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 1cqp_1_B 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 0.000 174.823 174.900 -0.129 0.000 0.946 128 G CA 0.000 45.052 45.100 -0.080 0.000 0.502 129 N N -0.899 117.711 118.700 -0.150 0.000 2.430 129 N HA 0.689 5.429 4.740 0.000 0.000 0.298 129 N C -0.789 174.551 175.510 -0.283 0.000 1.130 129 N CA -0.355 52.566 53.050 -0.216 0.000 0.894 129 N CB 2.158 40.548 38.487 -0.162 0.000 1.209 129 N HN 0.346 nan 8.380 nan 0.000 0.503 130 V N 1.088 120.736 119.914 -0.444 0.000 2.540 130 V HA 0.292 4.412 4.120 0.000 0.000 0.302 130 V C -0.791 175.099 176.094 -0.340 0.000 1.035 130 V CA -0.776 61.270 62.300 -0.425 0.000 0.873 130 V CB 1.916 33.339 31.823 -0.666 0.000 0.992 130 V HN 0.487 nan 8.190 nan 0.000 0.428 131 D N 4.384 124.678 120.400 -0.176 0.000 2.392 131 D HA 0.472 5.112 4.640 0.000 0.000 0.228 131 D C -0.629 175.758 176.300 0.145 0.000 1.074 131 D CA 0.024 53.948 54.000 -0.127 0.000 0.838 131 D CB 2.071 42.730 40.800 -0.234 0.000 1.067 131 D HN 0.381 nan 8.370 nan 0.000 0.511 132 L N 2.620 123.881 121.223 0.062 0.000 2.329 132 L HA 0.554 4.895 4.340 0.000 0.000 0.279 132 L C -1.167 175.709 176.870 0.009 0.000 1.014 132 L CA -0.654 54.208 54.840 0.037 0.000 0.814 132 L CB 1.566 43.556 42.059 -0.115 0.000 1.257 132 L HN 0.018 nan 8.230 nan 0.000 0.424 133 V N 4.356 124.253 119.914 -0.028 0.000 2.604 133 V HA 0.433 4.553 4.120 0.000 0.000 0.305 133 V C -0.748 175.299 176.094 -0.079 0.000 1.043 133 V CA -0.467 61.764 62.300 -0.116 0.000 0.888 133 V CB 1.808 33.524 31.823 -0.177 0.000 0.995 133 V HN 0.488 nan 8.190 nan 0.000 0.429 134 F N 4.487 124.487 119.950 0.084 0.000 2.388 134 F HA 0.564 5.091 4.527 0.000 0.000 0.358 134 F C -0.187 175.755 175.800 0.237 0.000 1.122 134 F CA -0.512 57.586 58.000 0.162 0.000 1.056 134 F CB 1.648 40.710 39.000 0.105 0.000 1.155 134 F HN 0.282 nan 8.300 nan 0.000 0.461 135 L N 7.388 128.862 121.223 0.420 0.000 2.277 135 L HA 0.505 4.845 4.340 0.000 0.000 0.284 135 L C -0.952 176.242 176.870 0.539 0.000 1.028 135 L CA -0.799 54.252 54.840 0.353 0.000 0.835 135 L CB -0.184 41.932 42.059 0.094 0.000 1.215 135 L HN 0.406 nan 8.230 nan 0.000 0.425 136 F N 1.416 121.604 119.950 0.396 0.000 2.508 136 F HA 0.540 5.067 4.527 0.000 0.000 0.325 136 F C 0.106 176.093 175.800 0.311 0.000 1.090 136 F CA -1.052 57.157 58.000 0.347 0.000 0.945 136 F CB 0.853 39.948 39.000 0.157 0.000 1.156 136 F HN 0.406 nan 8.300 nan 0.000 0.463 137 D N 1.909 122.462 120.400 0.255 0.000 2.417 137 D HA 0.204 4.844 4.640 0.000 0.000 0.250 137 D C 0.439 176.692 176.300 -0.079 0.000 1.166 137 D CA 0.370 54.220 54.000 -0.250 0.000 0.881 137 D CB 1.651 42.481 40.800 0.051 0.000 1.164 137 D HN 0.965 nan 8.370 nan 0.000 0.467 138 G N 2.063 110.693 108.800 -0.283 0.000 4.100 138 G HA2 0.072 4.032 3.960 0.000 0.000 0.294 138 G HA3 0.072 4.032 3.960 0.000 0.000 0.294 138 G C 0.528 175.425 174.900 -0.005 0.000 1.040 138 G CA -0.075 45.006 45.100 -0.031 0.000 0.829 138 G HN 0.498 nan 8.290 nan 0.000 0.505 139 S N -0.057 115.601 115.700 -0.070 0.000 2.587 139 S HA 0.136 4.606 4.470 0.000 0.000 0.260 139 S C 1.913 176.502 174.600 -0.019 0.000 1.353 139 S CA 0.183 58.341 58.200 -0.070 0.000 0.995 139 S CB 0.715 63.876 63.200 -0.065 0.000 0.912 139 S HN 0.457 nan 8.310 nan 0.000 0.568 140 M N 0.922 120.456 119.600 -0.110 0.000 2.549 140 M HA -0.062 4.418 4.480 0.000 0.000 0.260 140 M C 1.713 177.985 176.300 -0.047 0.000 1.076 140 M CA 1.809 57.017 55.300 -0.154 0.000 1.090 140 M CB -0.953 31.562 32.600 -0.142 0.000 1.418 140 M HN 0.799 nan 8.290 nan 0.000 0.486 141 S N 1.635 117.348 115.700 0.021 0.000 2.402 141 S HA 0.034 4.504 4.470 0.000 0.000 0.229 141 S C 0.897 175.585 174.600 0.146 0.000 1.021 141 S CA 0.220 58.472 58.200 0.086 0.000 0.974 141 S CB -0.982 62.276 63.200 0.097 0.000 0.800 141 S HN 0.606 nan 8.310 nan 0.000 0.484 142 L N 2.837 124.165 121.223 0.175 0.000 2.410 142 L HA 0.244 4.584 4.340 0.000 0.000 0.273 142 L C 0.624 177.578 176.870 0.139 0.000 1.144 142 L CA -0.445 54.485 54.840 0.150 0.000 0.863 142 L CB 0.347 42.472 42.059 0.110 0.000 1.140 142 L HN 0.224 nan 8.230 nan 0.000 0.463 143 Q N 4.048 123.872 119.800 0.039 0.000 2.382 143 Q HA 0.159 4.499 4.340 0.000 0.000 0.229 143 Q C -1.544 174.468 176.000 0.021 0.000 1.006 143 Q CA -1.722 54.099 55.803 0.030 0.000 0.916 143 Q CB 0.441 29.182 28.738 0.006 0.000 1.235 143 Q HN 0.307 nan 8.270 nan 0.000 0.512 144 P HA -0.201 nan 4.420 nan 0.000 0.215 144 P C 0.785 178.097 177.300 0.021 0.000 1.157 144 P CA 1.678 64.813 63.100 0.059 0.000 0.868 144 P CB 0.082 31.810 31.700 0.046 0.000 0.788 145 D N 0.031 120.418 120.400 -0.022 0.000 2.178 145 D HA -0.203 4.437 4.640 0.000 0.000 0.201 145 D C 1.332 177.546 176.300 -0.144 0.000 0.980 145 D CA 1.174 55.141 54.000 -0.055 0.000 0.842 145 D CB -0.589 40.191 40.800 -0.034 0.000 0.948 145 D HN 0.332 nan 8.370 nan 0.000 0.472 146 E N -0.377 119.669 120.200 -0.257 0.000 2.158 146 E HA -0.070 4.280 4.350 0.000 0.000 0.191 146 E C 1.853 178.099 176.600 -0.591 0.000 0.982 146 E CA 0.256 56.244 56.400 -0.687 0.000 0.823 146 E CB -0.304 28.748 29.700 -1.080 0.000 0.766 146 E HN 0.235 nan 8.360 nan 0.000 0.468 147 F N 2.479 122.159 119.950 -0.450 0.000 2.113 147 F HA -0.150 4.377 4.527 0.000 0.000 0.297 147 F C 2.412 178.067 175.800 -0.242 0.000 1.103 147 F CA 1.287 59.071 58.000 -0.360 0.000 1.248 147 F CB -0.038 38.690 39.000 -0.453 0.000 0.999 147 F HN -0.142 nan 8.300 nan 0.000 0.475 148 Q N 1.089 120.795 119.800 -0.158 0.000 2.045 148 Q HA -0.244 4.096 4.340 0.000 0.000 0.206 148 Q C 2.231 178.085 176.000 -0.244 0.000 0.991 148 Q CA 2.013 57.693 55.803 -0.204 0.000 0.851 148 Q CB -0.592 28.084 28.738 -0.103 0.000 0.911 148 Q HN 0.436 nan 8.270 nan 0.000 0.418 149 K N -0.053 120.237 120.400 -0.185 0.000 2.218 149 K HA -0.138 4.182 4.320 0.000 0.000 0.205 149 K C 2.129 178.669 176.600 -0.101 0.000 1.046 149 K CA 1.112 57.333 56.287 -0.110 0.000 0.933 149 K CB -0.184 32.293 32.500 -0.038 0.000 0.728 149 K HN 0.268 nan 8.250 nan 0.000 0.454 150 I N 0.725 121.179 120.570 -0.194 0.000 2.277 150 I HA -0.234 3.936 4.170 0.000 0.000 0.243 150 I C 2.215 178.118 176.117 -0.358 0.000 1.094 150 I CA 0.874 62.066 61.300 -0.180 0.000 1.393 150 I CB -0.288 37.615 38.000 -0.162 0.000 1.078 150 I HN 0.116 nan 8.210 nan 0.000 0.417 151 L N 0.645 121.543 121.223 -0.542 0.000 1.989 151 L HA -0.270 4.071 4.340 0.000 0.000 0.211 151 L C 2.260 178.874 176.870 -0.426 0.000 1.071 151 L CA 1.570 56.059 54.840 -0.584 0.000 0.749 151 L CB -0.851 40.882 42.059 -0.543 0.000 0.890 151 L HN 0.286 nan 8.230 nan 0.000 0.431 152 D N -0.324 119.891 120.400 -0.307 0.000 2.149 152 D HA -0.231 4.409 4.640 0.000 0.000 0.198 152 D C 1.877 178.005 176.300 -0.288 0.000 0.990 152 D CA 1.202 55.047 54.000 -0.259 0.000 0.839 152 D CB -0.267 40.430 40.800 -0.172 0.000 0.948 152 D HN 0.249 nan 8.370 nan 0.000 0.460 153 F N 0.954 120.681 119.950 -0.371 0.000 2.186 153 F HA -0.110 4.417 4.527 0.000 0.000 0.299 153 F C 2.246 177.737 175.800 -0.515 0.000 1.090 153 F CA 1.119 58.886 58.000 -0.387 0.000 1.307 153 F CB -0.197 38.657 39.000 -0.243 0.000 1.019 153 F HN -0.155 nan 8.300 nan 0.000 0.489 154 M N 0.156 119.350 119.600 -0.677 0.000 2.099 154 M HA -0.191 4.289 4.480 0.000 0.000 0.262 154 M C 2.155 177.969 176.300 -0.810 0.000 1.067 154 M CA 1.722 56.385 55.300 -1.061 0.000 1.124 154 M CB -0.500 31.411 32.600 -1.149 0.000 1.353 154 M HN -0.015 nan 8.290 nan 0.000 0.410 155 K N 0.436 120.479 120.400 -0.595 0.000 2.009 155 K HA -0.176 4.144 4.320 0.000 0.000 0.210 155 K C 1.593 177.893 176.600 -0.499 0.000 1.049 155 K CA 1.629 57.644 56.287 -0.454 0.000 0.929 155 K CB -0.389 31.904 32.500 -0.344 0.000 0.714 155 K HN 0.272 nan 8.250 nan 0.000 0.440 156 D N 0.565 120.579 120.400 -0.644 0.000 2.116 156 D HA -0.146 4.494 4.640 0.000 0.000 0.193 156 D C 1.983 177.772 176.300 -0.851 0.000 0.998 156 D CA 1.073 54.561 54.000 -0.853 0.000 0.836 156 D CB -0.362 39.588 40.800 -1.417 0.000 0.951 156 D HN -0.034 nan 8.370 nan 0.000 0.449 157 V N 0.644 120.017 119.914 -0.902 0.000 2.427 157 V HA -0.211 3.909 4.120 0.000 0.000 0.248 157 V C 2.470 178.340 176.094 -0.374 0.000 1.051 157 V CA 1.273 63.274 62.300 -0.498 0.000 1.048 157 V CB -0.400 31.132 31.823 -0.486 0.000 0.666 157 V HN 0.200 nan 8.190 nan 0.000 0.456 158 M N -0.550 118.733 119.600 -0.529 0.000 2.123 158 M HA -0.138 4.342 4.480 0.000 0.000 0.263 158 M C 2.342 178.500 176.300 -0.238 0.000 1.069 158 M CA 1.772 56.705 55.300 -0.613 0.000 1.133 158 M CB -0.442 31.806 32.600 -0.587 0.000 1.356 158 M HN 0.221 nan 8.290 nan 0.000 0.415 159 K N 0.273 120.555 120.400 -0.197 0.000 2.032 159 K HA -0.204 4.116 4.320 0.000 0.000 0.209 159 K C 2.045 178.628 176.600 -0.028 0.000 1.048 159 K CA 1.327 57.561 56.287 -0.090 0.000 0.927 159 K CB -0.291 32.143 32.500 -0.110 0.000 0.712 159 K HN 0.018 nan 8.250 nan 0.000 0.441 160 K N 1.581 121.971 120.400 -0.017 0.000 2.063 160 K HA -0.094 4.226 4.320 0.000 0.000 0.208 160 K C 1.465 178.080 176.600 0.026 0.000 1.048 160 K CA 1.312 57.630 56.287 0.053 0.000 0.928 160 K CB -0.118 32.489 32.500 0.179 0.000 0.713 160 K HN 0.074 nan 8.250 nan 0.000 0.442 161 L N 1.495 122.724 121.223 0.011 0.000 2.653 161 L HA 0.151 4.491 4.340 0.000 0.000 0.232 161 L C 0.134 177.106 176.870 0.170 0.000 1.169 161 L CA -0.412 54.448 54.840 0.033 0.000 0.951 161 L CB -0.279 41.750 42.059 -0.050 0.000 1.181 161 L HN 0.131 nan 8.230 nan 0.000 0.460 162 S N -0.619 115.169 115.700 0.147 0.000 2.572 162 S HA 0.092 4.562 4.470 0.000 0.000 0.279 162 S C 0.971 175.668 174.600 0.161 0.000 1.341 162 S CA -0.444 57.873 58.200 0.197 0.000 1.043 162 S CB 0.716 63.985 63.200 0.115 0.000 0.887 162 S HN 0.512 nan 8.310 nan 0.000 0.516 163 N N -0.484 118.324 118.700 0.179 0.000 2.828 163 N HA -0.173 4.567 4.740 0.000 0.000 0.248 163 N C 0.410 176.008 175.510 0.146 0.000 1.044 163 N CA 1.605 54.734 53.050 0.133 0.000 0.851 163 N CB -2.488 36.048 38.487 0.082 0.000 1.136 163 N HN 1.028 nan 8.380 nan 0.000 0.572 164 T N -3.748 110.927 114.554 0.202 0.000 2.920 164 T HA 0.468 4.818 4.350 0.000 0.000 0.292 164 T C 1.230 176.078 174.700 0.245 0.000 1.093 164 T CA 0.016 62.247 62.100 0.219 0.000 0.944 164 T CB 0.736 69.759 68.868 0.258 0.000 1.605 164 T HN -0.039 nan 8.240 nan 0.000 0.590 165 S N -0.278 115.585 115.700 0.272 0.000 2.631 165 S HA 0.216 4.686 4.470 0.000 0.000 0.217 165 S C -0.562 174.056 174.600 0.030 0.000 0.958 165 S CA -0.276 57.994 58.200 0.116 0.000 0.920 165 S CB -0.689 62.513 63.200 0.004 0.000 0.776 165 S HN 0.534 nan 8.310 nan 0.000 0.517 166 Y N 2.186 122.463 120.300 -0.038 0.000 2.320 166 Y HA 0.528 5.078 4.550 0.000 0.000 0.324 166 Y C 0.752 176.472 175.900 -0.301 0.000 1.190 166 Y CA -1.000 56.949 58.100 -0.252 0.000 1.215 166 Y CB 0.557 38.772 38.460 -0.408 0.000 1.221 166 Y HN 0.060 nan 8.280 nan 0.000 0.486 167 Q N 1.903 121.492 119.800 -0.352 0.000 2.387 167 Q HA 0.619 4.959 4.340 0.000 0.000 0.273 167 Q C -1.709 173.939 176.000 -0.588 0.000 1.089 167 Q CA -0.839 54.821 55.803 -0.239 0.000 0.824 167 Q CB 2.383 31.141 28.738 0.034 0.000 1.367 167 Q HN 0.587 nan 8.270 nan 0.000 0.443 168 F N 0.057 119.815 119.950 -0.320 0.000 2.588 168 F HA 0.799 5.326 4.527 0.000 0.000 0.314 168 F C -0.290 175.434 175.800 -0.127 0.000 1.069 168 F CA -0.822 57.089 58.000 -0.149 0.000 0.931 168 F CB 2.102 40.999 39.000 -0.172 0.000 1.260 168 F HN 0.553 nan 8.300 nan 0.000 0.465 169 A N 1.160 123.850 122.820 -0.216 0.000 2.498 169 A HA 0.965 5.285 4.320 0.000 0.000 0.298 169 A C -1.746 175.483 177.584 -0.591 0.000 1.075 169 A CA -0.682 50.942 52.037 -0.688 0.000 0.714 169 A CB 1.591 19.869 19.000 -1.202 0.000 1.299 169 A HN 1.183 nan 8.150 nan 0.000 0.407 170 A N 0.769 123.039 122.820 -0.917 0.000 2.381 170 A HA 0.698 5.018 4.320 0.000 0.000 0.299 170 A C -1.188 176.348 177.584 -0.080 0.000 1.049 170 A CA -0.429 51.386 52.037 -0.370 0.000 0.715 170 A CB 1.296 20.021 19.000 -0.457 0.000 1.222 170 A HN 1.401 nan 8.150 nan 0.000 0.428 171 V N 2.222 122.236 119.914 0.167 0.000 2.604 171 V HA 0.524 4.644 4.120 0.000 0.000 0.305 171 V C -0.092 175.990 176.094 -0.020 0.000 1.043 171 V CA -0.552 61.834 62.300 0.142 0.000 0.888 171 V CB 1.711 33.652 31.823 0.197 0.000 0.995 171 V HN 0.979 nan 8.190 nan 0.000 0.429 172 Q N 3.641 123.297 119.800 -0.239 0.000 2.282 172 Q HA 0.691 5.031 4.340 0.000 0.000 0.260 172 Q C -1.596 174.331 176.000 -0.122 0.000 0.964 172 Q CA -0.617 54.787 55.803 -0.665 0.000 0.880 172 Q CB 1.881 30.241 28.738 -0.630 0.000 1.286 172 Q HN 0.747 nan 8.270 nan 0.000 0.445 173 F N 1.120 120.947 119.950 -0.205 0.000 2.565 173 F HA 0.788 5.315 4.527 0.000 0.000 0.313 173 F C -0.647 175.150 175.800 -0.006 0.000 1.091 173 F CA -0.545 57.468 58.000 0.022 0.000 0.915 173 F CB 1.946 41.049 39.000 0.172 0.000 1.208 173 F HN 0.504 nan 8.300 nan 0.000 0.453 174 S N 1.298 116.895 115.700 -0.172 0.000 4.055 174 S HA 0.233 4.703 4.470 0.000 0.000 0.180 174 S C 1.039 175.605 174.600 -0.058 0.000 1.191 174 S CA 0.583 58.646 58.200 -0.228 0.000 1.195 174 S CB 0.494 63.565 63.200 -0.215 0.000 1.932 174 S HN 0.772 nan 8.310 nan 0.000 0.781 175 T N 1.088 115.564 114.554 -0.130 0.000 2.978 175 T HA 0.352 4.703 4.350 0.000 0.000 0.262 175 T C 0.671 175.181 174.700 -0.316 0.000 1.063 175 T CA 0.625 62.655 62.100 -0.118 0.000 1.140 175 T CB 0.034 68.828 68.868 -0.123 0.000 0.886 175 T HN 0.235 nan 8.240 nan 0.000 0.470 176 S N -0.784 114.617 115.700 -0.498 0.000 2.709 176 S HA 0.693 5.163 4.470 0.000 0.000 0.302 176 S C -1.784 172.199 174.600 -1.028 0.000 1.127 176 S CA -0.876 56.734 58.200 -0.983 0.000 0.905 176 S CB 0.838 63.716 63.200 -0.538 0.000 1.151 176 S HN 0.311 nan 8.310 nan 0.000 0.510 177 Y N 1.038 121.199 120.300 -0.232 0.000 2.446 177 Y HA 0.662 5.212 4.550 0.000 0.000 0.338 177 Y C 0.125 175.789 175.900 -0.394 0.000 1.055 177 Y CA -0.859 57.022 58.100 -0.366 0.000 1.101 177 Y CB 1.206 39.226 38.460 -0.733 0.000 1.221 177 Y HN 0.386 nan 8.280 nan 0.000 0.460 178 K N 1.258 121.580 120.400 -0.129 0.000 2.601 178 K HA 0.324 4.644 4.320 0.000 0.000 0.249 178 K C -1.426 175.225 176.600 0.084 0.000 0.966 178 K CA -0.484 55.783 56.287 -0.034 0.000 0.827 178 K CB 1.473 33.961 32.500 -0.021 0.000 1.178 178 K HN 0.735 nan 8.250 nan 0.000 0.437 179 T N 4.215 118.881 114.554 0.186 0.000 2.750 179 T HA 0.038 4.388 4.350 0.000 0.000 0.286 179 T C 0.973 175.755 174.700 0.135 0.000 0.911 179 T CA -0.182 62.023 62.100 0.175 0.000 1.130 179 T CB 0.737 69.717 68.868 0.186 0.000 0.873 179 T HN 0.502 nan 8.240 nan 0.000 0.536 180 E N 2.412 122.685 120.200 0.123 0.000 2.152 180 E HA 0.050 4.400 4.350 0.000 0.000 0.192 180 E C 0.329 177.120 176.600 0.318 0.000 0.983 180 E CA 0.807 57.338 56.400 0.217 0.000 0.818 180 E CB 0.109 29.987 29.700 0.297 0.000 0.758 180 E HN 0.810 nan 8.360 nan 0.000 0.467 181 F N -0.294 119.744 119.950 0.146 0.000 2.669 181 F HA 0.312 4.839 4.527 0.000 0.000 0.315 181 F C -1.491 174.330 175.800 0.034 0.000 1.109 181 F CA -1.679 56.397 58.000 0.126 0.000 1.028 181 F CB 0.768 39.872 39.000 0.174 0.000 1.287 181 F HN -0.272 nan 8.300 nan 0.000 0.452 182 D N 2.322 122.835 120.400 0.189 0.000 2.487 182 D HA 0.399 5.039 4.640 0.000 0.000 0.262 182 D C 0.667 177.024 176.300 0.095 0.000 1.130 182 D CA -0.657 53.308 54.000 -0.058 0.000 1.038 182 D CB 0.627 41.413 40.800 -0.023 0.000 1.142 182 D HN 0.430 nan 8.370 nan 0.000 0.575 183 F N -0.245 119.808 119.950 0.171 0.000 2.095 183 F HA -0.206 4.321 4.527 0.000 0.000 0.298 183 F C 2.778 178.714 175.800 0.226 0.000 1.104 183 F CA 1.660 59.784 58.000 0.207 0.000 1.232 183 F CB -0.536 38.510 39.000 0.076 0.000 0.987 183 F HN 0.402 nan 8.300 nan 0.000 0.475 184 S N -0.455 115.427 115.700 0.305 0.000 2.399 184 S HA -0.192 4.278 4.470 0.000 0.000 0.231 184 S C 1.615 176.254 174.600 0.065 0.000 1.022 184 S CA 1.519 59.808 58.200 0.149 0.000 0.983 184 S CB -0.544 62.708 63.200 0.087 0.000 0.803 184 S HN 0.302 nan 8.310 nan 0.000 0.480 185 D N 0.342 120.833 120.400 0.152 0.000 2.144 185 D HA -0.032 4.608 4.640 0.000 0.000 0.200 185 D C 1.587 177.957 176.300 0.117 0.000 0.978 185 D CA 1.151 55.223 54.000 0.120 0.000 0.833 185 D CB -0.543 40.456 40.800 0.330 0.000 0.961 185 D HN 0.554 nan 8.370 nan 0.000 0.470 186 Y N 2.095 122.493 120.300 0.163 0.000 2.070 186 Y HA -0.251 4.299 4.550 0.000 0.000 0.279 186 Y C 2.341 178.299 175.900 0.096 0.000 1.134 186 Y CA 1.946 60.132 58.100 0.143 0.000 1.113 186 Y CB -0.744 37.925 38.460 0.349 0.000 0.981 186 Y HN -0.092 nan 8.280 nan 0.000 0.487 187 V N 0.365 120.305 119.914 0.042 0.000 2.469 187 V HA -0.244 3.876 4.120 0.000 0.000 0.251 187 V C 2.223 178.195 176.094 -0.203 0.000 1.064 187 V CA 2.525 64.761 62.300 -0.107 0.000 1.066 187 V CB -0.747 31.112 31.823 0.059 0.000 0.667 187 V HN 0.509 nan 8.190 nan 0.000 0.461 188 K N -1.096 119.142 120.400 -0.271 0.000 2.076 188 K HA -0.081 4.239 4.320 0.000 0.000 0.204 188 K C 1.790 178.119 176.600 -0.453 0.000 1.051 188 K CA 1.889 57.879 56.287 -0.496 0.000 0.949 188 K CB -0.217 31.783 32.500 -0.833 0.000 0.726 188 K HN 0.741 nan 8.250 nan 0.000 0.443 189 W N 0.481 121.710 121.300 -0.117 0.000 2.907 189 W HA 0.136 4.796 4.660 0.000 0.000 0.271 189 W C 0.790 177.188 176.519 -0.202 0.000 1.253 189 W CA -0.785 56.480 57.345 -0.134 0.000 1.501 189 W CB 0.749 30.142 29.460 -0.112 0.000 1.047 189 W HN -0.099 nan 8.180 nan 0.000 0.610 190 K N -0.095 120.216 120.400 -0.149 0.000 3.557 190 K HA -0.285 4.035 4.320 0.000 0.000 0.292 190 K C -0.436 176.070 176.600 -0.157 0.000 1.167 190 K CA 1.957 58.058 56.287 -0.310 0.000 1.048 190 K CB -1.791 30.586 32.500 -0.205 0.000 1.368 190 K HN 0.251 nan 8.250 nan 0.000 0.425 191 D N 1.494 121.847 120.400 -0.078 0.000 2.411 191 D HA 0.147 4.787 4.640 0.000 0.000 0.225 191 D C -1.039 175.182 176.300 -0.132 0.000 1.156 191 D CA -2.330 51.618 54.000 -0.086 0.000 0.874 191 D CB 1.066 41.820 40.800 -0.077 0.000 1.034 191 D HN -0.002 nan 8.370 nan 0.000 0.502 192 P HA -0.165 nan 4.420 nan 0.000 0.216 192 P C 0.711 177.902 177.300 -0.181 0.000 1.153 192 P CA 0.985 63.982 63.100 -0.172 0.000 0.858 192 P CB 0.518 32.125 31.700 -0.154 0.000 0.789 193 D N -0.053 120.251 120.400 -0.159 0.000 2.144 193 D HA -0.099 4.541 4.640 0.000 0.000 0.199 193 D C 2.083 178.283 176.300 -0.168 0.000 0.984 193 D CA 1.514 55.418 54.000 -0.159 0.000 0.834 193 D CB -0.269 40.449 40.800 -0.138 0.000 0.955 193 D HN 0.147 nan 8.370 nan 0.000 0.465 194 A N 1.031 123.751 122.820 -0.166 0.000 1.897 194 A HA -0.062 4.258 4.320 0.000 0.000 0.215 194 A C 2.392 179.878 177.584 -0.164 0.000 1.181 194 A CA 0.544 52.473 52.037 -0.179 0.000 0.620 194 A CB -0.735 18.153 19.000 -0.186 0.000 0.821 194 A HN 0.148 nan 8.150 nan 0.000 0.443 195 L N -0.937 120.172 121.223 -0.191 0.000 2.187 195 L HA -0.112 4.228 4.340 0.000 0.000 0.213 195 L C 1.449 178.316 176.870 -0.005 0.000 1.100 195 L CA 0.940 55.643 54.840 -0.229 0.000 0.765 195 L CB -0.276 41.336 42.059 -0.745 0.000 0.904 195 L HN 0.351 nan 8.230 nan 0.000 0.437 196 L N -1.270 119.930 121.223 -0.039 0.000 3.014 196 L HA 0.084 4.424 4.340 0.000 0.000 0.263 196 L C 1.936 178.763 176.870 -0.071 0.000 1.207 196 L CA -0.115 54.740 54.840 0.024 0.000 1.017 196 L CB 0.077 42.109 42.059 -0.044 0.000 1.360 196 L HN 0.081 nan 8.230 nan 0.000 0.560 197 K N 0.269 120.564 120.400 -0.175 0.000 2.097 197 K HA -0.119 4.202 4.320 0.000 0.000 0.206 197 K C 0.915 177.248 176.600 -0.445 0.000 1.049 197 K CA 1.125 57.185 56.287 -0.378 0.000 0.933 197 K CB 0.175 32.319 32.500 -0.593 0.000 0.717 197 K HN 0.435 nan 8.250 nan 0.000 0.442 198 H N 0.091 119.188 119.070 0.045 0.000 2.503 198 H HA 0.159 4.715 4.556 0.000 0.000 0.296 198 H C -0.553 174.842 175.328 0.112 0.000 1.097 198 H CA -0.372 55.715 56.048 0.065 0.000 1.055 198 H CB 0.060 29.850 29.762 0.048 0.000 1.580 198 H HN -0.099 nan 8.280 nan 0.000 0.546 199 V N 1.846 121.884 119.914 0.206 0.000 2.637 199 V HA 0.022 4.142 4.120 0.000 0.000 0.296 199 V C 0.513 176.775 176.094 0.280 0.000 1.046 199 V CA 0.032 62.496 62.300 0.274 0.000 1.066 199 V CB 1.352 33.372 31.823 0.328 0.000 0.968 199 V HN 0.209 nan 8.190 nan 0.000 0.483 200 K N 3.083 123.630 120.400 0.246 0.000 2.292 200 K HA 0.324 4.644 4.320 0.000 0.000 0.257 200 K C -0.363 176.309 176.600 0.120 0.000 0.940 200 K CA -0.510 55.876 56.287 0.165 0.000 0.811 200 K CB 0.834 33.388 32.500 0.091 0.000 1.120 200 K HN 0.785 nan 8.250 nan 0.000 0.428 201 H N 5.237 124.192 119.070 -0.191 0.000 3.026 201 H HA 0.028 4.584 4.556 0.000 0.000 0.289 201 H C 0.894 176.018 175.328 -0.341 0.000 1.022 201 H CA 0.003 55.693 56.048 -0.598 0.000 1.477 201 H CB 0.665 29.906 29.762 -0.868 0.000 1.510 201 H HN 0.644 nan 8.280 nan 0.000 0.535 202 M N 4.309 123.843 119.600 -0.110 0.000 2.117 202 M HA -0.155 4.325 4.480 0.000 0.000 0.262 202 M C 0.876 176.992 176.300 -0.307 0.000 1.065 202 M CA 1.179 56.373 55.300 -0.177 0.000 1.114 202 M CB 0.033 32.544 32.600 -0.148 0.000 1.361 202 M HN 0.736 nan 8.290 nan 0.000 0.408 203 L N 0.208 121.128 121.223 -0.506 0.000 3.548 203 L HA -0.249 4.092 4.340 0.000 0.000 0.443 203 L C -0.244 176.458 176.870 -0.280 0.000 1.286 203 L CA -0.203 54.307 54.840 -0.549 0.000 0.863 203 L CB -2.193 39.536 42.059 -0.550 0.000 1.734 203 L HN 0.307 nan 8.230 nan 0.000 0.873 204 L N -2.019 119.079 121.223 -0.208 0.000 2.961 204 L HA 0.584 4.925 4.340 0.000 0.000 0.229 204 L C 0.840 177.644 176.870 -0.110 0.000 2.040 204 L CA -1.097 53.656 54.840 -0.146 0.000 2.399 204 L CB 0.235 42.211 42.059 -0.138 0.000 2.432 204 L HN -0.008 nan 8.230 nan 0.000 0.587 205 L N -0.762 120.411 121.223 -0.082 0.000 2.891 205 L HA 0.386 4.726 4.340 0.000 0.000 0.216 205 L C -0.059 176.789 176.870 -0.036 0.000 1.209 205 L CA -0.287 54.529 54.840 -0.040 0.000 0.957 205 L CB 0.310 42.368 42.059 -0.002 0.000 1.876 205 L HN 0.451 nan 8.230 nan 0.000 0.532 206 T N -0.069 114.517 114.554 0.052 0.000 3.532 206 T HA 0.185 4.535 4.350 0.000 0.000 0.241 206 T C -0.040 174.863 174.700 0.338 0.000 1.238 206 T CA -0.423 61.763 62.100 0.143 0.000 1.405 206 T CB -0.525 68.437 68.868 0.157 0.000 0.971 206 T HN 0.291 nan 8.240 nan 0.000 0.640 207 N N 2.186 121.105 118.700 0.365 0.000 3.027 207 N HA 0.034 4.774 4.740 0.000 0.000 0.309 207 N C 1.404 177.169 175.510 0.426 0.000 1.222 207 N CA 0.097 53.388 53.050 0.402 0.000 1.187 207 N CB 0.331 39.054 38.487 0.393 0.000 1.458 207 N HN 0.396 nan 8.380 nan 0.000 0.535 208 T N -0.147 114.570 114.554 0.272 0.000 2.607 208 T HA -0.163 4.187 4.350 0.000 0.000 0.267 208 T C 1.603 176.110 174.700 -0.321 0.000 1.049 208 T CA 1.061 62.992 62.100 -0.282 0.000 1.162 208 T CB -0.463 68.083 68.868 -0.536 0.000 0.863 208 T HN 0.376 nan 8.240 nan 0.000 0.424 209 F N 1.510 121.427 119.950 -0.054 0.000 2.115 209 F HA -0.156 4.371 4.527 0.000 0.000 0.300 209 F C 2.660 178.422 175.800 -0.063 0.000 1.092 209 F CA 1.282 59.300 58.000 0.031 0.000 1.245 209 F CB -0.581 38.506 39.000 0.145 0.000 0.995 209 F HN 0.282 nan 8.300 nan 0.000 0.481 210 G N -1.175 107.694 108.800 0.116 0.000 2.394 210 G HA2 -0.126 3.834 3.960 0.000 0.000 0.215 210 G HA3 -0.126 3.834 3.960 0.000 0.000 0.215 210 G C 1.815 176.374 174.900 -0.569 0.000 1.165 210 G CA 0.633 45.683 45.100 -0.084 0.000 0.784 210 G HN 0.470 nan 8.290 nan 0.000 0.535 211 A N 1.233 123.562 122.820 -0.817 0.000 1.873 211 A HA -0.066 4.254 4.320 0.000 0.000 0.218 211 A C 2.370 179.707 177.584 -0.412 0.000 1.193 211 A CA 1.514 53.032 52.037 -0.865 0.000 0.629 211 A CB -0.501 18.076 19.000 -0.705 0.000 0.826 211 A HN 0.370 nan 8.150 nan 0.000 0.447 212 I N -0.340 120.019 120.570 -0.352 0.000 2.423 212 I HA -0.286 3.884 4.170 0.000 0.000 0.254 212 I C 2.045 178.121 176.117 -0.068 0.000 1.151 212 I CA 1.699 62.887 61.300 -0.186 0.000 1.421 212 I CB -0.575 37.319 38.000 -0.176 0.000 1.079 212 I HN 0.437 nan 8.210 nan 0.000 0.431 213 N N -0.363 118.299 118.700 -0.063 0.000 2.300 213 N HA -0.177 4.563 4.740 0.000 0.000 0.179 213 N C 1.827 177.348 175.510 0.017 0.000 1.016 213 N CA 0.504 53.556 53.050 0.002 0.000 0.876 213 N CB -0.116 38.391 38.487 0.033 0.000 0.979 213 N HN 0.289 nan 8.380 nan 0.000 0.432 214 Y N 1.497 121.701 120.300 -0.161 0.000 2.114 214 Y HA -0.184 4.366 4.550 0.000 0.000 0.284 214 Y C 2.011 177.901 175.900 -0.016 0.000 1.143 214 Y CA 1.158 59.201 58.100 -0.095 0.000 1.135 214 Y CB -0.568 37.773 38.460 -0.197 0.000 0.980 214 Y HN -0.195 nan 8.280 nan 0.000 0.499 215 V N 0.855 120.765 119.914 -0.007 0.000 2.219 215 V HA -0.404 3.717 4.120 0.000 0.000 0.248 215 V C 2.736 178.888 176.094 0.097 0.000 1.053 215 V CA 2.325 64.625 62.300 -0.001 0.000 1.009 215 V CB -1.789 30.098 31.823 0.107 0.000 0.636 215 V HN 0.578 nan 8.190 nan 0.000 0.445 216 A N 0.142 123.039 122.820 0.129 0.000 1.986 216 A HA -0.262 4.058 4.320 0.000 0.000 0.220 216 A C 2.326 179.959 177.584 0.081 0.000 1.171 216 A CA 3.005 55.120 52.037 0.129 0.000 0.640 216 A CB -0.718 18.302 19.000 0.034 0.000 0.811 216 A HN 0.727 nan 8.150 nan 0.000 0.451 217 T N -5.265 109.294 114.554 0.007 0.000 2.978 217 T HA 0.172 4.522 4.350 0.000 0.000 0.248 217 T C 1.361 176.022 174.700 -0.065 0.000 1.018 217 T CA 0.586 62.681 62.100 -0.009 0.000 1.026 217 T CB 0.177 69.043 68.868 -0.003 0.000 1.032 217 T HN 0.301 nan 8.240 nan 0.000 0.485 218 E N 1.080 121.150 120.200 -0.217 0.000 2.251 218 E HA 0.224 4.574 4.350 0.000 0.000 0.194 218 E C 2.200 178.625 176.600 -0.291 0.000 0.964 218 E CA 0.469 56.669 56.400 -0.334 0.000 0.868 218 E CB 0.183 29.436 29.700 -0.744 0.000 0.828 218 E HN 0.396 nan 8.360 nan 0.000 0.481 219 V N 0.249 119.991 119.914 -0.286 0.000 2.436 219 V HA -0.001 4.120 4.120 0.000 0.000 0.240 219 V C 1.257 177.322 176.094 -0.049 0.000 1.040 219 V CA 0.695 62.865 62.300 -0.217 0.000 1.052 219 V CB -0.392 31.242 31.823 -0.314 0.000 0.707 219 V HN 0.070 nan 8.190 nan 0.000 0.469 220 F N 2.070 122.059 119.950 0.065 0.000 2.730 220 F HA 0.160 4.687 4.527 0.000 0.000 0.333 220 F C 1.146 176.986 175.800 0.067 0.000 1.215 220 F CA 0.306 58.387 58.000 0.135 0.000 1.388 220 F CB -0.503 38.536 39.000 0.064 0.000 1.418 220 F HN -0.012 nan 8.300 nan 0.000 0.576 221 R N 0.522 121.132 120.500 0.185 0.000 2.368 221 R HA 0.109 4.449 4.340 0.000 0.000 0.302 221 R C 1.331 177.694 176.300 0.106 0.000 1.002 221 R CA -0.401 55.767 56.100 0.114 0.000 0.929 221 R CB 1.276 31.616 30.300 0.067 0.000 1.073 221 R HN 0.351 nan 8.270 nan 0.000 0.464 222 E N 2.626 122.865 120.200 0.064 0.000 2.051 222 E HA -0.222 4.128 4.350 0.000 0.000 0.192 222 E C 1.285 177.913 176.600 0.047 0.000 0.991 222 E CA 1.570 57.993 56.400 0.038 0.000 0.799 222 E CB 0.299 30.009 29.700 0.017 0.000 0.748 222 E HN 0.609 nan 8.360 nan 0.000 0.449 223 E N 0.583 120.812 120.200 0.048 0.000 2.267 223 E HA -0.205 4.145 4.350 0.000 0.000 0.197 223 E C 1.738 178.378 176.600 0.067 0.000 0.998 223 E CA 0.804 57.232 56.400 0.047 0.000 0.830 223 E CB -0.268 29.455 29.700 0.039 0.000 0.751 223 E HN 0.401 nan 8.360 nan 0.000 0.491 224 L N 0.376 121.656 121.223 0.094 0.000 2.653 224 L HA 0.195 4.535 4.340 0.000 0.000 0.232 224 L C 1.167 178.170 176.870 0.222 0.000 1.169 224 L CA 0.573 55.491 54.840 0.129 0.000 0.951 224 L CB -0.178 41.946 42.059 0.110 0.000 1.181 224 L HN 0.436 nan 8.230 nan 0.000 0.460 225 G N 0.029 108.931 108.800 0.171 0.000 2.175 225 G HA2 -0.263 3.697 3.960 0.000 0.000 0.244 225 G HA3 -0.263 3.697 3.960 0.000 0.000 0.244 225 G C 0.511 175.429 174.900 0.030 0.000 0.982 225 G CA 0.039 45.242 45.100 0.173 0.000 0.641 225 G HN 0.501 nan 8.290 nan 0.000 0.527 226 A N 1.190 124.005 122.820 -0.008 0.000 2.477 226 A HA 0.591 4.911 4.320 0.000 0.000 0.246 226 A C 0.992 178.451 177.584 -0.207 0.000 1.078 226 A CA 0.490 52.315 52.037 -0.353 0.000 0.770 226 A CB 0.158 19.111 19.000 -0.078 0.000 1.011 226 A HN 1.001 nan 8.150 nan 0.000 0.494 227 R N 2.678 123.017 120.500 -0.268 0.000 2.312 227 R HA 0.371 4.711 4.340 0.000 0.000 0.311 227 R C -2.739 173.492 176.300 -0.115 0.000 1.004 227 R CA -1.716 54.294 56.100 -0.149 0.000 0.902 227 R CB 0.399 30.616 30.300 -0.139 0.000 1.073 227 R HN 0.337 nan 8.270 nan 0.000 0.457 228 P HA -0.225 nan 4.420 nan 0.000 0.213 228 P C 0.726 177.984 177.300 -0.071 0.000 1.170 228 P CA 1.549 64.612 63.100 -0.060 0.000 0.902 228 P CB -0.001 31.672 31.700 -0.045 0.000 0.789 229 D N -0.291 120.067 120.400 -0.070 0.000 2.311 229 D HA -0.087 4.553 4.640 0.000 0.000 0.212 229 D C 0.787 177.034 176.300 -0.088 0.000 0.972 229 D CA 0.508 54.466 54.000 -0.070 0.000 0.887 229 D CB -0.607 40.155 40.800 -0.062 0.000 0.915 229 D HN 0.127 nan 8.370 nan 0.000 0.497 230 A N 0.388 123.143 122.820 -0.109 0.000 2.346 230 A HA 0.367 4.687 4.320 0.000 0.000 0.252 230 A C 0.229 177.743 177.584 -0.118 0.000 1.089 230 A CA -0.183 51.776 52.037 -0.131 0.000 0.797 230 A CB 0.434 19.331 19.000 -0.173 0.000 1.047 230 A HN 0.102 nan 8.150 nan 0.000 0.494 231 T N 2.398 116.878 114.554 -0.123 0.000 2.733 231 T HA 0.295 4.645 4.350 0.000 0.000 0.294 231 T C -0.187 174.462 174.700 -0.084 0.000 0.956 231 T CA -0.258 61.781 62.100 -0.102 0.000 0.987 231 T CB 0.225 69.042 68.868 -0.085 0.000 0.920 231 T HN 0.535 nan 8.240 nan 0.000 0.470 232 K N 2.742 123.058 120.400 -0.141 0.000 2.379 232 K HA 0.483 4.803 4.320 0.000 0.000 0.284 232 K C -0.564 175.997 176.600 -0.066 0.000 1.044 232 K CA -0.455 55.714 56.287 -0.197 0.000 0.974 232 K CB 0.785 32.798 32.500 -0.812 0.000 0.962 232 K HN 0.257 nan 8.250 nan 0.000 0.474 233 V N 3.874 123.882 119.914 0.157 0.000 2.876 233 V HA 0.459 4.579 4.120 0.000 0.000 0.312 233 V C -1.244 175.020 176.094 0.283 0.000 1.085 233 V CA -1.064 61.350 62.300 0.190 0.000 0.945 233 V CB 2.005 33.940 31.823 0.186 0.000 1.017 233 V HN 0.551 nan 8.190 nan 0.000 0.428 234 L N 4.667 126.034 121.223 0.241 0.000 2.470 234 L HA 0.732 5.072 4.340 0.000 0.000 0.268 234 L C -1.489 175.505 176.870 0.207 0.000 0.964 234 L CA -0.050 54.917 54.840 0.212 0.000 0.839 234 L CB 1.666 43.848 42.059 0.206 0.000 1.276 234 L HN 0.526 nan 8.230 nan 0.000 0.403 235 I N 6.139 126.798 120.570 0.149 0.000 2.355 235 I HA 0.446 4.616 4.170 0.000 0.000 0.288 235 I C -0.386 175.889 176.117 0.263 0.000 0.999 235 I CA -0.078 61.358 61.300 0.227 0.000 1.163 235 I CB 1.461 39.581 38.000 0.200 0.000 1.316 235 I HN 0.430 nan 8.210 nan 0.000 0.454 236 I N 7.424 128.124 120.570 0.217 0.000 2.312 236 I HA 0.373 4.543 4.170 0.000 0.000 0.290 236 I C -0.531 175.715 176.117 0.215 0.000 1.008 236 I CA -0.516 60.889 61.300 0.175 0.000 1.226 236 I CB 0.794 38.800 38.000 0.009 0.000 1.371 236 I HN 0.319 nan 8.210 nan 0.000 0.468 237 I N 5.773 126.529 120.570 0.310 0.000 2.339 237 I HA 0.427 4.597 4.170 0.000 0.000 0.290 237 I C 0.238 176.535 176.117 0.300 0.000 0.994 237 I CA 0.193 61.648 61.300 0.258 0.000 1.191 237 I CB 1.771 39.935 38.000 0.274 0.000 1.343 237 I HN 0.503 nan 8.210 nan 0.000 0.458 238 T N 3.366 118.036 114.554 0.194 0.000 2.889 238 T HA 0.311 4.661 4.350 0.000 0.000 0.315 238 T C -0.678 174.149 174.700 0.211 0.000 1.291 238 T CA -0.564 61.684 62.100 0.247 0.000 1.028 238 T CB 1.174 70.218 68.868 0.293 0.000 1.235 238 T HN 0.727 nan 8.240 nan 0.000 0.491 239 D N 1.203 121.825 120.400 0.369 0.000 2.501 239 D HA 0.376 5.016 4.640 0.000 0.000 0.224 239 D C 0.517 177.239 176.300 0.702 0.000 1.202 239 D CA -0.197 54.111 54.000 0.514 0.000 0.829 239 D CB 0.300 41.400 40.800 0.499 0.000 1.023 239 D HN 0.758 nan 8.370 nan 0.000 0.499 240 G N -0.552 108.668 108.800 0.699 0.000 2.600 240 G HA2 0.401 4.361 3.960 0.000 0.000 0.293 240 G HA3 0.401 4.361 3.960 0.000 0.000 0.293 240 G C -1.407 173.687 174.900 0.324 0.000 1.408 240 G CA -0.844 44.416 45.100 0.266 0.000 0.782 240 G HN 0.022 nan 8.290 nan 0.000 0.482 241 E N -0.059 120.188 120.200 0.078 0.000 2.301 241 E HA 0.499 4.849 4.350 0.000 0.000 0.275 241 E C 0.452 177.181 176.600 0.215 0.000 1.030 241 E CA -0.364 56.142 56.400 0.177 0.000 0.852 241 E CB 1.744 31.485 29.700 0.068 0.000 1.060 241 E HN 0.686 nan 8.360 nan 0.000 0.401 242 A N 1.999 124.999 122.820 0.300 0.000 2.548 242 A HA 0.018 4.338 4.320 0.000 0.000 0.247 242 A C 0.862 178.602 177.584 0.259 0.000 1.067 242 A CA 0.077 52.293 52.037 0.299 0.000 0.757 242 A CB -0.241 19.012 19.000 0.421 0.000 0.996 242 A HN 0.688 nan 8.150 nan 0.000 0.504 243 T N -0.143 114.541 114.554 0.217 0.000 3.287 243 T HA 0.368 4.718 4.350 0.000 0.000 0.253 243 T C -0.037 174.770 174.700 0.179 0.000 0.975 243 T CA 0.142 62.339 62.100 0.161 0.000 0.912 243 T CB -0.796 68.136 68.868 0.106 0.000 1.071 243 T HN 0.830 nan 8.240 nan 0.000 0.578 244 D N -0.002 120.550 120.400 0.253 0.000 3.057 244 D HA 0.513 5.153 4.640 0.000 0.000 0.328 244 D C -1.067 175.383 176.300 0.250 0.000 1.317 244 D CA -0.559 53.579 54.000 0.229 0.000 0.973 244 D CB 1.052 41.995 40.800 0.238 0.000 1.424 244 D HN 0.326 nan 8.370 nan 0.000 0.569 245 S N -2.468 113.274 115.700 0.071 0.000 2.588 245 S HA 0.854 5.324 4.470 0.000 0.000 0.269 245 S C -0.003 174.248 174.600 -0.581 0.000 1.157 245 S CA -0.108 57.879 58.200 -0.354 0.000 0.824 245 S CB 1.839 64.907 63.200 -0.220 0.000 1.126 245 S HN 1.514 nan 8.310 nan 0.000 0.464 246 G N 0.754 108.904 108.800 -1.082 0.000 2.441 246 G HA2 0.399 4.359 3.960 0.000 0.000 0.222 246 G HA3 0.399 4.359 3.960 0.000 0.000 0.222 246 G C -2.114 172.466 174.900 -0.533 0.000 1.254 246 G CA -0.262 44.492 45.100 -0.578 0.000 0.959 246 G HN 1.654 nan 8.290 nan 0.000 0.474 247 N N -0.660 117.974 118.700 -0.110 0.000 2.519 247 N HA 0.466 5.206 4.740 0.000 0.000 0.291 247 N C 0.396 176.025 175.510 0.199 0.000 1.107 247 N CA -0.760 52.336 53.050 0.078 0.000 0.904 247 N CB 2.081 40.574 38.487 0.010 0.000 1.500 247 N HN 0.938 nan 8.380 nan 0.000 0.510 248 I N -1.786 118.962 120.570 0.298 0.000 3.688 248 I HA 0.224 4.394 4.170 0.000 0.000 0.307 248 I C -0.260 175.908 176.117 0.085 0.000 1.287 248 I CA -0.070 61.344 61.300 0.189 0.000 1.192 248 I CB -0.255 37.852 38.000 0.178 0.000 1.043 248 I HN 0.383 nan 8.210 nan 0.000 0.442 249 D N 2.637 123.077 120.400 0.066 0.000 2.182 249 D HA -0.149 4.491 4.640 0.000 0.000 0.201 249 D C 2.324 178.627 176.300 0.005 0.000 0.986 249 D CA 1.631 55.645 54.000 0.024 0.000 0.847 249 D CB 0.193 41.003 40.800 0.017 0.000 0.942 249 D HN 0.626 nan 8.370 nan 0.000 0.467 250 A N 0.307 123.135 122.820 0.014 0.000 2.014 250 A HA 0.141 4.461 4.320 0.000 0.000 0.218 250 A C 2.015 179.585 177.584 -0.024 0.000 1.163 250 A CA 1.448 53.483 52.037 -0.002 0.000 0.652 250 A CB -0.183 18.824 19.000 0.012 0.000 0.808 250 A HN 0.199 nan 8.150 nan 0.000 0.449 251 A N -0.847 121.963 122.820 -0.016 0.000 2.379 251 A HA 0.285 4.605 4.320 0.000 0.000 0.236 251 A C 1.553 179.095 177.584 -0.070 0.000 1.272 251 A CA 0.217 52.227 52.037 -0.045 0.000 0.886 251 A CB -0.210 18.779 19.000 -0.018 0.000 0.962 251 A HN 0.463 nan 8.150 nan 0.000 0.504 252 K N 0.866 121.229 120.400 -0.062 0.000 2.217 252 K HA -0.109 4.211 4.320 0.000 0.000 0.202 252 K C 1.026 177.562 176.600 -0.107 0.000 1.051 252 K CA 1.319 57.559 56.287 -0.078 0.000 0.952 252 K CB -0.031 32.434 32.500 -0.057 0.000 0.736 252 K HN 0.741 nan 8.250 nan 0.000 0.453 253 D N 0.657 120.988 120.400 -0.115 0.000 2.371 253 D HA -0.091 4.549 4.640 0.000 0.000 0.221 253 D C 0.592 176.784 176.300 -0.180 0.000 0.986 253 D CA 0.505 54.424 54.000 -0.134 0.000 0.899 253 D CB 0.067 40.788 40.800 -0.132 0.000 0.902 253 D HN 0.170 nan 8.370 nan 0.000 0.530 254 I N 1.251 121.703 120.570 -0.197 0.000 2.392 254 I HA 0.230 4.400 4.170 0.000 0.000 0.295 254 I C 0.382 176.405 176.117 -0.157 0.000 0.985 254 I CA -1.009 60.153 61.300 -0.231 0.000 1.221 254 I CB 2.041 39.879 38.000 -0.271 0.000 1.366 254 I HN -0.271 nan 8.210 nan 0.000 0.467 255 I N 6.313 126.816 120.570 -0.112 0.000 2.396 255 I HA 0.213 4.383 4.170 0.000 0.000 0.289 255 I C 0.177 176.275 176.117 -0.032 0.000 1.056 255 I CA -0.038 61.205 61.300 -0.095 0.000 1.365 255 I CB 0.202 38.230 38.000 0.047 0.000 1.407 255 I HN 0.463 nan 8.210 nan 0.000 0.509 256 R N 5.645 126.042 120.500 -0.172 0.000 2.393 256 R HA 0.497 4.837 4.340 0.000 0.000 0.315 256 R C -1.495 174.795 176.300 -0.016 0.000 0.952 256 R CA -0.619 55.458 56.100 -0.039 0.000 0.842 256 R CB 1.444 31.712 30.300 -0.052 0.000 1.163 256 R HN 0.391 nan 8.270 nan 0.000 0.450 257 Y N 2.804 123.229 120.300 0.209 0.000 2.360 257 Y HA 0.485 5.035 4.550 0.000 0.000 0.337 257 Y C 0.010 175.997 175.900 0.144 0.000 1.039 257 Y CA -0.838 57.409 58.100 0.245 0.000 1.109 257 Y CB 1.581 40.167 38.460 0.210 0.000 1.201 257 Y HN 0.461 nan 8.280 nan 0.000 0.458 258 I N 4.328 125.034 120.570 0.227 0.000 2.545 258 I HA 0.583 4.753 4.170 0.000 0.000 0.292 258 I C -1.496 174.666 176.117 0.074 0.000 1.040 258 I CA -0.778 60.600 61.300 0.130 0.000 1.068 258 I CB 1.211 39.265 38.000 0.091 0.000 1.251 258 I HN 0.554 nan 8.210 nan 0.000 0.424 259 I N 7.555 128.144 120.570 0.030 0.000 2.464 259 I HA 0.400 4.570 4.170 0.000 0.000 0.277 259 I C 0.443 176.456 176.117 -0.174 0.000 1.040 259 I CA -0.337 60.928 61.300 -0.059 0.000 1.153 259 I CB 1.364 39.337 38.000 -0.045 0.000 1.274 259 I HN 0.670 nan 8.210 nan 0.000 0.469 260 G N 7.061 115.660 108.800 -0.335 0.000 2.372 260 G HA2 0.744 4.704 3.960 0.000 0.000 0.283 260 G HA3 0.744 4.704 3.960 0.000 0.000 0.283 260 G C -0.519 174.085 174.900 -0.493 0.000 1.177 260 G CA -0.205 44.475 45.100 -0.699 0.000 0.842 260 G HN 0.484 nan 8.290 nan 0.000 0.503 261 I N 0.775 121.119 120.570 -0.377 0.000 2.769 261 I HA 0.765 4.935 4.170 0.000 0.000 0.298 261 I C 0.498 176.523 176.117 -0.154 0.000 1.128 261 I CA -0.495 60.597 61.300 -0.345 0.000 1.031 261 I CB 2.324 39.904 38.000 -0.699 0.000 1.235 261 I HN 1.040 nan 8.210 nan 0.000 0.423 262 G N 3.622 112.320 108.800 -0.169 0.000 2.603 262 G HA2 -0.161 3.799 3.960 0.000 0.000 0.686 262 G HA3 -0.161 3.799 3.960 0.000 0.000 0.686 262 G C 0.145 175.075 174.900 0.050 0.000 1.286 262 G CA -0.137 44.947 45.100 -0.026 0.000 0.871 262 G HN 0.918 nan 8.290 nan 0.000 0.568 263 K N -0.833 119.531 120.400 -0.060 0.000 2.360 263 K HA -0.108 4.212 4.320 0.000 0.000 0.201 263 K C 1.221 177.657 176.600 -0.273 0.000 1.046 263 K CA 1.824 58.002 56.287 -0.182 0.000 0.940 263 K CB -0.112 32.230 32.500 -0.264 0.000 0.748 263 K HN 0.609 nan 8.250 nan 0.000 0.465 264 H N -0.784 118.309 119.070 0.038 0.000 2.533 264 H HA 0.107 4.663 4.556 0.000 0.000 0.271 264 H C 0.009 175.094 175.328 -0.405 0.000 1.000 264 H CA 0.384 56.342 56.048 -0.150 0.000 1.149 264 H CB 0.028 29.676 29.762 -0.189 0.000 1.375 264 H HN 0.250 nan 8.280 nan 0.000 0.582 265 F N -0.268 119.730 119.950 0.080 0.000 2.817 265 F HA 0.143 4.670 4.527 0.000 0.000 0.319 265 F C 2.031 177.855 175.800 0.039 0.000 1.136 265 F CA -0.210 57.834 58.000 0.073 0.000 1.177 265 F CB 0.663 39.704 39.000 0.067 0.000 1.088 265 F HN 0.001 nan 8.300 nan 0.000 0.520 266 Q N 0.750 120.620 119.800 0.118 0.000 2.030 266 Q HA -0.111 4.229 4.340 0.000 0.000 0.204 266 Q C 0.723 176.764 176.000 0.069 0.000 0.986 266 Q CA 1.715 57.560 55.803 0.070 0.000 0.843 266 Q CB 0.006 28.756 28.738 0.019 0.000 0.904 266 Q HN 0.324 nan 8.270 nan 0.000 0.420 267 T N -1.265 113.321 114.554 0.054 0.000 2.794 267 T HA 0.232 4.582 4.350 0.000 0.000 0.296 267 T C 0.375 175.117 174.700 0.071 0.000 0.949 267 T CA -0.550 61.579 62.100 0.048 0.000 1.101 267 T CB 1.355 70.238 68.868 0.025 0.000 0.905 267 T HN 0.146 nan 8.240 nan 0.000 0.516 268 K N 1.199 121.640 120.400 0.067 0.000 2.144 268 K HA -0.247 4.073 4.320 0.000 0.000 0.209 268 K C 2.269 178.904 176.600 0.058 0.000 1.047 268 K CA 1.848 58.180 56.287 0.074 0.000 0.927 268 K CB -0.060 32.469 32.500 0.049 0.000 0.716 268 K HN 0.832 nan 8.250 nan 0.000 0.454 269 E N 0.647 120.868 120.200 0.035 0.000 2.085 269 E HA -0.221 4.129 4.350 0.000 0.000 0.194 269 E C 1.835 178.459 176.600 0.039 0.000 0.994 269 E CA 1.927 58.337 56.400 0.017 0.000 0.801 269 E CB -0.001 29.705 29.700 0.010 0.000 0.743 269 E HN 0.396 nan 8.360 nan 0.000 0.453 270 S N 0.663 116.397 115.700 0.057 0.000 2.348 270 S HA -0.220 4.250 4.470 0.000 0.000 0.221 270 S C 2.067 176.809 174.600 0.238 0.000 1.033 270 S CA 1.241 59.481 58.200 0.067 0.000 1.010 270 S CB -0.636 62.519 63.200 -0.074 0.000 0.891 270 S HN 0.330 nan 8.310 nan 0.000 0.442 271 Q N 0.933 120.916 119.800 0.304 0.000 2.217 271 Q HA -0.187 4.154 4.340 0.000 0.000 0.209 271 Q C 2.154 178.360 176.000 0.342 0.000 0.988 271 Q CA 1.532 57.574 55.803 0.398 0.000 0.878 271 Q CB -0.404 28.525 28.738 0.318 0.000 0.909 271 Q HN 0.616 nan 8.270 nan 0.000 0.424 272 E N 0.055 120.281 120.200 0.043 0.000 2.160 272 E HA -0.173 4.177 4.350 0.000 0.000 0.195 272 E C 2.204 178.784 176.600 -0.033 0.000 0.991 272 E CA 1.834 58.065 56.400 -0.283 0.000 0.810 272 E CB -0.573 29.010 29.700 -0.195 0.000 0.742 272 E HN 0.605 nan 8.360 nan 0.000 0.466 273 T N 0.212 114.843 114.554 0.129 0.000 2.708 273 T HA -0.097 4.253 4.350 0.000 0.000 0.266 273 T C 2.198 176.982 174.700 0.140 0.000 1.037 273 T CA 0.962 63.138 62.100 0.126 0.000 1.146 273 T CB -0.631 68.355 68.868 0.198 0.000 0.865 273 T HN 0.108 nan 8.240 nan 0.000 0.435 274 L N 0.355 121.803 121.223 0.374 0.000 2.187 274 L HA -0.106 4.234 4.340 0.000 0.000 0.213 274 L C 2.754 179.760 176.870 0.226 0.000 1.100 274 L CA 1.578 56.660 54.840 0.404 0.000 0.765 274 L CB -1.081 41.152 42.059 0.289 0.000 0.904 274 L HN 0.323 nan 8.230 nan 0.000 0.437 275 H N 0.878 119.963 119.070 0.026 0.000 2.457 275 H HA -0.182 4.374 4.556 0.000 0.000 0.297 275 H C 2.231 177.497 175.328 -0.104 0.000 1.092 275 H CA 1.583 57.622 56.048 -0.014 0.000 1.309 275 H CB -0.214 29.544 29.762 -0.007 0.000 1.382 275 H HN 0.459 nan 8.280 nan 0.000 0.535 276 K N 0.049 120.369 120.400 -0.133 0.000 2.217 276 K HA -0.072 4.248 4.320 0.000 0.000 0.202 276 K C 0.980 177.360 176.600 -0.366 0.000 1.051 276 K CA 1.250 57.356 56.287 -0.302 0.000 0.952 276 K CB -0.105 32.130 32.500 -0.442 0.000 0.736 276 K HN 0.146 nan 8.250 nan 0.000 0.453 277 F N 2.191 122.096 119.950 -0.074 0.000 2.317 277 F HA 0.262 4.789 4.527 0.000 0.000 0.293 277 F C 1.691 177.418 175.800 -0.120 0.000 1.085 277 F CA -0.112 57.800 58.000 -0.147 0.000 1.390 277 F CB -0.765 38.125 39.000 -0.183 0.000 1.077 277 F HN 0.025 nan 8.300 nan 0.000 0.517 278 A N 0.141 123.006 122.820 0.074 0.000 2.433 278 A HA 0.259 4.579 4.320 0.000 0.000 0.250 278 A C 0.906 178.371 177.584 -0.198 0.000 1.113 278 A CA 0.010 52.020 52.037 -0.045 0.000 0.794 278 A CB -0.315 18.665 19.000 -0.034 0.000 1.067 278 A HN 0.193 nan 8.150 nan 0.000 0.510 279 S N -0.805 114.620 115.700 -0.459 0.000 2.681 279 S HA 0.417 4.887 4.470 0.000 0.000 0.270 279 S C 0.019 174.270 174.600 -0.581 0.000 1.209 279 S CA -0.517 57.253 58.200 -0.716 0.000 0.988 279 S CB 0.446 62.777 63.200 -1.447 0.000 1.006 279 S HN 0.549 nan 8.310 nan 0.000 0.558 280 K N 1.990 122.125 120.400 -0.443 0.000 2.164 280 K HA 0.462 4.782 4.320 0.000 0.000 0.258 280 K C -2.436 174.131 176.600 -0.055 0.000 0.951 280 K CA -1.766 54.418 56.287 -0.172 0.000 0.844 280 K CB 0.932 33.373 32.500 -0.100 0.000 1.099 280 K HN 0.439 nan 8.250 nan 0.000 0.435 281 P HA 0.100 nan 4.420 nan 0.000 0.279 281 P C -0.580 176.811 177.300 0.151 0.000 1.239 281 P CA -0.377 62.783 63.100 0.100 0.000 0.789 281 P CB 1.186 32.948 31.700 0.103 0.000 0.933 282 A N 2.051 124.913 122.820 0.071 0.000 2.426 282 A HA 0.107 4.427 4.320 0.000 0.000 0.247 282 A C 1.458 179.022 177.584 -0.033 0.000 1.389 282 A CA 0.589 52.625 52.037 -0.002 0.000 1.129 282 A CB -1.159 17.789 19.000 -0.086 0.000 0.928 282 A HN 0.615 nan 8.150 nan 0.000 0.557 283 S N -1.162 114.570 115.700 0.053 0.000 2.599 283 S HA 0.024 4.494 4.470 0.000 0.000 0.236 283 S C 1.605 176.206 174.600 0.001 0.000 1.077 283 S CA 0.581 58.796 58.200 0.026 0.000 0.906 283 S CB -0.208 63.018 63.200 0.044 0.000 0.804 283 S HN 0.493 nan 8.310 nan 0.000 0.497 284 E N 1.516 121.712 120.200 -0.005 0.000 2.122 284 E HA 0.143 4.493 4.350 0.000 0.000 0.190 284 E C 1.076 177.469 176.600 -0.346 0.000 0.977 284 E CA 1.024 57.298 56.400 -0.211 0.000 0.820 284 E CB -0.557 28.916 29.700 -0.377 0.000 0.770 284 E HN 0.553 nan 8.360 nan 0.000 0.462 285 F N 0.063 119.945 119.950 -0.113 0.000 2.754 285 F HA 0.265 4.792 4.527 0.000 0.000 0.297 285 F C 0.365 176.125 175.800 -0.067 0.000 1.122 285 F CA -0.099 57.783 58.000 -0.196 0.000 1.400 285 F CB 0.471 39.227 39.000 -0.407 0.000 1.117 285 F HN -0.195 nan 8.300 nan 0.000 0.587 286 V N 1.032 120.974 119.914 0.047 0.000 2.427 286 V HA 0.348 4.468 4.120 0.000 0.000 0.286 286 V C -0.309 175.771 176.094 -0.023 0.000 1.034 286 V CA -0.982 61.299 62.300 -0.031 0.000 0.893 286 V CB 1.630 33.313 31.823 -0.232 0.000 0.982 286 V HN -0.022 nan 8.190 nan 0.000 0.452 287 K N 4.747 125.138 120.400 -0.016 0.000 2.345 287 K HA 0.677 4.997 4.320 0.000 0.000 0.255 287 K C -1.339 175.208 176.600 -0.088 0.000 0.934 287 K CA -0.484 55.784 56.287 -0.031 0.000 0.801 287 K CB 1.825 34.321 32.500 -0.006 0.000 1.137 287 K HN 0.426 nan 8.250 nan 0.000 0.424 288 I N 4.659 125.183 120.570 -0.077 0.000 2.436 288 I HA 0.360 4.530 4.170 0.000 0.000 0.289 288 I C -1.109 174.953 176.117 -0.092 0.000 1.010 288 I CA -0.881 60.356 61.300 -0.104 0.000 1.098 288 I CB 1.263 39.243 38.000 -0.034 0.000 1.266 288 I HN 0.395 nan 8.210 nan 0.000 0.434 289 L N 5.609 126.749 121.223 -0.138 0.000 2.346 289 L HA 0.436 4.776 4.340 0.000 0.000 0.274 289 L C 1.229 178.023 176.870 -0.128 0.000 1.007 289 L CA -0.259 54.501 54.840 -0.133 0.000 0.818 289 L CB 1.404 43.350 42.059 -0.189 0.000 1.284 289 L HN 0.546 nan 8.230 nan 0.000 0.424 290 D N -0.782 119.566 120.400 -0.087 0.000 2.333 290 D HA -0.001 4.639 4.640 0.000 0.000 0.208 290 D C 0.186 176.431 176.300 -0.092 0.000 0.984 290 D CA 0.506 54.468 54.000 -0.063 0.000 0.873 290 D CB 0.428 41.213 40.800 -0.026 0.000 0.935 290 D HN 0.568 nan 8.370 nan 0.000 0.521 291 T N -3.774 110.707 114.554 -0.120 0.000 2.900 291 T HA 0.392 4.742 4.350 0.000 0.000 0.303 291 T C 0.367 174.965 174.700 -0.171 0.000 1.142 291 T CA -0.813 61.227 62.100 -0.100 0.000 1.007 291 T CB 0.863 69.730 68.868 -0.001 0.000 1.156 291 T HN -0.208 nan 8.240 nan 0.000 0.490 292 F N 0.678 120.625 119.950 -0.005 0.000 2.269 292 F HA 0.032 4.560 4.527 0.000 0.000 0.301 292 F C 2.302 178.080 175.800 -0.037 0.000 1.082 292 F CA 1.067 59.051 58.000 -0.026 0.000 1.360 292 F CB -0.336 38.659 39.000 -0.008 0.000 1.041 292 F HN 0.620 nan 8.300 nan 0.000 0.512 293 E N 0.044 120.318 120.200 0.123 0.000 2.204 293 E HA -0.153 4.197 4.350 0.000 0.000 0.195 293 E C 1.886 178.505 176.600 0.031 0.000 0.990 293 E CA 0.700 57.144 56.400 0.073 0.000 0.821 293 E CB -0.164 29.573 29.700 0.061 0.000 0.750 293 E HN 0.042 nan 8.360 nan 0.000 0.477 294 K N 0.188 120.581 120.400 -0.012 0.000 2.362 294 K HA -0.025 4.295 4.320 0.000 0.000 0.200 294 K C 1.845 178.421 176.600 -0.040 0.000 1.046 294 K CA 0.498 56.767 56.287 -0.030 0.000 0.952 294 K CB -0.248 32.213 32.500 -0.064 0.000 0.753 294 K HN 0.255 nan 8.250 nan 0.000 0.466 295 L N 0.904 122.086 121.223 -0.069 0.000 2.131 295 L HA -0.205 4.135 4.340 0.000 0.000 0.210 295 L C 2.152 179.076 176.870 0.090 0.000 1.092 295 L CA 1.175 55.930 54.840 -0.142 0.000 0.759 295 L CB -0.277 41.650 42.059 -0.220 0.000 0.903 295 L HN 0.077 nan 8.230 nan 0.000 0.435 296 K N -0.068 120.408 120.400 0.126 0.000 2.026 296 K HA -0.168 4.152 4.320 0.000 0.000 0.208 296 K C 1.637 178.352 176.600 0.192 0.000 1.048 296 K CA 1.407 57.816 56.287 0.203 0.000 0.929 296 K CB -0.613 31.965 32.500 0.130 0.000 0.713 296 K HN 0.290 nan 8.250 nan 0.000 0.439 297 D N 0.906 121.366 120.400 0.101 0.000 2.218 297 D HA -0.131 4.509 4.640 0.000 0.000 0.204 297 D C 1.806 178.153 176.300 0.079 0.000 0.976 297 D CA 0.495 54.533 54.000 0.064 0.000 0.853 297 D CB -0.138 40.678 40.800 0.027 0.000 0.939 297 D HN 0.009 nan 8.370 nan 0.000 0.481 298 L N -0.329 120.962 121.223 0.113 0.000 2.179 298 L HA 0.016 4.356 4.340 0.000 0.000 0.208 298 L C 1.809 178.857 176.870 0.297 0.000 1.096 298 L CA 1.085 56.012 54.840 0.145 0.000 0.779 298 L CB -0.558 41.537 42.059 0.061 0.000 0.922 298 L HN -0.095 nan 8.230 nan 0.000 0.443 299 F N 0.336 120.433 119.950 0.245 0.000 2.102 299 F HA -0.180 4.347 4.527 0.000 0.000 0.298 299 F C 2.315 178.155 175.800 0.066 0.000 1.105 299 F CA 1.974 60.090 58.000 0.192 0.000 1.239 299 F CB -1.049 38.049 39.000 0.164 0.000 0.991 299 F HN 0.080 nan 8.300 nan 0.000 0.474 300 T N 0.306 114.799 114.554 -0.102 0.000 2.653 300 T HA -0.220 4.130 4.350 0.000 0.000 0.268 300 T C 1.822 176.422 174.700 -0.166 0.000 1.035 300 T CA 1.852 63.830 62.100 -0.203 0.000 1.154 300 T CB -0.263 68.561 68.868 -0.074 0.000 0.862 300 T HN 0.212 nan 8.240 nan 0.000 0.441 301 E N 0.544 120.704 120.200 -0.067 0.000 2.216 301 E HA 0.023 4.373 4.350 0.000 0.000 0.192 301 E C 2.146 178.717 176.600 -0.048 0.000 0.988 301 E CA 0.254 56.626 56.400 -0.047 0.000 0.834 301 E CB -0.377 29.319 29.700 -0.008 0.000 0.772 301 E HN 0.322 nan 8.360 nan 0.000 0.479 302 L N 1.561 122.767 121.223 -0.029 0.000 2.042 302 L HA -0.202 4.138 4.340 0.000 0.000 0.210 302 L C 1.938 178.750 176.870 -0.097 0.000 1.076 302 L CA 1.866 56.700 54.840 -0.010 0.000 0.749 302 L CB -0.721 41.395 42.059 0.096 0.000 0.893 302 L HN 0.042 nan 8.230 nan 0.000 0.432 303 Q N -0.518 119.143 119.800 -0.232 0.000 2.124 303 Q HA -0.161 4.179 4.340 0.000 0.000 0.202 303 Q C 1.713 177.584 176.000 -0.214 0.000 0.977 303 Q CA 1.303 56.939 55.803 -0.278 0.000 0.850 303 Q CB -0.131 28.341 28.738 -0.443 0.000 0.901 303 Q HN 0.450 nan 8.270 nan 0.000 0.429 304 K N 0.536 120.834 120.400 -0.169 0.000 2.515 304 K HA -0.047 4.273 4.320 0.000 0.000 0.196 304 K C 1.061 177.578 176.600 -0.139 0.000 1.038 304 K CA 0.697 56.894 56.287 -0.151 0.000 0.967 304 K CB 0.231 32.680 32.500 -0.086 0.000 0.780 304 K HN 0.110 nan 8.250 nan 0.000 0.483 305 K N 0.347 120.699 120.400 -0.080 0.000 2.358 305 K HA 0.247 4.567 4.320 0.000 0.000 0.200 305 K C 0.701 177.353 176.600 0.086 0.000 1.030 305 K CA -0.112 56.232 56.287 0.095 0.000 1.097 305 K CB 0.637 33.207 32.500 0.115 0.000 0.862 305 K HN 0.101 nan 8.250 nan 0.000 0.534 306 I N 1.924 122.408 120.570 -0.142 0.000 2.452 306 I HA 0.037 4.207 4.170 0.000 0.000 0.287 306 I C -0.441 175.529 176.117 -0.244 0.000 1.079 306 I CA -0.007 61.236 61.300 -0.095 0.000 1.387 306 I CB 0.037 37.969 38.000 -0.114 0.000 1.404 306 I HN -0.058 nan 8.210 nan 0.000 0.522 307 Y N 4.036 124.343 120.300 0.012 0.000 2.581 307 Y HA 0.478 5.028 4.550 -0.000 0.000 0.345 307 Y C -0.188 175.727 175.900 0.025 0.000 1.036 307 Y CA -1.037 57.071 58.100 0.014 0.000 1.042 307 Y CB 1.774 40.242 38.460 0.013 0.000 1.289 307 Y HN 0.088 nan 8.280 nan 0.000 0.471 308 V N 4.072 124.099 119.914 0.189 0.000 2.509 308 V HA 0.391 4.511 4.120 0.000 0.000 0.284 308 V C -0.012 176.150 176.094 0.115 0.000 1.047 308 V CA -0.287 62.084 62.300 0.119 0.000 0.952 308 V CB 0.826 32.697 31.823 0.079 0.000 0.988 308 V HN 0.549 nan 8.190 nan 0.000 0.469 309 I N 0.000 120.622 120.570 0.086 0.000 2.984 309 I HA 0.000 4.170 4.170 0.000 0.000 0.288 309 I CA 0.000 61.335 61.300 0.059 0.000 1.566 309 I CB 0.000 38.033 38.000 0.056 0.000 1.214 309 I HN 0.000 nan 8.210 nan 0.000 0.494