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 3fq1_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FDTFPGHSAL IKGTLTLK 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.593 177.584 0.016 0.000 1.274 1 A CA 0.000 52.046 52.037 0.016 0.000 0.836 1 A CB 0.000 19.016 19.000 0.026 0.000 0.831 2 E N -0.300 119.913 120.200 0.021 0.000 2.383 2 E HA 0.359 4.707 4.350 -0.004 0.000 0.264 2 E C -0.212 176.420 176.600 0.053 0.000 1.050 2 E CA -0.118 56.287 56.400 0.008 0.000 0.896 2 E CB 0.974 30.674 29.700 -0.000 0.000 0.982 2 E HN 0.601 nan 8.360 nan 0.000 0.424 3 c N 1.836 120.422 118.600 -0.023 0.000 2.778 3 c HA 0.311 4.878 4.570 -0.004 0.000 0.252 3 c C 0.114 173.875 174.090 -0.550 0.000 1.693 3 c CA -0.407 55.909 56.329 -0.021 0.000 1.724 3 c CB -1.225 41.263 42.510 -0.037 0.000 3.153 3 c HN 0.615 nan 8.230 nan 0.000 0.493 4 S N -0.672 114.693 115.700 -0.559 0.000 2.570 4 S HA 0.823 5.290 4.470 -0.004 0.000 0.270 4 S C -1.535 172.754 174.600 -0.519 0.000 1.149 4 S CA -0.577 57.108 58.200 -0.858 0.000 0.837 4 S CB 1.920 64.809 63.200 -0.518 0.000 1.124 4 S HN 0.326 nan 8.310 nan 0.000 0.465 5 V N 1.043 120.658 119.914 -0.499 0.000 2.888 5 V HA 0.619 4.737 4.120 -0.004 0.000 0.309 5 V C -2.048 173.878 176.094 -0.280 0.000 1.114 5 V CA -0.562 61.600 62.300 -0.229 0.000 0.940 5 V CB 2.179 33.987 31.823 -0.024 0.000 1.021 5 V HN 1.057 nan 8.190 nan 0.000 0.426 6 D N 5.669 125.947 120.400 -0.204 0.000 2.193 6 D HA 0.619 5.257 4.640 -0.004 0.000 0.244 6 D C -0.506 175.671 176.300 -0.205 0.000 1.064 6 D CA 0.228 54.102 54.000 -0.209 0.000 0.845 6 D CB 1.873 42.580 40.800 -0.155 0.000 1.148 6 D HN 0.499 nan 8.370 nan 0.000 0.464 7 I N 1.698 122.109 120.570 -0.265 0.000 2.545 7 I HA 0.266 4.434 4.170 -0.004 0.000 0.292 7 I C -0.232 175.672 176.117 -0.355 0.000 1.040 7 I CA -0.787 60.326 61.300 -0.312 0.000 1.068 7 I CB 1.869 39.620 38.000 -0.416 0.000 1.251 7 I HN 0.024 nan 8.210 nan 0.000 0.424 8 Q N 3.588 123.188 119.800 -0.333 0.000 2.377 8 Q HA 0.683 5.021 4.340 -0.004 0.000 0.271 8 Q C -0.383 175.356 176.000 -0.434 0.000 1.077 8 Q CA -0.890 54.725 55.803 -0.313 0.000 0.820 8 Q CB 3.056 31.705 28.738 -0.148 0.000 1.347 8 Q HN 0.829 nan 8.270 nan 0.000 0.444 9 G N 1.508 110.061 108.800 -0.412 0.000 2.530 9 G HA2 0.471 4.428 3.960 -0.004 0.000 0.316 9 G HA3 0.471 4.428 3.960 -0.004 0.000 0.316 9 G C -0.801 174.004 174.900 -0.157 0.000 1.298 9 G CA -0.447 44.467 45.100 -0.310 0.000 0.948 9 G HN 0.634 nan 8.290 nan 0.000 0.486 10 N N 0.237 118.921 118.700 -0.026 0.000 2.725 10 N HA 0.303 5.041 4.740 -0.004 0.000 0.312 10 N C 0.128 175.732 175.510 0.156 0.000 1.295 10 N CA -0.893 52.181 53.050 0.040 0.000 0.914 10 N CB 0.832 39.347 38.487 0.048 0.000 1.177 10 N HN 0.150 nan 8.380 nan 0.000 0.601 11 D N -1.224 119.258 120.400 0.137 0.000 2.348 11 D HA -0.027 4.611 4.640 -0.004 0.000 0.216 11 D C 0.428 176.765 176.300 0.063 0.000 0.970 11 D CA 0.911 54.985 54.000 0.122 0.000 0.889 11 D CB 0.003 40.869 40.800 0.110 0.000 0.912 11 D HN 0.466 nan 8.370 nan 0.000 0.524 12 Q N -0.422 119.408 119.800 0.050 0.000 2.280 12 Q HA 0.267 4.605 4.340 -0.004 0.000 0.201 12 Q C 0.769 176.758 176.000 -0.018 0.000 0.890 12 Q CA -0.191 55.622 55.803 0.016 0.000 0.947 12 Q CB 0.089 28.839 28.738 0.019 0.000 1.081 12 Q HN 0.126 nan 8.270 nan 0.000 0.502 13 M N 0.247 119.831 119.600 -0.027 0.000 2.732 13 M HA -0.312 4.165 4.480 -0.004 0.000 0.207 13 M C -1.585 174.629 176.300 -0.143 0.000 0.513 13 M CA 0.565 55.776 55.300 -0.149 0.000 0.652 13 M CB -0.756 31.663 32.600 -0.303 0.000 2.410 13 M HN 0.237 nan 8.290 nan 0.000 0.660 14 Q N 0.039 119.800 119.800 -0.066 0.000 2.397 14 Q HA 0.789 5.127 4.340 -0.004 0.000 0.275 14 Q C -0.938 175.159 176.000 0.161 0.000 1.090 14 Q CA -0.784 55.014 55.803 -0.008 0.000 0.809 14 Q CB 1.182 29.930 28.738 0.017 0.000 1.362 14 Q HN 0.205 nan 8.270 nan 0.000 0.431 15 F N 1.837 121.736 119.950 -0.084 0.000 2.377 15 F HA 0.265 4.791 4.527 -0.003 0.000 0.328 15 F C 1.118 176.935 175.800 0.028 0.000 1.094 15 F CA -1.662 56.326 58.000 -0.020 0.000 1.093 15 F CB 1.011 40.078 39.000 0.112 0.000 1.214 15 F HN 0.749 nan 8.300 nan 0.000 0.518 16 N N -0.522 118.271 118.700 0.156 0.000 2.362 16 N HA -0.012 4.725 4.740 -0.004 0.000 0.204 16 N C -0.154 175.433 175.510 0.128 0.000 1.166 16 N CA 0.177 53.286 53.050 0.099 0.000 0.831 16 N CB 0.102 38.604 38.487 0.024 0.000 1.008 16 N HN 0.468 nan 8.380 nan 0.000 0.472 17 T N -0.006 114.685 114.554 0.229 0.000 2.982 17 T HA 0.312 4.660 4.350 -0.004 0.000 0.321 17 T C -1.017 173.946 174.700 0.438 0.000 1.229 17 T CA -0.770 61.486 62.100 0.261 0.000 1.044 17 T CB 0.714 69.705 68.868 0.205 0.000 1.184 17 T HN 0.267 nan 8.240 nan 0.000 0.477 18 N N 2.278 121.190 118.700 0.355 0.000 2.234 18 N HA 0.514 5.251 4.740 -0.004 0.000 0.227 18 N C -0.472 175.253 175.510 0.358 0.000 1.151 18 N CA -0.266 52.992 53.050 0.347 0.000 0.865 18 N CB 0.999 39.566 38.487 0.133 0.000 1.066 18 N HN 0.715 nan 8.380 nan 0.000 0.515 19 A N 0.355 123.448 122.820 0.456 0.000 2.500 19 A HA 0.611 4.929 4.320 -0.004 0.000 0.291 19 A C -1.506 176.276 177.584 0.330 0.000 1.048 19 A CA -0.657 51.602 52.037 0.370 0.000 0.791 19 A CB 0.631 19.750 19.000 0.198 0.000 1.309 19 A HN 0.195 nan 8.150 nan 0.000 0.397 20 I N 1.602 122.385 120.570 0.355 0.000 2.509 20 I HA 0.489 4.657 4.170 -0.004 0.000 0.293 20 I C -0.160 176.030 176.117 0.121 0.000 1.020 20 I CA -0.476 60.946 61.300 0.204 0.000 1.088 20 I CB 2.638 40.750 38.000 0.187 0.000 1.267 20 I HN 0.551 nan 8.210 nan 0.000 0.430 21 T N 5.266 119.846 114.554 0.044 0.000 2.779 21 T HA 0.437 4.785 4.350 -0.004 0.000 0.280 21 T C -0.377 174.229 174.700 -0.157 0.000 0.987 21 T CA -0.393 61.700 62.100 -0.012 0.000 0.966 21 T CB 1.589 70.473 68.868 0.027 0.000 0.933 21 T HN 0.161 nan 8.240 nan 0.000 0.442 22 V N 4.257 124.019 119.914 -0.254 0.000 2.370 22 V HA 0.253 4.370 4.120 -0.004 0.000 0.283 22 V C 0.451 176.452 176.094 -0.154 0.000 1.023 22 V CA -0.949 61.082 62.300 -0.448 0.000 0.857 22 V CB 1.496 32.947 31.823 -0.619 0.000 0.985 22 V HN 0.839 nan 8.190 nan 0.000 0.443 23 D N 4.124 124.487 120.400 -0.063 0.000 2.425 23 D HA 0.029 4.666 4.640 -0.004 0.000 0.247 23 D C 1.024 177.321 176.300 -0.005 0.000 1.147 23 D CA -0.361 53.635 54.000 -0.007 0.000 0.879 23 D CB 1.525 42.341 40.800 0.027 0.000 1.179 23 D HN 0.668 nan 8.370 nan 0.000 0.456 24 K N 0.783 121.186 120.400 0.004 0.000 2.360 24 K HA -0.152 4.166 4.320 -0.004 0.000 0.201 24 K C 1.505 178.114 176.600 0.015 0.000 1.046 24 K CA 1.201 57.495 56.287 0.012 0.000 0.945 24 K CB -0.255 32.257 32.500 0.020 0.000 0.750 24 K HN 0.213 nan 8.250 nan 0.000 0.464 25 S N -0.545 115.164 115.700 0.015 0.000 2.528 25 S HA 0.086 4.554 4.470 -0.004 0.000 0.219 25 S C 0.623 175.231 174.600 0.015 0.000 0.985 25 S CA -0.473 57.736 58.200 0.014 0.000 0.914 25 S CB -0.661 62.547 63.200 0.013 0.000 0.776 25 S HN 0.304 nan 8.310 nan 0.000 0.526 26 c N 3.550 122.163 118.600 0.022 0.000 2.648 26 c HA 0.314 4.882 4.570 -0.004 0.000 0.419 26 c C 1.782 175.878 174.090 0.010 0.000 1.352 26 c CA -0.568 55.776 56.329 0.025 0.000 1.816 26 c CB 0.224 42.779 42.510 0.074 0.000 2.598 26 c HN 0.464 nan 8.230 nan 0.000 0.598 27 K N 1.586 121.984 120.400 -0.003 0.000 2.211 27 K HA 0.007 4.325 4.320 -0.004 0.000 0.201 27 K C 0.774 177.359 176.600 -0.024 0.000 1.052 27 K CA 0.935 57.219 56.287 -0.006 0.000 0.973 27 K CB 0.015 32.511 32.500 -0.007 0.000 0.766 27 K HN 0.907 nan 8.250 nan 0.000 0.466 28 Q N -1.178 118.587 119.800 -0.057 0.000 2.451 28 Q HA 0.575 4.912 4.340 -0.004 0.000 0.281 28 Q C -1.291 174.611 176.000 -0.165 0.000 1.099 28 Q CA -0.958 54.767 55.803 -0.130 0.000 0.806 28 Q CB 1.869 30.530 28.738 -0.128 0.000 1.419 28 Q HN -0.092 nan 8.270 nan 0.000 0.427 29 F N 0.317 119.902 119.950 -0.607 0.000 2.565 29 F HA 0.623 5.148 4.527 -0.004 0.000 0.313 29 F C -1.341 174.068 175.800 -0.653 0.000 1.091 29 F CA -0.292 57.325 58.000 -0.638 0.000 0.915 29 F CB 2.710 41.255 39.000 -0.757 0.000 1.208 29 F HN 0.656 nan 8.300 nan 0.000 0.453 30 T N 4.772 118.617 114.554 -1.182 0.000 2.824 30 T HA 0.619 4.967 4.350 -0.004 0.000 0.282 30 T C -1.254 172.923 174.700 -0.873 0.000 0.993 30 T CA -0.589 61.042 62.100 -0.781 0.000 0.967 30 T CB 1.692 70.246 68.868 -0.523 0.000 0.960 30 T HN 0.351 nan 8.240 nan 0.000 0.441 31 V N 3.837 123.397 119.914 -0.590 0.000 2.448 31 V HA 0.421 4.539 4.120 -0.004 0.000 0.295 31 V C -0.389 175.438 176.094 -0.446 0.000 1.025 31 V CA -1.008 60.913 62.300 -0.632 0.000 0.859 31 V CB 1.525 32.725 31.823 -1.038 0.000 0.988 31 V HN 0.870 nan 8.190 nan 0.000 0.431 32 N N 4.400 122.871 118.700 -0.383 0.000 2.546 32 N HA 0.516 5.254 4.740 -0.004 0.000 0.238 32 N C -0.932 174.429 175.510 -0.248 0.000 0.984 32 N CA -0.502 52.390 53.050 -0.262 0.000 0.935 32 N CB 1.593 39.946 38.487 -0.223 0.000 1.122 32 N HN 0.505 nan 8.380 nan 0.000 0.510 33 L N 2.485 123.587 121.223 -0.203 0.000 2.312 33 L HA 0.584 4.921 4.340 -0.004 0.000 0.281 33 L C -0.154 176.653 176.870 -0.105 0.000 1.070 33 L CA -0.014 54.716 54.840 -0.184 0.000 0.805 33 L CB 0.916 42.916 42.059 -0.099 0.000 1.174 33 L HN 0.583 nan 8.230 nan 0.000 0.434 34 S N 2.679 118.310 115.700 -0.114 0.000 2.595 34 S HA 0.512 4.980 4.470 -0.004 0.000 0.281 34 S C -1.024 173.600 174.600 0.039 0.000 1.117 34 S CA -0.734 57.452 58.200 -0.022 0.000 0.873 34 S CB 1.508 64.684 63.200 -0.040 0.000 1.108 34 S HN 0.731 nan 8.310 nan 0.000 0.477 35 H N 2.449 121.521 119.070 0.002 0.000 2.791 35 H HA 0.425 4.978 4.556 -0.004 0.000 0.272 35 H C -2.405 172.941 175.328 0.030 0.000 1.188 35 H CA -2.154 53.929 56.048 0.057 0.000 1.436 35 H CB 1.598 31.406 29.762 0.077 0.000 1.467 35 H HN 0.483 nan 8.280 nan 0.000 0.500 36 P HA 0.052 nan 4.420 nan 0.000 0.247 36 P C 0.923 178.334 177.300 0.186 0.000 1.225 36 P CA 0.177 63.364 63.100 0.145 0.000 0.768 36 P CB 0.261 32.002 31.700 0.068 0.000 1.020 37 G N 0.913 109.935 108.800 0.370 0.000 2.525 37 G HA2 0.023 3.981 3.960 -0.004 0.000 0.276 37 G HA3 0.023 3.981 3.960 -0.004 0.000 0.276 37 G C 0.752 175.707 174.900 0.091 0.000 1.388 37 G CA -0.280 44.964 45.100 0.239 0.000 1.050 37 G HN 0.053 nan 8.290 nan 0.000 0.520 38 N N -1.424 117.306 118.700 0.050 0.000 2.197 38 N HA 0.134 4.872 4.740 -0.004 0.000 0.201 38 N C 0.305 175.793 175.510 -0.036 0.000 1.148 38 N CA -0.024 53.023 53.050 -0.004 0.000 0.883 38 N CB 0.602 39.095 38.487 0.010 0.000 1.012 38 N HN 0.230 nan 8.380 nan 0.000 0.507 39 L N 2.841 124.045 121.223 -0.032 0.000 2.334 39 L HA 0.389 4.726 4.340 -0.004 0.000 0.277 39 L C -1.959 174.824 176.870 -0.145 0.000 1.075 39 L CA -1.605 53.204 54.840 -0.051 0.000 0.804 39 L CB 1.201 43.259 42.059 -0.003 0.000 1.174 39 L HN -0.127 nan 8.230 nan 0.000 0.438 40 P HA 0.103 nan 4.420 nan 0.000 0.276 40 P C -0.406 176.842 177.300 -0.087 0.000 1.261 40 P CA -0.653 62.384 63.100 -0.104 0.000 0.800 40 P CB 0.682 32.359 31.700 -0.038 0.000 1.066 41 K N 1.062 121.430 120.400 -0.054 0.000 2.283 41 K HA -0.126 4.191 4.320 -0.004 0.000 0.202 41 K C 1.261 177.943 176.600 0.136 0.000 1.048 41 K CA 1.350 57.636 56.287 -0.001 0.000 0.948 41 K CB -0.701 31.838 32.500 0.065 0.000 0.742 41 K HN 0.276 nan 8.250 nan 0.000 0.458 42 N N 1.232 120.030 118.700 0.163 0.000 2.396 42 N HA -0.107 4.631 4.740 -0.004 0.000 0.180 42 N C 1.458 177.194 175.510 0.377 0.000 1.028 42 N CA 1.061 54.284 53.050 0.289 0.000 0.893 42 N CB -0.115 38.476 38.487 0.173 0.000 0.967 42 N HN 0.181 nan 8.380 nan 0.000 0.440 43 V N -0.473 119.547 119.914 0.177 0.000 2.908 43 V HA 0.222 4.340 4.120 -0.004 0.000 0.240 43 V C 0.804 176.858 176.094 -0.066 0.000 1.117 43 V CA 0.684 63.074 62.300 0.149 0.000 1.133 43 V CB -0.030 31.840 31.823 0.078 0.000 0.857 43 V HN 0.218 nan 8.190 nan 0.000 0.478 44 M N 0.982 120.407 119.600 -0.293 0.000 3.731 44 M HA 0.516 4.993 4.480 -0.004 0.000 0.442 44 M C 0.112 176.068 176.300 -0.573 0.000 1.776 44 M CA -0.573 54.488 55.300 -0.397 0.000 0.646 44 M CB 0.265 32.809 32.600 -0.094 0.000 1.439 44 M HN 0.138 nan 8.290 nan 0.000 0.523 45 G N 0.688 108.902 108.800 -0.977 0.000 2.432 45 G HA2 0.483 4.440 3.960 -0.004 0.000 0.257 45 G HA3 0.483 4.440 3.960 -0.004 0.000 0.257 45 G C -0.853 173.893 174.900 -0.256 0.000 1.238 45 G CA -0.110 44.760 45.100 -0.383 0.000 0.838 45 G HN 0.588 nan 8.290 nan 0.000 0.547 46 H N 0.614 119.835 119.070 0.251 0.000 2.690 46 H HA 0.414 4.967 4.556 -0.004 0.000 0.368 46 H C -0.212 175.357 175.328 0.402 0.000 1.150 46 H CA -0.836 55.434 56.048 0.370 0.000 1.174 46 H CB 2.354 32.401 29.762 0.474 0.000 1.684 46 H HN 0.694 nan 8.280 nan 0.000 0.538 47 N N 0.269 119.315 118.700 0.576 0.000 2.509 47 N HA 0.224 4.962 4.740 -0.004 0.000 0.280 47 N C -1.561 174.301 175.510 0.588 0.000 1.306 47 N CA -0.996 52.350 53.050 0.493 0.000 0.782 47 N CB 1.732 40.449 38.487 0.382 0.000 1.493 47 N HN 0.631 nan 8.380 nan 0.000 0.498 48 W N 1.077 122.559 121.300 0.304 0.000 2.475 48 W HA 0.692 5.350 4.660 -0.003 0.000 0.320 48 W C -1.867 174.715 176.519 0.106 0.000 1.022 48 W CA -0.531 56.977 57.345 0.272 0.000 1.240 48 W CB 1.002 30.585 29.460 0.206 0.000 1.328 48 W HN 0.355 nan 8.180 nan 0.000 0.439 49 V N 7.612 127.193 119.914 -0.554 0.000 2.656 49 V HA 0.507 4.625 4.120 -0.004 0.000 0.307 49 V C -1.056 174.237 176.094 -1.335 0.000 1.051 49 V CA -1.043 60.807 62.300 -0.749 0.000 0.893 49 V CB 1.471 32.885 31.823 -0.682 0.000 0.999 49 V HN 0.413 nan 8.190 nan 0.000 0.426 50 L N 4.467 125.139 121.223 -0.919 0.000 2.341 50 L HA 0.938 5.275 4.340 -0.004 0.000 0.278 50 L C -0.027 176.669 176.870 -0.289 0.000 1.005 50 L CA 0.440 54.850 54.840 -0.716 0.000 0.818 50 L CB 1.903 43.571 42.059 -0.652 0.000 1.259 50 L HN 0.962 nan 8.230 nan 0.000 0.418 51 S N 1.031 116.739 115.700 0.014 0.000 2.671 51 S HA 0.687 5.154 4.470 -0.004 0.000 0.277 51 S C -0.392 174.376 174.600 0.280 0.000 1.165 51 S CA -0.167 58.140 58.200 0.178 0.000 0.822 51 S CB 0.996 64.373 63.200 0.294 0.000 1.150 51 S HN 0.916 nan 8.310 nan 0.000 0.479 52 T N -0.726 113.962 114.554 0.224 0.000 2.903 52 T HA 0.493 4.841 4.350 -0.004 0.000 0.314 52 T C 1.745 176.465 174.700 0.033 0.000 1.078 52 T CA -0.101 62.050 62.100 0.084 0.000 1.114 52 T CB 0.247 69.100 68.868 -0.026 0.000 0.987 52 T HN 1.457 nan 8.240 nan 0.000 0.548 53 A N 2.647 125.439 122.820 -0.048 0.000 1.903 53 A HA -0.025 4.293 4.320 -0.004 0.000 0.219 53 A C 2.730 180.265 177.584 -0.081 0.000 1.191 53 A CA 2.401 54.400 52.037 -0.063 0.000 0.638 53 A CB -1.639 17.309 19.000 -0.087 0.000 0.823 53 A HN 1.432 nan 8.150 nan 0.000 0.451 54 A N -0.897 121.877 122.820 -0.076 0.000 1.978 54 A HA -0.180 4.138 4.320 -0.004 0.000 0.220 54 A C 1.677 179.222 177.584 -0.065 0.000 1.170 54 A CA 1.969 53.964 52.037 -0.069 0.000 0.636 54 A CB -0.424 18.541 19.000 -0.059 0.000 0.810 54 A HN 0.479 nan 8.150 nan 0.000 0.448 55 D N -1.519 118.855 120.400 -0.044 0.000 2.354 55 D HA 0.040 4.677 4.640 -0.004 0.000 0.209 55 D C 1.727 177.982 176.300 -0.076 0.000 1.015 55 D CA 0.457 54.439 54.000 -0.029 0.000 0.867 55 D CB -0.103 40.713 40.800 0.026 0.000 0.933 55 D HN 0.549 nan 8.370 nan 0.000 0.520 56 M N 0.496 119.997 119.600 -0.165 0.000 2.073 56 M HA -0.275 4.203 4.480 -0.004 0.000 0.258 56 M C 2.174 178.182 176.300 -0.487 0.000 1.070 56 M CA 1.685 56.692 55.300 -0.488 0.000 1.103 56 M CB -0.022 32.184 32.600 -0.658 0.000 1.321 56 M HN -0.118 nan 8.290 nan 0.000 0.405 57 Q N -0.486 119.125 119.800 -0.314 0.000 2.077 57 Q HA -0.195 4.143 4.340 -0.004 0.000 0.206 57 Q C 1.860 177.761 176.000 -0.165 0.000 0.989 57 Q CA 2.173 57.836 55.803 -0.233 0.000 0.853 57 Q CB -0.516 28.127 28.738 -0.159 0.000 0.907 57 Q HN 0.736 nan 8.270 nan 0.000 0.418 58 G N -0.144 108.584 108.800 -0.119 0.000 2.402 58 G HA2 -0.195 3.762 3.960 -0.004 0.000 0.216 58 G HA3 -0.195 3.762 3.960 -0.004 0.000 0.216 58 G C 1.446 176.319 174.900 -0.044 0.000 1.162 58 G CA 0.908 45.968 45.100 -0.067 0.000 0.777 58 G HN 0.304 nan 8.290 nan 0.000 0.539 59 V N 0.574 120.469 119.914 -0.032 0.000 2.332 59 V HA -0.192 3.926 4.120 -0.004 0.000 0.248 59 V C 3.014 179.136 176.094 0.047 0.000 1.055 59 V CA 1.568 63.896 62.300 0.046 0.000 1.038 59 V CB -0.527 31.410 31.823 0.190 0.000 0.651 59 V HN 0.240 nan 8.190 nan 0.000 0.450 60 V N -0.181 119.703 119.914 -0.049 0.000 2.295 60 V HA -0.269 3.848 4.120 -0.004 0.000 0.246 60 V C 2.577 178.652 176.094 -0.033 0.000 1.049 60 V CA 2.711 64.985 62.300 -0.044 0.000 1.024 60 V CB -0.897 30.821 31.823 -0.175 0.000 0.648 60 V HN 0.619 nan 8.190 nan 0.000 0.447 61 T N -0.539 113.982 114.554 -0.056 0.000 2.737 61 T HA -0.168 4.180 4.350 -0.004 0.000 0.265 61 T C 1.646 176.336 174.700 -0.016 0.000 1.038 61 T CA 1.603 63.678 62.100 -0.042 0.000 1.144 61 T CB -0.350 68.487 68.868 -0.051 0.000 0.866 61 T HN 0.460 nan 8.240 nan 0.000 0.434 62 D N 0.852 121.247 120.400 -0.009 0.000 2.178 62 D HA 0.003 4.640 4.640 -0.004 0.000 0.202 62 D C 2.349 178.662 176.300 0.022 0.000 0.974 62 D CA 0.988 54.989 54.000 0.002 0.000 0.841 62 D CB -0.671 40.129 40.800 -0.001 0.000 0.953 62 D HN 0.474 nan 8.370 nan 0.000 0.478 63 G N 0.922 109.748 108.800 0.043 0.000 2.408 63 G HA2 -0.256 3.701 3.960 -0.004 0.000 0.217 63 G HA3 -0.256 3.701 3.960 -0.004 0.000 0.217 63 G C 1.602 176.591 174.900 0.148 0.000 1.150 63 G CA 0.700 45.854 45.100 0.089 0.000 0.776 63 G HN 0.215 nan 8.290 nan 0.000 0.542 64 M N 0.996 120.649 119.600 0.089 0.000 2.086 64 M HA 0.039 4.516 4.480 -0.004 0.000 0.261 64 M C 2.776 179.141 176.300 0.108 0.000 1.067 64 M CA 1.865 57.218 55.300 0.088 0.000 1.116 64 M CB -0.140 32.438 32.600 -0.035 0.000 1.348 64 M HN 0.249 nan 8.290 nan 0.000 0.407 65 A N -0.503 122.343 122.820 0.043 0.000 1.986 65 A HA -0.185 4.133 4.320 -0.004 0.000 0.220 65 A C 2.087 179.674 177.584 0.006 0.000 1.171 65 A CA 2.374 54.421 52.037 0.017 0.000 0.640 65 A CB -0.931 18.070 19.000 0.001 0.000 0.811 65 A HN 0.654 nan 8.150 nan 0.000 0.451 66 S N -1.480 114.223 115.700 0.004 0.000 2.470 66 S HA 0.408 4.875 4.470 -0.004 0.000 0.225 66 S C 1.094 175.598 174.600 -0.160 0.000 1.006 66 S CA 0.687 58.852 58.200 -0.057 0.000 0.934 66 S CB -0.367 62.804 63.200 -0.048 0.000 0.778 66 S HN 1.787 nan 8.310 nan 0.000 0.517 67 G N 1.188 109.834 108.800 -0.258 0.000 2.758 67 G HA2 -0.151 3.807 3.960 -0.004 0.000 0.686 67 G HA3 -0.151 3.807 3.960 -0.004 0.000 0.686 67 G C 0.131 174.359 174.900 -1.121 0.000 1.389 67 G CA -0.265 44.494 45.100 -0.567 0.000 0.845 67 G HN 0.299 nan 8.290 nan 0.000 0.572 68 L N 0.059 120.636 121.223 -1.077 0.000 2.051 68 L HA -0.042 4.295 4.340 -0.004 0.000 0.214 68 L C 2.301 178.957 176.870 -0.357 0.000 1.076 68 L CA 3.252 57.657 54.840 -0.726 0.000 0.758 68 L CB -0.519 41.436 42.059 -0.173 0.000 0.890 68 L HN 0.645 nan 8.230 nan 0.000 0.433 69 D N -0.647 119.600 120.400 -0.254 0.000 2.219 69 D HA -0.120 4.517 4.640 -0.004 0.000 0.205 69 D C 1.754 177.985 176.300 -0.116 0.000 0.970 69 D CA 0.815 54.736 54.000 -0.132 0.000 0.851 69 D CB -0.066 40.679 40.800 -0.092 0.000 0.943 69 D HN 0.203 nan 8.370 nan 0.000 0.488 70 K N 0.611 120.909 120.400 -0.170 0.000 2.458 70 K HA 0.024 4.342 4.320 -0.004 0.000 0.194 70 K C -0.324 176.225 176.600 -0.085 0.000 1.024 70 K CA -0.139 56.079 56.287 -0.114 0.000 1.108 70 K CB -0.056 32.376 32.500 -0.114 0.000 0.846 70 K HN -0.112 nan 8.250 nan 0.000 0.518 71 D N -0.595 119.745 120.400 -0.100 0.000 2.911 71 D HA -0.229 4.409 4.640 -0.004 0.000 0.227 71 D C -0.911 175.468 176.300 0.133 0.000 1.164 71 D CA 0.559 54.587 54.000 0.046 0.000 0.782 71 D CB -1.626 39.254 40.800 0.133 0.000 1.094 71 D HN 0.320 nan 8.370 nan 0.000 0.425 72 Y N -2.800 117.511 120.300 0.018 0.000 3.305 72 Y HA -0.277 4.271 4.550 -0.004 0.000 0.212 72 Y C 0.381 176.277 175.900 -0.006 0.000 1.248 72 Y CA 0.520 58.612 58.100 -0.013 0.000 1.359 72 Y CB -1.577 36.862 38.460 -0.035 0.000 1.407 72 Y HN 0.308 nan 8.280 nan 0.000 0.572 73 L N 0.238 121.490 121.223 0.047 0.000 2.410 73 L HA 0.362 4.700 4.340 -0.004 0.000 0.270 73 L C 0.247 177.105 176.870 -0.020 0.000 0.983 73 L CA -1.176 53.665 54.840 0.001 0.000 0.822 73 L CB 2.105 44.109 42.059 -0.090 0.000 1.285 73 L HN 0.080 nan 8.230 nan 0.000 0.409 74 K N 4.176 124.570 120.400 -0.011 0.000 2.447 74 K HA 0.168 4.486 4.320 -0.004 0.000 0.281 74 K C -2.256 174.330 176.600 -0.024 0.000 1.031 74 K CA -1.075 55.203 56.287 -0.015 0.000 1.019 74 K CB 0.657 33.153 32.500 -0.006 0.000 0.918 74 K HN 0.168 nan 8.250 nan 0.000 0.476 75 P HA -0.093 nan 4.420 nan 0.000 0.265 75 P C -1.149 176.146 177.300 -0.007 0.000 1.187 75 P CA 0.526 63.618 63.100 -0.014 0.000 0.766 75 P CB 0.333 32.027 31.700 -0.010 0.000 0.820 76 D N -0.462 119.937 120.400 -0.000 0.000 2.723 76 D HA -0.187 4.450 4.640 -0.004 0.000 0.236 76 D C -0.256 176.047 176.300 0.005 0.000 1.138 76 D CA 0.922 54.927 54.000 0.008 0.000 0.676 76 D CB -1.146 39.660 40.800 0.010 0.000 1.069 76 D HN 0.444 nan 8.370 nan 0.000 0.430 77 D N 0.763 121.160 120.400 -0.004 0.000 2.411 77 D HA 0.125 4.763 4.640 -0.004 0.000 0.225 77 D C 1.296 177.601 176.300 0.009 0.000 1.156 77 D CA -0.032 53.967 54.000 -0.002 0.000 0.874 77 D CB 0.761 41.555 40.800 -0.011 0.000 1.034 77 D HN 0.086 nan 8.370 nan 0.000 0.502 78 S N 3.828 119.538 115.700 0.016 0.000 2.547 78 S HA -0.096 4.372 4.470 -0.004 0.000 0.235 78 S C 1.514 176.131 174.600 0.029 0.000 0.980 78 S CA 0.354 58.568 58.200 0.024 0.000 0.941 78 S CB -0.036 63.178 63.200 0.023 0.000 0.763 78 S HN 0.468 nan 8.310 nan 0.000 0.532 79 R N 0.448 120.965 120.500 0.029 0.000 2.189 79 R HA 0.149 4.487 4.340 -0.004 0.000 0.218 79 R C 0.035 176.363 176.300 0.046 0.000 1.074 79 R CA 0.523 56.648 56.100 0.042 0.000 0.991 79 R CB -0.294 30.034 30.300 0.046 0.000 0.883 79 R HN 0.305 nan 8.270 nan 0.000 0.457 80 V N 2.348 122.278 119.914 0.027 0.000 2.415 80 V HA 0.005 4.123 4.120 -0.004 0.000 0.267 80 V C 1.535 177.630 176.094 0.002 0.000 1.042 80 V CA 0.249 62.550 62.300 0.003 0.000 1.000 80 V CB 0.731 32.537 31.823 -0.029 0.000 1.015 80 V HN 0.220 nan 8.190 nan 0.000 0.478 81 I N 3.653 124.195 120.570 -0.046 0.000 2.252 81 I HA 0.070 4.238 4.170 -0.004 0.000 0.245 81 I C 1.134 177.175 176.117 -0.127 0.000 1.102 81 I CA 1.441 62.684 61.300 -0.096 0.000 1.385 81 I CB 0.072 37.962 38.000 -0.183 0.000 1.064 81 I HN 0.728 nan 8.210 nan 0.000 0.414 82 A N -0.382 122.355 122.820 -0.138 0.000 2.608 82 A HA 0.673 4.991 4.320 -0.004 0.000 0.292 82 A C -1.346 176.324 177.584 0.143 0.000 1.066 82 A CA -0.484 51.539 52.037 -0.023 0.000 0.676 82 A CB 0.988 19.821 19.000 -0.278 0.000 1.277 82 A HN 0.491 nan 8.150 nan 0.000 0.413 83 H N -1.660 117.498 119.070 0.147 0.000 3.037 83 H HA 0.753 5.307 4.556 -0.004 0.000 0.336 83 H C -0.230 175.255 175.328 0.262 0.000 1.323 83 H CA -0.209 55.961 56.048 0.202 0.000 1.159 83 H CB 0.877 30.677 29.762 0.063 0.000 1.882 83 H HN 0.928 nan 8.280 nan 0.000 0.535 84 T N -0.939 113.783 114.554 0.279 0.000 2.824 84 T HA 0.354 4.701 4.350 -0.004 0.000 0.277 84 T C 0.173 174.990 174.700 0.196 0.000 0.975 84 T CA -1.022 61.166 62.100 0.148 0.000 0.966 84 T CB 0.850 69.848 68.868 0.216 0.000 1.054 84 T HN 0.830 nan 8.240 nan 0.000 0.533 85 K N 0.138 120.622 120.400 0.139 0.000 2.187 85 K HA 0.414 4.731 4.320 -0.004 0.000 0.247 85 K C -0.231 176.517 176.600 0.246 0.000 1.019 85 K CA -0.975 55.435 56.287 0.205 0.000 0.893 85 K CB 0.118 32.701 32.500 0.138 0.000 1.025 85 K HN 0.457 nan 8.250 nan 0.000 0.500 86 L N 2.357 123.728 121.223 0.248 0.000 2.360 86 L HA 0.298 4.636 4.340 -0.004 0.000 0.276 86 L C -0.447 176.553 176.870 0.216 0.000 1.121 86 L CA 0.001 55.006 54.840 0.275 0.000 0.845 86 L CB 0.187 42.430 42.059 0.308 0.000 1.143 86 L HN 0.665 nan 8.230 nan 0.000 0.452 87 I N 1.843 122.552 120.570 0.231 0.000 2.785 87 I HA 0.926 5.093 4.170 -0.004 0.000 0.302 87 I C 0.159 176.363 176.117 0.144 0.000 1.069 87 I CA -0.698 60.701 61.300 0.166 0.000 1.045 87 I CB 1.937 40.036 38.000 0.165 0.000 1.236 87 I HN 0.609 nan 8.210 nan 0.000 0.429 88 G N 1.485 110.268 108.800 -0.028 0.000 2.753 88 G HA2 0.413 4.371 3.960 -0.004 0.000 0.285 88 G HA3 0.413 4.371 3.960 -0.004 0.000 0.285 88 G C -0.595 173.932 174.900 -0.622 0.000 1.344 88 G CA -0.699 44.209 45.100 -0.321 0.000 1.050 88 G HN 0.851 nan 8.290 nan 0.000 0.532 89 S N -1.072 114.109 115.700 -0.866 0.000 2.626 89 S HA 0.358 4.825 4.470 -0.004 0.000 0.303 89 S C 1.613 176.084 174.600 -0.215 0.000 1.256 89 S CA 1.293 59.154 58.200 -0.565 0.000 1.069 89 S CB -0.272 62.745 63.200 -0.304 0.000 0.807 89 S HN 2.477 nan 8.310 nan 0.000 0.500 90 G N 3.292 112.036 108.800 -0.093 0.000 2.179 90 G HA2 -0.215 3.743 3.960 -0.004 0.000 0.260 90 G HA3 -0.215 3.743 3.960 -0.004 0.000 0.260 90 G C -0.124 174.764 174.900 -0.021 0.000 0.977 90 G CA 0.522 45.602 45.100 -0.034 0.000 0.641 90 G HN 0.779 nan 8.290 nan 0.000 0.533 91 E N 0.111 120.300 120.200 -0.020 0.000 2.254 91 E HA 0.655 5.003 4.350 -0.004 0.000 0.261 91 E C 0.206 176.825 176.600 0.031 0.000 1.051 91 E CA -0.600 55.803 56.400 0.004 0.000 0.902 91 E CB 1.111 30.813 29.700 0.002 0.000 1.168 91 E HN 0.504 nan 8.360 nan 0.000 0.423 92 K N 0.805 121.216 120.400 0.019 0.000 2.542 92 K HA 0.556 4.873 4.320 -0.004 0.000 0.259 92 K C -1.901 174.701 176.600 0.003 0.000 0.932 92 K CA -0.803 55.488 56.287 0.007 0.000 0.820 92 K CB 2.196 34.684 32.500 -0.019 0.000 1.345 92 K HN 0.399 nan 8.250 nan 0.000 0.432 93 D N 0.470 120.868 120.400 -0.003 0.000 2.753 93 D HA 0.403 5.040 4.640 -0.004 0.000 0.224 93 D C -1.543 174.730 176.300 -0.045 0.000 1.213 93 D CA -0.227 53.768 54.000 -0.007 0.000 0.833 93 D CB 2.655 43.474 40.800 0.033 0.000 1.607 93 D HN 0.521 nan 8.370 nan 0.000 0.463 94 S N 0.870 116.533 115.700 -0.061 0.000 2.536 94 S HA 0.725 5.193 4.470 -0.004 0.000 0.298 94 S C -1.360 173.190 174.600 -0.083 0.000 1.083 94 S CA -0.703 57.432 58.200 -0.107 0.000 0.995 94 S CB 1.810 64.937 63.200 -0.121 0.000 1.058 94 S HN 0.383 nan 8.310 nan 0.000 0.488 95 V N 2.779 122.634 119.914 -0.098 0.000 2.789 95 V HA 0.764 4.881 4.120 -0.004 0.000 0.311 95 V C -0.980 175.095 176.094 -0.032 0.000 1.073 95 V CA -0.069 62.217 62.300 -0.023 0.000 0.921 95 V CB 2.256 34.124 31.823 0.076 0.000 1.009 95 V HN 0.895 nan 8.190 nan 0.000 0.426 96 T N 7.502 122.057 114.554 0.002 0.000 2.848 96 T HA 0.748 5.096 4.350 -0.004 0.000 0.285 96 T C -0.974 173.773 174.700 0.078 0.000 0.995 96 T CA -0.129 61.925 62.100 -0.077 0.000 0.970 96 T CB 1.026 69.823 68.868 -0.120 0.000 0.976 96 T HN 0.720 nan 8.240 nan 0.000 0.441 97 F N -0.396 119.574 119.950 0.034 0.000 2.629 97 F HA 0.758 5.283 4.527 -0.004 0.000 0.316 97 F C -0.807 175.033 175.800 0.066 0.000 1.081 97 F CA -1.468 56.569 58.000 0.062 0.000 0.954 97 F CB 0.829 39.892 39.000 0.104 0.000 1.337 97 F HN 0.183 nan 8.300 nan 0.000 0.474 98 D N 1.368 121.949 120.400 0.301 0.000 2.312 98 D HA 0.225 4.863 4.640 -0.004 0.000 0.252 98 D C 1.063 177.505 176.300 0.237 0.000 1.150 98 D CA -0.075 54.023 54.000 0.163 0.000 0.870 98 D CB 2.188 43.071 40.800 0.138 0.000 1.153 98 D HN 0.485 nan 8.370 nan 0.000 0.457 99 V N 2.460 122.435 119.914 0.103 0.000 2.970 99 V HA -0.196 3.922 4.120 -0.004 0.000 0.260 99 V C 2.305 178.462 176.094 0.106 0.000 1.100 99 V CA 1.747 64.114 62.300 0.111 0.000 1.122 99 V CB -0.459 31.382 31.823 0.029 0.000 0.721 99 V HN 0.625 nan 8.190 nan 0.000 0.483 100 S N 0.259 116.014 115.700 0.092 0.000 2.440 100 S HA -0.232 4.235 4.470 -0.004 0.000 0.238 100 S C 1.765 176.419 174.600 0.090 0.000 1.010 100 S CA 1.197 59.445 58.200 0.080 0.000 0.972 100 S CB -0.475 62.764 63.200 0.065 0.000 0.774 100 S HN 0.661 nan 8.310 nan 0.000 0.501 101 K N 0.499 120.967 120.400 0.115 0.000 2.442 101 K HA 0.187 4.505 4.320 -0.004 0.000 0.198 101 K C 0.167 176.798 176.600 0.052 0.000 1.042 101 K CA 0.421 56.760 56.287 0.087 0.000 0.958 101 K CB -0.281 32.269 32.500 0.084 0.000 0.766 101 K HN 0.452 nan 8.250 nan 0.000 0.474 102 L N 0.488 121.741 121.223 0.050 0.000 2.330 102 L HA 0.408 4.745 4.340 -0.004 0.000 0.271 102 L C -0.468 176.478 176.870 0.126 0.000 1.013 102 L CA -1.005 53.839 54.840 0.007 0.000 0.816 102 L CB 1.604 43.603 42.059 -0.099 0.000 1.287 102 L HN -0.187 nan 8.230 nan 0.000 0.435 103 K N 1.351 121.893 120.400 0.237 0.000 2.397 103 K HA 0.320 4.638 4.320 -0.004 0.000 0.253 103 K C -0.740 175.966 176.600 0.176 0.000 0.932 103 K CA -0.616 55.776 56.287 0.176 0.000 0.795 103 K CB 1.608 34.201 32.500 0.155 0.000 1.159 103 K HN 0.501 nan 8.250 nan 0.000 0.424 104 E N 1.458 121.724 120.200 0.110 0.000 2.452 104 E HA -0.001 4.346 4.350 -0.004 0.000 0.261 104 E C 0.647 177.290 176.600 0.072 0.000 0.987 104 E CA 1.514 57.967 56.400 0.088 0.000 0.926 104 E CB 0.535 30.270 29.700 0.058 0.000 0.934 104 E HN 0.946 nan 8.360 nan 0.000 0.452 105 G N 3.068 111.903 108.800 0.060 0.000 2.284 105 G HA2 -0.285 3.672 3.960 -0.004 0.000 0.230 105 G HA3 -0.285 3.672 3.960 -0.004 0.000 0.230 105 G C 0.345 175.234 174.900 -0.018 0.000 1.021 105 G CA 0.243 45.356 45.100 0.022 0.000 0.619 105 G HN 0.511 nan 8.290 nan 0.000 0.510 106 E N 1.275 121.458 120.200 -0.028 0.000 2.373 106 E HA 0.603 4.950 4.350 -0.004 0.000 0.263 106 E C 0.423 176.793 176.600 -0.383 0.000 1.073 106 E CA -0.026 56.249 56.400 -0.207 0.000 0.894 106 E CB 0.403 29.962 29.700 -0.236 0.000 1.008 106 E HN 0.479 nan 8.360 nan 0.000 0.420 107 Q N 2.324 121.852 119.800 -0.453 0.000 2.314 107 Q HA 0.331 4.669 4.340 -0.004 0.000 0.259 107 Q C -1.156 174.538 176.000 -0.511 0.000 0.951 107 Q CA -0.459 55.141 55.803 -0.340 0.000 0.909 107 Q CB 1.059 29.695 28.738 -0.170 0.000 1.236 107 Q HN 0.469 nan 8.270 nan 0.000 0.444 108 Y N 1.157 121.478 120.300 0.035 0.000 2.509 108 Y HA 0.567 5.115 4.550 -0.004 0.000 0.341 108 Y C 0.045 175.978 175.900 0.055 0.000 1.038 108 Y CA -1.021 57.107 58.100 0.047 0.000 1.089 108 Y CB 1.464 39.961 38.460 0.061 0.000 1.241 108 Y HN 0.396 nan 8.280 nan 0.000 0.468 109 M N 3.216 122.955 119.600 0.233 0.000 2.530 109 M HA 0.397 4.875 4.480 -0.004 0.000 0.307 109 M C -1.115 175.285 176.300 0.167 0.000 1.161 109 M CA -0.852 54.536 55.300 0.147 0.000 0.903 109 M CB 1.907 34.567 32.600 0.099 0.000 1.711 109 M HN 0.658 nan 8.290 nan 0.000 0.451 110 F N 1.373 121.335 119.950 0.019 0.000 2.523 110 F HA 0.981 5.506 4.527 -0.003 0.000 0.329 110 F C -1.058 174.674 175.800 -0.113 0.000 1.061 110 F CA -1.151 56.596 58.000 -0.421 0.000 0.967 110 F CB 1.176 39.780 39.000 -0.660 0.000 1.218 110 F HN 0.553 nan 8.300 nan 0.000 0.480 111 F N -1.204 118.644 119.950 -0.169 0.000 2.900 111 F HA 0.449 4.974 4.527 -0.003 0.000 0.321 111 F C -2.055 173.702 175.800 -0.072 0.000 1.160 111 F CA -1.320 56.576 58.000 -0.173 0.000 0.890 111 F CB 0.846 39.725 39.000 -0.202 0.000 1.334 111 F HN 0.564 nan 8.300 nan 0.000 0.459 112 D N 0.423 120.894 120.400 0.118 0.000 2.278 112 D HA 0.355 4.993 4.640 -0.004 0.000 0.245 112 D C 0.306 176.750 176.300 0.240 0.000 1.052 112 D CA -0.045 54.036 54.000 0.134 0.000 0.834 112 D CB 2.280 43.073 40.800 -0.011 0.000 1.194 112 D HN 0.798 nan 8.370 nan 0.000 0.481 113 T N 1.001 115.700 114.554 0.242 0.000 3.069 113 T HA 0.164 4.511 4.350 -0.004 0.000 0.252 113 T C 0.925 175.646 174.700 0.035 0.000 1.053 113 T CA -0.543 61.671 62.100 0.191 0.000 0.964 113 T CB -0.492 68.507 68.868 0.219 0.000 1.005 113 T HN 0.253 nan 8.240 nan 0.000 0.532 114 F N 3.782 123.631 119.950 -0.168 0.000 2.607 114 F HA 0.310 4.834 4.527 -0.004 0.000 0.374 114 F C -2.300 173.107 175.800 -0.655 0.000 1.104 114 F CA -2.178 55.448 58.000 -0.623 0.000 1.296 114 F CB 0.442 39.052 39.000 -0.651 0.000 1.085 114 F HN -0.029 nan 8.300 nan 0.000 0.584 115 P HA 0.111 nan 4.420 nan 0.000 0.261 115 P C 0.418 177.625 177.300 -0.155 0.000 1.183 115 P CA 1.746 64.507 63.100 -0.566 0.000 0.761 115 P CB 0.448 31.750 31.700 -0.664 0.000 0.785 116 G N 2.436 111.224 108.800 -0.020 0.000 2.268 116 G HA2 -0.337 3.621 3.960 -0.004 0.000 0.240 116 G HA3 -0.337 3.621 3.960 -0.004 0.000 0.240 116 G C 1.153 176.183 174.900 0.218 0.000 1.010 116 G CA 0.202 45.370 45.100 0.112 0.000 0.618 116 G HN 0.660 nan 8.290 nan 0.000 0.516 117 H N 1.076 120.189 119.070 0.073 0.000 2.428 117 H HA 0.002 4.555 4.556 -0.005 0.000 0.296 117 H C 2.907 178.217 175.328 -0.031 0.000 1.062 117 H CA 1.334 57.418 56.048 0.060 0.000 1.350 117 H CB 0.126 29.975 29.762 0.145 0.000 1.403 117 H HN 0.645 nan 8.280 nan 0.000 0.533 118 S N 0.882 116.636 115.700 0.089 0.000 2.500 118 S HA -0.073 4.394 4.470 -0.004 0.000 0.239 118 S C 2.226 176.792 174.600 -0.056 0.000 0.989 118 S CA 0.543 58.735 58.200 -0.012 0.000 0.951 118 S CB -0.133 63.038 63.200 -0.049 0.000 0.759 118 S HN 0.424 nan 8.310 nan 0.000 0.523 119 A N 1.208 124.012 122.820 -0.028 0.000 2.019 119 A HA 0.231 4.549 4.320 -0.004 0.000 0.219 119 A C 2.161 179.712 177.584 -0.055 0.000 1.164 119 A CA 1.256 53.268 52.037 -0.042 0.000 0.644 119 A CB -0.356 18.633 19.000 -0.019 0.000 0.805 119 A HN 0.599 nan 8.150 nan 0.000 0.449 120 L N -2.039 119.144 121.223 -0.066 0.000 2.694 120 L HA 0.335 4.673 4.340 -0.004 0.000 0.228 120 L C -0.085 176.712 176.870 -0.122 0.000 1.048 120 L CA 0.076 54.867 54.840 -0.081 0.000 0.887 120 L CB 0.263 42.275 42.059 -0.078 0.000 1.265 120 L HN 0.134 nan 8.230 nan 0.000 0.492 121 I N 2.653 123.112 120.570 -0.185 0.000 2.269 121 I HA 0.135 4.303 4.170 -0.004 0.000 0.293 121 I C -0.150 175.806 176.117 -0.270 0.000 1.106 121 I CA 0.229 61.327 61.300 -0.337 0.000 1.248 121 I CB 0.080 37.633 38.000 -0.744 0.000 1.444 121 I HN 0.178 nan 8.210 nan 0.000 0.497 122 K N 4.029 124.287 120.400 -0.235 0.000 2.607 122 K HA 0.913 5.231 4.320 -0.004 0.000 0.287 122 K C -0.960 175.286 176.600 -0.590 0.000 0.996 122 K CA -1.108 54.965 56.287 -0.357 0.000 0.876 122 K CB 2.174 34.540 32.500 -0.223 0.000 1.496 122 K HN 0.437 nan 8.250 nan 0.000 0.415 123 G N 0.109 108.283 108.800 -1.044 0.000 2.506 123 G HA2 0.460 4.418 3.960 -0.004 0.000 0.292 123 G HA3 0.460 4.418 3.960 -0.004 0.000 0.292 123 G C -1.291 173.245 174.900 -0.607 0.000 1.425 123 G CA -0.415 44.159 45.100 -0.877 0.000 0.788 123 G HN 0.838 nan 8.290 nan 0.000 0.490 124 T N -1.705 112.791 114.554 -0.097 0.000 2.922 124 T HA 0.713 5.061 4.350 -0.004 0.000 0.285 124 T C -0.231 174.685 174.700 0.359 0.000 1.005 124 T CA -0.598 61.560 62.100 0.096 0.000 1.061 124 T CB 1.827 70.750 68.868 0.092 0.000 1.007 124 T HN 0.958 nan 8.240 nan 0.000 0.502 125 L N 1.631 123.068 121.223 0.357 0.000 2.385 125 L HA 0.690 5.028 4.340 -0.004 0.000 0.273 125 L C -0.939 176.097 176.870 0.275 0.000 0.990 125 L CA -0.361 54.693 54.840 0.357 0.000 0.821 125 L CB 2.084 44.390 42.059 0.411 0.000 1.279 125 L HN 0.941 nan 8.230 nan 0.000 0.412 126 T N 4.807 119.469 114.554 0.179 0.000 2.861 126 T HA 0.453 4.800 4.350 -0.004 0.000 0.287 126 T C -0.968 173.780 174.700 0.080 0.000 1.003 126 T CA -0.453 61.739 62.100 0.153 0.000 0.977 126 T CB 1.852 70.784 68.868 0.106 0.000 0.996 126 T HN 0.427 nan 8.240 nan 0.000 0.448 127 L N 3.278 124.563 121.223 0.103 0.000 2.257 127 L HA 0.649 4.987 4.340 -0.004 0.000 0.290 127 L C -0.252 176.645 176.870 0.046 0.000 1.044 127 L CA 0.334 55.202 54.840 0.047 0.000 0.810 127 L CB 0.053 42.158 42.059 0.077 0.000 1.193 127 L HN 0.593 nan 8.230 nan 0.000 0.425 128 K N 0.000 120.413 120.400 0.021 0.000 2.780 128 K HA 0.000 4.318 4.320 -0.004 0.000 0.191 128 K CA 0.000 56.302 56.287 0.025 0.000 0.838 128 K CB 0.000 32.515 32.500 0.025 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543