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 3f74_1_C 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 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 3.962 3.960 0.004 0.000 0.244 128 G C 0.000 174.804 174.900 -0.160 0.000 0.946 128 G CA 0.000 45.055 45.100 -0.075 0.000 0.502 129 N N 1.043 119.641 118.700 -0.169 0.000 2.513 129 N HA 0.446 5.189 4.740 0.004 0.000 0.268 129 N C -0.449 174.855 175.510 -0.343 0.000 1.180 129 N CA 0.308 53.210 53.050 -0.246 0.000 0.948 129 N CB 2.118 40.498 38.487 -0.178 0.000 1.083 129 N HN 0.002 nan 8.380 nan 0.000 0.455 130 V N 1.982 121.571 119.914 -0.541 0.000 2.531 130 V HA 0.216 4.339 4.120 0.004 0.000 0.301 130 V C -0.674 175.139 176.094 -0.468 0.000 1.034 130 V CA -0.871 61.105 62.300 -0.541 0.000 0.865 130 V CB 2.029 33.340 31.823 -0.852 0.000 0.995 130 V HN 0.460 nan 8.190 nan 0.000 0.424 131 D N 4.403 124.616 120.400 -0.312 0.000 2.412 131 D HA 0.483 5.126 4.640 0.004 0.000 0.224 131 D C -0.576 175.760 176.300 0.059 0.000 1.093 131 D CA 0.085 53.888 54.000 -0.328 0.000 0.850 131 D CB 1.890 42.414 40.800 -0.459 0.000 1.046 131 D HN 0.399 nan 8.370 nan 0.000 0.507 132 L N 2.784 124.032 121.223 0.042 0.000 2.313 132 L HA 0.495 4.838 4.340 0.004 0.000 0.283 132 L C -1.141 175.766 176.870 0.062 0.000 1.013 132 L CA -0.714 54.169 54.840 0.073 0.000 0.816 132 L CB 1.436 43.465 42.059 -0.051 0.000 1.236 132 L HN 0.019 nan 8.230 nan 0.000 0.419 133 V N 4.925 124.842 119.914 0.006 0.000 2.435 133 V HA 0.384 4.506 4.120 0.004 0.000 0.290 133 V C -0.445 175.580 176.094 -0.116 0.000 1.030 133 V CA -0.396 61.818 62.300 -0.144 0.000 0.881 133 V CB 1.422 33.122 31.823 -0.204 0.000 0.983 133 V HN 0.457 nan 8.190 nan 0.000 0.445 134 F N 5.177 125.206 119.950 0.132 0.000 2.411 134 F HA 0.546 5.075 4.527 0.004 0.000 0.350 134 F C -0.066 175.895 175.800 0.268 0.000 1.114 134 F CA -0.542 57.591 58.000 0.221 0.000 1.135 134 F CB 1.237 40.358 39.000 0.203 0.000 1.120 134 F HN 0.270 nan 8.300 nan 0.000 0.495 135 L N 7.095 128.600 121.223 0.469 0.000 2.318 135 L HA 0.546 4.888 4.340 0.004 0.000 0.277 135 L C -1.123 176.102 176.870 0.590 0.000 1.008 135 L CA -0.779 54.299 54.840 0.395 0.000 0.846 135 L CB 0.188 42.341 42.059 0.157 0.000 1.220 135 L HN 0.428 nan 8.230 nan 0.000 0.423 136 F N 1.530 121.744 119.950 0.440 0.000 2.520 136 F HA 0.582 5.111 4.527 0.004 0.000 0.322 136 F C -0.109 175.759 175.800 0.112 0.000 1.103 136 F CA -1.078 57.117 58.000 0.326 0.000 0.926 136 F CB 0.894 39.996 39.000 0.170 0.000 1.154 136 F HN 0.391 nan 8.300 nan 0.000 0.453 137 D N 2.326 122.696 120.400 -0.050 0.000 2.417 137 D HA 0.233 4.875 4.640 0.004 0.000 0.250 137 D C 0.579 176.820 176.300 -0.099 0.000 1.166 137 D CA 0.277 53.922 54.000 -0.593 0.000 0.881 137 D CB 1.656 42.342 40.800 -0.190 0.000 1.164 137 D HN 0.924 nan 8.370 nan 0.000 0.467 138 G N 2.181 110.856 108.800 -0.209 0.000 3.899 138 G HA2 0.135 4.097 3.960 0.004 0.000 0.293 138 G HA3 0.135 4.097 3.960 0.004 0.000 0.293 138 G C 0.476 175.434 174.900 0.096 0.000 1.054 138 G CA -0.068 45.087 45.100 0.090 0.000 0.846 138 G HN 0.496 nan 8.290 nan 0.000 0.525 139 S N -0.093 115.622 115.700 0.025 0.000 2.589 139 S HA 0.183 4.655 4.470 0.004 0.000 0.265 139 S C 1.958 176.583 174.600 0.041 0.000 1.342 139 S CA 0.078 58.281 58.200 0.005 0.000 1.005 139 S CB 0.793 63.997 63.200 0.007 0.000 0.909 139 S HN 0.418 nan 8.310 nan 0.000 0.555 140 M N 0.822 120.389 119.600 -0.055 0.000 2.446 140 M HA -0.068 4.414 4.480 0.004 0.000 0.263 140 M C 1.690 177.989 176.300 -0.002 0.000 1.066 140 M CA 1.805 57.050 55.300 -0.091 0.000 1.087 140 M CB -1.043 31.505 32.600 -0.087 0.000 1.406 140 M HN 0.742 nan 8.290 nan 0.000 0.459 141 S N 0.823 116.564 115.700 0.068 0.000 2.489 141 S HA 0.195 4.667 4.470 0.004 0.000 0.228 141 S C 0.828 175.500 174.600 0.121 0.000 0.995 141 S CA -0.146 58.125 58.200 0.118 0.000 0.934 141 S CB -0.675 62.650 63.200 0.207 0.000 0.771 141 S HN 0.546 nan 8.310 nan 0.000 0.522 142 L N 2.902 124.214 121.223 0.149 0.000 2.360 142 L HA 0.246 4.589 4.340 0.004 0.000 0.276 142 L C 0.419 177.346 176.870 0.094 0.000 1.121 142 L CA -0.513 54.390 54.840 0.104 0.000 0.845 142 L CB 0.563 42.697 42.059 0.125 0.000 1.143 142 L HN 0.219 nan 8.230 nan 0.000 0.452 143 Q N 4.400 124.181 119.800 -0.031 0.000 2.417 143 Q HA 0.124 4.467 4.340 0.004 0.000 0.241 143 Q C -1.538 174.455 176.000 -0.012 0.000 1.008 143 Q CA -1.737 54.052 55.803 -0.023 0.000 0.901 143 Q CB 0.398 29.097 28.738 -0.065 0.000 1.259 143 Q HN 0.322 nan 8.270 nan 0.000 0.489 144 P HA -0.199 nan 4.420 nan 0.000 0.215 144 P C 0.861 178.175 177.300 0.024 0.000 1.153 144 P CA 1.646 64.784 63.100 0.063 0.000 0.853 144 P CB 0.116 31.848 31.700 0.054 0.000 0.788 145 D N -0.040 120.341 120.400 -0.032 0.000 2.219 145 D HA -0.185 4.457 4.640 0.004 0.000 0.205 145 D C 1.401 177.618 176.300 -0.138 0.000 0.970 145 D CA 1.092 55.058 54.000 -0.057 0.000 0.851 145 D CB -0.421 40.351 40.800 -0.047 0.000 0.943 145 D HN 0.254 nan 8.370 nan 0.000 0.488 146 E N -0.267 119.764 120.200 -0.283 0.000 2.046 146 E HA -0.098 4.254 4.350 0.004 0.000 0.190 146 E C 1.929 178.290 176.600 -0.399 0.000 0.982 146 E CA 0.577 56.566 56.400 -0.685 0.000 0.800 146 E CB -0.347 28.565 29.700 -1.313 0.000 0.756 146 E HN 0.222 nan 8.360 nan 0.000 0.449 147 F N 2.167 121.891 119.950 -0.376 0.000 2.126 147 F HA -0.262 4.267 4.527 0.004 0.000 0.299 147 F C 2.509 178.200 175.800 -0.181 0.000 1.096 147 F CA 1.767 59.589 58.000 -0.297 0.000 1.255 147 F CB -0.091 38.615 39.000 -0.491 0.000 0.997 147 F HN -0.062 nan 8.300 nan 0.000 0.479 148 Q N 0.815 120.565 119.800 -0.085 0.000 2.124 148 Q HA -0.190 4.152 4.340 0.004 0.000 0.202 148 Q C 2.058 177.967 176.000 -0.151 0.000 0.977 148 Q CA 1.903 57.626 55.803 -0.132 0.000 0.850 148 Q CB -0.262 28.449 28.738 -0.044 0.000 0.901 148 Q HN 0.398 nan 8.270 nan 0.000 0.429 149 K N -0.417 119.925 120.400 -0.097 0.000 2.148 149 K HA -0.064 4.258 4.320 0.004 0.000 0.204 149 K C 2.013 178.611 176.600 -0.003 0.000 1.050 149 K CA 1.267 57.545 56.287 -0.015 0.000 0.942 149 K CB -0.121 32.420 32.500 0.069 0.000 0.724 149 K HN 0.273 nan 8.250 nan 0.000 0.446 150 I N 1.105 121.634 120.570 -0.068 0.000 2.179 150 I HA -0.303 3.870 4.170 0.004 0.000 0.242 150 I C 2.128 178.094 176.117 -0.252 0.000 1.088 150 I CA 1.263 62.512 61.300 -0.085 0.000 1.357 150 I CB -0.294 37.635 38.000 -0.119 0.000 1.051 150 I HN 0.115 nan 8.210 nan 0.000 0.409 151 L N 0.275 121.217 121.223 -0.468 0.000 2.042 151 L HA -0.256 4.087 4.340 0.004 0.000 0.210 151 L C 2.142 178.819 176.870 -0.322 0.000 1.076 151 L CA 1.316 55.848 54.840 -0.512 0.000 0.749 151 L CB -0.782 40.980 42.059 -0.494 0.000 0.893 151 L HN 0.268 nan 8.230 nan 0.000 0.432 152 D N -0.355 119.927 120.400 -0.197 0.000 2.144 152 D HA -0.201 4.441 4.640 0.004 0.000 0.200 152 D C 1.869 178.109 176.300 -0.099 0.000 0.978 152 D CA 1.033 54.954 54.000 -0.132 0.000 0.833 152 D CB -0.215 40.543 40.800 -0.070 0.000 0.961 152 D HN 0.218 nan 8.370 nan 0.000 0.470 153 F N 1.196 121.039 119.950 -0.178 0.000 2.095 153 F HA -0.172 4.358 4.527 0.005 0.000 0.298 153 F C 2.252 177.914 175.800 -0.229 0.000 1.104 153 F CA 1.369 59.290 58.000 -0.131 0.000 1.232 153 F CB -0.325 38.638 39.000 -0.061 0.000 0.987 153 F HN -0.155 nan 8.300 nan 0.000 0.475 154 M N 0.241 119.509 119.600 -0.552 0.000 2.117 154 M HA -0.230 4.252 4.480 0.004 0.000 0.262 154 M C 2.134 177.957 176.300 -0.795 0.000 1.065 154 M CA 1.863 56.515 55.300 -1.080 0.000 1.114 154 M CB -0.523 31.338 32.600 -1.231 0.000 1.361 154 M HN 0.060 nan 8.290 nan 0.000 0.408 155 K N 0.066 120.165 120.400 -0.502 0.000 2.097 155 K HA -0.205 4.118 4.320 0.004 0.000 0.206 155 K C 1.600 178.002 176.600 -0.330 0.000 1.049 155 K CA 1.730 57.806 56.287 -0.352 0.000 0.933 155 K CB -0.316 32.034 32.500 -0.250 0.000 0.717 155 K HN 0.278 nan 8.250 nan 0.000 0.442 156 D N 0.535 120.735 120.400 -0.333 0.000 2.117 156 D HA -0.129 4.513 4.640 0.004 0.000 0.197 156 D C 1.756 177.828 176.300 -0.381 0.000 0.987 156 D CA 0.804 54.619 54.000 -0.309 0.000 0.829 156 D CB 0.168 40.831 40.800 -0.229 0.000 0.961 156 D HN -0.119 nan 8.370 nan 0.000 0.460 157 V N 0.372 120.039 119.914 -0.411 0.000 2.295 157 V HA -0.269 3.853 4.120 0.004 0.000 0.246 157 V C 2.559 178.505 176.094 -0.247 0.000 1.049 157 V CA 1.745 63.917 62.300 -0.213 0.000 1.024 157 V CB -0.476 31.290 31.823 -0.095 0.000 0.648 157 V HN 0.340 nan 8.190 nan 0.000 0.447 158 M N -0.741 118.601 119.600 -0.430 0.000 2.117 158 M HA -0.195 4.287 4.480 0.004 0.000 0.262 158 M C 2.278 178.440 176.300 -0.229 0.000 1.065 158 M CA 1.845 56.791 55.300 -0.591 0.000 1.114 158 M CB -0.430 31.826 32.600 -0.574 0.000 1.361 158 M HN 0.246 nan 8.290 nan 0.000 0.408 159 K N 0.217 120.484 120.400 -0.221 0.000 2.097 159 K HA -0.107 4.215 4.320 0.004 0.000 0.205 159 K C 1.878 178.365 176.600 -0.189 0.000 1.050 159 K CA 1.097 57.288 56.287 -0.160 0.000 0.938 159 K CB -0.064 32.331 32.500 -0.175 0.000 0.718 159 K HN 0.282 nan 8.250 nan 0.000 0.442 160 K N 0.470 120.679 120.400 -0.318 0.000 2.288 160 K HA -0.008 4.315 4.320 0.004 0.000 0.201 160 K C 0.956 177.393 176.600 -0.273 0.000 1.048 160 K CA 0.733 56.765 56.287 -0.425 0.000 0.956 160 K CB 0.190 32.112 32.500 -0.964 0.000 0.746 160 K HN 0.088 nan 8.250 nan 0.000 0.461 161 L N 1.472 122.602 121.223 -0.155 0.000 3.094 161 L HA 0.105 4.447 4.340 0.004 0.000 0.254 161 L C -0.110 176.817 176.870 0.095 0.000 1.298 161 L CA -0.358 54.407 54.840 -0.125 0.000 1.050 161 L CB 0.775 42.701 42.059 -0.221 0.000 1.420 161 L HN -0.032 nan 8.230 nan 0.000 0.548 162 S N -0.111 115.648 115.700 0.098 0.000 3.869 162 S HA 0.374 4.846 4.470 0.004 0.000 0.241 162 S C -0.122 174.583 174.600 0.175 0.000 1.363 162 S CA -0.697 57.632 58.200 0.214 0.000 0.894 162 S CB -0.655 62.622 63.200 0.128 0.000 1.519 162 S HN 0.596 nan 8.310 nan 0.000 0.470 163 N N -0.910 117.927 118.700 0.229 0.000 2.610 163 N HA 0.393 5.136 4.740 0.004 0.000 0.264 163 N C 0.555 176.204 175.510 0.232 0.000 1.348 163 N CA -0.615 52.547 53.050 0.186 0.000 0.819 163 N CB 0.322 38.897 38.487 0.146 0.000 1.521 163 N HN 0.060 nan 8.380 nan 0.000 0.497 164 T N -3.065 111.588 114.554 0.165 0.000 2.977 164 T HA -0.091 4.261 4.350 0.004 0.000 0.271 164 T C 1.245 176.013 174.700 0.113 0.000 1.105 164 T CA 1.234 63.418 62.100 0.139 0.000 1.116 164 T CB -0.601 68.320 68.868 0.088 0.000 0.878 164 T HN 0.413 nan 8.240 nan 0.000 0.509 165 S N 0.178 115.957 115.700 0.133 0.000 2.423 165 S HA 0.106 4.578 4.470 0.004 0.000 0.231 165 S C 0.052 174.586 174.600 -0.111 0.000 1.014 165 S CA 0.402 58.621 58.200 0.031 0.000 0.965 165 S CB -0.319 62.922 63.200 0.069 0.000 0.785 165 S HN 0.671 nan 8.310 nan 0.000 0.495 166 Y N 1.919 122.188 120.300 -0.052 0.000 2.330 166 Y HA 0.428 4.981 4.550 0.004 0.000 0.336 166 Y C 0.399 176.129 175.900 -0.283 0.000 1.036 166 Y CA -1.012 56.941 58.100 -0.245 0.000 1.125 166 Y CB 0.903 39.203 38.460 -0.266 0.000 1.194 166 Y HN 0.150 nan 8.280 nan 0.000 0.469 167 Q N 1.926 121.498 119.800 -0.380 0.000 2.433 167 Q HA 0.750 5.093 4.340 0.004 0.000 0.279 167 Q C -1.969 173.725 176.000 -0.511 0.000 1.105 167 Q CA -0.953 54.676 55.803 -0.290 0.000 0.815 167 Q CB 2.638 31.430 28.738 0.089 0.000 1.403 167 Q HN 0.531 nan 8.270 nan 0.000 0.435 168 F N -0.274 119.648 119.950 -0.047 0.000 2.588 168 F HA 0.872 5.402 4.527 0.004 0.000 0.314 168 F C -0.447 175.412 175.800 0.097 0.000 1.069 168 F CA -0.749 57.289 58.000 0.063 0.000 0.931 168 F CB 2.601 41.565 39.000 -0.060 0.000 1.260 168 F HN 0.851 nan 8.300 nan 0.000 0.465 169 A N 0.964 123.685 122.820 -0.164 0.000 2.566 169 A HA 0.992 5.314 4.320 0.004 0.000 0.292 169 A C -1.753 175.434 177.584 -0.661 0.000 1.112 169 A CA -0.613 50.948 52.037 -0.793 0.000 0.707 169 A CB 1.633 19.853 19.000 -1.301 0.000 1.302 169 A HN 1.264 nan 8.150 nan 0.000 0.409 170 A N 0.090 122.348 122.820 -0.936 0.000 2.455 170 A HA 0.723 5.045 4.320 0.004 0.000 0.300 170 A C -1.461 176.083 177.584 -0.067 0.000 1.040 170 A CA -0.459 51.425 52.037 -0.255 0.000 0.697 170 A CB 1.577 20.518 19.000 -0.099 0.000 1.265 170 A HN 1.519 nan 8.150 nan 0.000 0.407 171 V N 2.266 122.271 119.914 0.152 0.000 2.577 171 V HA 0.412 4.534 4.120 0.004 0.000 0.303 171 V C -0.163 175.839 176.094 -0.154 0.000 1.042 171 V CA -0.480 61.860 62.300 0.066 0.000 0.872 171 V CB 1.632 33.521 31.823 0.110 0.000 0.998 171 V HN 0.986 nan 8.190 nan 0.000 0.423 172 Q N 4.158 123.716 119.800 -0.404 0.000 2.243 172 Q HA 0.638 4.980 4.340 0.004 0.000 0.252 172 Q C -1.341 174.547 176.000 -0.187 0.000 0.909 172 Q CA -0.504 54.816 55.803 -0.805 0.000 0.922 172 Q CB 1.426 29.790 28.738 -0.623 0.000 1.215 172 Q HN 0.743 nan 8.270 nan 0.000 0.427 173 F N 1.011 120.807 119.950 -0.256 0.000 2.551 173 F HA 0.742 5.271 4.527 0.004 0.000 0.316 173 F C -0.365 175.419 175.800 -0.026 0.000 1.089 173 F CA -0.636 57.340 58.000 -0.040 0.000 0.915 173 F CB 1.928 40.993 39.000 0.109 0.000 1.186 173 F HN 0.497 nan 8.300 nan 0.000 0.456 174 S N 1.359 117.039 115.700 -0.034 0.000 4.274 174 S HA 0.196 4.668 4.470 0.004 0.000 0.171 174 S C 1.135 175.736 174.600 0.002 0.000 1.154 174 S CA 0.676 58.815 58.200 -0.100 0.000 1.145 174 S CB 0.403 63.523 63.200 -0.134 0.000 1.986 174 S HN 0.769 nan 8.310 nan 0.000 0.795 175 T N 1.169 115.672 114.554 -0.086 0.000 2.851 175 T HA 0.283 4.636 4.350 0.004 0.000 0.262 175 T C 0.964 175.480 174.700 -0.305 0.000 1.043 175 T CA 1.125 63.160 62.100 -0.107 0.000 1.140 175 T CB -0.157 68.651 68.868 -0.100 0.000 0.872 175 T HN 0.315 nan 8.240 nan 0.000 0.446 176 S N -0.909 114.522 115.700 -0.449 0.000 2.823 176 S HA 0.683 5.156 4.470 0.004 0.000 0.316 176 S C -1.899 172.158 174.600 -0.904 0.000 1.116 176 S CA -0.886 56.760 58.200 -0.923 0.000 0.911 176 S CB 0.619 63.509 63.200 -0.517 0.000 1.276 176 S HN 0.249 nan 8.310 nan 0.000 0.565 177 Y N 0.692 120.848 120.300 -0.240 0.000 2.512 177 Y HA 0.676 5.229 4.550 0.004 0.000 0.348 177 Y C -0.152 175.482 175.900 -0.444 0.000 0.990 177 Y CA -0.968 56.870 58.100 -0.437 0.000 1.033 177 Y CB 1.323 39.234 38.460 -0.914 0.000 1.259 177 Y HN 0.519 nan 8.280 nan 0.000 0.461 178 K N 1.061 121.351 120.400 -0.183 0.000 2.565 178 K HA 0.425 4.747 4.320 0.004 0.000 0.249 178 K C -1.354 175.257 176.600 0.020 0.000 0.958 178 K CA -0.504 55.744 56.287 -0.066 0.000 0.806 178 K CB 1.522 34.009 32.500 -0.022 0.000 1.194 178 K HN 0.786 nan 8.250 nan 0.000 0.434 179 T N 4.071 118.699 114.554 0.123 0.000 2.769 179 T HA 0.043 4.395 4.350 0.004 0.000 0.293 179 T C 0.946 175.694 174.700 0.079 0.000 0.931 179 T CA -0.174 61.989 62.100 0.104 0.000 1.139 179 T CB 0.800 69.732 68.868 0.106 0.000 0.881 179 T HN 0.506 nan 8.240 nan 0.000 0.532 180 E N 2.273 122.521 120.200 0.080 0.000 2.122 180 E HA 0.098 4.450 4.350 0.004 0.000 0.190 180 E C 0.330 177.087 176.600 0.262 0.000 0.977 180 E CA 0.766 57.282 56.400 0.193 0.000 0.820 180 E CB 0.213 30.108 29.700 0.324 0.000 0.770 180 E HN 0.777 nan 8.360 nan 0.000 0.462 181 F N 0.118 120.108 119.950 0.067 0.000 2.665 181 F HA 0.397 4.926 4.527 0.004 0.000 0.308 181 F C -1.279 174.492 175.800 -0.049 0.000 1.112 181 F CA -1.693 56.307 58.000 0.001 0.000 0.972 181 F CB 0.917 39.925 39.000 0.014 0.000 1.295 181 F HN -0.280 nan 8.300 nan 0.000 0.440 182 D N 1.270 121.695 120.400 0.042 0.000 2.487 182 D HA 0.367 5.009 4.640 0.004 0.000 0.262 182 D C 0.515 176.841 176.300 0.043 0.000 1.130 182 D CA -0.583 53.326 54.000 -0.152 0.000 1.038 182 D CB 0.487 41.221 40.800 -0.109 0.000 1.142 182 D HN 0.347 nan 8.370 nan 0.000 0.575 183 F N -0.037 119.978 119.950 0.108 0.000 2.126 183 F HA -0.143 4.386 4.527 0.004 0.000 0.299 183 F C 2.768 178.697 175.800 0.215 0.000 1.096 183 F CA 1.708 59.813 58.000 0.175 0.000 1.255 183 F CB -1.038 37.998 39.000 0.061 0.000 0.997 183 F HN 0.454 nan 8.300 nan 0.000 0.479 184 S N -0.498 115.381 115.700 0.299 0.000 2.399 184 S HA -0.176 4.297 4.470 0.004 0.000 0.231 184 S C 1.682 176.360 174.600 0.130 0.000 1.022 184 S CA 1.421 59.733 58.200 0.188 0.000 0.983 184 S CB -0.601 62.669 63.200 0.117 0.000 0.803 184 S HN 0.325 nan 8.310 nan 0.000 0.480 185 D N 0.534 120.999 120.400 0.108 0.000 2.117 185 D HA -0.079 4.564 4.640 0.004 0.000 0.198 185 D C 1.653 177.958 176.300 0.010 0.000 0.982 185 D CA 1.311 55.280 54.000 -0.052 0.000 0.828 185 D CB -0.613 40.148 40.800 -0.066 0.000 0.967 185 D HN 0.574 nan 8.370 nan 0.000 0.464 186 Y N 1.980 122.376 120.300 0.160 0.000 2.128 186 Y HA -0.239 4.314 4.550 0.004 0.000 0.284 186 Y C 2.237 178.254 175.900 0.195 0.000 1.154 186 Y CA 1.211 59.428 58.100 0.196 0.000 1.149 186 Y CB -0.397 38.331 38.460 0.446 0.000 0.976 186 Y HN -0.220 nan 8.280 nan 0.000 0.505 187 V N 0.845 120.842 119.914 0.138 0.000 2.407 187 V HA -0.287 3.835 4.120 0.004 0.000 0.248 187 V C 2.436 178.532 176.094 0.004 0.000 1.055 187 V CA 2.288 64.618 62.300 0.050 0.000 1.049 187 V CB -0.640 31.277 31.823 0.157 0.000 0.662 187 V HN 0.356 nan 8.190 nan 0.000 0.455 188 K N -1.622 118.808 120.400 0.049 0.000 2.062 188 K HA -0.178 4.144 4.320 0.004 0.000 0.205 188 K C 1.958 178.714 176.600 0.260 0.000 1.051 188 K CA 1.721 58.082 56.287 0.123 0.000 0.941 188 K CB -0.086 32.474 32.500 0.099 0.000 0.719 188 K HN 0.485 nan 8.250 nan 0.000 0.440 189 W N 0.534 121.761 121.300 -0.121 0.000 2.640 189 W HA 0.236 4.898 4.660 0.004 0.000 0.271 189 W C 0.176 176.564 176.519 -0.218 0.000 1.218 189 W CA -0.144 57.116 57.345 -0.142 0.000 1.382 189 W CB 0.081 29.466 29.460 -0.125 0.000 1.067 189 W HN -0.051 nan 8.180 nan 0.000 0.590 190 K N 1.172 121.472 120.400 -0.166 0.000 3.078 190 K HA -0.244 4.078 4.320 0.004 0.000 0.261 190 K C -0.574 175.948 176.600 -0.131 0.000 0.947 190 K CA 1.138 57.207 56.287 -0.364 0.000 0.702 190 K CB -1.200 31.137 32.500 -0.271 0.000 1.318 190 K HN 0.038 nan 8.250 nan 0.000 0.473 191 D N -0.847 119.521 120.400 -0.053 0.000 2.363 191 D HA 0.202 4.845 4.640 0.004 0.000 0.258 191 D C -2.040 174.241 176.300 -0.032 0.000 1.259 191 D CA -2.288 51.688 54.000 -0.040 0.000 0.921 191 D CB 1.369 42.124 40.800 -0.074 0.000 1.201 191 D HN -0.180 nan 8.370 nan 0.000 0.524 192 P HA -0.100 nan 4.420 nan 0.000 0.216 192 P C 0.863 178.098 177.300 -0.107 0.000 1.153 192 P CA 0.877 63.918 63.100 -0.099 0.000 0.858 192 P CB 0.512 32.146 31.700 -0.110 0.000 0.789 193 D N -0.632 119.712 120.400 -0.092 0.000 2.104 193 D HA -0.154 4.489 4.640 0.004 0.000 0.194 193 D C 2.006 178.272 176.300 -0.058 0.000 0.994 193 D CA 1.779 55.727 54.000 -0.088 0.000 0.830 193 D CB -0.859 39.886 40.800 -0.091 0.000 0.959 193 D HN 0.086 nan 8.370 nan 0.000 0.452 194 A N 0.406 123.211 122.820 -0.026 0.000 1.898 194 A HA -0.063 4.260 4.320 0.004 0.000 0.216 194 A C 2.386 180.103 177.584 0.223 0.000 1.181 194 A CA 0.717 52.789 52.037 0.059 0.000 0.620 194 A CB -0.718 18.262 19.000 -0.033 0.000 0.819 194 A HN 0.198 nan 8.150 nan 0.000 0.442 195 L N -0.984 120.319 121.223 0.135 0.000 2.131 195 L HA -0.072 4.271 4.340 0.004 0.000 0.210 195 L C 1.687 178.593 176.870 0.061 0.000 1.092 195 L CA 0.840 55.663 54.840 -0.028 0.000 0.759 195 L CB -0.229 41.454 42.059 -0.627 0.000 0.903 195 L HN 0.327 nan 8.230 nan 0.000 0.435 196 L N -0.974 120.272 121.223 0.038 0.000 2.769 196 L HA 0.060 4.402 4.340 0.004 0.000 0.240 196 L C 2.060 178.946 176.870 0.025 0.000 1.163 196 L CA -0.049 54.836 54.840 0.076 0.000 0.962 196 L CB 0.001 42.049 42.059 -0.018 0.000 1.258 196 L HN 0.121 nan 8.230 nan 0.000 0.513 197 K N 0.010 120.398 120.400 -0.020 0.000 2.097 197 K HA -0.136 4.186 4.320 0.004 0.000 0.206 197 K C 1.037 177.464 176.600 -0.288 0.000 1.049 197 K CA 1.174 57.341 56.287 -0.201 0.000 0.933 197 K CB 0.177 32.479 32.500 -0.329 0.000 0.717 197 K HN 0.384 nan 8.250 nan 0.000 0.442 198 H N 0.060 119.209 119.070 0.131 0.000 2.469 198 H HA 0.163 4.722 4.556 0.004 0.000 0.286 198 H C -0.703 174.722 175.328 0.161 0.000 1.106 198 H CA -0.359 55.768 56.048 0.132 0.000 1.055 198 H CB 0.222 30.058 29.762 0.124 0.000 1.618 198 H HN -0.098 nan 8.280 nan 0.000 0.559 199 V N 1.928 121.995 119.914 0.256 0.000 2.585 199 V HA -0.002 4.120 4.120 0.004 0.000 0.296 199 V C 0.680 176.968 176.094 0.323 0.000 1.035 199 V CA 0.221 62.713 62.300 0.320 0.000 1.084 199 V CB 1.172 33.215 31.823 0.367 0.000 0.953 199 V HN 0.266 nan 8.190 nan 0.000 0.483 200 K N 4.193 124.763 120.400 0.283 0.000 2.358 200 K HA 0.314 4.636 4.320 0.004 0.000 0.260 200 K C -0.081 176.604 176.600 0.142 0.000 0.956 200 K CA -0.696 55.708 56.287 0.194 0.000 0.834 200 K CB 0.754 33.323 32.500 0.115 0.000 1.102 200 K HN 0.911 nan 8.250 nan 0.000 0.431 201 H N 5.492 124.444 119.070 -0.198 0.000 3.091 201 H HA -0.023 4.535 4.556 0.004 0.000 0.289 201 H C 0.951 176.071 175.328 -0.347 0.000 0.995 201 H CA -0.018 55.624 56.048 -0.676 0.000 1.461 201 H CB 0.695 29.834 29.762 -1.037 0.000 1.510 201 H HN 0.689 nan 8.280 nan 0.000 0.546 202 M N 4.472 124.010 119.600 -0.103 0.000 2.132 202 M HA -0.130 4.353 4.480 0.004 0.000 0.263 202 M C 1.106 177.244 176.300 -0.269 0.000 1.065 202 M CA 1.088 56.298 55.300 -0.150 0.000 1.122 202 M CB 0.107 32.645 32.600 -0.104 0.000 1.365 202 M HN 0.751 nan 8.290 nan 0.000 0.411 203 L N 0.114 121.081 121.223 -0.427 0.000 3.717 203 L HA -0.264 4.078 4.340 0.004 0.000 0.411 203 L C -0.097 176.637 176.870 -0.227 0.000 1.233 203 L CA -0.236 54.327 54.840 -0.462 0.000 0.917 203 L CB -2.058 39.685 42.059 -0.525 0.000 1.902 203 L HN 0.306 nan 8.230 nan 0.000 0.894 204 L N -1.903 119.225 121.223 -0.157 0.000 2.845 204 L HA 0.543 4.885 4.340 0.004 0.000 0.223 204 L C 0.922 177.752 176.870 -0.067 0.000 1.981 204 L CA -1.008 53.769 54.840 -0.104 0.000 2.671 204 L CB 0.123 42.121 42.059 -0.100 0.000 2.610 204 L HN -0.027 nan 8.230 nan 0.000 0.629 205 L N -0.869 120.329 121.223 -0.042 0.000 2.946 205 L HA 0.368 4.711 4.340 0.004 0.000 0.189 205 L C -0.240 176.646 176.870 0.026 0.000 1.249 205 L CA -0.241 54.599 54.840 0.000 0.000 1.098 205 L CB 0.358 42.429 42.059 0.020 0.000 2.064 205 L HN 0.427 nan 8.230 nan 0.000 0.522 206 T N 0.111 114.728 114.554 0.104 0.000 3.542 206 T HA 0.213 4.565 4.350 0.004 0.000 0.276 206 T C -0.363 174.548 174.700 0.350 0.000 1.412 206 T CA -0.468 61.755 62.100 0.206 0.000 1.664 206 T CB -0.353 68.622 68.868 0.179 0.000 0.863 206 T HN 0.270 nan 8.240 nan 0.000 0.661 207 N N 1.948 120.889 118.700 0.403 0.000 3.050 207 N HA 0.113 4.855 4.740 0.004 0.000 0.289 207 N C 1.305 176.995 175.510 0.301 0.000 1.209 207 N CA -0.028 53.243 53.050 0.368 0.000 1.154 207 N CB 0.784 39.474 38.487 0.337 0.000 1.444 207 N HN 0.382 nan 8.380 nan 0.000 0.529 208 T N -0.402 114.233 114.554 0.135 0.000 2.746 208 T HA -0.072 4.281 4.350 0.004 0.000 0.267 208 T C 1.551 176.007 174.700 -0.407 0.000 1.039 208 T CA 1.046 62.906 62.100 -0.400 0.000 1.142 208 T CB -0.199 68.314 68.868 -0.591 0.000 0.866 208 T HN 0.332 nan 8.240 nan 0.000 0.444 209 F N 1.650 121.556 119.950 -0.074 0.000 2.102 209 F HA 0.055 4.584 4.527 0.004 0.000 0.298 209 F C 2.767 178.526 175.800 -0.067 0.000 1.105 209 F CA 1.197 59.212 58.000 0.025 0.000 1.239 209 F CB -0.922 38.163 39.000 0.141 0.000 0.991 209 F HN 0.235 nan 8.300 nan 0.000 0.474 210 G N -0.750 108.145 108.800 0.159 0.000 2.422 210 G HA2 -0.159 3.803 3.960 0.004 0.000 0.218 210 G HA3 -0.159 3.803 3.960 0.004 0.000 0.218 210 G C 1.841 176.401 174.900 -0.567 0.000 1.140 210 G CA 0.756 45.853 45.100 -0.005 0.000 0.775 210 G HN 0.458 nan 8.290 nan 0.000 0.545 211 A N 0.799 123.271 122.820 -0.580 0.000 1.898 211 A HA 0.080 4.402 4.320 0.004 0.000 0.216 211 A C 2.380 179.693 177.584 -0.451 0.000 1.181 211 A CA 1.197 52.778 52.037 -0.760 0.000 0.620 211 A CB -0.329 18.194 19.000 -0.795 0.000 0.819 211 A HN 0.361 nan 8.150 nan 0.000 0.442 212 I N 0.026 120.372 120.570 -0.374 0.000 2.252 212 I HA -0.246 3.927 4.170 0.004 0.000 0.245 212 I C 2.208 178.268 176.117 -0.095 0.000 1.102 212 I CA 1.034 62.209 61.300 -0.210 0.000 1.385 212 I CB -0.446 37.432 38.000 -0.204 0.000 1.064 212 I HN 0.356 nan 8.210 nan 0.000 0.414 213 N N 0.354 119.004 118.700 -0.084 0.000 2.120 213 N HA -0.253 4.490 4.740 0.004 0.000 0.188 213 N C 1.922 177.404 175.510 -0.047 0.000 1.024 213 N CA 1.522 54.552 53.050 -0.034 0.000 0.852 213 N CB -0.392 38.098 38.487 0.004 0.000 1.003 213 N HN 0.381 nan 8.380 nan 0.000 0.424 214 Y N 2.281 122.419 120.300 -0.269 0.000 2.128 214 Y HA -0.224 4.329 4.550 0.004 0.000 0.284 214 Y C 2.365 178.191 175.900 -0.124 0.000 1.154 214 Y CA 1.379 59.337 58.100 -0.237 0.000 1.149 214 Y CB -0.452 37.726 38.460 -0.470 0.000 0.976 214 Y HN -0.224 nan 8.280 nan 0.000 0.505 215 V N 0.516 120.423 119.914 -0.012 0.000 2.295 215 V HA -0.354 3.769 4.120 0.004 0.000 0.246 215 V C 2.689 178.810 176.094 0.045 0.000 1.049 215 V CA 1.935 64.218 62.300 -0.028 0.000 1.024 215 V CB -1.596 30.259 31.823 0.055 0.000 0.648 215 V HN 0.598 nan 8.190 nan 0.000 0.447 216 A N 0.334 123.202 122.820 0.080 0.000 1.972 216 A HA -0.216 4.107 4.320 0.004 0.000 0.219 216 A C 2.407 180.032 177.584 0.068 0.000 1.169 216 A CA 2.609 54.722 52.037 0.126 0.000 0.635 216 A CB -0.671 18.354 19.000 0.040 0.000 0.810 216 A HN 0.661 nan 8.150 nan 0.000 0.446 217 T N -4.701 109.833 114.554 -0.032 0.000 3.023 217 T HA 0.142 4.494 4.350 0.004 0.000 0.249 217 T C 1.210 175.835 174.700 -0.124 0.000 1.050 217 T CA 0.783 62.850 62.100 -0.055 0.000 1.088 217 T CB 0.160 68.998 68.868 -0.050 0.000 0.946 217 T HN 0.293 nan 8.240 nan 0.000 0.480 218 E N 0.639 120.663 120.200 -0.293 0.000 2.473 218 E HA 0.296 4.649 4.350 0.004 0.000 0.204 218 E C 1.753 178.147 176.600 -0.343 0.000 0.994 218 E CA 0.247 56.402 56.400 -0.408 0.000 0.945 218 E CB 0.916 30.093 29.700 -0.872 0.000 0.990 218 E HN 0.442 nan 8.360 nan 0.000 0.493 219 V N -0.384 119.357 119.914 -0.289 0.000 3.013 219 V HA 0.117 4.239 4.120 0.004 0.000 0.238 219 V C 0.513 176.505 176.094 -0.171 0.000 1.161 219 V CA 0.231 62.353 62.300 -0.298 0.000 1.170 219 V CB 0.032 31.601 31.823 -0.425 0.000 0.917 219 V HN 0.014 nan 8.190 nan 0.000 0.478 220 F N 3.313 123.285 119.950 0.037 0.000 2.678 220 F HA 0.402 4.931 4.527 0.004 0.000 0.358 220 F C 0.814 176.649 175.800 0.058 0.000 1.256 220 F CA 0.174 58.250 58.000 0.126 0.000 1.278 220 F CB -0.587 38.452 39.000 0.065 0.000 1.681 220 F HN 0.004 nan 8.300 nan 0.000 0.661 221 R N 0.801 121.420 120.500 0.198 0.000 2.574 221 R HA 0.176 4.518 4.340 0.004 0.000 0.288 221 R C 0.960 177.327 176.300 0.112 0.000 1.004 221 R CA -0.750 55.418 56.100 0.113 0.000 0.895 221 R CB 1.875 32.206 30.300 0.052 0.000 1.191 221 R HN 0.366 nan 8.270 nan 0.000 0.444 222 E N 2.391 122.635 120.200 0.074 0.000 2.110 222 E HA -0.208 4.144 4.350 0.004 0.000 0.193 222 E C 1.031 177.666 176.600 0.058 0.000 0.988 222 E CA 1.497 57.930 56.400 0.056 0.000 0.804 222 E CB 0.423 30.141 29.700 0.029 0.000 0.745 222 E HN 0.577 nan 8.360 nan 0.000 0.458 223 E N 0.371 120.601 120.200 0.050 0.000 2.338 223 E HA -0.174 4.178 4.350 0.004 0.000 0.197 223 E C 1.580 178.212 176.600 0.054 0.000 1.007 223 E CA 0.685 57.111 56.400 0.043 0.000 0.849 223 E CB -0.140 29.578 29.700 0.030 0.000 0.774 223 E HN 0.419 nan 8.360 nan 0.000 0.506 224 L N -0.057 121.211 121.223 0.075 0.000 2.741 224 L HA 0.363 4.706 4.340 0.004 0.000 0.237 224 L C 1.138 178.111 176.870 0.171 0.000 1.178 224 L CA 0.232 55.125 54.840 0.088 0.000 0.973 224 L CB 0.268 42.356 42.059 0.047 0.000 1.255 224 L HN 0.315 nan 8.230 nan 0.000 0.498 225 G N 0.055 108.952 108.800 0.162 0.000 2.195 225 G HA2 -0.227 3.736 3.960 0.004 0.000 0.224 225 G HA3 -0.227 3.736 3.960 0.004 0.000 0.224 225 G C 0.443 175.415 174.900 0.120 0.000 0.990 225 G CA -0.122 45.087 45.100 0.181 0.000 0.639 225 G HN 0.456 nan 8.290 nan 0.000 0.514 226 A N 0.289 123.186 122.820 0.129 0.000 2.445 226 A HA 0.688 5.011 4.320 0.004 0.000 0.242 226 A C 0.667 178.190 177.584 -0.100 0.000 1.075 226 A CA 0.297 52.270 52.037 -0.107 0.000 0.777 226 A CB 0.236 19.291 19.000 0.091 0.000 1.013 226 A HN 0.492 nan 8.150 nan 0.000 0.493 227 R N 2.496 122.885 120.500 -0.185 0.000 2.229 227 R HA 0.298 4.641 4.340 0.004 0.000 0.332 227 R C -2.054 174.187 176.300 -0.098 0.000 0.989 227 R CA -1.622 54.404 56.100 -0.122 0.000 0.842 227 R CB 1.088 31.298 30.300 -0.149 0.000 1.119 227 R HN 0.474 nan 8.270 nan 0.000 0.456 228 P HA -0.219 nan 4.420 nan 0.000 0.217 228 P C 0.307 177.562 177.300 -0.075 0.000 1.148 228 P CA 1.384 64.450 63.100 -0.058 0.000 0.828 228 P CB 0.211 31.887 31.700 -0.040 0.000 0.783 229 D N -1.270 119.083 120.400 -0.078 0.000 2.317 229 D HA 0.060 4.703 4.640 0.004 0.000 0.211 229 D C 0.709 176.946 176.300 -0.106 0.000 0.966 229 D CA 0.026 53.977 54.000 -0.082 0.000 0.876 229 D CB -0.537 40.221 40.800 -0.069 0.000 0.927 229 D HN 0.073 nan 8.370 nan 0.000 0.519 230 A N 0.143 122.883 122.820 -0.132 0.000 2.351 230 A HA 0.419 4.741 4.320 0.004 0.000 0.257 230 A C 0.441 177.926 177.584 -0.165 0.000 1.087 230 A CA -0.445 51.491 52.037 -0.168 0.000 0.798 230 A CB 0.274 19.143 19.000 -0.218 0.000 1.033 230 A HN 0.167 nan 8.150 nan 0.000 0.488 231 T N 2.923 117.373 114.554 -0.174 0.000 2.779 231 T HA 0.210 4.563 4.350 0.004 0.000 0.296 231 T C 0.109 174.708 174.700 -0.167 0.000 0.938 231 T CA 0.193 62.197 62.100 -0.161 0.000 1.119 231 T CB 0.016 68.802 68.868 -0.138 0.000 0.891 231 T HN 0.517 nan 8.240 nan 0.000 0.526 232 K N 2.731 123.001 120.400 -0.216 0.000 2.297 232 K HA 0.509 4.832 4.320 0.004 0.000 0.286 232 K C -0.679 175.837 176.600 -0.140 0.000 1.053 232 K CA -0.533 55.583 56.287 -0.285 0.000 0.940 232 K CB 0.962 32.980 32.500 -0.803 0.000 1.019 232 K HN 0.283 nan 8.250 nan 0.000 0.475 233 V N 3.909 123.868 119.914 0.075 0.000 2.789 233 V HA 0.368 4.491 4.120 0.004 0.000 0.311 233 V C -1.215 175.018 176.094 0.233 0.000 1.073 233 V CA -1.067 61.299 62.300 0.110 0.000 0.921 233 V CB 1.887 33.762 31.823 0.086 0.000 1.009 233 V HN 0.500 nan 8.190 nan 0.000 0.426 234 L N 5.288 126.622 121.223 0.183 0.000 2.376 234 L HA 0.658 5.000 4.340 0.004 0.000 0.275 234 L C -0.746 176.246 176.870 0.202 0.000 0.987 234 L CA -0.174 54.782 54.840 0.192 0.000 0.828 234 L CB 1.431 43.597 42.059 0.179 0.000 1.249 234 L HN 0.562 nan 8.230 nan 0.000 0.409 235 I N 6.265 126.960 120.570 0.208 0.000 2.321 235 I HA 0.391 4.564 4.170 0.004 0.000 0.291 235 I C -0.471 175.857 176.117 0.352 0.000 0.998 235 I CA -0.344 61.161 61.300 0.342 0.000 1.227 235 I CB 1.265 39.520 38.000 0.425 0.000 1.368 235 I HN 0.485 nan 8.210 nan 0.000 0.466 236 I N 7.542 128.289 120.570 0.295 0.000 2.377 236 I HA 0.432 4.605 4.170 0.004 0.000 0.293 236 I C -0.451 175.827 176.117 0.267 0.000 0.987 236 I CA -0.396 61.048 61.300 0.241 0.000 1.185 236 I CB 1.602 39.645 38.000 0.072 0.000 1.341 236 I HN 0.375 nan 8.210 nan 0.000 0.455 237 I N 5.144 125.923 120.570 0.350 0.000 2.418 237 I HA 0.462 4.635 4.170 0.004 0.000 0.287 237 I C -0.151 176.160 176.117 0.322 0.000 1.008 237 I CA -0.167 61.305 61.300 0.287 0.000 1.104 237 I CB 2.070 40.253 38.000 0.305 0.000 1.264 237 I HN 0.493 nan 8.210 nan 0.000 0.438 238 T N 2.761 117.468 114.554 0.254 0.000 2.900 238 T HA 0.292 4.644 4.350 0.004 0.000 0.303 238 T C -0.519 174.418 174.700 0.395 0.000 1.142 238 T CA -0.515 61.780 62.100 0.325 0.000 1.007 238 T CB 1.454 70.551 68.868 0.380 0.000 1.156 238 T HN 0.761 nan 8.240 nan 0.000 0.490 239 D N 1.105 121.765 120.400 0.434 0.000 2.479 239 D HA 0.339 4.982 4.640 0.004 0.000 0.218 239 D C 0.521 177.046 176.300 0.375 0.000 1.177 239 D CA -0.211 54.078 54.000 0.482 0.000 0.830 239 D CB 0.341 41.432 40.800 0.485 0.000 1.014 239 D HN 0.754 nan 8.370 nan 0.000 0.503 240 G N -0.397 108.607 108.800 0.341 0.000 2.623 240 G HA2 0.344 4.307 3.960 0.004 0.000 0.290 240 G HA3 0.344 4.307 3.960 0.004 0.000 0.290 240 G C -1.209 173.802 174.900 0.185 0.000 1.437 240 G CA -0.840 44.262 45.100 0.004 0.000 0.798 240 G HN 0.010 nan 8.290 nan 0.000 0.488 241 E N -0.183 120.030 120.200 0.022 0.000 2.404 241 E HA 0.422 4.775 4.350 0.004 0.000 0.261 241 E C 0.751 177.482 176.600 0.217 0.000 1.074 241 E CA 0.073 56.591 56.400 0.196 0.000 0.917 241 E CB 1.104 30.865 29.700 0.102 0.000 0.965 241 E HN 0.690 nan 8.360 nan 0.000 0.433 242 A N 1.584 124.589 122.820 0.309 0.000 2.511 242 A HA 0.038 4.361 4.320 0.004 0.000 0.242 242 A C 1.053 178.790 177.584 0.256 0.000 1.069 242 A CA 0.139 52.365 52.037 0.315 0.000 0.763 242 A CB 0.054 19.331 19.000 0.462 0.000 1.001 242 A HN 0.743 nan 8.150 nan 0.000 0.498 243 T N -1.181 113.507 114.554 0.223 0.000 3.086 243 T HA 0.192 4.544 4.350 0.004 0.000 0.250 243 T C 0.192 174.992 174.700 0.166 0.000 1.074 243 T CA 0.474 62.669 62.100 0.158 0.000 0.988 243 T CB -0.450 68.485 68.868 0.112 0.000 0.988 243 T HN 0.796 nan 8.240 nan 0.000 0.530 244 D N 1.216 121.763 120.400 0.245 0.000 2.654 244 D HA 0.644 5.286 4.640 0.004 0.000 0.255 244 D C -0.405 176.008 176.300 0.189 0.000 1.101 244 D CA -0.767 53.355 54.000 0.202 0.000 1.116 244 D CB 1.418 42.352 40.800 0.224 0.000 1.348 244 D HN 0.273 nan 8.370 nan 0.000 0.609 245 S N -2.889 112.753 115.700 -0.097 0.000 2.720 245 S HA 0.919 5.391 4.470 0.004 0.000 0.287 245 S C 0.292 174.362 174.600 -0.884 0.000 1.168 245 S CA -0.173 57.661 58.200 -0.610 0.000 0.832 245 S CB 1.682 64.700 63.200 -0.303 0.000 1.166 245 S HN 1.488 nan 8.310 nan 0.000 0.493 246 G N 0.834 108.964 108.800 -1.116 0.000 2.233 246 G HA2 0.292 4.254 3.960 0.004 0.000 0.162 246 G HA3 0.292 4.254 3.960 0.004 0.000 0.162 246 G C -1.572 173.084 174.900 -0.406 0.000 1.327 246 G CA -0.043 44.716 45.100 -0.569 0.000 1.187 246 G HN 1.716 nan 8.290 nan 0.000 0.479 247 N N -1.229 117.491 118.700 0.033 0.000 2.610 247 N HA 0.630 5.373 4.740 0.004 0.000 0.264 247 N C -0.158 175.562 175.510 0.350 0.000 1.348 247 N CA -0.387 52.821 53.050 0.263 0.000 0.819 247 N CB 1.590 40.139 38.487 0.103 0.000 1.521 247 N HN 1.381 nan 8.380 nan 0.000 0.497 248 I N -3.435 117.297 120.570 0.270 0.000 3.424 248 I HA 0.499 4.671 4.170 0.004 0.000 0.339 248 I C -0.423 175.742 176.117 0.080 0.000 1.549 248 I CA -0.507 60.893 61.300 0.166 0.000 1.049 248 I CB 0.293 38.380 38.000 0.145 0.000 1.439 248 I HN 0.262 nan 8.210 nan 0.000 0.500 249 D N 2.716 123.157 120.400 0.067 0.000 2.149 249 D HA -0.193 4.450 4.640 0.004 0.000 0.198 249 D C 2.279 178.585 176.300 0.010 0.000 0.990 249 D CA 1.816 55.833 54.000 0.028 0.000 0.839 249 D CB 0.163 40.976 40.800 0.022 0.000 0.948 249 D HN 0.627 nan 8.370 nan 0.000 0.460 250 A N 0.500 123.331 122.820 0.018 0.000 2.125 250 A HA 0.037 4.359 4.320 0.004 0.000 0.219 250 A C 2.051 179.625 177.584 -0.015 0.000 1.156 250 A CA 1.690 53.728 52.037 0.001 0.000 0.671 250 A CB -0.201 18.805 19.000 0.010 0.000 0.794 250 A HN 0.229 nan 8.150 nan 0.000 0.459 251 A N -0.136 122.677 122.820 -0.011 0.000 2.430 251 A HA 0.305 4.627 4.320 0.004 0.000 0.243 251 A C 1.608 179.156 177.584 -0.060 0.000 1.254 251 A CA 0.727 52.744 52.037 -0.034 0.000 0.914 251 A CB -0.228 18.767 19.000 -0.008 0.000 0.998 251 A HN 0.570 nan 8.150 nan 0.000 0.515 252 K N 1.385 121.753 120.400 -0.052 0.000 2.160 252 K HA -0.208 4.114 4.320 0.004 0.000 0.206 252 K C 0.880 177.422 176.600 -0.097 0.000 1.047 252 K CA 1.930 58.178 56.287 -0.065 0.000 0.930 252 K CB -0.390 32.080 32.500 -0.050 0.000 0.720 252 K HN 0.453 nan 8.250 nan 0.000 0.450 253 D N 0.653 120.984 120.400 -0.115 0.000 2.349 253 D HA -0.019 4.623 4.640 0.004 0.000 0.224 253 D C 0.329 176.514 176.300 -0.191 0.000 1.029 253 D CA 0.125 54.040 54.000 -0.143 0.000 0.879 253 D CB -0.103 40.610 40.800 -0.145 0.000 0.906 253 D HN 0.355 nan 8.370 nan 0.000 0.528 254 I N 1.131 121.586 120.570 -0.192 0.000 2.392 254 I HA 0.240 4.412 4.170 0.004 0.000 0.295 254 I C 0.500 176.525 176.117 -0.154 0.000 0.985 254 I CA -1.055 60.114 61.300 -0.220 0.000 1.221 254 I CB 2.138 40.007 38.000 -0.217 0.000 1.366 254 I HN -0.299 nan 8.210 nan 0.000 0.467 255 I N 6.316 126.805 120.570 -0.135 0.000 2.452 255 I HA 0.162 4.335 4.170 0.004 0.000 0.287 255 I C 0.163 176.255 176.117 -0.041 0.000 1.079 255 I CA 0.091 61.312 61.300 -0.132 0.000 1.387 255 I CB 0.155 38.115 38.000 -0.067 0.000 1.404 255 I HN 0.482 nan 8.210 nan 0.000 0.522 256 R N 5.901 126.353 120.500 -0.079 0.000 2.439 256 R HA 0.382 4.725 4.340 0.004 0.000 0.310 256 R C -1.355 175.065 176.300 0.200 0.000 0.955 256 R CA -0.726 55.408 56.100 0.058 0.000 0.853 256 R CB 1.808 32.115 30.300 0.012 0.000 1.171 256 R HN 0.448 nan 8.270 nan 0.000 0.449 257 Y N 3.897 124.309 120.300 0.187 0.000 2.328 257 Y HA 0.494 5.046 4.550 0.004 0.000 0.336 257 Y C -0.904 175.095 175.900 0.164 0.000 0.960 257 Y CA -0.998 57.255 58.100 0.255 0.000 1.134 257 Y CB 0.940 39.556 38.460 0.260 0.000 1.166 257 Y HN 0.574 nan 8.280 nan 0.000 0.464 258 I N 7.437 127.900 120.570 -0.178 0.000 2.474 258 I HA 0.515 4.687 4.170 0.004 0.000 0.294 258 I C -1.386 174.584 176.117 -0.243 0.000 1.005 258 I CA -0.782 60.458 61.300 -0.099 0.000 1.113 258 I CB 0.979 38.963 38.000 -0.027 0.000 1.289 258 I HN 0.597 nan 8.210 nan 0.000 0.436 259 I N 7.228 127.741 120.570 -0.096 0.000 2.382 259 I HA 0.437 4.609 4.170 0.004 0.000 0.286 259 I C 0.317 176.332 176.117 -0.171 0.000 1.002 259 I CA -0.413 60.805 61.300 -0.137 0.000 1.135 259 I CB 1.605 39.573 38.000 -0.053 0.000 1.288 259 I HN 0.627 nan 8.210 nan 0.000 0.448 260 G N 7.587 116.185 108.800 -0.336 0.000 2.368 260 G HA2 0.760 4.723 3.960 0.004 0.000 0.320 260 G HA3 0.760 4.723 3.960 0.004 0.000 0.320 260 G C -0.663 174.083 174.900 -0.257 0.000 1.158 260 G CA -0.377 44.379 45.100 -0.574 0.000 0.912 260 G HN 0.490 nan 8.290 nan 0.000 0.456 261 I N 1.846 122.424 120.570 0.014 0.000 2.509 261 I HA 0.735 4.908 4.170 0.004 0.000 0.293 261 I C 0.690 176.787 176.117 -0.034 0.000 1.020 261 I CA -0.393 60.792 61.300 -0.192 0.000 1.088 261 I CB 1.915 39.473 38.000 -0.736 0.000 1.267 261 I HN 0.942 nan 8.210 nan 0.000 0.430 262 G N 5.233 113.981 108.800 -0.088 0.000 2.582 262 G HA2 -0.198 3.765 3.960 0.004 0.000 0.222 262 G HA3 -0.198 3.765 3.960 0.004 0.000 0.222 262 G C 0.334 175.238 174.900 0.006 0.000 1.311 262 G CA -0.003 45.075 45.100 -0.037 0.000 0.915 262 G HN 0.887 nan 8.290 nan 0.000 0.528 263 K N -0.852 119.500 120.400 -0.080 0.000 2.209 263 K HA -0.094 4.229 4.320 0.004 0.000 0.204 263 K C 1.575 178.104 176.600 -0.119 0.000 1.048 263 K CA 1.969 58.190 56.287 -0.110 0.000 0.940 263 K CB -0.178 32.228 32.500 -0.156 0.000 0.729 263 K HN 0.557 nan 8.250 nan 0.000 0.451 264 H N -0.463 118.534 119.070 -0.122 0.000 2.559 264 H HA 0.024 4.582 4.556 0.004 0.000 0.273 264 H C 0.160 175.169 175.328 -0.532 0.000 1.000 264 H CA 0.526 56.374 56.048 -0.333 0.000 1.195 264 H CB -0.017 29.470 29.762 -0.458 0.000 1.368 264 H HN 0.244 nan 8.280 nan 0.000 0.592 265 F N 0.113 120.128 119.950 0.109 0.000 2.791 265 F HA 0.163 4.693 4.527 0.005 0.000 0.308 265 F C 1.981 177.801 175.800 0.033 0.000 1.138 265 F CA -0.437 57.602 58.000 0.065 0.000 1.294 265 F CB 0.508 39.535 39.000 0.044 0.000 0.975 265 F HN -0.040 nan 8.300 nan 0.000 0.512 266 Q N 1.309 121.191 119.800 0.136 0.000 2.084 266 Q HA -0.092 4.250 4.340 0.004 0.000 0.202 266 Q C 1.048 177.099 176.000 0.085 0.000 0.978 266 Q CA 1.615 57.471 55.803 0.088 0.000 0.844 266 Q CB -0.310 28.458 28.738 0.050 0.000 0.898 266 Q HN 0.344 nan 8.270 nan 0.000 0.426 267 T N -2.261 112.345 114.554 0.088 0.000 2.909 267 T HA 0.232 4.585 4.350 0.004 0.000 0.289 267 T C 0.789 175.538 174.700 0.082 0.000 1.005 267 T CA -0.349 61.792 62.100 0.069 0.000 1.084 267 T CB 1.344 70.243 68.868 0.052 0.000 0.975 267 T HN 0.339 nan 8.240 nan 0.000 0.509 268 K N 1.236 121.669 120.400 0.055 0.000 2.074 268 K HA -0.259 4.063 4.320 0.004 0.000 0.209 268 K C 2.024 178.641 176.600 0.030 0.000 1.048 268 K CA 2.026 58.338 56.287 0.043 0.000 0.926 268 K CB -0.194 32.322 32.500 0.026 0.000 0.713 268 K HN 0.870 nan 8.250 nan 0.000 0.444 269 E N 0.338 120.555 120.200 0.028 0.000 2.077 269 E HA -0.186 4.167 4.350 0.004 0.000 0.193 269 E C 1.920 178.546 176.600 0.043 0.000 0.989 269 E CA 1.638 58.047 56.400 0.014 0.000 0.800 269 E CB -0.051 29.658 29.700 0.015 0.000 0.746 269 E HN 0.524 nan 8.360 nan 0.000 0.452 270 S N 0.127 115.885 115.700 0.097 0.000 2.368 270 S HA -0.219 4.253 4.470 0.004 0.000 0.224 270 S C 1.971 176.765 174.600 0.324 0.000 1.029 270 S CA 1.150 59.461 58.200 0.185 0.000 0.988 270 S CB -0.358 62.934 63.200 0.152 0.000 0.838 270 S HN 0.312 nan 8.310 nan 0.000 0.462 271 Q N 1.130 121.080 119.800 0.249 0.000 2.084 271 Q HA -0.097 4.246 4.340 0.004 0.000 0.202 271 Q C 2.236 178.236 176.000 -0.000 0.000 0.978 271 Q CA 1.668 57.559 55.803 0.146 0.000 0.844 271 Q CB -0.294 28.502 28.738 0.098 0.000 0.898 271 Q HN 0.722 nan 8.270 nan 0.000 0.426 272 E N 0.008 120.115 120.200 -0.156 0.000 2.268 272 E HA -0.146 4.207 4.350 0.004 0.000 0.195 272 E C 2.013 178.413 176.600 -0.334 0.000 0.995 272 E CA 1.418 57.481 56.400 -0.561 0.000 0.836 272 E CB -0.072 29.383 29.700 -0.409 0.000 0.763 272 E HN 0.488 nan 8.360 nan 0.000 0.491 273 T N -0.837 113.679 114.554 -0.063 0.000 3.007 273 T HA -0.070 4.282 4.350 0.004 0.000 0.270 273 T C 1.787 176.504 174.700 0.029 0.000 1.107 273 T CA 0.586 62.693 62.100 0.013 0.000 1.118 273 T CB -0.160 68.792 68.868 0.140 0.000 0.889 273 T HN 0.105 nan 8.240 nan 0.000 0.506 274 L N -0.394 120.895 121.223 0.111 0.000 2.418 274 L HA 0.144 4.486 4.340 0.004 0.000 0.218 274 L C 2.676 179.640 176.870 0.157 0.000 1.125 274 L CA 0.665 55.629 54.840 0.208 0.000 0.835 274 L CB -0.673 41.452 42.059 0.110 0.000 0.953 274 L HN 0.423 nan 8.230 nan 0.000 0.454 275 H N 1.235 120.261 119.070 -0.074 0.000 2.387 275 H HA -0.192 4.367 4.556 0.004 0.000 0.299 275 H C 2.088 177.334 175.328 -0.137 0.000 1.099 275 H CA 1.451 57.452 56.048 -0.079 0.000 1.315 275 H CB 0.107 29.833 29.762 -0.059 0.000 1.380 275 H HN 0.418 nan 8.280 nan 0.000 0.513 276 K N 0.731 121.039 120.400 -0.154 0.000 2.280 276 K HA -0.112 4.211 4.320 0.004 0.000 0.202 276 K C 1.030 177.432 176.600 -0.329 0.000 1.047 276 K CA 1.406 57.516 56.287 -0.294 0.000 0.942 276 K CB -0.112 32.130 32.500 -0.430 0.000 0.739 276 K HN 0.159 nan 8.250 nan 0.000 0.457 277 F N 1.537 121.440 119.950 -0.079 0.000 2.664 277 F HA 0.297 4.826 4.527 0.003 0.000 0.296 277 F C 1.249 176.992 175.800 -0.095 0.000 1.125 277 F CA -0.349 57.571 58.000 -0.133 0.000 1.444 277 F CB 0.014 38.913 39.000 -0.169 0.000 1.114 277 F HN 0.047 nan 8.300 nan 0.000 0.576 278 A N -0.464 122.397 122.820 0.067 0.000 2.294 278 A HA 0.621 4.943 4.320 0.004 0.000 0.330 278 A C 0.514 178.046 177.584 -0.087 0.000 1.133 278 A CA -0.485 51.559 52.037 0.011 0.000 0.836 278 A CB 0.351 19.358 19.000 0.011 0.000 1.190 278 A HN 0.033 nan 8.150 nan 0.000 0.492 279 S N 0.200 115.764 115.700 -0.226 0.000 2.596 279 S HA 0.194 4.666 4.470 0.004 0.000 0.260 279 S C 0.175 174.585 174.600 -0.316 0.000 1.336 279 S CA -0.108 57.818 58.200 -0.458 0.000 0.993 279 S CB 0.254 62.827 63.200 -1.045 0.000 0.923 279 S HN 0.566 nan 8.310 nan 0.000 0.567 280 K N 2.010 122.260 120.400 -0.250 0.000 2.130 280 K HA 0.431 4.753 4.320 0.004 0.000 0.268 280 K C -2.405 174.261 176.600 0.110 0.000 0.983 280 K CA -1.674 54.585 56.287 -0.046 0.000 0.893 280 K CB 0.531 33.002 32.500 -0.048 0.000 1.066 280 K HN 0.390 nan 8.250 nan 0.000 0.450 281 P HA 0.130 nan 4.420 nan 0.000 0.279 281 P C -0.106 177.244 177.300 0.084 0.000 1.252 281 P CA -0.384 62.770 63.100 0.090 0.000 0.811 281 P CB 1.342 33.072 31.700 0.050 0.000 1.035 282 A N 2.009 124.775 122.820 -0.089 0.000 1.978 282 A HA -0.181 4.142 4.320 0.004 0.000 0.220 282 A C 2.173 179.617 177.584 -0.234 0.000 1.170 282 A CA 2.201 54.066 52.037 -0.288 0.000 0.636 282 A CB -1.655 16.838 19.000 -0.845 0.000 0.810 282 A HN 0.683 nan 8.150 nan 0.000 0.448 283 S N -0.425 115.189 115.700 -0.143 0.000 2.419 283 S HA -0.163 4.310 4.470 0.004 0.000 0.235 283 S C 1.448 175.981 174.600 -0.113 0.000 1.019 283 S CA 1.491 59.629 58.200 -0.105 0.000 0.982 283 S CB -0.213 62.952 63.200 -0.058 0.000 0.789 283 S HN 0.587 nan 8.310 nan 0.000 0.490 284 E N -0.089 120.043 120.200 -0.114 0.000 2.307 284 E HA 0.250 4.602 4.350 0.004 0.000 0.195 284 E C 0.666 177.009 176.600 -0.429 0.000 0.975 284 E CA 0.409 56.648 56.400 -0.268 0.000 0.878 284 E CB -0.084 29.413 29.700 -0.339 0.000 0.845 284 E HN 0.698 nan 8.360 nan 0.000 0.488 285 F N 0.090 119.980 119.950 -0.100 0.000 2.682 285 F HA 0.169 4.698 4.527 0.004 0.000 0.308 285 F C 0.436 175.954 175.800 -0.470 0.000 1.093 285 F CA -0.105 57.795 58.000 -0.167 0.000 1.244 285 F CB 1.117 40.089 39.000 -0.046 0.000 1.052 285 F HN -0.316 nan 8.300 nan 0.000 0.573 286 V N 1.101 120.837 119.914 -0.296 0.000 2.409 286 V HA 0.423 4.546 4.120 0.004 0.000 0.291 286 V C -0.542 175.351 176.094 -0.335 0.000 1.020 286 V CA -0.815 61.286 62.300 -0.331 0.000 0.848 286 V CB 1.764 33.452 31.823 -0.225 0.000 0.990 286 V HN -0.101 nan 8.190 nan 0.000 0.430 287 K N 5.412 125.582 120.400 -0.383 0.000 2.376 287 K HA 0.611 4.933 4.320 0.004 0.000 0.257 287 K C -1.222 175.256 176.600 -0.203 0.000 0.939 287 K CA -0.419 55.728 56.287 -0.235 0.000 0.809 287 K CB 1.061 33.466 32.500 -0.159 0.000 1.121 287 K HN 0.442 nan 8.250 nan 0.000 0.425 288 I N 6.293 126.775 120.570 -0.146 0.000 2.339 288 I HA 0.362 4.535 4.170 0.004 0.000 0.290 288 I C -0.467 175.592 176.117 -0.098 0.000 0.994 288 I CA -0.724 60.493 61.300 -0.138 0.000 1.191 288 I CB 0.868 38.820 38.000 -0.080 0.000 1.343 288 I HN 0.566 nan 8.210 nan 0.000 0.458 289 L N 5.491 126.642 121.223 -0.120 0.000 2.329 289 L HA 0.374 4.717 4.340 0.004 0.000 0.279 289 L C 1.179 177.988 176.870 -0.102 0.000 1.014 289 L CA -0.700 54.070 54.840 -0.117 0.000 0.814 289 L CB 2.019 43.971 42.059 -0.180 0.000 1.257 289 L HN 0.544 nan 8.230 nan 0.000 0.424 290 D N 0.020 120.382 120.400 -0.064 0.000 2.234 290 D HA -0.060 4.583 4.640 0.004 0.000 0.205 290 D C 0.618 176.882 176.300 -0.060 0.000 0.962 290 D CA 0.771 54.749 54.000 -0.038 0.000 0.855 290 D CB 0.134 40.928 40.800 -0.010 0.000 0.951 290 D HN 0.567 nan 8.370 nan 0.000 0.500 291 T N -4.413 110.090 114.554 -0.086 0.000 2.896 291 T HA 0.442 4.795 4.350 0.004 0.000 0.297 291 T C 0.341 174.964 174.700 -0.129 0.000 1.108 291 T CA -0.874 61.197 62.100 -0.049 0.000 1.004 291 T CB 0.671 69.561 68.868 0.036 0.000 1.159 291 T HN -0.161 nan 8.240 nan 0.000 0.499 292 F N 0.503 120.455 119.950 0.003 0.000 2.365 292 F HA 0.106 4.634 4.527 0.003 0.000 0.300 292 F C 2.285 178.078 175.800 -0.012 0.000 1.090 292 F CA 0.714 58.709 58.000 -0.009 0.000 1.408 292 F CB -0.409 38.592 39.000 0.001 0.000 1.060 292 F HN 0.600 nan 8.300 nan 0.000 0.534 293 E N 0.338 120.627 120.200 0.149 0.000 2.265 293 E HA -0.145 4.208 4.350 0.004 0.000 0.196 293 E C 1.793 178.424 176.600 0.051 0.000 0.996 293 E CA 0.787 57.241 56.400 0.090 0.000 0.832 293 E CB -0.241 29.501 29.700 0.071 0.000 0.756 293 E HN 0.270 nan 8.360 nan 0.000 0.491 294 K N 0.033 120.443 120.400 0.016 0.000 2.439 294 K HA 0.005 4.328 4.320 0.004 0.000 0.197 294 K C 1.749 178.344 176.600 -0.008 0.000 1.041 294 K CA 0.359 56.644 56.287 -0.003 0.000 0.970 294 K CB 0.013 32.493 32.500 -0.033 0.000 0.773 294 K HN 0.206 nan 8.250 nan 0.000 0.479 295 L N 1.019 122.227 121.223 -0.027 0.000 2.131 295 L HA -0.187 4.156 4.340 0.004 0.000 0.210 295 L C 2.475 179.424 176.870 0.131 0.000 1.092 295 L CA 1.147 55.952 54.840 -0.058 0.000 0.759 295 L CB -0.328 41.670 42.059 -0.102 0.000 0.903 295 L HN 0.137 nan 8.230 nan 0.000 0.435 296 K N -0.034 120.435 120.400 0.116 0.000 2.113 296 K HA -0.210 4.113 4.320 0.004 0.000 0.208 296 K C 0.775 177.458 176.600 0.138 0.000 1.047 296 K CA 1.730 58.091 56.287 0.123 0.000 0.928 296 K CB 0.113 32.657 32.500 0.074 0.000 0.716 296 K HN 0.310 nan 8.250 nan 0.000 0.446 297 D N -0.171 120.305 120.400 0.126 0.000 2.440 297 D HA -0.014 4.629 4.640 0.004 0.000 0.216 297 D C 1.020 177.420 176.300 0.166 0.000 1.150 297 D CA -0.020 54.058 54.000 0.130 0.000 0.832 297 D CB 0.599 41.449 40.800 0.083 0.000 0.992 297 D HN 0.109 nan 8.370 nan 0.000 0.502 298 L N 0.116 121.465 121.223 0.209 0.000 2.291 298 L HA 0.055 4.397 4.340 0.004 0.000 0.214 298 L C 1.735 178.777 176.870 0.286 0.000 1.120 298 L CA 0.901 55.866 54.840 0.208 0.000 0.799 298 L CB -0.528 41.624 42.059 0.154 0.000 0.925 298 L HN -0.089 nan 8.230 nan 0.000 0.446 299 F N 0.610 120.698 119.950 0.231 0.000 2.120 299 F HA -0.338 4.191 4.527 0.004 0.000 0.300 299 F C 2.550 178.479 175.800 0.215 0.000 1.095 299 F CA 2.325 60.452 58.000 0.212 0.000 1.249 299 F CB -0.643 38.425 39.000 0.113 0.000 0.995 299 F HN 0.338 nan 8.300 nan 0.000 0.480 300 T N -2.407 112.300 114.554 0.254 0.000 2.803 300 T HA -0.224 4.128 4.350 0.004 0.000 0.269 300 T C 1.548 176.245 174.700 -0.006 0.000 1.052 300 T CA 1.674 63.868 62.100 0.158 0.000 1.136 300 T CB -0.663 68.297 68.868 0.153 0.000 0.864 300 T HN 0.509 nan 8.240 nan 0.000 0.467 301 E N 0.856 121.043 120.200 -0.023 0.000 2.482 301 E HA 0.163 4.516 4.350 0.004 0.000 0.196 301 E C 1.622 178.089 176.600 -0.222 0.000 1.047 301 E CA 0.167 56.519 56.400 -0.079 0.000 0.869 301 E CB -0.190 29.512 29.700 0.003 0.000 0.836 301 E HN 0.560 nan 8.360 nan 0.000 0.520 302 L N 0.741 121.752 121.223 -0.353 0.000 2.591 302 L HA 0.045 4.387 4.340 0.004 0.000 0.228 302 L C 1.306 177.645 176.870 -0.885 0.000 1.133 302 L CA -0.010 54.476 54.840 -0.589 0.000 0.880 302 L CB -0.164 41.600 42.059 -0.491 0.000 1.033 302 L HN 0.098 nan 8.230 nan 0.000 0.450 303 Q N 1.767 120.992 119.800 -0.958 0.000 2.330 303 Q HA -0.021 4.321 4.340 0.004 0.000 0.279 303 Q C 0.213 175.866 176.000 -0.579 0.000 1.024 303 Q CA 0.408 55.553 55.803 -1.097 0.000 0.900 303 Q CB 0.393 28.799 28.738 -0.553 0.000 1.221 303 Q HN 0.141 nan 8.270 nan 0.000 0.396 304 K N 1.818 121.936 120.400 -0.471 0.000 3.500 304 K HA -0.269 4.054 4.320 0.004 0.000 0.313 304 K C 0.132 176.594 176.600 -0.229 0.000 1.338 304 K CA 1.603 57.736 56.287 -0.257 0.000 0.963 304 K CB -0.784 31.602 32.500 -0.190 0.000 1.267 304 K HN 0.564 nan 8.250 nan 0.000 0.448 305 K N -0.063 120.148 120.400 -0.315 0.000 2.410 305 K HA 0.261 4.583 4.320 0.004 0.000 0.204 305 K C 1.846 178.412 176.600 -0.057 0.000 1.268 305 K CA 0.813 56.994 56.287 -0.176 0.000 0.896 305 K CB 0.399 32.670 32.500 -0.381 0.000 1.401 305 K HN 0.324 nan 8.250 nan 0.000 0.479 306 I N -1.673 118.795 120.570 -0.171 0.000 4.288 306 I HA 0.340 4.512 4.170 0.004 0.000 0.331 306 I C -0.297 175.958 176.117 0.231 0.000 1.322 306 I CA -0.486 60.845 61.300 0.052 0.000 1.149 306 I CB 0.630 38.690 38.000 0.099 0.000 1.112 306 I HN 0.051 nan 8.210 nan 0.000 0.403 307 Y N 0.000 120.318 120.300 0.030 0.000 2.660 307 Y HA 0.000 4.552 4.550 0.004 0.000 0.201 307 Y CA 0.000 58.155 58.100 0.091 0.000 1.940 307 Y CB 0.000 38.487 38.460 0.044 0.000 1.050 307 Y HN 0.000 nan 8.280 nan 0.000 0.758