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 1xdd_1_A DATA FIRST_RESID 128 DATA SEQUENCE GNVDLVFLFD GSMSLQPDEF QKILDFMKDV MKKLSNTSYQ FAAVQFSTSY DATA SEQUENCE KTEFDFSDYV KWKDPDALLK HVKHMLLLTN TFGAINYVAT EVFREELGAR DATA SEQUENCE PDATKVLIII TDGEATDSGN IDAAKDIIRY IIGIGKHFQT KESQETLHKF DATA SEQUENCE ASKPASEFVK ILDTFEKLKD LFTELQKKIY VI 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 0.000 174.826 174.900 -0.123 0.000 0.946 128 G CA 0.000 45.062 45.100 -0.063 0.000 0.502 129 N N 0.122 118.741 118.700 -0.135 0.000 2.401 129 N HA 0.463 5.203 4.740 0.000 0.000 0.255 129 N C -0.365 174.977 175.510 -0.281 0.000 1.110 129 N CA 0.015 52.956 53.050 -0.182 0.000 0.949 129 N CB 1.454 39.861 38.487 -0.134 0.000 1.110 129 N HN 0.353 nan 8.380 nan 0.000 0.490 130 V N 2.298 121.938 119.914 -0.458 0.000 2.448 130 V HA 0.264 4.384 4.120 0.000 0.000 0.295 130 V C -0.371 175.438 176.094 -0.476 0.000 1.025 130 V CA -0.899 61.061 62.300 -0.566 0.000 0.859 130 V CB 1.874 33.048 31.823 -1.081 0.000 0.988 130 V HN 0.407 nan 8.190 nan 0.000 0.431 131 D N 4.485 124.709 120.400 -0.293 0.000 2.412 131 D HA 0.465 5.105 4.640 0.000 0.000 0.224 131 D C -0.505 175.848 176.300 0.087 0.000 1.093 131 D CA 0.078 53.938 54.000 -0.234 0.000 0.850 131 D CB 1.865 42.483 40.800 -0.305 0.000 1.046 131 D HN 0.415 nan 8.370 nan 0.000 0.507 132 L N 2.581 123.831 121.223 0.046 0.000 2.329 132 L HA 0.546 4.886 4.340 0.000 0.000 0.279 132 L C -1.185 175.727 176.870 0.070 0.000 1.014 132 L CA -0.670 54.209 54.840 0.064 0.000 0.814 132 L CB 1.532 43.556 42.059 -0.060 0.000 1.257 132 L HN 0.020 nan 8.230 nan 0.000 0.424 133 V N 4.826 124.743 119.914 0.006 0.000 2.487 133 V HA 0.396 4.516 4.120 0.000 0.000 0.298 133 V C -0.540 175.499 176.094 -0.093 0.000 1.028 133 V CA -0.422 61.809 62.300 -0.115 0.000 0.860 133 V CB 1.528 33.242 31.823 -0.182 0.000 0.991 133 V HN 0.486 nan 8.190 nan 0.000 0.427 134 F N 5.095 125.113 119.950 0.114 0.000 2.420 134 F HA 0.539 5.067 4.527 0.000 0.000 0.352 134 F C -0.030 175.901 175.800 0.219 0.000 1.108 134 F CA -0.423 57.688 58.000 0.186 0.000 1.162 134 F CB 1.317 40.420 39.000 0.171 0.000 1.118 134 F HN 0.294 nan 8.300 nan 0.000 0.510 135 L N 7.122 128.599 121.223 0.423 0.000 2.324 135 L HA 0.500 4.840 4.340 0.000 0.000 0.274 135 L C -1.081 176.090 176.870 0.501 0.000 1.012 135 L CA -0.713 54.328 54.840 0.335 0.000 0.859 135 L CB 0.072 42.204 42.059 0.121 0.000 1.224 135 L HN 0.423 nan 8.230 nan 0.000 0.429 136 F N 1.499 121.651 119.950 0.337 0.000 2.495 136 F HA 0.573 5.100 4.527 0.000 0.000 0.327 136 F C -0.007 175.826 175.800 0.055 0.000 1.103 136 F CA -1.058 57.080 58.000 0.230 0.000 0.949 136 F CB 0.848 39.885 39.000 0.062 0.000 1.142 136 F HN 0.411 nan 8.300 nan 0.000 0.457 137 D N 2.402 122.747 120.400 -0.092 0.000 2.417 137 D HA 0.198 4.838 4.640 0.000 0.000 0.250 137 D C 0.546 176.758 176.300 -0.147 0.000 1.166 137 D CA 0.221 53.867 54.000 -0.589 0.000 0.881 137 D CB 1.644 42.301 40.800 -0.238 0.000 1.164 137 D HN 0.931 nan 8.370 nan 0.000 0.467 138 G N 2.385 111.043 108.800 -0.236 0.000 4.044 138 G HA2 0.140 4.100 3.960 0.000 0.000 0.297 138 G HA3 0.140 4.100 3.960 0.000 0.000 0.297 138 G C 0.515 175.479 174.900 0.107 0.000 1.101 138 G CA -0.106 45.049 45.100 0.091 0.000 0.884 138 G HN 0.499 nan 8.290 nan 0.000 0.538 139 S N -0.134 115.568 115.700 0.003 0.000 2.596 139 S HA 0.185 4.655 4.470 0.000 0.000 0.260 139 S C 1.875 176.494 174.600 0.031 0.000 1.336 139 S CA 0.072 58.259 58.200 -0.022 0.000 0.993 139 S CB 0.805 63.970 63.200 -0.059 0.000 0.923 139 S HN 0.409 nan 8.310 nan 0.000 0.567 140 M N 0.542 120.102 119.600 -0.067 0.000 2.476 140 M HA -0.028 4.452 4.480 0.000 0.000 0.262 140 M C 1.700 177.972 176.300 -0.048 0.000 1.079 140 M CA 1.605 56.839 55.300 -0.111 0.000 1.104 140 M CB -0.883 31.652 32.600 -0.109 0.000 1.409 140 M HN 0.738 nan 8.290 nan 0.000 0.467 141 S N 1.090 116.789 115.700 -0.002 0.000 2.481 141 S HA 0.144 4.615 4.470 0.000 0.000 0.231 141 S C 0.818 175.465 174.600 0.078 0.000 0.996 141 S CA -0.025 58.199 58.200 0.040 0.000 0.942 141 S CB -0.756 62.463 63.200 0.031 0.000 0.768 141 S HN 0.562 nan 8.310 nan 0.000 0.520 142 L N 2.655 123.945 121.223 0.111 0.000 2.331 142 L HA 0.296 4.637 4.340 0.000 0.000 0.278 142 L C 0.541 177.460 176.870 0.083 0.000 1.106 142 L CA -0.532 54.365 54.840 0.095 0.000 0.824 142 L CB 0.655 42.797 42.059 0.138 0.000 1.142 142 L HN 0.211 nan 8.230 nan 0.000 0.443 143 Q N 3.966 123.747 119.800 -0.032 0.000 2.382 143 Q HA 0.167 4.507 4.340 0.000 0.000 0.229 143 Q C -1.573 174.417 176.000 -0.016 0.000 1.006 143 Q CA -1.708 54.077 55.803 -0.030 0.000 0.916 143 Q CB 0.684 29.383 28.738 -0.064 0.000 1.235 143 Q HN 0.321 nan 8.270 nan 0.000 0.512 144 P HA -0.166 nan 4.420 nan 0.000 0.218 144 P C 0.714 178.029 177.300 0.024 0.000 1.149 144 P CA 1.386 64.513 63.100 0.044 0.000 0.817 144 P CB 0.189 31.906 31.700 0.028 0.000 0.785 145 D N 0.153 120.531 120.400 -0.035 0.000 2.149 145 D HA -0.170 4.471 4.640 0.000 0.000 0.201 145 D C 1.490 177.710 176.300 -0.132 0.000 0.972 145 D CA 1.079 55.043 54.000 -0.059 0.000 0.835 145 D CB -0.718 40.051 40.800 -0.052 0.000 0.966 145 D HN 0.232 nan 8.370 nan 0.000 0.476 146 E N -0.166 119.870 120.200 -0.274 0.000 2.051 146 E HA -0.144 4.206 4.350 0.000 0.000 0.192 146 E C 1.952 178.337 176.600 -0.358 0.000 0.991 146 E CA 0.800 56.811 56.400 -0.649 0.000 0.799 146 E CB -0.374 28.612 29.700 -1.190 0.000 0.748 146 E HN 0.252 nan 8.360 nan 0.000 0.449 147 F N 1.964 121.709 119.950 -0.341 0.000 2.134 147 F HA -0.223 4.304 4.527 0.000 0.000 0.299 147 F C 2.531 178.216 175.800 -0.192 0.000 1.097 147 F CA 1.702 59.537 58.000 -0.274 0.000 1.264 147 F CB -0.093 38.665 39.000 -0.403 0.000 1.001 147 F HN -0.087 nan 8.300 nan 0.000 0.479 148 Q N 0.852 120.618 119.800 -0.057 0.000 2.124 148 Q HA -0.187 4.153 4.340 0.000 0.000 0.202 148 Q C 2.065 177.966 176.000 -0.165 0.000 0.977 148 Q CA 1.843 57.565 55.803 -0.134 0.000 0.850 148 Q CB -0.241 28.470 28.738 -0.044 0.000 0.901 148 Q HN 0.393 nan 8.270 nan 0.000 0.429 149 K N -0.344 119.990 120.400 -0.109 0.000 2.097 149 K HA -0.110 4.210 4.320 0.000 0.000 0.206 149 K C 1.999 178.568 176.600 -0.051 0.000 1.049 149 K CA 1.477 57.737 56.287 -0.045 0.000 0.933 149 K CB -0.192 32.335 32.500 0.045 0.000 0.717 149 K HN 0.271 nan 8.250 nan 0.000 0.442 150 I N 1.138 121.650 120.570 -0.096 0.000 2.163 150 I HA -0.317 3.854 4.170 0.000 0.000 0.243 150 I C 2.116 178.036 176.117 -0.329 0.000 1.085 150 I CA 1.304 62.512 61.300 -0.154 0.000 1.347 150 I CB -0.299 37.600 38.000 -0.168 0.000 1.044 150 I HN 0.121 nan 8.210 nan 0.000 0.408 151 L N 0.073 120.999 121.223 -0.495 0.000 2.046 151 L HA -0.231 4.109 4.340 0.000 0.000 0.208 151 L C 2.159 178.796 176.870 -0.388 0.000 1.077 151 L CA 1.223 55.731 54.840 -0.552 0.000 0.747 151 L CB -0.775 40.966 42.059 -0.529 0.000 0.896 151 L HN 0.278 nan 8.230 nan 0.000 0.432 152 D N -0.189 120.049 120.400 -0.269 0.000 2.144 152 D HA -0.206 4.434 4.640 0.000 0.000 0.200 152 D C 1.939 178.084 176.300 -0.258 0.000 0.978 152 D CA 1.149 55.009 54.000 -0.233 0.000 0.833 152 D CB -0.167 40.538 40.800 -0.158 0.000 0.961 152 D HN 0.222 nan 8.370 nan 0.000 0.470 153 F N 1.216 120.967 119.950 -0.331 0.000 2.126 153 F HA -0.161 4.366 4.527 0.000 0.000 0.299 153 F C 2.318 177.872 175.800 -0.411 0.000 1.096 153 F CA 1.282 59.088 58.000 -0.323 0.000 1.255 153 F CB -0.208 38.677 39.000 -0.191 0.000 0.997 153 F HN -0.160 nan 8.300 nan 0.000 0.479 154 M N -0.040 119.226 119.600 -0.557 0.000 2.132 154 M HA -0.188 4.293 4.480 0.000 0.000 0.263 154 M C 2.116 177.974 176.300 -0.736 0.000 1.065 154 M CA 1.685 56.401 55.300 -0.973 0.000 1.122 154 M CB -0.427 31.444 32.600 -1.214 0.000 1.365 154 M HN -0.009 nan 8.290 nan 0.000 0.411 155 K N 0.270 120.346 120.400 -0.540 0.000 2.057 155 K HA -0.156 4.164 4.320 0.000 0.000 0.207 155 K C 1.545 177.891 176.600 -0.424 0.000 1.049 155 K CA 1.308 57.347 56.287 -0.413 0.000 0.931 155 K CB -0.165 32.139 32.500 -0.326 0.000 0.714 155 K HN 0.250 nan 8.250 nan 0.000 0.440 156 D N 0.359 120.425 120.400 -0.557 0.000 2.097 156 D HA -0.133 4.507 4.640 0.000 0.000 0.195 156 D C 1.967 177.954 176.300 -0.522 0.000 0.989 156 D CA 0.961 54.519 54.000 -0.736 0.000 0.827 156 D CB -0.281 39.685 40.800 -1.389 0.000 0.966 156 D HN -0.084 nan 8.370 nan 0.000 0.456 157 V N 1.034 120.638 119.914 -0.516 0.000 2.287 157 V HA -0.264 3.856 4.120 0.000 0.000 0.248 157 V C 2.511 178.490 176.094 -0.192 0.000 1.053 157 V CA 1.520 63.702 62.300 -0.197 0.000 1.027 157 V CB -0.429 31.279 31.823 -0.192 0.000 0.646 157 V HN 0.222 nan 8.190 nan 0.000 0.447 158 M N -0.903 118.463 119.600 -0.390 0.000 2.229 158 M HA -0.178 4.303 4.480 0.000 0.000 0.264 158 M C 2.234 178.426 176.300 -0.179 0.000 1.063 158 M CA 1.732 56.701 55.300 -0.552 0.000 1.114 158 M CB -0.465 31.729 32.600 -0.677 0.000 1.387 158 M HN 0.221 nan 8.290 nan 0.000 0.420 159 K N 0.630 120.942 120.400 -0.147 0.000 2.001 159 K HA -0.186 4.134 4.320 0.000 0.000 0.208 159 K C 1.987 178.596 176.600 0.015 0.000 1.048 159 K CA 1.425 57.679 56.287 -0.054 0.000 0.932 159 K CB -0.190 32.257 32.500 -0.087 0.000 0.715 159 K HN -0.009 nan 8.250 nan 0.000 0.437 160 K N 1.351 121.777 120.400 0.045 0.000 2.144 160 K HA -0.162 4.158 4.320 0.000 0.000 0.209 160 K C 1.271 177.900 176.600 0.049 0.000 1.047 160 K CA 1.586 57.926 56.287 0.087 0.000 0.927 160 K CB -0.121 32.488 32.500 0.181 0.000 0.716 160 K HN 0.126 nan 8.250 nan 0.000 0.454 161 L N 1.084 122.336 121.223 0.049 0.000 2.769 161 L HA 0.210 4.550 4.340 0.000 0.000 0.240 161 L C -0.065 176.924 176.870 0.199 0.000 1.163 161 L CA -0.420 54.461 54.840 0.068 0.000 0.962 161 L CB 0.188 42.222 42.059 -0.042 0.000 1.258 161 L HN 0.103 nan 8.230 nan 0.000 0.513 162 S N -0.174 115.635 115.700 0.182 0.000 2.568 162 S HA 0.103 4.573 4.470 0.000 0.000 0.282 162 S C 0.861 175.559 174.600 0.163 0.000 1.338 162 S CA -0.297 58.035 58.200 0.219 0.000 1.045 162 S CB 0.836 64.120 63.200 0.139 0.000 0.873 162 S HN 0.491 nan 8.310 nan 0.000 0.516 163 N N -1.403 117.399 118.700 0.169 0.000 2.941 163 N HA -0.168 4.573 4.740 0.000 0.000 0.201 163 N C 0.387 175.970 175.510 0.122 0.000 0.944 163 N CA 1.805 54.924 53.050 0.115 0.000 1.027 163 N CB -2.344 36.187 38.487 0.074 0.000 0.992 163 N HN 1.026 nan 8.380 nan 0.000 0.585 164 T N -1.559 113.095 114.554 0.167 0.000 2.770 164 T HA 0.454 4.804 4.350 0.000 0.000 0.281 164 T C 1.286 176.102 174.700 0.193 0.000 0.981 164 T CA 0.249 62.459 62.100 0.182 0.000 0.955 164 T CB 1.315 70.337 68.868 0.257 0.000 1.060 164 T HN 0.256 nan 8.240 nan 0.000 0.531 165 S N -1.183 114.611 115.700 0.155 0.000 2.679 165 S HA 0.168 4.638 4.470 0.000 0.000 0.233 165 S C -0.251 174.377 174.600 0.047 0.000 0.951 165 S CA -0.838 57.418 58.200 0.092 0.000 0.973 165 S CB -1.126 62.086 63.200 0.021 0.000 0.778 165 S HN 0.598 nan 8.310 nan 0.000 0.477 166 Y N 2.733 123.003 120.300 -0.051 0.000 2.511 166 Y HA 0.256 4.806 4.550 0.000 0.000 0.332 166 Y C 1.064 176.792 175.900 -0.287 0.000 1.177 166 Y CA 0.246 58.192 58.100 -0.257 0.000 1.422 166 Y CB 0.432 38.671 38.460 -0.369 0.000 1.271 166 Y HN 0.367 nan 8.280 nan 0.000 0.550 167 Q N 2.825 122.446 119.800 -0.298 0.000 2.306 167 Q HA 0.532 4.872 4.340 0.000 0.000 0.265 167 Q C -1.528 174.203 176.000 -0.448 0.000 1.022 167 Q CA -0.820 54.870 55.803 -0.188 0.000 0.853 167 Q CB 1.859 30.592 28.738 -0.009 0.000 1.327 167 Q HN 0.518 nan 8.270 nan 0.000 0.449 168 F N 0.210 120.151 119.950 -0.015 0.000 2.546 168 F HA 0.797 5.324 4.527 0.000 0.000 0.320 168 F C -0.020 175.845 175.800 0.109 0.000 1.076 168 F CA -0.835 57.212 58.000 0.078 0.000 0.928 168 F CB 1.905 40.882 39.000 -0.038 0.000 1.189 168 F HN 0.535 nan 8.300 nan 0.000 0.465 169 A N 1.087 123.830 122.820 -0.127 0.000 2.515 169 A HA 0.977 5.297 4.320 0.000 0.000 0.296 169 A C -1.690 175.548 177.584 -0.576 0.000 1.094 169 A CA -0.700 50.923 52.037 -0.689 0.000 0.718 169 A CB 1.566 19.863 19.000 -1.171 0.000 1.307 169 A HN 1.156 nan 8.150 nan 0.000 0.408 170 A N 0.246 122.544 122.820 -0.869 0.000 2.422 170 A HA 0.712 5.032 4.320 0.000 0.000 0.302 170 A C -1.383 176.145 177.584 -0.094 0.000 1.041 170 A CA -0.454 51.414 52.037 -0.280 0.000 0.708 170 A CB 1.519 20.356 19.000 -0.272 0.000 1.257 170 A HN 1.433 nan 8.150 nan 0.000 0.414 171 V N 2.495 122.471 119.914 0.103 0.000 2.531 171 V HA 0.411 4.531 4.120 0.000 0.000 0.301 171 V C -0.077 175.887 176.094 -0.218 0.000 1.034 171 V CA -0.487 61.824 62.300 0.017 0.000 0.865 171 V CB 1.619 33.483 31.823 0.068 0.000 0.995 171 V HN 0.998 nan 8.190 nan 0.000 0.424 172 Q N 4.100 123.642 119.800 -0.430 0.000 2.243 172 Q HA 0.621 4.962 4.340 0.000 0.000 0.252 172 Q C -1.372 174.493 176.000 -0.225 0.000 0.909 172 Q CA -0.515 54.801 55.803 -0.811 0.000 0.922 172 Q CB 1.429 29.780 28.738 -0.644 0.000 1.215 172 Q HN 0.723 nan 8.270 nan 0.000 0.427 173 F N 1.062 120.830 119.950 -0.304 0.000 2.551 173 F HA 0.745 5.273 4.527 0.000 0.000 0.316 173 F C -0.449 175.309 175.800 -0.069 0.000 1.089 173 F CA -0.677 57.272 58.000 -0.085 0.000 0.915 173 F CB 1.833 40.874 39.000 0.069 0.000 1.186 173 F HN 0.495 nan 8.300 nan 0.000 0.456 174 S N 1.275 116.924 115.700 -0.085 0.000 3.962 174 S HA 0.203 4.673 4.470 0.000 0.000 0.175 174 S C 1.170 175.751 174.600 -0.030 0.000 1.091 174 S CA 0.701 58.816 58.200 -0.143 0.000 1.174 174 S CB 0.341 63.448 63.200 -0.154 0.000 1.845 174 S HN 0.780 nan 8.310 nan 0.000 0.835 175 T N 2.260 116.745 114.554 -0.115 0.000 2.851 175 T HA 0.195 4.546 4.350 0.000 0.000 0.262 175 T C 0.990 175.474 174.700 -0.359 0.000 1.043 175 T CA 1.220 63.237 62.100 -0.139 0.000 1.140 175 T CB -0.234 68.561 68.868 -0.121 0.000 0.872 175 T HN 0.651 nan 8.240 nan 0.000 0.446 176 S N -0.361 115.049 115.700 -0.483 0.000 2.823 176 S HA 0.703 5.173 4.470 0.000 0.000 0.316 176 S C -1.537 172.546 174.600 -0.861 0.000 1.116 176 S CA -1.011 56.635 58.200 -0.923 0.000 0.911 176 S CB 0.943 63.848 63.200 -0.492 0.000 1.276 176 S HN 0.330 nan 8.310 nan 0.000 0.565 177 Y N -0.477 119.672 120.300 -0.253 0.000 2.477 177 Y HA 0.729 5.279 4.550 0.000 0.000 0.347 177 Y C -0.156 175.471 175.900 -0.455 0.000 0.981 177 Y CA -0.895 56.906 58.100 -0.499 0.000 1.033 177 Y CB 2.008 39.804 38.460 -1.107 0.000 1.245 177 Y HN 0.782 nan 8.280 nan 0.000 0.455 178 K N 1.157 121.435 120.400 -0.204 0.000 2.535 178 K HA 0.397 4.717 4.320 0.000 0.000 0.250 178 K C -1.408 175.206 176.600 0.024 0.000 0.948 178 K CA -0.539 55.714 56.287 -0.055 0.000 0.796 178 K CB 1.612 34.097 32.500 -0.025 0.000 1.216 178 K HN 0.725 nan 8.250 nan 0.000 0.432 179 T N 4.192 118.830 114.554 0.140 0.000 2.743 179 T HA 0.045 4.395 4.350 0.000 0.000 0.290 179 T C 0.947 175.699 174.700 0.086 0.000 0.908 179 T CA -0.249 61.922 62.100 0.117 0.000 1.092 179 T CB 0.733 69.686 68.868 0.141 0.000 0.882 179 T HN 0.508 nan 8.240 nan 0.000 0.531 180 E N 2.454 122.697 120.200 0.072 0.000 2.072 180 E HA 0.040 4.390 4.350 0.000 0.000 0.190 180 E C 0.422 177.159 176.600 0.229 0.000 0.982 180 E CA 0.936 57.430 56.400 0.157 0.000 0.803 180 E CB 0.130 29.976 29.700 0.244 0.000 0.755 180 E HN 0.790 nan 8.360 nan 0.000 0.453 181 F N 0.120 120.122 119.950 0.087 0.000 2.665 181 F HA 0.410 4.937 4.527 0.000 0.000 0.308 181 F C -1.281 174.526 175.800 0.012 0.000 1.112 181 F CA -1.589 56.450 58.000 0.066 0.000 0.972 181 F CB 1.098 40.145 39.000 0.079 0.000 1.295 181 F HN -0.266 nan 8.300 nan 0.000 0.440 182 D N 1.602 122.105 120.400 0.172 0.000 2.569 182 D HA 0.389 5.029 4.640 0.000 0.000 0.266 182 D C 0.524 176.918 176.300 0.157 0.000 1.164 182 D CA -0.669 53.303 54.000 -0.047 0.000 1.071 182 D CB 0.494 41.273 40.800 -0.035 0.000 1.183 182 D HN 0.446 nan 8.370 nan 0.000 0.613 183 F N -0.221 119.857 119.950 0.213 0.000 2.102 183 F HA -0.152 4.375 4.527 0.000 0.000 0.298 183 F C 2.669 178.651 175.800 0.304 0.000 1.105 183 F CA 1.355 59.512 58.000 0.262 0.000 1.239 183 F CB -0.450 38.631 39.000 0.135 0.000 0.991 183 F HN 0.190 nan 8.300 nan 0.000 0.474 184 S N -0.014 115.923 115.700 0.395 0.000 2.370 184 S HA -0.214 4.256 4.470 0.000 0.000 0.226 184 S C 1.599 176.380 174.600 0.301 0.000 1.033 184 S CA 1.607 59.980 58.200 0.288 0.000 1.011 184 S CB -0.454 62.875 63.200 0.214 0.000 0.852 184 S HN 0.366 nan 8.310 nan 0.000 0.457 185 D N 0.219 120.828 120.400 0.348 0.000 2.123 185 D HA -0.127 4.513 4.640 0.000 0.000 0.196 185 D C 1.665 178.215 176.300 0.417 0.000 0.992 185 D CA 1.146 55.387 54.000 0.401 0.000 0.833 185 D CB -0.446 40.586 40.800 0.387 0.000 0.954 185 D HN 0.528 nan 8.370 nan 0.000 0.455 186 Y N 1.656 122.157 120.300 0.335 0.000 2.181 186 Y HA -0.197 4.353 4.550 0.000 0.000 0.288 186 Y C 2.173 178.220 175.900 0.245 0.000 1.146 186 Y CA 1.066 59.328 58.100 0.270 0.000 1.164 186 Y CB -0.266 38.455 38.460 0.435 0.000 0.982 186 Y HN -0.215 nan 8.280 nan 0.000 0.515 187 V N 0.761 120.786 119.914 0.184 0.000 2.626 187 V HA -0.257 3.863 4.120 0.000 0.000 0.252 187 V C 2.152 178.215 176.094 -0.053 0.000 1.067 187 V CA 2.110 64.432 62.300 0.036 0.000 1.081 187 V CB -0.488 31.425 31.823 0.151 0.000 0.686 187 V HN 0.356 nan 8.190 nan 0.000 0.468 188 K N -1.617 118.774 120.400 -0.016 0.000 2.076 188 K HA -0.115 4.205 4.320 0.000 0.000 0.204 188 K C 1.938 178.337 176.600 -0.335 0.000 1.051 188 K CA 1.592 57.774 56.287 -0.176 0.000 0.949 188 K CB -0.118 32.268 32.500 -0.190 0.000 0.726 188 K HN 0.503 nan 8.250 nan 0.000 0.443 189 W N 0.840 122.066 121.300 -0.123 0.000 2.640 189 W HA 0.132 4.792 4.660 0.000 0.000 0.271 189 W C 0.133 176.523 176.519 -0.215 0.000 1.218 189 W CA -0.318 56.941 57.345 -0.143 0.000 1.382 189 W CB 0.512 29.894 29.460 -0.130 0.000 1.067 189 W HN -0.188 nan 8.180 nan 0.000 0.590 190 K N 1.445 121.750 120.400 -0.159 0.000 3.078 190 K HA -0.268 4.052 4.320 0.000 0.000 0.261 190 K C -0.999 175.539 176.600 -0.104 0.000 0.947 190 K CA 1.336 57.409 56.287 -0.356 0.000 0.702 190 K CB -1.540 30.784 32.500 -0.294 0.000 1.318 190 K HN 0.212 nan 8.250 nan 0.000 0.473 191 D N -0.966 119.415 120.400 -0.033 0.000 2.402 191 D HA 0.258 4.898 4.640 0.000 0.000 0.252 191 D C -1.924 174.309 176.300 -0.112 0.000 1.294 191 D CA -2.296 51.685 54.000 -0.031 0.000 0.948 191 D CB 1.642 42.459 40.800 0.028 0.000 1.202 191 D HN -0.251 nan 8.370 nan 0.000 0.561 192 P HA -0.134 nan 4.420 nan 0.000 0.216 192 P C 0.741 177.913 177.300 -0.214 0.000 1.154 192 P CA 1.050 64.037 63.100 -0.190 0.000 0.865 192 P CB 0.362 31.954 31.700 -0.180 0.000 0.789 193 D N -0.703 119.591 120.400 -0.176 0.000 2.117 193 D HA -0.112 4.528 4.640 0.000 0.000 0.198 193 D C 1.964 178.133 176.300 -0.219 0.000 0.982 193 D CA 1.562 55.455 54.000 -0.178 0.000 0.828 193 D CB -0.495 40.224 40.800 -0.135 0.000 0.967 193 D HN 0.114 nan 8.370 nan 0.000 0.464 194 A N 1.075 123.757 122.820 -0.230 0.000 1.898 194 A HA -0.084 4.236 4.320 0.000 0.000 0.216 194 A C 2.410 179.730 177.584 -0.440 0.000 1.181 194 A CA 0.745 52.581 52.037 -0.335 0.000 0.620 194 A CB -0.765 18.042 19.000 -0.322 0.000 0.819 194 A HN 0.141 nan 8.150 nan 0.000 0.442 195 L N -0.959 120.013 121.223 -0.419 0.000 2.141 195 L HA -0.056 4.284 4.340 0.000 0.000 0.209 195 L C 1.621 178.345 176.870 -0.244 0.000 1.094 195 L CA 0.781 55.339 54.840 -0.471 0.000 0.763 195 L CB -0.240 41.320 42.059 -0.832 0.000 0.908 195 L HN 0.310 nan 8.230 nan 0.000 0.437 196 L N -0.800 120.298 121.223 -0.208 0.000 2.741 196 L HA 0.060 4.400 4.340 0.000 0.000 0.237 196 L C 2.026 178.805 176.870 -0.152 0.000 1.178 196 L CA -0.006 54.774 54.840 -0.100 0.000 0.973 196 L CB -0.046 41.936 42.059 -0.128 0.000 1.255 196 L HN 0.130 nan 8.230 nan 0.000 0.498 197 K N 0.062 120.287 120.400 -0.291 0.000 2.103 197 K HA -0.086 4.234 4.320 0.000 0.000 0.204 197 K C 0.815 177.231 176.600 -0.306 0.000 1.052 197 K CA 1.173 57.230 56.287 -0.384 0.000 0.945 197 K CB 0.124 32.242 32.500 -0.637 0.000 0.722 197 K HN 0.483 nan 8.250 nan 0.000 0.443 198 H N -0.407 118.656 119.070 -0.013 0.000 2.524 198 H HA 0.162 4.718 4.556 0.000 0.000 0.299 198 H C -0.650 174.719 175.328 0.068 0.000 1.074 198 H CA -0.826 55.233 56.048 0.017 0.000 1.115 198 H CB 0.662 30.423 29.762 -0.002 0.000 1.522 198 H HN -0.145 nan 8.280 nan 0.000 0.543 199 V N 2.397 122.413 119.914 0.171 0.000 2.521 199 V HA -0.003 4.117 4.120 0.000 0.000 0.286 199 V C 0.421 176.666 176.094 0.252 0.000 1.034 199 V CA 0.051 62.494 62.300 0.239 0.000 1.045 199 V CB 0.582 32.572 31.823 0.279 0.000 0.974 199 V HN 0.293 nan 8.190 nan 0.000 0.480 200 K N 3.454 123.982 120.400 0.213 0.000 2.206 200 K HA 0.330 4.650 4.320 0.000 0.000 0.264 200 K C -0.226 176.451 176.600 0.127 0.000 0.967 200 K CA -0.603 55.769 56.287 0.141 0.000 0.844 200 K CB 1.304 33.845 32.500 0.068 0.000 1.099 200 K HN 0.826 nan 8.250 nan 0.000 0.441 201 H N 3.568 122.518 119.070 -0.199 0.000 2.899 201 H HA 0.051 4.608 4.556 0.000 0.000 0.303 201 H C 1.012 176.158 175.328 -0.303 0.000 1.042 201 H CA -0.131 55.583 56.048 -0.556 0.000 1.479 201 H CB 0.646 29.806 29.762 -1.003 0.000 1.493 201 H HN 0.487 nan 8.280 nan 0.000 0.534 202 M N 4.236 123.830 119.600 -0.011 0.000 2.099 202 M HA -0.089 4.391 4.480 0.000 0.000 0.262 202 M C 0.955 177.123 176.300 -0.220 0.000 1.067 202 M CA 1.111 56.346 55.300 -0.107 0.000 1.124 202 M CB 0.170 32.721 32.600 -0.082 0.000 1.353 202 M HN 0.750 nan 8.290 nan 0.000 0.410 203 L N -0.055 120.979 121.223 -0.314 0.000 3.754 203 L HA -0.242 4.098 4.340 0.000 0.000 0.410 203 L C -0.185 176.560 176.870 -0.209 0.000 1.230 203 L CA -0.343 54.260 54.840 -0.394 0.000 0.901 203 L CB -1.945 39.822 42.059 -0.486 0.000 1.982 203 L HN 0.292 nan 8.230 nan 0.000 0.822 204 L N -1.938 119.196 121.223 -0.148 0.000 2.845 204 L HA 0.546 4.886 4.340 0.000 0.000 0.223 204 L C 0.830 177.648 176.870 -0.085 0.000 1.981 204 L CA -0.964 53.809 54.840 -0.110 0.000 2.671 204 L CB 0.204 42.199 42.059 -0.106 0.000 2.610 204 L HN -0.039 nan 8.230 nan 0.000 0.629 205 L N -0.817 120.368 121.223 -0.063 0.000 2.891 205 L HA 0.375 4.715 4.340 0.000 0.000 0.216 205 L C -0.292 176.569 176.870 -0.014 0.000 1.209 205 L CA -0.261 54.563 54.840 -0.028 0.000 0.957 205 L CB 0.614 42.674 42.059 0.001 0.000 1.876 205 L HN 0.422 nan 8.230 nan 0.000 0.532 206 T N 0.349 114.939 114.554 0.060 0.000 3.410 206 T HA 0.227 4.577 4.350 0.000 0.000 0.328 206 T C -0.378 174.506 174.700 0.306 0.000 1.567 206 T CA -0.458 61.736 62.100 0.157 0.000 1.626 206 T CB -0.338 68.601 68.868 0.118 0.000 0.939 206 T HN 0.263 nan 8.240 nan 0.000 0.656 207 N N 1.849 120.774 118.700 0.375 0.000 3.124 207 N HA 0.144 4.884 4.740 0.000 0.000 0.284 207 N C 1.240 176.910 175.510 0.267 0.000 1.209 207 N CA -0.086 53.169 53.050 0.341 0.000 1.149 207 N CB 0.846 39.526 38.487 0.323 0.000 1.434 207 N HN 0.368 nan 8.380 nan 0.000 0.529 208 T N -0.499 114.095 114.554 0.066 0.000 2.904 208 T HA -0.017 4.334 4.350 0.000 0.000 0.267 208 T C 1.539 175.989 174.700 -0.417 0.000 1.059 208 T CA 0.891 62.713 62.100 -0.463 0.000 1.137 208 T CB -0.150 68.272 68.868 -0.743 0.000 0.879 208 T HN 0.334 nan 8.240 nan 0.000 0.467 209 F N 1.729 121.648 119.950 -0.052 0.000 2.075 209 F HA 0.054 4.581 4.527 0.000 0.000 0.297 209 F C 2.782 178.557 175.800 -0.043 0.000 1.113 209 F CA 1.202 59.235 58.000 0.055 0.000 1.218 209 F CB -0.899 38.193 39.000 0.152 0.000 0.984 209 F HN 0.226 nan 8.300 nan 0.000 0.472 210 G N -0.656 108.252 108.800 0.179 0.000 2.422 210 G HA2 -0.178 3.782 3.960 0.000 0.000 0.218 210 G HA3 -0.178 3.782 3.960 0.000 0.000 0.218 210 G C 1.846 176.463 174.900 -0.472 0.000 1.146 210 G CA 0.763 45.869 45.100 0.009 0.000 0.769 210 G HN 0.456 nan 8.290 nan 0.000 0.547 211 A N 0.882 123.352 122.820 -0.583 0.000 1.902 211 A HA 0.019 4.339 4.320 0.000 0.000 0.217 211 A C 2.381 179.704 177.584 -0.436 0.000 1.181 211 A CA 1.300 52.864 52.037 -0.789 0.000 0.623 211 A CB -0.364 18.164 19.000 -0.787 0.000 0.818 211 A HN 0.379 nan 8.150 nan 0.000 0.443 212 I N 0.040 120.406 120.570 -0.340 0.000 2.286 212 I HA -0.258 3.912 4.170 0.000 0.000 0.248 212 I C 2.164 178.238 176.117 -0.071 0.000 1.115 212 I CA 1.121 62.319 61.300 -0.171 0.000 1.392 212 I CB -0.417 37.503 38.000 -0.134 0.000 1.065 212 I HN 0.353 nan 8.210 nan 0.000 0.418 213 N N 0.133 118.791 118.700 -0.069 0.000 2.188 213 N HA -0.216 4.524 4.740 0.000 0.000 0.184 213 N C 1.870 177.360 175.510 -0.034 0.000 1.018 213 N CA 1.221 54.258 53.050 -0.022 0.000 0.858 213 N CB -0.298 38.195 38.487 0.010 0.000 0.989 213 N HN 0.384 nan 8.380 nan 0.000 0.426 214 Y N 2.231 122.373 120.300 -0.262 0.000 2.128 214 Y HA -0.228 4.322 4.550 0.000 0.000 0.284 214 Y C 2.338 178.167 175.900 -0.119 0.000 1.154 214 Y CA 1.404 59.366 58.100 -0.230 0.000 1.149 214 Y CB -0.408 37.774 38.460 -0.464 0.000 0.976 214 Y HN -0.231 nan 8.280 nan 0.000 0.505 215 V N 0.507 120.434 119.914 0.021 0.000 2.287 215 V HA -0.374 3.747 4.120 0.000 0.000 0.248 215 V C 2.671 178.810 176.094 0.075 0.000 1.053 215 V CA 2.008 64.310 62.300 0.004 0.000 1.027 215 V CB -1.614 30.249 31.823 0.067 0.000 0.646 215 V HN 0.597 nan 8.190 nan 0.000 0.447 216 A N 0.309 123.192 122.820 0.105 0.000 1.972 216 A HA -0.198 4.122 4.320 0.000 0.000 0.219 216 A C 2.384 180.015 177.584 0.079 0.000 1.169 216 A CA 2.519 54.642 52.037 0.144 0.000 0.635 216 A CB -0.651 18.384 19.000 0.059 0.000 0.810 216 A HN 0.665 nan 8.150 nan 0.000 0.446 217 T N -4.671 109.871 114.554 -0.020 0.000 3.023 217 T HA 0.160 4.510 4.350 0.000 0.000 0.249 217 T C 1.275 175.909 174.700 -0.110 0.000 1.050 217 T CA 0.726 62.798 62.100 -0.046 0.000 1.088 217 T CB 0.178 69.020 68.868 -0.044 0.000 0.946 217 T HN 0.333 nan 8.240 nan 0.000 0.480 218 E N 0.596 120.637 120.200 -0.264 0.000 2.447 218 E HA 0.265 4.615 4.350 0.000 0.000 0.204 218 E C 1.810 178.240 176.600 -0.284 0.000 0.977 218 E CA 0.297 56.481 56.400 -0.361 0.000 0.950 218 E CB 0.895 30.110 29.700 -0.809 0.000 0.975 218 E HN 0.401 nan 8.360 nan 0.000 0.496 219 V N -0.154 119.613 119.914 -0.245 0.000 2.806 219 V HA 0.107 4.228 4.120 0.000 0.000 0.239 219 V C 0.730 176.758 176.094 -0.110 0.000 1.113 219 V CA 0.361 62.513 62.300 -0.246 0.000 1.137 219 V CB -0.012 31.590 31.823 -0.368 0.000 0.865 219 V HN 0.047 nan 8.190 nan 0.000 0.482 220 F N 2.627 122.626 119.950 0.080 0.000 2.679 220 F HA 0.399 4.927 4.527 0.000 0.000 0.351 220 F C 0.820 176.663 175.800 0.071 0.000 1.279 220 F CA 0.378 58.464 58.000 0.144 0.000 1.227 220 F CB -0.271 38.770 39.000 0.068 0.000 1.623 220 F HN -0.038 nan 8.300 nan 0.000 0.666 221 R N 1.100 121.732 120.500 0.219 0.000 2.604 221 R HA 0.184 4.524 4.340 0.000 0.000 0.281 221 R C 0.797 177.171 176.300 0.124 0.000 1.020 221 R CA -0.675 55.502 56.100 0.128 0.000 0.899 221 R CB 1.784 32.127 30.300 0.072 0.000 1.205 221 R HN 0.455 nan 8.270 nan 0.000 0.450 222 E N 1.211 121.460 120.200 0.082 0.000 2.153 222 E HA -0.225 4.125 4.350 0.000 0.000 0.194 222 E C 0.621 177.266 176.600 0.075 0.000 0.988 222 E CA 1.455 57.893 56.400 0.064 0.000 0.811 222 E CB 0.255 29.977 29.700 0.037 0.000 0.746 222 E HN 0.502 nan 8.360 nan 0.000 0.466 223 E N 0.542 120.784 120.200 0.070 0.000 2.265 223 E HA -0.127 4.223 4.350 0.000 0.000 0.196 223 E C 1.454 178.109 176.600 0.092 0.000 0.996 223 E CA 0.753 57.194 56.400 0.069 0.000 0.832 223 E CB 0.020 29.752 29.700 0.053 0.000 0.756 223 E HN 0.257 nan 8.360 nan 0.000 0.491 224 L N -1.131 120.165 121.223 0.120 0.000 2.667 224 L HA 0.316 4.657 4.340 0.000 0.000 0.232 224 L C 1.057 178.079 176.870 0.254 0.000 1.138 224 L CA 0.262 55.196 54.840 0.157 0.000 0.921 224 L CB 0.193 42.323 42.059 0.118 0.000 1.180 224 L HN 0.346 nan 8.230 nan 0.000 0.487 225 G N 0.149 109.079 108.800 0.216 0.000 2.179 225 G HA2 -0.227 3.733 3.960 0.000 0.000 0.220 225 G HA3 -0.227 3.733 3.960 0.000 0.000 0.220 225 G C 0.416 175.384 174.900 0.114 0.000 0.990 225 G CA -0.105 45.123 45.100 0.214 0.000 0.646 225 G HN 0.443 nan 8.290 nan 0.000 0.517 226 A N 0.320 123.202 122.820 0.103 0.000 2.462 226 A HA 0.672 4.992 4.320 0.000 0.000 0.243 226 A C 0.740 178.255 177.584 -0.114 0.000 1.076 226 A CA 0.308 52.246 52.037 -0.166 0.000 0.773 226 A CB 0.211 19.251 19.000 0.068 0.000 1.010 226 A HN 0.527 nan 8.150 nan 0.000 0.493 227 R N 2.738 123.124 120.500 -0.189 0.000 2.312 227 R HA 0.342 4.682 4.340 0.000 0.000 0.311 227 R C -2.019 174.225 176.300 -0.094 0.000 1.004 227 R CA -1.621 54.410 56.100 -0.116 0.000 0.902 227 R CB 0.940 31.160 30.300 -0.133 0.000 1.073 227 R HN 0.474 nan 8.270 nan 0.000 0.457 228 P HA -0.142 nan 4.420 nan 0.000 0.223 228 P C 0.237 177.493 177.300 -0.072 0.000 1.151 228 P CA 0.983 64.049 63.100 -0.057 0.000 0.787 228 P CB 0.213 31.890 31.700 -0.038 0.000 0.788 229 D N -0.735 119.620 120.400 -0.075 0.000 2.347 229 D HA 0.022 4.662 4.640 0.000 0.000 0.213 229 D C 0.706 176.944 176.300 -0.103 0.000 0.985 229 D CA 0.032 53.984 54.000 -0.079 0.000 0.879 229 D CB -0.231 40.529 40.800 -0.066 0.000 0.919 229 D HN 0.029 nan 8.370 nan 0.000 0.526 230 A N 0.918 123.661 122.820 -0.128 0.000 2.351 230 A HA 0.362 4.682 4.320 0.000 0.000 0.257 230 A C 0.366 177.850 177.584 -0.166 0.000 1.087 230 A CA -0.264 51.677 52.037 -0.160 0.000 0.798 230 A CB 0.379 19.259 19.000 -0.199 0.000 1.033 230 A HN 0.074 nan 8.150 nan 0.000 0.488 231 T N 2.740 117.190 114.554 -0.173 0.000 2.901 231 T HA 0.213 4.564 4.350 0.000 0.000 0.301 231 T C 0.100 174.689 174.700 -0.185 0.000 1.012 231 T CA 0.319 62.319 62.100 -0.166 0.000 1.135 231 T CB 0.101 68.884 68.868 -0.142 0.000 0.936 231 T HN 0.501 nan 8.240 nan 0.000 0.539 232 K N 2.771 123.035 120.400 -0.225 0.000 2.240 232 K HA 0.570 4.890 4.320 0.000 0.000 0.271 232 K C -1.001 175.516 176.600 -0.138 0.000 1.018 232 K CA -0.642 55.461 56.287 -0.306 0.000 0.874 232 K CB 1.531 33.570 32.500 -0.769 0.000 1.098 232 K HN 0.272 nan 8.250 nan 0.000 0.458 233 V N 4.223 124.174 119.914 0.061 0.000 2.588 233 V HA 0.376 4.496 4.120 0.000 0.000 0.304 233 V C -1.067 175.170 176.094 0.238 0.000 1.042 233 V CA -1.053 61.327 62.300 0.134 0.000 0.877 233 V CB 1.795 33.709 31.823 0.152 0.000 0.996 233 V HN 0.554 nan 8.190 nan 0.000 0.425 234 L N 6.158 127.507 121.223 0.210 0.000 2.356 234 L HA 0.683 5.023 4.340 0.000 0.000 0.277 234 L C -0.813 176.191 176.870 0.222 0.000 0.996 234 L CA -0.026 54.938 54.840 0.207 0.000 0.822 234 L CB 1.470 43.643 42.059 0.190 0.000 1.256 234 L HN 0.559 nan 8.230 nan 0.000 0.413 235 I N 6.535 127.223 120.570 0.198 0.000 2.355 235 I HA 0.374 4.544 4.170 0.000 0.000 0.288 235 I C -0.585 175.712 176.117 0.300 0.000 0.999 235 I CA -0.460 61.011 61.300 0.285 0.000 1.163 235 I CB 1.432 39.608 38.000 0.294 0.000 1.316 235 I HN 0.535 nan 8.210 nan 0.000 0.454 236 I N 7.409 128.132 120.570 0.255 0.000 2.336 236 I HA 0.404 4.574 4.170 0.000 0.000 0.292 236 I C -0.321 175.941 176.117 0.242 0.000 0.991 236 I CA -0.345 61.085 61.300 0.217 0.000 1.227 236 I CB 1.449 39.493 38.000 0.074 0.000 1.366 236 I HN 0.378 nan 8.210 nan 0.000 0.466 237 I N 5.405 126.158 120.570 0.305 0.000 2.410 237 I HA 0.455 4.625 4.170 0.000 0.000 0.286 237 I C -0.105 176.173 176.117 0.269 0.000 1.009 237 I CA -0.174 61.270 61.300 0.240 0.000 1.111 237 I CB 1.936 40.073 38.000 0.229 0.000 1.262 237 I HN 0.494 nan 8.210 nan 0.000 0.443 238 T N 2.661 117.345 114.554 0.216 0.000 2.883 238 T HA 0.306 4.657 4.350 0.000 0.000 0.301 238 T C -0.624 174.263 174.700 0.312 0.000 1.158 238 T CA -0.505 61.752 62.100 0.262 0.000 1.007 238 T CB 1.535 70.592 68.868 0.314 0.000 1.186 238 T HN 0.755 nan 8.240 nan 0.000 0.499 239 D N 0.889 121.486 120.400 0.328 0.000 2.513 239 D HA 0.334 4.974 4.640 0.000 0.000 0.222 239 D C 0.480 176.885 176.300 0.176 0.000 1.210 239 D CA -0.232 53.989 54.000 0.367 0.000 0.825 239 D CB 0.286 41.324 40.800 0.397 0.000 1.037 239 D HN 0.730 nan 8.370 nan 0.000 0.506 240 G N -0.427 108.488 108.800 0.192 0.000 2.692 240 G HA2 0.398 4.358 3.960 0.000 0.000 0.291 240 G HA3 0.398 4.358 3.960 0.000 0.000 0.291 240 G C -1.041 173.985 174.900 0.210 0.000 1.423 240 G CA -0.816 44.242 45.100 -0.071 0.000 0.843 240 G HN 0.010 nan 8.290 nan 0.000 0.486 241 E N -0.178 120.082 120.200 0.099 0.000 2.404 241 E HA 0.419 4.770 4.350 0.000 0.000 0.261 241 E C 0.689 177.415 176.600 0.211 0.000 1.074 241 E CA -0.030 56.515 56.400 0.242 0.000 0.917 241 E CB 1.166 30.974 29.700 0.180 0.000 0.965 241 E HN 0.652 nan 8.360 nan 0.000 0.433 242 A N 1.445 124.432 122.820 0.278 0.000 2.462 242 A HA 0.074 4.394 4.320 0.000 0.000 0.243 242 A C 1.020 178.755 177.584 0.251 0.000 1.076 242 A CA 0.051 52.246 52.037 0.263 0.000 0.773 242 A CB 0.125 19.331 19.000 0.344 0.000 1.010 242 A HN 0.743 nan 8.150 nan 0.000 0.493 243 T N -1.315 113.370 114.554 0.218 0.000 3.069 243 T HA 0.158 4.508 4.350 0.000 0.000 0.252 243 T C 0.293 175.104 174.700 0.186 0.000 1.053 243 T CA 0.468 62.668 62.100 0.167 0.000 0.964 243 T CB -0.358 68.577 68.868 0.111 0.000 1.005 243 T HN 0.786 nan 8.240 nan 0.000 0.532 244 D N 1.809 122.373 120.400 0.273 0.000 2.627 244 D HA 0.600 5.240 4.640 0.000 0.000 0.259 244 D C -0.332 176.100 176.300 0.220 0.000 1.164 244 D CA -0.717 53.425 54.000 0.237 0.000 1.087 244 D CB 1.113 42.064 40.800 0.251 0.000 1.217 244 D HN 0.296 nan 8.370 nan 0.000 0.630 245 S N -2.971 112.711 115.700 -0.029 0.000 2.588 245 S HA 0.850 5.321 4.470 0.000 0.000 0.275 245 S C -0.023 174.170 174.600 -0.679 0.000 1.130 245 S CA -0.132 57.795 58.200 -0.454 0.000 0.855 245 S CB 1.852 64.925 63.200 -0.211 0.000 1.116 245 S HN 1.292 nan 8.310 nan 0.000 0.472 246 G N 1.020 109.187 108.800 -1.054 0.000 2.367 246 G HA2 0.434 4.394 3.960 0.000 0.000 0.272 246 G HA3 0.434 4.394 3.960 0.000 0.000 0.272 246 G C -1.947 172.722 174.900 -0.385 0.000 1.271 246 G CA -0.221 44.557 45.100 -0.537 0.000 0.893 246 G HN 1.515 nan 8.290 nan 0.000 0.485 247 N N -1.800 116.899 118.700 -0.003 0.000 2.525 247 N HA 0.635 5.375 4.740 0.000 0.000 0.270 247 N C -0.123 175.528 175.510 0.235 0.000 1.321 247 N CA -0.528 52.609 53.050 0.146 0.000 0.797 247 N CB 1.892 40.409 38.487 0.049 0.000 1.529 247 N HN 1.177 nan 8.380 nan 0.000 0.491 248 I N -3.458 117.237 120.570 0.208 0.000 3.569 248 I HA 0.496 4.667 4.170 0.000 0.000 0.334 248 I C -0.396 175.760 176.117 0.066 0.000 1.570 248 I CA -0.485 60.903 61.300 0.147 0.000 1.082 248 I CB 0.311 38.407 38.000 0.160 0.000 1.323 248 I HN 0.255 nan 8.210 nan 0.000 0.489 249 D N 2.826 123.255 120.400 0.049 0.000 2.158 249 D HA -0.205 4.435 4.640 0.000 0.000 0.197 249 D C 2.288 178.590 176.300 0.003 0.000 0.995 249 D CA 1.944 55.953 54.000 0.016 0.000 0.846 249 D CB 0.148 40.955 40.800 0.012 0.000 0.941 249 D HN 0.617 nan 8.370 nan 0.000 0.456 250 A N 0.217 123.044 122.820 0.012 0.000 2.125 250 A HA 0.093 4.413 4.320 0.000 0.000 0.219 250 A C 1.986 179.562 177.584 -0.014 0.000 1.156 250 A CA 1.574 53.611 52.037 0.000 0.000 0.671 250 A CB -0.180 18.826 19.000 0.011 0.000 0.794 250 A HN 0.215 nan 8.150 nan 0.000 0.459 251 A N -1.330 121.483 122.820 -0.011 0.000 2.465 251 A HA 0.282 4.602 4.320 0.000 0.000 0.255 251 A C 1.590 179.135 177.584 -0.066 0.000 1.274 251 A CA -0.007 52.011 52.037 -0.031 0.000 0.920 251 A CB -0.040 18.958 19.000 -0.002 0.000 1.033 251 A HN 0.189 nan 8.150 nan 0.000 0.516 252 K N 1.521 121.884 120.400 -0.062 0.000 2.147 252 K HA -0.136 4.184 4.320 0.000 0.000 0.205 252 K C 0.862 177.397 176.600 -0.109 0.000 1.049 252 K CA 1.480 57.719 56.287 -0.079 0.000 0.936 252 K CB -0.209 32.255 32.500 -0.061 0.000 0.722 252 K HN 0.779 nan 8.250 nan 0.000 0.446 253 D N 0.151 120.479 120.400 -0.119 0.000 2.352 253 D HA -0.054 4.586 4.640 0.000 0.000 0.232 253 D C 0.475 176.658 176.300 -0.196 0.000 1.055 253 D CA 0.077 53.989 54.000 -0.146 0.000 0.891 253 D CB -0.211 40.502 40.800 -0.146 0.000 0.897 253 D HN 0.131 nan 8.370 nan 0.000 0.529 254 I N 0.844 121.297 120.570 -0.195 0.000 2.404 254 I HA 0.268 4.438 4.170 0.000 0.000 0.293 254 I C 0.307 176.313 176.117 -0.186 0.000 0.992 254 I CA -1.156 60.013 61.300 -0.218 0.000 1.149 254 I CB 2.154 40.034 38.000 -0.200 0.000 1.315 254 I HN -0.297 nan 8.210 nan 0.000 0.446 255 I N 6.375 126.843 120.570 -0.170 0.000 2.452 255 I HA 0.167 4.337 4.170 0.000 0.000 0.287 255 I C 0.217 176.239 176.117 -0.157 0.000 1.079 255 I CA 0.174 61.340 61.300 -0.223 0.000 1.387 255 I CB 0.141 38.081 38.000 -0.101 0.000 1.404 255 I HN 0.449 nan 8.210 nan 0.000 0.522 256 R N 6.026 126.339 120.500 -0.312 0.000 2.409 256 R HA 0.437 4.778 4.340 0.000 0.000 0.313 256 R C -1.448 174.757 176.300 -0.159 0.000 0.953 256 R CA -0.705 55.312 56.100 -0.138 0.000 0.849 256 R CB 1.337 31.569 30.300 -0.114 0.000 1.171 256 R HN 0.410 nan 8.270 nan 0.000 0.458 257 Y N 2.582 122.970 120.300 0.148 0.000 2.323 257 Y HA 0.425 4.975 4.550 0.000 0.000 0.331 257 Y C 0.245 176.235 175.900 0.150 0.000 1.092 257 Y CA -0.625 57.612 58.100 0.229 0.000 1.150 257 Y CB 1.381 39.995 38.460 0.255 0.000 1.200 257 Y HN 0.444 nan 8.280 nan 0.000 0.472 258 I N 4.644 125.380 120.570 0.276 0.000 2.465 258 I HA 0.481 4.651 4.170 0.000 0.000 0.291 258 I C -1.368 174.824 176.117 0.125 0.000 1.014 258 I CA -0.639 60.766 61.300 0.174 0.000 1.093 258 I CB 0.899 38.972 38.000 0.122 0.000 1.267 258 I HN 0.507 nan 8.210 nan 0.000 0.431 259 I N 7.492 128.112 120.570 0.083 0.000 2.354 259 I HA 0.411 4.582 4.170 0.000 0.000 0.286 259 I C 0.459 176.533 176.117 -0.072 0.000 1.007 259 I CA -0.462 60.833 61.300 -0.008 0.000 1.167 259 I CB 1.420 39.401 38.000 -0.031 0.000 1.320 259 I HN 0.637 nan 8.210 nan 0.000 0.458 260 G N 7.638 116.319 108.800 -0.198 0.000 2.322 260 G HA2 0.720 4.680 3.960 0.000 0.000 0.309 260 G HA3 0.720 4.680 3.960 0.000 0.000 0.309 260 G C -0.566 174.253 174.900 -0.136 0.000 1.121 260 G CA -0.366 44.510 45.100 -0.373 0.000 0.886 260 G HN 0.510 nan 8.290 nan 0.000 0.447 261 I N 1.957 122.552 120.570 0.042 0.000 2.465 261 I HA 0.723 4.893 4.170 0.000 0.000 0.291 261 I C 0.754 176.870 176.117 -0.001 0.000 1.014 261 I CA -0.292 60.907 61.300 -0.169 0.000 1.093 261 I CB 1.835 39.419 38.000 -0.692 0.000 1.267 261 I HN 0.927 nan 8.210 nan 0.000 0.431 262 G N 5.204 113.987 108.800 -0.028 0.000 2.548 262 G HA2 -0.212 3.748 3.960 0.000 0.000 0.208 262 G HA3 -0.212 3.748 3.960 0.000 0.000 0.208 262 G C 0.281 175.225 174.900 0.075 0.000 1.308 262 G CA 0.008 45.123 45.100 0.023 0.000 0.924 262 G HN 0.840 nan 8.290 nan 0.000 0.540 263 K N -0.848 119.564 120.400 0.021 0.000 2.283 263 K HA 0.008 4.329 4.320 0.000 0.000 0.202 263 K C 1.776 178.236 176.600 -0.235 0.000 1.048 263 K CA 2.040 58.267 56.287 -0.101 0.000 0.948 263 K CB -0.179 32.227 32.500 -0.155 0.000 0.742 263 K HN 0.606 nan 8.250 nan 0.000 0.458 264 H N -0.502 118.456 119.070 -0.186 0.000 2.563 264 H HA 0.054 4.610 4.556 0.000 0.000 0.272 264 H C -0.003 174.951 175.328 -0.623 0.000 1.005 264 H CA 0.825 56.627 56.048 -0.409 0.000 1.171 264 H CB -0.076 29.381 29.762 -0.509 0.000 1.351 264 H HN 0.205 nan 8.280 nan 0.000 0.602 265 F N -0.337 119.672 119.950 0.098 0.000 2.805 265 F HA 0.183 4.710 4.527 0.000 0.000 0.317 265 F C 1.411 177.233 175.800 0.036 0.000 1.146 265 F CA -0.273 57.770 58.000 0.071 0.000 1.265 265 F CB 0.533 39.574 39.000 0.067 0.000 0.992 265 F HN 0.064 nan 8.300 nan 0.000 0.511 266 Q N 0.325 120.189 119.800 0.107 0.000 2.046 266 Q HA -0.080 4.260 4.340 0.000 0.000 0.200 266 Q C 1.258 177.303 176.000 0.075 0.000 0.975 266 Q CA 1.543 57.387 55.803 0.069 0.000 0.836 266 Q CB -0.149 28.598 28.738 0.015 0.000 0.896 266 Q HN 0.422 nan 8.270 nan 0.000 0.428 267 T N -1.225 113.372 114.554 0.073 0.000 2.904 267 T HA 0.150 4.500 4.350 0.000 0.000 0.290 267 T C 0.832 175.586 174.700 0.090 0.000 1.018 267 T CA -0.706 61.433 62.100 0.066 0.000 1.075 267 T CB 1.191 70.088 68.868 0.049 0.000 0.986 267 T HN -0.058 nan 8.240 nan 0.000 0.523 268 K N 0.771 121.209 120.400 0.063 0.000 2.296 268 K HA -0.039 4.281 4.320 0.000 0.000 0.200 268 K C 2.087 178.709 176.600 0.037 0.000 1.048 268 K CA 0.495 56.816 56.287 0.055 0.000 0.966 268 K CB -0.157 32.365 32.500 0.037 0.000 0.754 268 K HN 0.834 nan 8.250 nan 0.000 0.466 269 E N 1.870 122.093 120.200 0.039 0.000 2.038 269 E HA -0.201 4.149 4.350 0.000 0.000 0.195 269 E C 1.875 178.515 176.600 0.065 0.000 1.000 269 E CA 2.110 58.529 56.400 0.032 0.000 0.803 269 E CB 0.077 29.799 29.700 0.037 0.000 0.750 269 E HN 0.246 nan 8.360 nan 0.000 0.448 270 S N 0.171 115.946 115.700 0.124 0.000 2.383 270 S HA -0.191 4.279 4.470 0.000 0.000 0.227 270 S C 2.085 176.893 174.600 0.346 0.000 1.026 270 S CA 1.231 59.568 58.200 0.229 0.000 0.981 270 S CB -0.420 62.907 63.200 0.212 0.000 0.818 270 S HN 0.319 nan 8.310 nan 0.000 0.472 271 Q N 1.008 120.969 119.800 0.268 0.000 2.096 271 Q HA -0.097 4.243 4.340 0.000 0.000 0.204 271 Q C 2.259 178.281 176.000 0.037 0.000 0.982 271 Q CA 1.658 57.556 55.803 0.158 0.000 0.850 271 Q CB -0.250 28.561 28.738 0.120 0.000 0.901 271 Q HN 0.712 nan 8.270 nan 0.000 0.422 272 E N -0.130 120.006 120.200 -0.108 0.000 2.274 272 E HA -0.125 4.225 4.350 0.000 0.000 0.194 272 E C 2.030 178.484 176.600 -0.244 0.000 0.996 272 E CA 1.349 57.466 56.400 -0.471 0.000 0.840 272 E CB 0.018 29.479 29.700 -0.399 0.000 0.772 272 E HN 0.487 nan 8.360 nan 0.000 0.491 273 T N -0.765 113.779 114.554 -0.017 0.000 2.929 273 T HA -0.087 4.263 4.350 0.000 0.000 0.271 273 T C 1.839 176.575 174.700 0.060 0.000 1.085 273 T CA 0.622 62.749 62.100 0.045 0.000 1.125 273 T CB -0.209 68.757 68.868 0.163 0.000 0.874 273 T HN 0.101 nan 8.240 nan 0.000 0.494 274 L N -0.383 120.931 121.223 0.152 0.000 2.418 274 L HA 0.129 4.469 4.340 0.000 0.000 0.218 274 L C 2.631 179.629 176.870 0.213 0.000 1.125 274 L CA 0.529 55.521 54.840 0.252 0.000 0.835 274 L CB -0.617 41.532 42.059 0.150 0.000 0.953 274 L HN 0.236 nan 8.230 nan 0.000 0.454 275 H N 1.234 120.281 119.070 -0.038 0.000 2.387 275 H HA -0.187 4.369 4.556 0.000 0.000 0.299 275 H C 2.142 177.396 175.328 -0.124 0.000 1.099 275 H CA 1.465 57.484 56.048 -0.049 0.000 1.315 275 H CB -0.231 29.510 29.762 -0.036 0.000 1.380 275 H HN 0.396 nan 8.280 nan 0.000 0.513 276 K N 0.094 120.409 120.400 -0.141 0.000 2.280 276 K HA -0.108 4.213 4.320 0.000 0.000 0.202 276 K C 1.082 177.460 176.600 -0.369 0.000 1.047 276 K CA 1.496 57.602 56.287 -0.301 0.000 0.942 276 K CB -0.264 31.973 32.500 -0.439 0.000 0.739 276 K HN 0.147 nan 8.250 nan 0.000 0.457 277 F N 1.726 121.639 119.950 -0.062 0.000 2.569 277 F HA 0.263 4.790 4.527 0.000 0.000 0.295 277 F C 1.436 177.176 175.800 -0.100 0.000 1.115 277 F CA -0.165 57.765 58.000 -0.117 0.000 1.450 277 F CB -0.223 38.687 39.000 -0.151 0.000 1.107 277 F HN 0.043 nan 8.300 nan 0.000 0.563 278 A N -0.256 122.596 122.820 0.053 0.000 2.279 278 A HA 0.560 4.880 4.320 0.000 0.000 0.303 278 A C 0.632 178.104 177.584 -0.187 0.000 1.108 278 A CA -0.465 51.546 52.037 -0.044 0.000 0.830 278 A CB 0.148 19.148 19.000 0.001 0.000 1.106 278 A HN 0.071 nan 8.150 nan 0.000 0.493 279 S N -0.042 115.391 115.700 -0.445 0.000 2.596 279 S HA 0.203 4.673 4.470 0.000 0.000 0.260 279 S C 0.121 174.497 174.600 -0.373 0.000 1.336 279 S CA -0.039 57.766 58.200 -0.657 0.000 0.993 279 S CB 0.249 62.611 63.200 -1.397 0.000 0.923 279 S HN 0.544 nan 8.310 nan 0.000 0.567 280 K N 2.219 122.488 120.400 -0.217 0.000 2.159 280 K HA 0.461 4.781 4.320 0.000 0.000 0.266 280 K C -2.441 174.278 176.600 0.197 0.000 0.975 280 K CA -1.557 54.740 56.287 0.016 0.000 0.865 280 K CB 0.942 33.429 32.500 -0.022 0.000 1.087 280 K HN 0.392 nan 8.250 nan 0.000 0.446 281 P HA 0.198 nan 4.420 nan 0.000 0.290 281 P C -0.220 177.129 177.300 0.080 0.000 1.283 281 P CA -0.538 62.615 63.100 0.089 0.000 0.869 281 P CB 1.770 33.489 31.700 0.032 0.000 1.100 282 A N 2.117 124.898 122.820 -0.066 0.000 2.076 282 A HA -0.181 4.139 4.320 0.000 0.000 0.220 282 A C 2.136 179.629 177.584 -0.152 0.000 1.160 282 A CA 2.196 54.104 52.037 -0.216 0.000 0.653 282 A CB -1.435 17.144 19.000 -0.702 0.000 0.801 282 A HN 0.684 nan 8.150 nan 0.000 0.455 283 S N -0.185 115.456 115.700 -0.099 0.000 2.402 283 S HA -0.189 4.281 4.470 0.000 0.000 0.229 283 S C 1.782 176.318 174.600 -0.106 0.000 1.021 283 S CA 1.546 59.700 58.200 -0.077 0.000 0.974 283 S CB -0.212 62.958 63.200 -0.049 0.000 0.800 283 S HN 0.630 nan 8.310 nan 0.000 0.484 284 E N 0.940 121.028 120.200 -0.187 0.000 2.060 284 E HA 0.118 4.468 4.350 0.000 0.000 0.189 284 E C 1.291 177.674 176.600 -0.363 0.000 0.974 284 E CA 1.016 57.188 56.400 -0.380 0.000 0.808 284 E CB -0.528 28.726 29.700 -0.744 0.000 0.768 284 E HN 0.643 nan 8.360 nan 0.000 0.453 285 F N -0.168 119.715 119.950 -0.112 0.000 2.754 285 F HA 0.255 4.782 4.527 0.000 0.000 0.297 285 F C 0.184 175.965 175.800 -0.032 0.000 1.122 285 F CA -0.249 57.617 58.000 -0.223 0.000 1.400 285 F CB 0.887 39.638 39.000 -0.416 0.000 1.117 285 F HN -0.197 nan 8.300 nan 0.000 0.587 286 V N 2.535 122.497 119.914 0.079 0.000 2.347 286 V HA 0.273 4.393 4.120 0.000 0.000 0.280 286 V C -0.314 175.803 176.094 0.039 0.000 1.021 286 V CA -0.870 61.456 62.300 0.044 0.000 0.847 286 V CB 1.067 32.855 31.823 -0.059 0.000 0.990 286 V HN -0.073 nan 8.190 nan 0.000 0.444 287 K N 5.584 126.014 120.400 0.050 0.000 2.274 287 K HA 0.591 4.911 4.320 0.000 0.000 0.262 287 K C -1.035 175.538 176.600 -0.046 0.000 0.961 287 K CA -0.636 55.657 56.287 0.011 0.000 0.833 287 K CB 2.512 35.024 32.500 0.021 0.000 1.102 287 K HN 0.353 nan 8.250 nan 0.000 0.436 288 I N 4.589 125.132 120.570 -0.045 0.000 2.362 288 I HA 0.375 4.545 4.170 0.000 0.000 0.289 288 I C -0.026 176.063 176.117 -0.047 0.000 0.994 288 I CA -0.760 60.502 61.300 -0.064 0.000 1.158 288 I CB 0.892 38.877 38.000 -0.026 0.000 1.315 288 I HN 0.370 nan 8.210 nan 0.000 0.451 289 L N 5.657 126.836 121.223 -0.073 0.000 2.341 289 L HA 0.354 4.694 4.340 0.000 0.000 0.278 289 L C 0.739 177.569 176.870 -0.067 0.000 1.005 289 L CA -0.663 54.126 54.840 -0.085 0.000 0.818 289 L CB 1.937 43.903 42.059 -0.155 0.000 1.259 289 L HN 0.531 nan 8.230 nan 0.000 0.418 290 D N -0.708 119.670 120.400 -0.037 0.000 2.289 290 D HA -0.039 4.601 4.640 0.000 0.000 0.207 290 D C 0.713 176.996 176.300 -0.029 0.000 0.966 290 D CA 0.492 54.486 54.000 -0.011 0.000 0.868 290 D CB 0.222 41.027 40.800 0.009 0.000 0.943 290 D HN 0.559 nan 8.370 nan 0.000 0.514 291 T N -4.630 109.889 114.554 -0.058 0.000 2.841 291 T HA 0.417 4.767 4.350 0.000 0.000 0.296 291 T C 0.028 174.664 174.700 -0.107 0.000 1.166 291 T CA -0.965 61.118 62.100 -0.028 0.000 1.007 291 T CB 0.557 69.460 68.868 0.059 0.000 1.253 291 T HN -0.153 nan 8.240 nan 0.000 0.511 292 F N 0.563 120.522 119.950 0.015 0.000 2.365 292 F HA 0.135 4.662 4.527 0.000 0.000 0.300 292 F C 2.423 178.214 175.800 -0.016 0.000 1.090 292 F CA 0.822 58.818 58.000 -0.007 0.000 1.408 292 F CB -0.454 38.548 39.000 0.002 0.000 1.060 292 F HN 0.689 nan 8.300 nan 0.000 0.534 293 E N 0.245 120.533 120.200 0.147 0.000 2.106 293 E HA -0.160 4.190 4.350 0.000 0.000 0.192 293 E C 1.840 178.470 176.600 0.049 0.000 0.984 293 E CA 0.751 57.203 56.400 0.088 0.000 0.806 293 E CB -0.135 29.608 29.700 0.072 0.000 0.750 293 E HN 0.221 nan 8.360 nan 0.000 0.458 294 K N 0.692 121.102 120.400 0.016 0.000 2.519 294 K HA -0.092 4.228 4.320 0.000 0.000 0.196 294 K C 1.936 178.521 176.600 -0.025 0.000 1.041 294 K CA 0.527 56.810 56.287 -0.006 0.000 0.954 294 K CB -0.139 32.342 32.500 -0.033 0.000 0.774 294 K HN 0.243 nan 8.250 nan 0.000 0.480 295 L N 0.950 122.143 121.223 -0.050 0.000 2.131 295 L HA -0.173 4.167 4.340 0.000 0.000 0.210 295 L C 2.385 179.323 176.870 0.112 0.000 1.092 295 L CA 1.233 56.012 54.840 -0.103 0.000 0.759 295 L CB -0.279 41.669 42.059 -0.185 0.000 0.903 295 L HN 0.099 nan 8.230 nan 0.000 0.435 296 K N -0.103 120.373 120.400 0.127 0.000 2.057 296 K HA -0.174 4.146 4.320 0.000 0.000 0.207 296 K C 1.636 178.355 176.600 0.198 0.000 1.049 296 K CA 1.443 57.843 56.287 0.188 0.000 0.931 296 K CB -0.293 32.279 32.500 0.120 0.000 0.714 296 K HN 0.313 nan 8.250 nan 0.000 0.440 297 D N 1.094 121.564 120.400 0.116 0.000 2.117 297 D HA -0.145 4.495 4.640 0.000 0.000 0.197 297 D C 1.865 178.222 176.300 0.094 0.000 0.987 297 D CA 0.585 54.636 54.000 0.084 0.000 0.829 297 D CB -0.262 40.563 40.800 0.042 0.000 0.961 297 D HN -0.017 nan 8.370 nan 0.000 0.460 298 L N -0.029 121.259 121.223 0.108 0.000 2.042 298 L HA -0.123 4.217 4.340 0.000 0.000 0.210 298 L C 2.021 179.048 176.870 0.261 0.000 1.076 298 L CA 1.353 56.273 54.840 0.132 0.000 0.749 298 L CB -0.688 41.405 42.059 0.057 0.000 0.893 298 L HN -0.022 nan 8.230 nan 0.000 0.432 299 F N -0.300 119.798 119.950 0.247 0.000 2.171 299 F HA -0.185 4.342 4.527 0.000 0.000 0.300 299 F C 2.262 178.108 175.800 0.076 0.000 1.090 299 F CA 1.911 60.029 58.000 0.196 0.000 1.293 299 F CB -0.693 38.406 39.000 0.166 0.000 1.013 299 F HN 0.054 nan 8.300 nan 0.000 0.486 300 T N -0.232 114.300 114.554 -0.036 0.000 2.788 300 T HA -0.224 4.126 4.350 0.000 0.000 0.268 300 T C 1.835 176.445 174.700 -0.151 0.000 1.044 300 T CA 1.582 63.602 62.100 -0.134 0.000 1.139 300 T CB -0.342 68.521 68.868 -0.009 0.000 0.867 300 T HN 0.445 nan 8.240 nan 0.000 0.454 301 E N 0.443 120.597 120.200 -0.078 0.000 2.077 301 E HA -0.146 4.204 4.350 0.000 0.000 0.193 301 E C 2.154 178.690 176.600 -0.107 0.000 0.989 301 E CA 0.851 57.210 56.400 -0.069 0.000 0.800 301 E CB -0.191 29.495 29.700 -0.023 0.000 0.746 301 E HN 0.283 nan 8.360 nan 0.000 0.452 302 L N 1.302 122.442 121.223 -0.137 0.000 2.012 302 L HA -0.243 4.097 4.340 0.000 0.000 0.210 302 L C 2.263 178.987 176.870 -0.242 0.000 1.073 302 L CA 1.890 56.630 54.840 -0.167 0.000 0.748 302 L CB -0.453 41.518 42.059 -0.147 0.000 0.891 302 L HN 0.181 nan 8.230 nan 0.000 0.431 303 Q N -0.750 118.797 119.800 -0.420 0.000 2.135 303 Q HA -0.245 4.096 4.340 0.000 0.000 0.204 303 Q C 2.192 178.093 176.000 -0.166 0.000 0.981 303 Q CA 1.879 57.476 55.803 -0.342 0.000 0.856 303 Q CB -0.068 28.411 28.738 -0.432 0.000 0.902 303 Q HN 0.545 nan 8.270 nan 0.000 0.425 304 K N -0.020 120.294 120.400 -0.143 0.000 2.167 304 K HA -0.092 4.228 4.320 0.000 0.000 0.203 304 K C 1.768 178.322 176.600 -0.077 0.000 1.052 304 K CA 0.870 57.099 56.287 -0.096 0.000 0.956 304 K CB 0.176 32.625 32.500 -0.085 0.000 0.735 304 K HN -0.073 nan 8.250 nan 0.000 0.451 305 K N -0.247 120.114 120.400 -0.065 0.000 2.276 305 K HA 0.129 4.449 4.320 0.000 0.000 0.198 305 K C 0.242 176.847 176.600 0.009 0.000 1.052 305 K CA 0.306 56.572 56.287 -0.035 0.000 0.984 305 K CB 0.590 33.071 32.500 -0.033 0.000 0.836 305 K HN -0.076 nan 8.250 nan 0.000 0.490 306 I N 1.138 121.714 120.570 0.010 0.000 2.359 306 I HA 0.146 4.316 4.170 0.000 0.000 0.294 306 I C -0.970 175.221 176.117 0.123 0.000 0.987 306 I CA -0.858 60.477 61.300 0.058 0.000 1.225 306 I CB 0.980 38.986 38.000 0.010 0.000 1.366 306 I HN 0.031 nan 8.210 nan 0.000 0.466 307 Y N 6.618 126.910 120.300 -0.013 0.000 2.322 307 Y HA 0.553 5.103 4.550 0.000 0.000 0.324 307 Y C -1.270 174.633 175.900 0.007 0.000 1.027 307 Y CA -1.114 56.980 58.100 -0.010 0.000 1.179 307 Y CB 1.409 39.865 38.460 -0.008 0.000 1.136 307 Y HN 0.233 nan 8.280 nan 0.000 0.449 308 V N 7.931 127.778 119.914 -0.113 0.000 2.417 308 V HA 0.562 4.683 4.120 0.000 0.000 0.291 308 V C 0.037 175.986 176.094 -0.242 0.000 1.024 308 V CA -0.542 61.671 62.300 -0.144 0.000 0.861 308 V CB 1.193 32.992 31.823 -0.039 0.000 0.985 308 V HN 0.736 nan 8.190 nan 0.000 0.436 309 I N 0.000 120.418 120.570 -0.253 0.000 2.984 309 I HA 0.000 4.170 4.170 0.000 0.000 0.288 309 I CA 0.000 61.157 61.300 -0.239 0.000 1.566 309 I CB 0.000 37.803 38.000 -0.328 0.000 1.214 309 I HN 0.000 nan 8.210 nan 0.000 0.494