000 0.985 279 S CB 0.318 62.708 63.200 -1.350 0.000 0.968 279 S HN 0.647 nan 8.310 nan 0.000 0.568 280 K N 1.446 121.692 120.400 -0.257 0.000 2.156 280 K HA 0.533 4.854 4.320 0.000 0.000 0.250 280 K C -2.927 173.789 176.600 0.194 0.000 0.955 280 K CA -2.293 53.996 56.287 0.003 0.000 0.855 280 K CB -0.102 32.378 32.500 -0.033 0.000 1.101 280 K HN 0.315 nan 8.250 nan 0.000 0.434 281 P HA 0.133 nan 4.420 nan 0.000 0.276 281 P C 0.247 177.594 177.300 0.079 0.000 1.244 281 P CA -0.362 62.791 63.100 0.089 0.000 0.801 281 P CB 0.905 32.625 31.700 0.033 0.000 1.006 282 A N 2.056 124.822 122.820 -0.091 0.000 1.972 282 A HA -0.160 4.160 4.320 0.000 0.000 0.219 282 A C 2.183 179.663 177.584 -0.173 0.000 1.169 282 A CA 2.055 53.922 52.037 -0.283 0.000 0.635 282 A CB -1.585 16.921 19.000 -0.824 0.000 0.810 282 A HN 0.683 nan 8.150 nan 0.000 0.446 283 S N -0.814 114.822 115.700 -0.106 0.000 2.469 283 S HA -0.141 4.329 4.470 0.000 0.000 0.238 283 S C 1.632 176.173 174.600 -0.099 0.000 0.998 283 S CA 1.388 59.545 58.200 -0.072 0.000 0.957 283 S CB -0.122 63.051 63.200 -0.046 0.000 0.764 283 S HN 0.734 nan 8.310 nan 0.000 0.514 284 E N -0.341 119.759 120.200 -0.166 0.000 2.330 284 E HA 0.171 4.522 4.350 0.000 0.000 0.200 284 E C 0.337 176.626 176.600 -0.519 0.000 0.922 284 E CA 0.162 56.334 56.400 -0.379 0.000 0.935 284 E CB 0.204 29.541 29.700 -0.605 0.000 0.917 284 E HN 0.656 nan 8.360 nan 0.000 0.491 285 F N 0.505 120.416 119.950 -0.064 0.000 2.653 285 F HA 0.277 4.804 4.527 0.000 0.000 0.304 285 F C -0.144 175.672 175.800 0.027 0.000 1.092 285 F CA -0.248 57.702 58.000 -0.083 0.000 1.279 285 F CB 1.555 40.366 39.000 -0.314 0.000 1.044 285 F HN -0.216 nan 8.300 nan 0.000 0.564 286 V N 1.465 121.441 119.914 0.104 0.000 2.447 286 V HA 0.359 4.480 4.120 0.000 0.000 0.292 286 V C -0.468 175.653 176.094 0.045 0.000 1.021 286 V CA -0.835 61.510 62.300 0.075 0.000 0.850 286 V CB 1.815 33.639 31.823 0.003 0.000 1.005 286 V HN -0.136 nan 8.190 nan 0.000 0.426 287 K N 4.923 125.349 120.400 0.043 0.000 2.274 287 K HA 0.582 4.902 4.320 0.000 0.000 0.262 287 K C -1.139 175.422 176.600 -0.065 0.000 0.961 287 K CA -0.655 55.632 56.287 -0.000 0.000 0.833 287 K CB 1.839 34.347 32.500 0.012 0.000 1.102 287 K HN 0.417 nan 8.250 nan 0.000 0.436 288 I N 5.971 126.501 120.570 -0.067 0.000 2.355 288 I HA 0.332 4.502 4.170 0.000 0.000 0.288 288 I C -0.031 176.038 176.117 -0.082 0.000 0.999 288 I CA -0.710 60.525 61.300 -0.107 0.000 1.163 288 I CB 0.936 38.901 38.000 -0.058 0.000 1.316 288 I HN 0.339 nan 8.210 nan 0.000 0.454 289 L N 5.886 127.040 121.223 -0.115 0.000 2.313 289 L HA 0.339 4.679 4.340 0.000 0.000 0.283 289 L C 1.184 178.003 176.870 -0.085 0.000 1.013 289 L CA -0.661 54.109 54.840 -0.115 0.000 0.816 289 L CB 1.896 43.837 42.059 -0.197 0.000 1.236 289 L HN 0.533 nan 8.230 nan 0.000 0.419 290 D N 0.327 120.701 120.400 -0.043 0.000 2.317 290 D HA -0.054 4.587 4.640 0.000 0.000 0.211 290 D C 0.631 176.922 176.300 -0.015 0.000 0.966 290 D CA 0.552 54.549 54.000 -0.005 0.000 0.876 290 D CB 0.206 41.013 40.800 0.013 0.000 0.927 290 D HN 0.558 nan 8.370 nan 0.000 0.519 291 T N -4.423 110.098 114.554 -0.055 0.000 2.883 291 T HA 0.418 4.768 4.350 0.000 0.000 0.301 291 T C 0.195 174.838 174.700 -0.095 0.000 1.158 291 T CA -0.859 61.237 62.100 -0.007 0.000 1.007 291 T CB 0.561 69.464 68.868 0.059 0.000 1.186 291 T HN -0.200 nan 8.240 nan 0.000 0.499 292 F N 0.356 120.309 119.950 0.004 0.000 2.365 292 F HA 0.149 4.677 4.527 0.001 0.000 0.300 292 F C 2.431 178.205 175.800 -0.044 0.000 1.090 292 F CA 0.686 58.671 58.000 -0.025 0.000 1.408 292 F CB -0.313 38.681 39.000 -0.010 0.000 1.060 292 F HN 0.627 nan 8.300 nan 0.000 0.534 293 E N 0.444 120.719 120.200 0.126 0.000 2.204 293 E HA -0.131 4.219 4.350 0.000 0.000 0.194 293 E C 1.847 178.459 176.600 0.020 0.000 0.989 293 E CA 0.811 57.252 56.400 0.067 0.000 0.824 293 E CB -0.089 29.647 29.700 0.060 0.000 0.756 293 E HN -0.051 nan 8.360 nan 0.000 0.477 294 K N -0.019 120.370 120.400 -0.019 0.000 2.504 294 K HA -0.012 4.309 4.320 0.000 0.000 0.195 294 K C 1.799 178.350 176.600 -0.080 0.000 1.036 294 K CA 0.264 56.525 56.287 -0.043 0.000 0.984 294 K CB -0.196 32.266 32.500 -0.063 0.000 0.788 294 K HN 0.289 nan 8.250 nan 0.000 0.488 295 L N 0.682 121.825 121.223 -0.132 0.000 2.131 295 L HA -0.219 4.121 4.340 0.000 0.000 0.210 295 L C 2.017 178.876 176.870 -0.018 0.000 1.092 295 L CA 1.422 56.097 54.840 -0.276 0.000 0.759 295 L CB -0.194 41.656 42.059 -0.350 0.000 0.903 295 L HN 0.193 nan 8.230 nan 0.000 0.435 296 K N -0.440 120.001 120.400 0.068 0.000 2.057 296 K HA -0.151 4.169 4.320 0.000 0.000 0.206 296 K C 1.625 178.332 176.600 0.179 0.000 1.050 296 K CA 1.389 57.780 56.287 0.172 0.000 0.935 296 K CB -0.171 32.397 32.500 0.113 0.000 0.715 296 K HN 0.206 nan 8.250 nan 0.000 0.439 297 D N 1.045 121.498 120.400 0.089 0.000 2.144 297 D HA -0.138 4.502 4.640 0.000 0.000 0.199 297 D C 1.775 178.125 176.300 0.084 0.000 0.984 297 D CA 0.707 54.745 54.000 0.064 0.000 0.834 297 D CB -0.165 40.650 40.800 0.025 0.000 0.955 297 D HN -0.005 nan 8.370 nan 0.000 0.465 298 L N -0.046 121.235 121.223 0.096 0.000 2.046 298 L HA -0.092 4.248 4.340 0.000 0.000 0.208 298 L C 1.996 179.046 176.870 0.301 0.000 1.077 298 L CA 1.330 56.252 54.840 0.137 0.000 0.747 298 L CB -0.728 41.353 42.059 0.036 0.000 0.896 298 L HN -0.059 nan 8.230 nan 0.000 0.432 299 F N 0.277 120.388 119.950 0.268 0.000 2.171 299 F HA -0.223 4.305 4.527 0.001 0.000 0.300 299 F C 2.630 178.466 175.800 0.060 0.000 1.090 299 F CA 1.951 60.072 58.000 0.202 0.000 1.293 299 F CB -0.929 38.183 39.000 0.187 0.000 1.013 299 F HN 0.359 nan 8.300 nan 0.000 0.486 300 T N -2.386 112.154 114.554 -0.023 0.000 2.857 300 T HA -0.190 4.161 4.350 0.000 0.000 0.266 300 T C 1.935 176.553 174.700 -0.137 0.000 1.048 300 T CA 1.369 63.365 62.100 -0.175 0.000 1.139 300 T CB -0.695 68.136 68.868 -0.062 0.000 0.874 300 T HN 0.546 nan 8.240 nan 0.000 0.455 301 E N 0.560 120.733 120.200 -0.044 0.000 2.106 301 E HA -0.048 4.302 4.350 0.000 0.000 0.192 301 E C 2.223 178.793 176.600 -0.050 0.000 0.984 301 E CA 0.788 57.167 56.400 -0.034 0.000 0.806 301 E CB -0.238 29.465 29.700 0.004 0.000 0.750 301 E HN 0.640 nan 8.360 nan 0.000 0.458 302 L N 0.575 121.778 121.223 -0.034 0.000 2.056 302 L HA -0.202 4.139 4.340 0.000 0.000 0.207 302 L C 2.298 179.088 176.870 -0.133 0.000 1.078 302 L CA 1.381 56.197 54.840 -0.039 0.000 0.749 302 L CB -0.101 41.992 42.059 0.057 0.000 0.901 302 L HN 0.163 nan 8.230 nan 0.000 0.433 303 Q N -0.252 119.394 119.800 -0.257 0.000 2.170 303 Q HA -0.166 4.174 4.340 0.000 0.000 0.203 303 Q C 1.791 177.631 176.000 -0.267 0.000 0.976 303 Q CA 1.113 56.732 55.803 -0.307 0.000 0.858 303 Q CB 0.069 28.533 28.738 -0.456 0.000 0.907 303 Q HN 0.329 nan 8.270 nan 0.000 0.433 304 K N 0.742 121.014 120.400 -0.214 0.000 2.519 304 K HA -0.104 4.216 4.320 0.000 0.000 0.196 304 K C 0.887 177.341 176.600 -0.243 0.000 1.041 304 K CA 0.966 57.134 56.287 -0.197 0.000 0.954 304 K CB 0.084 32.522 32.500 -0.104 0.000 0.774 304 K HN 0.234 nan 8.250 nan 0.000 0.480 305 K N 0.358 120.635 120.400 -0.204 0.000 2.399 305 K HA 0.250 4.570 4.320 0.000 0.000 0.204 305 K C 0.213 176.688 176.600 -0.208 0.000 1.023 305 K CA -0.108 56.122 56.287 -0.096 0.000 1.127 305 K CB 0.520 33.040 32.500 0.033 0.000 0.856 305 K HN 0.023 nan 8.250 nan 0.000 0.514 306 I N 1.580 121.888 120.570 -0.437 0.000 2.325 306 I HA 0.180 4.351 4.170 0.000 0.000 0.291 306 I C -0.677 175.121 176.117 -0.530 0.000 1.019 306 I CA -0.494 60.618 61.300 -0.314 0.000 1.302 306 I CB 0.365 38.228 38.000 -0.228 0.000 1.401 306 I HN -0.039 nan 8.210 nan 0.000 0.485 307 Y N 3.925 124.234 120.300 0.014 0.000 2.562 307 Y HA 0.418 4.968 4.550 0.000 0.000 0.345 307 Y C -0.338 175.579 175.900 0.029 0.000 1.045 307 Y CA -1.087 57.022 58.100 0.016 0.000 1.028 307 Y CB 1.846 40.316 38.460 0.017 0.000 1.297 307 Y HN 0.052 nan 8.280 nan 0.000 0.463 308 V N 4.926 124.960 119.914 0.202 0.000 2.304 308 V HA 0.319 4.439 4.120 0.000 0.000 0.262 308 V C -0.220 175.940 176.094 0.110 0.000 1.061 308 V CA -0.363 62.012 62.300 0.125 0.000 0.872 308 V CB -0.628 31.246 31.823 0.085 0.000 1.077 308 V HN 0.524 nan 8.190 nan 0.000 0.480 309 I N 1.635 122.264 120.570 0.100 0.000 2.433 309 I HA 0.645 4.815 4.170 0.000 0.000 0.292 309 I C 0.752 176.896 176.117 0.045 0.000 1.001 309 I CA -0.503 60.832 61.300 0.059 0.000 1.119 309 I CB 1.944 39.972 38.000 0.047 0.000 1.289 309 I HN 0.619 nan 8.210 nan 0.000 0.438 310 E N 4.174 124.391 120.200 0.028 0.000 2.367 310 E HA 0.427 4.777 4.350 0.000 0.000 0.204 310 E C 0.710 177.316 176.600 0.010 0.000 0.840 310 E CA -0.107 56.305 56.400 0.021 0.000 1.051 310 E CB 0.814 30.526 29.700 0.019 0.000 1.051 310 E HN 0.773 nan 8.360 nan 0.000 0.509 311 G N 0.000 108.803 108.800 0.005 0.000 5.446 311 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 311 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 311 G CA 0.000 45.099 45.100 -0.002 0.000 0.502 311 G HN 0.000 nan 8.290 nan 0.000 0.925