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 1les_1_C DATA FIRST_RESID 1 DATA SEQUENCE TETTSFSITK FSPDQQNLIF QGDGYTTKGK LTLTKAVKST VGRALYSTPI DATA SEQUENCE HIWDRDTGNV ANFVTSFTFV IDAPSSYNVA DGFTFFIAPV DTKPQTGGGY DATA SEQUENCE LGVFNSKEYD KTSQTVAVEF DTFYNAAWDP SNKERHIGID VNSIKSVNTK DATA SEQUENCE SWNLQNGERA NVVIAFNAAT NVLTVTLTYP N 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.721 174.700 0.035 0.000 1.109 1 T CA 0.000 62.115 62.100 0.024 0.000 1.349 1 T CB 0.000 68.883 68.868 0.025 0.000 0.612 2 E N 1.434 121.657 120.200 0.040 0.000 2.278 2 E HA 0.627 4.884 4.350 -0.155 0.000 0.272 2 E C -1.094 175.543 176.600 0.062 0.000 0.890 2 E CA -0.643 55.792 56.400 0.059 0.000 0.770 2 E CB 1.456 31.210 29.700 0.089 0.000 1.212 2 E HN 0.790 nan 8.360 nan 0.000 0.415 3 T N 0.349 114.941 114.554 0.062 0.000 2.906 3 T HA 0.715 4.972 4.350 -0.155 0.000 0.295 3 T C -0.568 174.176 174.700 0.072 0.000 1.061 3 T CA -0.583 61.555 62.100 0.064 0.000 1.000 3 T CB 1.938 70.837 68.868 0.050 0.000 1.103 3 T HN 0.223 nan 8.240 nan 0.000 0.486 4 T N 1.700 116.299 114.554 0.075 0.000 2.952 4 T HA 0.738 4.995 4.350 -0.155 0.000 0.305 4 T C -1.025 173.710 174.700 0.059 0.000 1.064 4 T CA -0.796 61.361 62.100 0.094 0.000 1.008 4 T CB 1.787 70.732 68.868 0.128 0.000 1.078 4 T HN 0.825 nan 8.240 nan 0.000 0.459 5 S N 1.869 117.611 115.700 0.070 0.000 2.541 5 S HA 0.908 5.285 4.470 -0.155 0.000 0.271 5 S C -1.440 173.214 174.600 0.089 0.000 1.133 5 S CA -1.012 57.180 58.200 -0.013 0.000 0.876 5 S CB 1.428 64.620 63.200 -0.013 0.000 1.105 5 S HN 0.812 nan 8.310 nan 0.000 0.470 6 F N -0.969 118.929 119.950 -0.088 0.000 2.693 6 F HA 0.878 5.308 4.527 -0.160 0.000 0.309 6 F C -1.017 174.733 175.800 -0.084 0.000 1.129 6 F CA -0.861 57.088 58.000 -0.084 0.000 0.948 6 F CB 1.118 40.030 39.000 -0.146 0.000 1.315 6 F HN 0.633 nan 8.300 nan 0.000 0.447 7 S N 1.709 117.554 115.700 0.241 0.000 2.562 7 S HA 0.790 5.167 4.470 -0.155 0.000 0.274 7 S C -1.651 173.019 174.600 0.116 0.000 1.160 7 S CA -0.655 57.612 58.200 0.112 0.000 0.933 7 S CB 1.143 64.348 63.200 0.007 0.000 1.100 7 S HN 0.870 nan 8.310 nan 0.000 0.468 8 I N 3.429 124.033 120.570 0.058 0.000 2.439 8 I HA 0.318 4.395 4.170 -0.155 0.000 0.283 8 I C 1.046 177.041 176.117 -0.203 0.000 1.023 8 I CA -0.722 60.484 61.300 -0.157 0.000 1.100 8 I CB 2.284 40.043 38.000 -0.401 0.000 1.238 8 I HN 0.960 nan 8.210 nan 0.000 0.445 9 T N 1.051 115.523 114.554 -0.137 0.000 3.086 9 T HA 0.161 4.418 4.350 -0.155 0.000 0.250 9 T C 0.324 174.983 174.700 -0.068 0.000 1.074 9 T CA 0.023 62.083 62.100 -0.066 0.000 0.988 9 T CB -0.088 68.770 68.868 -0.018 0.000 0.988 9 T HN 0.499 nan 8.240 nan 0.000 0.530 10 K N 0.530 120.824 120.400 -0.177 0.000 2.606 10 K HA 0.456 4.683 4.320 -0.155 0.000 0.259 10 K C -1.712 174.790 176.600 -0.163 0.000 1.001 10 K CA -0.869 55.376 56.287 -0.070 0.000 0.881 10 K CB -0.088 32.418 32.500 0.010 0.000 1.288 10 K HN -0.016 nan 8.250 nan 0.000 0.452 11 F N 1.835 121.825 119.950 0.067 0.000 2.429 11 F HA 0.404 4.837 4.527 -0.157 0.000 0.348 11 F C 0.818 176.655 175.800 0.063 0.000 1.109 11 F CA 0.153 58.199 58.000 0.077 0.000 1.232 11 F CB 1.319 40.373 39.000 0.090 0.000 1.157 11 F HN 0.486 nan 8.300 nan 0.000 0.564 12 S N 3.797 119.615 115.700 0.197 0.000 2.646 12 S HA 0.274 4.651 4.470 -0.155 0.000 0.276 12 S C -1.558 173.134 174.600 0.154 0.000 1.222 12 S CA -1.065 57.216 58.200 0.134 0.000 1.014 12 S CB 1.429 64.684 63.200 0.092 0.000 0.991 12 S HN 0.447 nan 8.310 nan 0.000 0.533 13 P HA 0.004 nan 4.420 nan 0.000 0.225 13 P C -0.148 177.206 177.300 0.089 0.000 1.156 13 P CA 1.040 64.191 63.100 0.085 0.000 0.787 13 P CB 0.041 31.778 31.700 0.062 0.000 0.802 14 D N 0.316 120.776 120.400 0.100 0.000 2.458 14 D HA 0.150 4.697 4.640 -0.155 0.000 0.258 14 D C -0.654 175.728 176.300 0.135 0.000 1.134 14 D CA -0.465 53.600 54.000 0.107 0.000 0.915 14 D CB 0.044 40.885 40.800 0.069 0.000 1.028 14 D HN -0.244 nan 8.370 nan 0.000 0.508 15 Q N 2.404 122.340 119.800 0.227 0.000 2.571 15 Q HA 0.176 4.423 4.340 -0.155 0.000 0.222 15 Q C 0.841 176.925 176.000 0.139 0.000 1.167 15 Q CA -0.120 55.812 55.803 0.214 0.000 0.966 15 Q CB 0.655 29.613 28.738 0.367 0.000 1.274 15 Q HN 0.361 nan 8.270 nan 0.000 0.552 16 Q N 1.103 120.934 119.800 0.052 0.000 2.364 16 Q HA -0.114 4.133 4.340 -0.155 0.000 0.207 16 Q C 0.392 176.326 176.000 -0.110 0.000 0.970 16 Q CA 1.079 56.875 55.803 -0.012 0.000 0.888 16 Q CB 0.212 28.942 28.738 -0.015 0.000 0.951 16 Q HN 0.655 nan 8.270 nan 0.000 0.469 17 N N 0.050 118.659 118.700 -0.151 0.000 2.370 17 N HA 0.053 4.700 4.740 -0.155 0.000 0.198 17 N C 0.007 175.262 175.510 -0.426 0.000 1.156 17 N CA 0.209 53.066 53.050 -0.320 0.000 0.839 17 N CB 0.152 38.435 38.487 -0.340 0.000 0.989 17 N HN 0.114 nan 8.380 nan 0.000 0.468 18 L N 0.366 121.387 121.223 -0.337 0.000 2.341 18 L HA 0.557 4.804 4.340 -0.155 0.000 0.267 18 L C -0.422 176.096 176.870 -0.588 0.000 1.009 18 L CA -1.010 53.539 54.840 -0.485 0.000 0.819 18 L CB 2.265 43.944 42.059 -0.632 0.000 1.323 18 L HN -0.108 nan 8.230 nan 0.000 0.425 19 I N 1.479 121.722 120.570 -0.545 0.000 2.378 19 I HA 0.349 4.426 4.170 -0.155 0.000 0.291 19 I C -0.987 174.865 176.117 -0.443 0.000 0.992 19 I CA -0.318 60.757 61.300 -0.376 0.000 1.154 19 I CB 1.509 39.382 38.000 -0.212 0.000 1.315 19 I HN 0.260 nan 8.210 nan 0.000 0.448 20 F N 4.428 124.377 119.950 -0.003 0.000 2.443 20 F HA 0.536 4.972 4.527 -0.151 0.000 0.335 20 F C 0.241 176.049 175.800 0.014 0.000 1.104 20 F CA -0.448 57.562 58.000 0.016 0.000 1.013 20 F CB 1.391 40.413 39.000 0.036 0.000 1.136 20 F HN 0.355 nan 8.300 nan 0.000 0.470 21 Q N 0.877 120.796 119.800 0.199 0.000 2.423 21 Q HA 0.615 4.862 4.340 -0.155 0.000 0.278 21 Q C 0.401 176.465 176.000 0.108 0.000 1.097 21 Q CA -0.545 55.325 55.803 0.113 0.000 0.809 21 Q CB 2.676 31.450 28.738 0.060 0.000 1.391 21 Q HN 0.888 nan 8.270 nan 0.000 0.428 22 G N 1.842 110.683 108.800 0.068 0.000 2.556 22 G HA2 -0.324 3.543 3.960 -0.155 0.000 0.283 22 G HA3 -0.324 3.543 3.960 -0.155 0.000 0.283 22 G C -0.044 174.898 174.900 0.070 0.000 1.177 22 G CA 0.526 45.659 45.100 0.055 0.000 0.978 22 G HN 0.714 nan 8.290 nan 0.000 0.554 23 D N 2.022 122.472 120.400 0.084 0.000 2.349 23 D HA 0.365 4.912 4.640 -0.155 0.000 0.214 23 D C 1.437 177.848 176.300 0.186 0.000 1.063 23 D CA 0.917 54.976 54.000 0.098 0.000 0.847 23 D CB -0.286 40.570 40.800 0.094 0.000 0.933 23 D HN 0.728 nan 8.370 nan 0.000 0.513 24 G N 0.734 109.648 108.800 0.191 0.000 2.432 24 G HA2 0.336 4.203 3.960 -0.155 0.000 0.239 24 G HA3 0.336 4.203 3.960 -0.155 0.000 0.239 24 G C -0.509 174.455 174.900 0.106 0.000 1.291 24 G CA 0.100 45.326 45.100 0.211 0.000 0.863 24 G HN 0.142 nan 8.290 nan 0.000 0.560 25 Y N -1.305 118.831 120.300 -0.273 0.000 2.677 25 Y HA 0.690 5.148 4.550 -0.155 0.000 0.334 25 Y C -0.268 175.400 175.900 -0.386 0.000 1.196 25 Y CA -1.371 56.372 58.100 -0.595 0.000 1.059 25 Y CB 0.505 38.746 38.460 -0.366 0.000 1.315 25 Y HN 0.746 nan 8.280 nan 0.000 0.455 26 T N -0.411 113.872 114.554 -0.452 0.000 2.867 26 T HA 0.707 4.964 4.350 -0.155 0.000 0.282 26 T C -0.591 174.009 174.700 -0.167 0.000 1.000 26 T CA -0.394 61.547 62.100 -0.266 0.000 1.042 26 T CB 1.628 70.510 68.868 0.023 0.000 0.973 26 T HN 1.080 nan 8.240 nan 0.000 0.465 27 T N 1.347 115.800 114.554 -0.167 0.000 3.159 27 T HA 0.368 4.625 4.350 -0.155 0.000 0.343 27 T C -0.961 173.732 174.700 -0.011 0.000 1.364 27 T CA -0.797 61.279 62.100 -0.040 0.000 1.102 27 T CB 0.552 69.412 68.868 -0.014 0.000 1.263 27 T HN 0.856 nan 8.240 nan 0.000 0.477 28 K N 2.709 123.131 120.400 0.036 0.000 3.012 28 K HA -0.220 4.007 4.320 -0.155 0.000 0.259 28 K C 0.961 177.596 176.600 0.059 0.000 0.989 28 K CA 1.195 57.508 56.287 0.043 0.000 0.728 28 K CB -1.661 30.859 32.500 0.033 0.000 1.260 28 K HN 1.456 nan 8.250 nan 0.000 0.480 29 G N -0.232 108.623 108.800 0.091 0.000 2.176 29 G HA2 -0.377 3.490 3.960 -0.155 0.000 0.253 29 G HA3 -0.377 3.490 3.960 -0.155 0.000 0.253 29 G C -0.081 174.960 174.900 0.235 0.000 0.979 29 G CA 0.792 45.980 45.100 0.146 0.000 0.641 29 G HN 0.572 nan 8.290 nan 0.000 0.530 30 K N -1.014 119.464 120.400 0.130 0.000 2.433 30 K HA 0.841 5.068 4.320 -0.155 0.000 0.252 30 K C -1.067 175.398 176.600 -0.226 0.000 1.015 30 K CA -1.440 54.880 56.287 0.054 0.000 0.860 30 K CB 2.233 34.736 32.500 0.005 0.000 1.359 30 K HN 0.463 nan 8.250 nan 0.000 0.452 31 L N 1.262 122.165 121.223 -0.533 0.000 2.255 31 L HA 0.326 4.574 4.340 -0.155 0.000 0.289 31 L C -1.096 175.565 176.870 -0.348 0.000 1.046 31 L CA 0.384 54.867 54.840 -0.596 0.000 0.816 31 L CB 1.145 42.605 42.059 -0.998 0.000 1.197 31 L HN 0.721 nan 8.230 nan 0.000 0.427 32 T N 6.708 121.012 114.554 -0.416 0.000 2.738 32 T HA 0.258 4.515 4.350 -0.155 0.000 0.298 32 T C 1.141 175.754 174.700 -0.146 0.000 0.962 32 T CA -0.372 61.532 62.100 -0.326 0.000 0.972 32 T CB 0.897 69.411 68.868 -0.590 0.000 0.928 32 T HN 0.400 nan 8.240 nan 0.000 0.474 33 L N 3.300 124.527 121.223 0.007 0.000 2.102 33 L HA 0.207 4.454 4.340 -0.155 0.000 0.202 33 L C 1.625 178.569 176.870 0.123 0.000 1.076 33 L CA 1.374 56.274 54.840 0.100 0.000 0.761 33 L CB -0.794 41.369 42.059 0.174 0.000 0.921 33 L HN 0.762 nan 8.230 nan 0.000 0.444 34 T N -3.081 111.545 114.554 0.118 0.000 2.916 34 T HA 0.471 4.728 4.350 -0.155 0.000 0.305 34 T C -0.311 174.454 174.700 0.108 0.000 1.119 34 T CA -0.894 61.278 62.100 0.121 0.000 1.008 34 T CB 2.501 71.437 68.868 0.114 0.000 1.129 34 T HN -0.096 nan 8.240 nan 0.000 0.480 35 K N 0.721 121.187 120.400 0.111 0.000 2.148 35 K HA 0.712 4.939 4.320 -0.155 0.000 0.239 35 K C 0.242 176.882 176.600 0.068 0.000 1.018 35 K CA -0.852 55.489 56.287 0.091 0.000 0.923 35 K CB 0.827 33.384 32.500 0.094 0.000 1.117 35 K HN 0.805 nan 8.250 nan 0.000 0.477 36 A N 1.621 124.471 122.820 0.051 0.000 2.805 36 A HA 0.340 4.567 4.320 -0.155 0.000 0.301 36 A C -0.759 176.844 177.584 0.031 0.000 1.557 36 A CA -0.132 51.928 52.037 0.038 0.000 1.254 36 A CB -0.417 18.598 19.000 0.026 0.000 1.114 36 A HN 0.296 nan 8.150 nan 0.000 0.553 37 V N 2.486 122.420 119.914 0.033 0.000 3.087 37 V HA 0.265 4.292 4.120 -0.155 0.000 0.306 37 V C -0.237 175.870 176.094 0.022 0.000 1.187 37 V CA -1.003 61.312 62.300 0.025 0.000 0.999 37 V CB 2.568 34.408 31.823 0.029 0.000 1.049 37 V HN 0.874 nan 8.190 nan 0.000 0.431 38 K N 1.272 121.680 120.400 0.014 0.000 2.258 38 K HA 0.376 4.603 4.320 -0.155 0.000 0.264 38 K C 0.460 177.066 176.600 0.010 0.000 1.007 38 K CA 0.188 56.479 56.287 0.007 0.000 0.941 38 K CB 0.616 33.118 32.500 0.002 0.000 0.966 38 K HN 0.738 nan 8.250 nan 0.000 0.480 39 S N 0.684 116.386 115.700 0.005 0.000 3.292 39 S HA -0.170 4.207 4.470 -0.155 0.000 0.360 39 S C -0.239 174.373 174.600 0.020 0.000 0.930 39 S CA 0.928 59.134 58.200 0.011 0.000 1.317 39 S CB -0.977 62.229 63.200 0.009 0.000 0.920 39 S HN 0.718 nan 8.310 nan 0.000 0.540 40 T N -0.088 114.483 114.554 0.029 0.000 2.883 40 T HA 0.765 5.022 4.350 -0.155 0.000 0.296 40 T C -1.064 173.664 174.700 0.046 0.000 1.117 40 T CA -0.070 62.051 62.100 0.036 0.000 1.006 40 T CB 1.985 70.877 68.868 0.040 0.000 1.191 40 T HN 0.700 nan 8.240 nan 0.000 0.508 41 V N 1.303 121.245 119.914 0.046 0.000 2.808 41 V HA 0.946 4.973 4.120 -0.155 0.000 0.308 41 V C -0.519 175.611 176.094 0.061 0.000 1.099 41 V CA 0.159 62.487 62.300 0.048 0.000 0.920 41 V CB 1.631 33.467 31.823 0.022 0.000 1.014 41 V HN 1.203 nan 8.190 nan 0.000 0.425 42 G N 5.890 114.737 108.800 0.078 0.000 2.662 42 G HA2 0.802 4.669 3.960 -0.155 0.000 0.302 42 G HA3 0.802 4.669 3.960 -0.155 0.000 0.302 42 G C -1.394 173.567 174.900 0.102 0.000 1.389 42 G CA -0.902 44.261 45.100 0.104 0.000 0.998 42 G HN 0.854 nan 8.290 nan 0.000 0.502 43 R N 0.164 120.734 120.500 0.118 0.000 2.740 43 R HA 0.811 5.058 4.340 -0.155 0.000 0.273 43 R C -1.211 175.165 176.300 0.127 0.000 0.998 43 R CA -1.039 55.133 56.100 0.120 0.000 0.900 43 R CB 2.639 33.007 30.300 0.115 0.000 1.223 43 R HN 0.782 nan 8.270 nan 0.000 0.466 44 A N 2.643 125.500 122.820 0.062 0.000 2.408 44 A HA 0.659 4.886 4.320 -0.155 0.000 0.295 44 A C -1.199 176.303 177.584 -0.136 0.000 1.040 44 A CA -0.684 51.320 52.037 -0.054 0.000 0.707 44 A CB 1.171 20.163 19.000 -0.014 0.000 1.235 44 A HN 0.539 nan 8.150 nan 0.000 0.418 45 L N 1.774 122.876 121.223 -0.202 0.000 2.362 45 L HA 0.446 4.693 4.340 -0.155 0.000 0.271 45 L C -0.552 176.221 176.870 -0.162 0.000 1.002 45 L CA -0.943 53.778 54.840 -0.199 0.000 0.818 45 L CB 1.700 43.654 42.059 -0.176 0.000 1.298 45 L HN 0.767 nan 8.230 nan 0.000 0.420 46 Y N 1.151 121.307 120.300 -0.239 0.000 2.511 46 Y HA -0.047 4.407 4.550 -0.159 0.000 0.332 46 Y C 1.575 177.334 175.900 -0.235 0.000 1.177 46 Y CA 0.177 58.114 58.100 -0.272 0.000 1.422 46 Y CB 1.347 39.669 38.460 -0.230 0.000 1.271 46 Y HN 0.768 nan 8.280 nan 0.000 0.550 47 S N 1.175 116.457 115.700 -0.697 0.000 2.423 47 S HA -0.056 4.321 4.470 -0.155 0.000 0.231 47 S C 0.617 174.999 174.600 -0.363 0.000 1.014 47 S CA 0.839 58.760 58.200 -0.464 0.000 0.965 47 S CB -0.765 62.183 63.200 -0.419 0.000 0.785 47 S HN 0.662 nan 8.310 nan 0.000 0.495 48 T N 4.572 118.848 114.554 -0.462 0.000 2.834 48 T HA 0.396 4.653 4.350 -0.155 0.000 0.298 48 T C -2.528 172.164 174.700 -0.014 0.000 0.966 48 T CA -0.914 61.087 62.100 -0.164 0.000 1.141 48 T CB 0.786 69.645 68.868 -0.015 0.000 0.905 48 T HN 0.192 nan 8.240 nan 0.000 0.535 49 P HA 0.336 nan 4.420 nan 0.000 0.271 49 P C -0.602 176.705 177.300 0.012 0.000 1.216 49 P CA -0.322 62.759 63.100 -0.033 0.000 0.776 49 P CB 0.467 32.124 31.700 -0.071 0.000 0.881 50 I N 1.828 122.409 120.570 0.020 0.000 2.377 50 I HA 0.222 4.299 4.170 -0.155 0.000 0.293 50 I C 0.582 176.743 176.117 0.074 0.000 0.987 50 I CA -0.518 60.815 61.300 0.055 0.000 1.185 50 I CB 1.039 39.060 38.000 0.034 0.000 1.341 50 I HN 0.381 nan 8.210 nan 0.000 0.455 51 H N 5.729 124.793 119.070 -0.010 0.000 2.911 51 H HA 0.200 4.817 4.556 0.101 0.000 0.273 51 H C 0.636 175.972 175.328 0.014 0.000 1.157 51 H CA -0.300 55.731 56.048 -0.028 0.000 1.402 51 H CB 1.010 30.758 29.762 -0.023 0.000 1.463 51 H HN 0.606 nan 8.280 nan 0.000 0.475 52 I N 6.175 126.853 120.570 0.180 0.000 2.867 52 I HA 0.020 4.097 4.170 -0.155 0.000 0.265 52 I C -0.225 176.061 176.117 0.282 0.000 1.162 52 I CA 0.315 61.728 61.300 0.188 0.000 1.471 52 I CB 0.309 38.410 38.000 0.168 0.000 1.123 52 I HN 0.545 nan 8.210 nan 0.000 0.440 53 W N -0.542 120.778 121.300 0.033 0.000 3.137 53 W HA 0.488 5.033 4.660 -0.192 0.000 0.324 53 W C -1.760 174.731 176.519 -0.046 0.000 1.253 53 W CA -1.309 56.030 57.345 -0.010 0.000 1.183 53 W CB 0.415 29.899 29.460 0.042 0.000 1.424 53 W HN -0.141 nan 8.180 nan 0.000 0.566 54 D N 2.038 122.449 120.400 0.018 0.000 2.408 54 D HA 0.210 4.757 4.640 -0.155 0.000 0.243 54 D C 1.519 177.848 176.300 0.049 0.000 1.075 54 D CA -0.401 53.537 54.000 -0.103 0.000 0.832 54 D CB 1.443 42.171 40.800 -0.120 0.000 1.162 54 D HN 0.335 nan 8.370 nan 0.000 0.515 55 R N 3.584 124.015 120.500 -0.115 0.000 2.148 55 R HA -0.098 4.149 4.340 -0.155 0.000 0.227 55 R C 0.433 176.798 176.300 0.107 0.000 1.103 55 R CA 1.234 57.375 56.100 0.068 0.000 0.983 55 R CB -0.608 29.666 30.300 -0.042 0.000 0.874 55 R HN 0.470 nan 8.270 nan 0.000 0.451 56 D N 0.940 121.374 120.400 0.057 0.000 2.078 56 D HA -0.107 4.440 4.640 -0.155 0.000 0.193 56 D C 1.472 177.813 176.300 0.069 0.000 0.990 56 D CA 2.833 56.866 54.000 0.055 0.000 0.827 56 D CB -0.024 40.799 40.800 0.037 0.000 0.975 56 D HN 0.539 nan 8.370 nan 0.000 0.451 57 T N -3.292 111.305 114.554 0.071 0.000 3.057 57 T HA 0.308 4.565 4.350 -0.155 0.000 0.254 57 T C 1.658 176.419 174.700 0.102 0.000 1.094 57 T CA 0.908 63.051 62.100 0.071 0.000 1.088 57 T CB 0.734 69.632 68.868 0.050 0.000 0.934 57 T HN 0.236 nan 8.240 nan 0.000 0.497 58 G N 1.791 110.689 108.800 0.163 0.000 2.162 58 G HA2 -0.254 3.613 3.960 -0.155 0.000 0.260 58 G HA3 -0.254 3.613 3.960 -0.155 0.000 0.260 58 G C -0.071 174.936 174.900 0.178 0.000 0.976 58 G CA -0.098 45.123 45.100 0.203 0.000 0.655 58 G HN 0.605 nan 8.290 nan 0.000 0.533 59 N N -0.292 118.497 118.700 0.149 0.000 2.508 59 N HA 0.494 5.141 4.740 -0.155 0.000 0.264 59 N C 0.163 175.787 175.510 0.191 0.000 1.216 59 N CA 0.168 53.291 53.050 0.122 0.000 0.943 59 N CB 1.609 40.136 38.487 0.067 0.000 1.113 59 N HN 0.202 nan 8.380 nan 0.000 0.447 60 V N 0.483 120.508 119.914 0.186 0.000 2.735 60 V HA 0.632 4.660 4.120 -0.155 0.000 0.310 60 V C 0.116 176.356 176.094 0.244 0.000 1.061 60 V CA -1.177 61.281 62.300 0.264 0.000 0.913 60 V CB 1.724 33.710 31.823 0.271 0.000 1.005 60 V HN 0.784 nan 8.190 nan 0.000 0.428 61 A N 3.389 126.376 122.820 0.277 0.000 2.371 61 A HA 0.528 4.755 4.320 -0.155 0.000 0.257 61 A C 0.050 177.867 177.584 0.388 0.000 1.089 61 A CA -0.223 51.977 52.037 0.272 0.000 0.794 61 A CB -0.110 19.047 19.000 0.262 0.000 1.029 61 A HN 0.933 nan 8.150 nan 0.000 0.488 62 N N -0.140 118.723 118.700 0.271 0.000 2.473 62 N HA 0.662 5.309 4.740 -0.155 0.000 0.291 62 N C -0.785 174.905 175.510 0.301 0.000 1.083 62 N CA -0.056 53.121 53.050 0.212 0.000 0.951 62 N CB 1.168 39.697 38.487 0.069 0.000 1.164 62 N HN 0.635 nan 8.380 nan 0.000 0.480 63 F N -0.971 119.089 119.950 0.184 0.000 2.668 63 F HA 0.801 5.220 4.527 -0.181 0.000 0.309 63 F C -1.779 174.064 175.800 0.072 0.000 1.117 63 F CA -1.062 57.002 58.000 0.107 0.000 0.951 63 F CB 0.830 39.896 39.000 0.110 0.000 1.323 63 F HN 0.129 nan 8.300 nan 0.000 0.451 64 V N 0.944 121.034 119.914 0.292 0.000 2.808 64 V HA 0.749 4.776 4.120 -0.155 0.000 0.308 64 V C -0.768 175.390 176.094 0.107 0.000 1.099 64 V CA -0.485 61.886 62.300 0.119 0.000 0.920 64 V CB 1.473 33.300 31.823 0.006 0.000 1.014 64 V HN 1.144 nan 8.190 nan 0.000 0.425 65 T N 1.782 116.357 114.554 0.035 0.000 2.906 65 T HA 0.745 5.002 4.350 -0.155 0.000 0.295 65 T C -1.111 173.538 174.700 -0.085 0.000 1.061 65 T CA -0.311 61.741 62.100 -0.081 0.000 1.000 65 T CB 1.906 70.639 68.868 -0.224 0.000 1.103 65 T HN 0.860 nan 8.240 nan 0.000 0.486 66 S N 2.265 117.941 115.700 -0.039 0.000 2.575 66 S HA 0.848 5.225 4.470 -0.155 0.000 0.278 66 S C -1.630 173.025 174.600 0.092 0.000 1.139 66 S CA -0.695 57.451 58.200 -0.090 0.000 0.954 66 S CB 0.335 63.485 63.200 -0.084 0.000 1.054 66 S HN 0.632 nan 8.310 nan 0.000 0.483 67 F N 0.031 119.970 119.950 -0.019 0.000 2.711 67 F HA 0.761 5.193 4.527 -0.158 0.000 0.313 67 F C -0.634 175.210 175.800 0.074 0.000 1.141 67 F CA -0.862 57.171 58.000 0.056 0.000 0.941 67 F CB 1.354 40.421 39.000 0.111 0.000 1.349 67 F HN 0.292 nan 8.300 nan 0.000 0.464 68 T N 2.402 117.169 114.554 0.355 0.000 2.812 68 T HA 0.664 4.921 4.350 -0.155 0.000 0.282 68 T C -1.451 173.432 174.700 0.306 0.000 0.990 68 T CA -0.408 61.814 62.100 0.203 0.000 0.960 68 T CB 0.859 69.796 68.868 0.115 0.000 0.948 68 T HN 0.658 nan 8.240 nan 0.000 0.438 69 F N 2.175 122.096 119.950 -0.049 0.000 2.603 69 F HA 0.931 5.366 4.527 -0.153 0.000 0.317 69 F C -1.667 174.029 175.800 -0.174 0.000 1.066 69 F CA -1.347 56.533 58.000 -0.201 0.000 0.941 69 F CB 1.004 39.646 39.000 -0.597 0.000 1.291 69 F HN 0.253 nan 8.300 nan 0.000 0.472 70 V N 3.439 123.220 119.914 -0.221 0.000 2.638 70 V HA 0.472 4.499 4.120 -0.155 0.000 0.306 70 V C -0.543 175.504 176.094 -0.078 0.000 1.052 70 V CA -0.714 61.453 62.300 -0.221 0.000 0.885 70 V CB 1.894 33.661 31.823 -0.093 0.000 0.999 70 V HN 0.765 nan 8.190 nan 0.000 0.424 71 I N 3.605 124.149 120.570 -0.043 0.000 2.362 71 I HA 0.442 4.519 4.170 -0.155 0.000 0.289 71 I C -0.936 175.206 176.117 0.042 0.000 0.994 71 I CA -0.209 61.145 61.300 0.090 0.000 1.158 71 I CB 1.760 39.895 38.000 0.225 0.000 1.315 71 I HN 0.571 nan 8.210 nan 0.000 0.451 72 D N 6.301 126.725 120.400 0.040 0.000 2.446 72 D HA 0.560 5.107 4.640 -0.155 0.000 0.251 72 D C -0.631 175.678 176.300 0.015 0.000 1.137 72 D CA -0.148 53.860 54.000 0.014 0.000 0.890 72 D CB 1.252 42.056 40.800 0.006 0.000 1.071 72 D HN 0.563 nan 8.370 nan 0.000 0.528 73 A N 4.049 126.869 122.820 0.001 0.000 2.294 73 A HA 0.625 4.852 4.320 -0.155 0.000 0.330 73 A C -1.544 176.006 177.584 -0.057 0.000 1.133 73 A CA -1.268 50.759 52.037 -0.016 0.000 0.836 73 A CB 0.852 19.845 19.000 -0.013 0.000 1.190 73 A HN 0.448 nan 8.150 nan 0.000 0.492 74 P HA -0.088 nan 4.420 nan 0.000 0.216 74 P C 0.423 177.615 177.300 -0.180 0.000 1.150 74 P CA 2.033 65.066 63.100 -0.112 0.000 0.843 74 P CB 0.135 31.763 31.700 -0.121 0.000 0.787 75 S N -4.809 110.732 115.700 -0.265 0.000 2.661 75 S HA 0.316 4.694 4.470 -0.155 0.000 0.268 75 S C 0.378 174.826 174.600 -0.253 0.000 1.162 75 S CA -0.557 57.455 58.200 -0.313 0.000 0.817 75 S CB 0.659 63.464 63.200 -0.658 0.000 1.141 75 S HN -0.242 nan 8.310 nan 0.000 0.477 76 S N 0.337 115.952 115.700 -0.142 0.000 2.603 76 S HA 0.146 4.523 4.470 -0.155 0.000 0.220 76 S C 0.789 175.405 174.600 0.026 0.000 0.967 76 S CA 0.592 58.762 58.200 -0.050 0.000 0.920 76 S CB -0.800 62.390 63.200 -0.017 0.000 0.773 76 S HN 0.722 nan 8.310 nan 0.000 0.529 77 Y N -0.263 120.049 120.300 0.020 0.000 2.535 77 Y HA 0.472 4.929 4.550 -0.155 0.000 0.266 77 Y C 0.346 176.288 175.900 0.070 0.000 1.088 77 Y CA -0.551 57.570 58.100 0.035 0.000 1.285 77 Y CB -0.315 38.159 38.460 0.024 0.000 1.166 77 Y HN 0.132 nan 8.280 nan 0.000 0.525 78 N N 1.931 120.503 118.700 -0.212 0.000 2.678 78 N HA 0.374 5.021 4.740 -0.155 0.000 0.231 78 N C -1.821 173.686 175.510 -0.005 0.000 1.038 78 N CA -0.408 52.621 53.050 -0.035 0.000 0.932 78 N CB 0.801 39.208 38.487 -0.134 0.000 1.176 78 N HN 0.086 nan 8.380 nan 0.000 0.511 79 V N 1.045 121.024 119.914 0.109 0.000 2.655 79 V HA 0.941 4.968 4.120 -0.155 0.000 0.301 79 V C -0.502 175.718 176.094 0.211 0.000 1.082 79 V CA -0.895 61.476 62.300 0.119 0.000 0.899 79 V CB 0.794 32.680 31.823 0.105 0.000 1.014 79 V HN 0.787 nan 8.190 nan 0.000 0.429 80 A N 2.560 125.469 122.820 0.149 0.000 2.597 80 A HA 0.718 4.945 4.320 -0.155 0.000 0.292 80 A C -0.443 177.208 177.584 0.111 0.000 1.057 80 A CA -0.320 51.801 52.037 0.140 0.000 0.674 80 A CB 1.763 20.693 19.000 -0.117 0.000 1.278 80 A HN 0.661 nan 8.150 nan 0.000 0.416 81 D N -0.295 120.188 120.400 0.139 0.000 2.454 81 D HA 0.410 4.957 4.640 -0.155 0.000 0.219 81 D C 0.788 177.255 176.300 0.279 0.000 1.081 81 D CA 1.587 55.698 54.000 0.186 0.000 0.867 81 D CB 1.374 42.248 40.800 0.123 0.000 1.054 81 D HN 1.315 nan 8.370 nan 0.000 0.500 82 G N 0.555 109.534 108.800 0.298 0.000 2.369 82 G HA2 0.228 4.095 3.960 -0.155 0.000 0.293 82 G HA3 0.228 4.095 3.960 -0.155 0.000 0.293 82 G C -2.114 173.032 174.900 0.411 0.000 1.301 82 G CA -0.869 44.462 45.100 0.385 0.000 0.913 82 G HN 0.058 nan 8.290 nan 0.000 0.540 83 F N 0.633 120.730 119.950 0.245 0.000 2.619 83 F HA 0.819 5.254 4.527 -0.154 0.000 0.308 83 F C -0.100 175.833 175.800 0.222 0.000 1.097 83 F CA 0.343 58.444 58.000 0.168 0.000 0.953 83 F CB 2.396 41.446 39.000 0.084 0.000 1.287 83 F HN 1.173 nan 8.300 nan 0.000 0.446 84 T N 1.972 116.182 114.554 -0.575 0.000 2.883 84 T HA 0.623 4.880 4.350 -0.155 0.000 0.301 84 T C -1.675 172.758 174.700 -0.445 0.000 1.158 84 T CA -0.637 61.286 62.100 -0.296 0.000 1.007 84 T CB 1.701 70.526 68.868 -0.073 0.000 1.186 84 T HN 0.693 nan 8.240 nan 0.000 0.499 85 F N 3.581 123.410 119.950 -0.202 0.000 2.458 85 F HA 0.760 5.189 4.527 -0.163 0.000 0.336 85 F C -1.374 174.447 175.800 0.034 0.000 1.114 85 F CA -1.857 56.029 58.000 -0.190 0.000 0.987 85 F CB 0.992 39.985 39.000 -0.013 0.000 1.130 85 F HN 0.763 nan 8.300 nan 0.000 0.458 86 F N 4.755 124.106 119.950 -0.998 0.000 2.629 86 F HA 0.827 5.263 4.527 -0.152 0.000 0.316 86 F C -1.926 173.394 175.800 -0.799 0.000 1.081 86 F CA -1.781 55.801 58.000 -0.697 0.000 0.954 86 F CB 1.255 39.992 39.000 -0.439 0.000 1.337 86 F HN 0.264 nan 8.300 nan 0.000 0.474 87 I N 2.048 122.436 120.570 -0.304 0.000 2.447 87 I HA 0.786 4.863 4.170 -0.155 0.000 0.287 87 I C -0.460 175.631 176.117 -0.043 0.000 1.023 87 I CA -0.717 60.420 61.300 -0.272 0.000 1.083 87 I CB 1.523 39.419 38.000 -0.173 0.000 1.245 87 I HN 1.046 nan 8.210 nan 0.000 0.434 88 A N 6.615 129.416 122.820 -0.032 0.000 2.567 88 A HA 0.919 5.146 4.320 -0.155 0.000 0.289 88 A C -2.879 174.699 177.584 -0.010 0.000 1.177 88 A CA -1.348 50.703 52.037 0.024 0.000 0.694 88 A CB 0.890 19.961 19.000 0.118 0.000 1.292 88 A HN 0.428 nan 8.150 nan 0.000 0.425 89 P HA 0.269 nan 4.420 nan 0.000 0.269 89 P C 0.990 178.271 177.300 -0.031 0.000 1.215 89 P CA -0.329 62.761 63.100 -0.017 0.000 0.780 89 P CB 0.586 32.274 31.700 -0.019 0.000 0.898 90 V N 1.593 121.481 119.914 -0.043 0.000 2.453 90 V HA -0.225 3.802 4.120 -0.155 0.000 0.252 90 V C 1.368 177.431 176.094 -0.051 0.000 1.068 90 V CA 2.350 64.617 62.300 -0.055 0.000 1.070 90 V CB -1.026 30.759 31.823 -0.064 0.000 0.664 90 V HN 0.701 nan 8.190 nan 0.000 0.461 91 D N -0.985 119.388 120.400 -0.045 0.000 2.370 91 D HA -0.012 4.536 4.640 -0.155 0.000 0.230 91 D C 0.889 177.164 176.300 -0.041 0.000 1.143 91 D CA 0.097 54.071 54.000 -0.044 0.000 0.834 91 D CB -0.151 40.624 40.800 -0.042 0.000 0.944 91 D HN 0.357 nan 8.370 nan 0.000 0.504 92 T N 1.062 115.596 114.554 -0.032 0.000 2.908 92 T HA 0.059 4.317 4.350 -0.155 0.000 0.301 92 T C -0.018 174.660 174.700 -0.037 0.000 1.019 92 T CA 0.103 62.184 62.100 -0.032 0.000 1.152 92 T CB 0.526 69.405 68.868 0.019 0.000 0.966 92 T HN -0.009 nan 8.240 nan 0.000 0.540 93 K N 4.734 125.093 120.400 -0.067 0.000 2.350 93 K HA 0.478 4.705 4.320 -0.155 0.000 0.241 93 K C -2.793 173.743 176.600 -0.108 0.000 0.994 93 K CA -2.500 53.748 56.287 -0.065 0.000 0.839 93 K CB 1.112 33.576 32.500 -0.059 0.000 1.244 93 K HN 0.326 nan 8.250 nan 0.000 0.443 94 P HA 0.048 nan 4.420 nan 0.000 0.264 94 P C -0.120 177.095 177.300 -0.142 0.000 1.193 94 P CA 0.204 63.228 63.100 -0.126 0.000 0.763 94 P CB 0.601 32.259 31.700 -0.070 0.000 0.810 95 Q N 1.089 120.772 119.800 -0.195 0.000 2.582 95 Q HA 0.280 4.527 4.340 -0.155 0.000 0.173 95 Q C 0.233 176.154 176.000 -0.132 0.000 1.068 95 Q CA -0.164 55.530 55.803 -0.181 0.000 0.917 95 Q CB -0.532 28.060 28.738 -0.243 0.000 2.945 95 Q HN 0.300 nan 8.270 nan 0.000 0.448 96 T N 1.074 115.542 114.554 -0.143 0.000 2.928 96 T HA 0.308 4.565 4.350 -0.155 0.000 0.305 96 T C 0.510 175.229 174.700 0.032 0.000 1.035 96 T CA 0.195 62.238 62.100 -0.096 0.000 1.145 96 T CB 0.400 69.101 68.868 -0.278 0.000 0.963 96 T HN 0.548 nan 8.240 nan 0.000 0.545 97 G N 0.940 109.776 108.800 0.059 0.000 2.504 97 G HA2 0.550 4.417 3.960 -0.155 0.000 0.257 97 G HA3 0.550 4.417 3.960 -0.155 0.000 0.257 97 G C 0.877 175.881 174.900 0.173 0.000 1.451 97 G CA -0.102 45.053 45.100 0.091 0.000 1.059 97 G HN 1.154 nan 8.290 nan 0.000 0.550 98 G N -0.802 108.068 108.800 0.117 0.000 2.611 98 G HA2 0.017 3.884 3.960 -0.155 0.000 0.301 98 G HA3 0.017 3.884 3.960 -0.155 0.000 0.301 98 G C 1.453 176.440 174.900 0.145 0.000 1.233 98 G CA 0.998 46.162 45.100 0.107 0.000 0.993 98 G HN 1.798 nan 8.290 nan 0.000 0.553 99 G N -1.305 107.593 108.800 0.163 0.000 2.625 99 G HA2 0.173 4.040 3.960 -0.155 0.000 0.214 99 G HA3 0.173 4.040 3.960 -0.155 0.000 0.214 99 G C 1.296 176.297 174.900 0.169 0.000 1.132 99 G CA 1.523 46.761 45.100 0.229 0.000 0.782 99 G HN 0.602 nan 8.290 nan 0.000 0.538 100 Y N -1.120 119.299 120.300 0.199 0.000 2.546 100 Y HA 0.230 4.686 4.550 -0.156 0.000 0.287 100 Y C 1.442 177.373 175.900 0.051 0.000 1.158 100 Y CA -0.396 57.743 58.100 0.064 0.000 1.307 100 Y CB 0.460 38.920 38.460 0.001 0.000 1.036 100 Y HN -0.023 nan 8.280 nan 0.000 0.532 101 L N -0.397 120.931 121.223 0.176 0.000 4.696 101 L HA -0.270 3.977 4.340 -0.155 0.000 0.425 101 L C 1.442 178.293 176.870 -0.033 0.000 1.115 101 L CA 1.148 56.040 54.840 0.087 0.000 0.996 101 L CB -1.781 40.339 42.059 0.101 0.000 2.077 101 L HN 0.475 nan 8.230 nan 0.000 0.792 102 G N -1.853 106.926 108.800 -0.036 0.000 2.168 102 G HA2 -0.298 3.569 3.960 -0.155 0.000 0.263 102 G HA3 -0.298 3.569 3.960 -0.155 0.000 0.263 102 G C 0.796 175.489 174.900 -0.344 0.000 0.977 102 G CA 0.990 46.002 45.100 -0.146 0.000 0.659 102 G HN 1.380 nan 8.290 nan 0.000 0.533 103 V N -4.759 114.893 119.914 -0.436 0.000 3.572 103 V HA 0.737 4.764 4.120 -0.155 0.000 0.260 103 V C 0.802 176.312 176.094 -0.974 0.000 1.324 103 V CA 0.406 62.196 62.300 -0.851 0.000 1.068 103 V CB -0.219 30.898 31.823 -1.177 0.000 0.837 103 V HN 0.282 nan 8.190 nan 0.000 0.450 104 F N 0.765 120.617 119.950 -0.164 0.000 2.664 104 F HA 0.603 5.036 4.527 -0.157 0.000 0.329 104 F C 0.609 176.280 175.800 -0.214 0.000 1.090 104 F CA -0.954 56.951 58.000 -0.158 0.000 0.978 104 F CB 1.664 40.590 39.000 -0.123 0.000 1.378 104 F HN -0.220 nan 8.300 nan 0.000 0.495 105 N N -0.928 117.717 118.700 -0.092 0.000 2.118 105 N HA 0.210 4.857 4.740 -0.155 0.000 0.226 105 N C -0.928 174.294 175.510 -0.481 0.000 1.305 105 N CA -0.036 52.745 53.050 -0.449 0.000 0.890 105 N CB 1.346 39.665 38.487 -0.280 0.000 1.118 105 N HN 0.398 nan 8.380 nan 0.000 0.511 106 S N -0.055 115.552 115.700 -0.156 0.000 2.565 106 S HA 0.245 4.622 4.470 -0.155 0.000 0.269 106 S C -0.523 174.041 174.600 -0.060 0.000 1.153 106 S CA -0.767 57.412 58.200 -0.035 0.000 0.835 106 S CB 1.017 64.181 63.200 -0.059 0.000 1.122 106 S HN 0.211 nan 8.310 nan 0.000 0.462 107 K N 0.805 121.170 120.400 -0.057 0.000 2.379 107 K HA 0.331 4.558 4.320 -0.155 0.000 0.194 107 K C -0.108 176.455 176.600 -0.061 0.000 1.031 107 K CA -0.074 56.122 56.287 -0.151 0.000 1.037 107 K CB 0.034 32.511 32.500 -0.038 0.000 0.824 107 K HN 0.367 nan 8.250 nan 0.000 0.516 108 E N 1.539 121.730 120.200 -0.015 0.000 2.313 108 E HA 0.003 4.260 4.350 -0.155 0.000 0.276 108 E C -1.048 175.566 176.600 0.024 0.000 1.031 108 E CA -0.733 55.684 56.400 0.028 0.000 0.857 108 E CB 0.565 30.289 29.700 0.040 0.000 1.040 108 E HN 0.151 nan 8.360 nan 0.000 0.408 109 Y N 2.280 122.545 120.300 -0.058 0.000 2.721 109 Y HA -0.073 4.383 4.550 -0.157 0.000 0.329 109 Y C -0.013 175.866 175.900 -0.034 0.000 1.211 109 Y CA 0.641 58.705 58.100 -0.060 0.000 1.512 109 Y CB 0.391 38.824 38.460 -0.045 0.000 1.249 109 Y HN 0.265 nan 8.280 nan 0.000 0.549 110 D N 5.310 125.486 120.400 -0.372 0.000 2.440 110 D HA 0.140 4.688 4.640 -0.155 0.000 0.252 110 D C 0.243 176.376 176.300 -0.279 0.000 1.180 110 D CA -0.746 53.148 54.000 -0.176 0.000 0.894 110 D CB 0.969 41.702 40.800 -0.112 0.000 1.111 110 D HN 0.654 nan 8.370 nan 0.000 0.544 111 K N 0.665 121.020 120.400 -0.074 0.000 2.360 111 K HA -0.117 4.110 4.320 -0.155 0.000 0.201 111 K C 1.414 178.006 176.600 -0.012 0.000 1.046 111 K CA 1.544 57.830 56.287 -0.002 0.000 0.945 111 K CB -0.453 32.176 32.500 0.215 0.000 0.750 111 K HN 0.293 nan 8.250 nan 0.000 0.464 112 T N -2.258 112.287 114.554 -0.016 0.000 3.160 112 T HA -0.006 4.251 4.350 -0.155 0.000 0.257 112 T C 1.879 176.560 174.700 -0.031 0.000 1.147 112 T CA 0.733 62.827 62.100 -0.011 0.000 1.064 112 T CB -0.108 68.755 68.868 -0.008 0.000 0.949 112 T HN 0.304 nan 8.240 nan 0.000 0.526 113 S N 1.436 117.104 115.700 -0.053 0.000 2.395 113 S HA -0.065 4.312 4.470 -0.155 0.000 0.225 113 S C 1.168 175.746 174.600 -0.038 0.000 1.027 113 S CA 0.829 59.000 58.200 -0.049 0.000 0.965 113 S CB -0.674 62.519 63.200 -0.012 0.000 0.812 113 S HN 0.709 nan 8.310 nan 0.000 0.482 114 Q N 1.003 120.788 119.800 -0.024 0.000 2.434 114 Q HA -0.127 4.120 4.340 -0.155 0.000 0.299 114 Q C -0.863 175.143 176.000 0.011 0.000 1.286 114 Q CA 0.851 56.658 55.803 0.008 0.000 0.872 114 Q CB -2.419 26.334 28.738 0.025 0.000 1.193 114 Q HN 0.478 nan 8.270 nan 0.000 0.466 115 T N -0.193 114.376 114.554 0.024 0.000 2.848 115 T HA 0.598 4.855 4.350 -0.155 0.000 0.285 115 T C -0.346 174.434 174.700 0.133 0.000 0.995 115 T CA -0.608 61.504 62.100 0.020 0.000 0.970 115 T CB 2.170 70.939 68.868 -0.165 0.000 0.976 115 T HN 0.050 nan 8.240 nan 0.000 0.441 116 V N 2.371 122.350 119.914 0.108 0.000 2.495 116 V HA 0.884 4.911 4.120 -0.155 0.000 0.298 116 V C -0.240 175.950 176.094 0.160 0.000 1.031 116 V CA -0.617 61.773 62.300 0.150 0.000 0.871 116 V CB 1.485 33.371 31.823 0.105 0.000 0.988 116 V HN 1.123 nan 8.190 nan 0.000 0.432 117 A N 4.216 127.168 122.820 0.221 0.000 2.449 117 A HA 0.855 5.082 4.320 -0.155 0.000 0.302 117 A C -1.278 176.409 177.584 0.172 0.000 1.048 117 A CA -0.541 51.609 52.037 0.188 0.000 0.708 117 A CB 2.097 21.202 19.000 0.175 0.000 1.274 117 A HN 0.597 nan 8.150 nan 0.000 0.410 118 V N 3.001 123.019 119.914 0.173 0.000 2.328 118 V HA 0.355 4.383 4.120 -0.155 0.000 0.278 118 V C 0.068 176.111 176.094 -0.085 0.000 1.021 118 V CA -0.297 62.042 62.300 0.065 0.000 0.838 118 V CB 0.949 32.882 31.823 0.184 0.000 0.999 118 V HN 0.995 nan 8.190 nan 0.000 0.447 119 E N 4.314 124.400 120.200 -0.190 0.000 2.214 119 E HA 0.607 4.864 4.350 -0.155 0.000 0.274 119 E C -1.508 174.779 176.600 -0.522 0.000 0.977 119 E CA -0.693 55.599 56.400 -0.179 0.000 0.827 119 E CB 1.576 31.291 29.700 0.026 0.000 1.130 119 E HN 0.416 nan 8.360 nan 0.000 0.394 120 F N 1.668 121.664 119.950 0.077 0.000 2.451 120 F HA 0.207 4.640 4.527 -0.157 0.000 0.367 120 F C -0.340 175.628 175.800 0.280 0.000 1.100 120 F CA -0.938 57.080 58.000 0.030 0.000 1.171 120 F CB 1.140 40.121 39.000 -0.031 0.000 1.405 120 F HN 0.449 nan 8.300 nan 0.000 0.482 121 D N 1.625 122.165 120.400 0.233 0.000 2.313 121 D HA 0.143 4.690 4.640 -0.155 0.000 0.239 121 D C 0.993 177.442 176.300 0.248 0.000 1.142 121 D CA 0.042 54.124 54.000 0.137 0.000 0.847 121 D CB 1.374 42.015 40.800 -0.265 0.000 1.082 121 D HN 0.530 nan 8.370 nan 0.000 0.480 122 T N 0.906 115.671 114.554 0.352 0.000 3.069 122 T HA 0.213 4.470 4.350 -0.155 0.000 0.252 122 T C 0.309 175.187 174.700 0.297 0.000 1.053 122 T CA -0.475 61.798 62.100 0.288 0.000 0.964 122 T CB -0.229 68.816 68.868 0.294 0.000 1.005 122 T HN 0.236 nan 8.240 nan 0.000 0.532 123 F N 1.882 121.932 119.950 0.167 0.000 2.547 123 F HA 0.549 4.982 4.527 -0.156 0.000 0.316 123 F C -1.256 174.661 175.800 0.194 0.000 1.121 123 F CA -2.275 55.820 58.000 0.158 0.000 0.911 123 F CB 1.533 40.603 39.000 0.118 0.000 1.179 123 F HN 0.127 nan 8.300 nan 0.000 0.443 124 Y N 5.902 125.746 120.300 -0.761 0.000 2.486 124 Y HA 0.356 4.813 4.550 -0.155 0.000 0.348 124 Y C -0.884 174.669 175.900 -0.578 0.000 1.000 124 Y CA -0.424 57.379 58.100 -0.495 0.000 1.253 124 Y CB 0.018 38.244 38.460 -0.390 0.000 1.140 124 Y HN 0.557 nan 8.280 nan 0.000 0.526 125 N N 5.294 123.515 118.700 -0.799 0.000 2.485 125 N HA 0.377 5.024 4.740 -0.155 0.000 0.243 125 N C 0.713 175.380 175.510 -1.404 0.000 0.987 125 N CA 0.233 52.703 53.050 -0.967 0.000 0.940 125 N CB 1.548 39.341 38.487 -1.157 0.000 1.122 125 N HN 0.804 nan 8.380 nan 0.000 0.509 126 A N 2.411 124.452 122.820 -1.297 0.000 1.986 126 A HA -0.221 4.006 4.320 -0.155 0.000 0.220 126 A C 2.172 179.421 177.584 -0.557 0.000 1.171 126 A CA 1.998 53.475 52.037 -0.934 0.000 0.640 126 A CB -0.675 18.067 19.000 -0.429 0.000 0.811 126 A HN 0.682 nan 8.150 nan 0.000 0.451 127 A N -1.744 120.714 122.820 -0.603 0.000 2.070 127 A HA 0.025 4.253 4.320 -0.155 0.000 0.220 127 A C 1.610 179.155 177.584 -0.065 0.000 1.159 127 A CA 1.662 53.531 52.037 -0.280 0.000 0.656 127 A CB -0.673 18.238 19.000 -0.148 0.000 0.800 127 A HN 1.364 nan 8.150 nan 0.000 0.453 128 W N -2.995 118.237 121.300 -0.114 0.000 1.607 128 W HA 0.379 4.947 4.660 -0.153 0.000 0.182 128 W C -0.843 175.643 176.519 -0.054 0.000 0.797 128 W CA -0.438 56.866 57.345 -0.069 0.000 0.869 128 W CB -0.018 29.401 29.460 -0.067 0.000 0.804 128 W HN -0.148 nan 8.180 nan 0.000 0.549 129 D N 3.029 123.309 120.400 -0.200 0.000 2.358 129 D HA 0.212 4.759 4.640 -0.155 0.000 0.244 129 D C -2.111 174.237 176.300 0.080 0.000 1.163 129 D CA -1.223 52.796 54.000 0.032 0.000 0.945 129 D CB 0.344 41.176 40.800 0.053 0.000 1.152 129 D HN -0.236 nan 8.370 nan 0.000 0.451 130 P HA -0.010 nan 4.420 nan 0.000 0.265 130 P C 0.694 178.022 177.300 0.046 0.000 1.193 130 P CA 0.067 63.149 63.100 -0.030 0.000 0.765 130 P CB 0.449 32.060 31.700 -0.148 0.000 0.823 131 S N 2.007 117.721 115.700 0.023 0.000 2.469 131 S HA -0.211 4.166 4.470 -0.155 0.000 0.238 131 S C 1.256 175.750 174.600 -0.177 0.000 0.998 131 S CA 1.219 59.401 58.200 -0.030 0.000 0.957 131 S CB -1.266 61.930 63.200 -0.008 0.000 0.764 131 S HN 0.668 nan 8.310 nan 0.000 0.514 132 N N 1.471 120.086 118.700 -0.141 0.000 2.609 132 N HA -0.114 4.533 4.740 -0.155 0.000 0.190 132 N C 0.267 175.624 175.510 -0.255 0.000 1.157 132 N CA 0.606 53.563 53.050 -0.155 0.000 0.918 132 N CB -0.489 37.951 38.487 -0.078 0.000 0.978 132 N HN 0.398 nan 8.380 nan 0.000 0.448 133 K N -0.530 119.606 120.400 -0.441 0.000 3.274 133 K HA -0.196 4.031 4.320 -0.155 0.000 0.305 133 K C -0.794 175.681 176.600 -0.209 0.000 1.225 133 K CA 1.102 57.010 56.287 -0.632 0.000 0.904 133 K CB -1.290 30.738 32.500 -0.788 0.000 1.227 133 K HN 0.589 nan 8.250 nan 0.000 0.453 134 E N 0.849 121.015 120.200 -0.057 0.000 2.318 134 E HA 0.228 4.485 4.350 -0.155 0.000 0.265 134 E C 0.073 176.814 176.600 0.234 0.000 1.069 134 E CA -0.742 55.687 56.400 0.048 0.000 0.893 134 E CB 0.755 30.487 29.700 0.054 0.000 1.076 134 E HN 0.098 nan 8.360 nan 0.000 0.414 135 R N 1.849 122.446 120.500 0.162 0.000 2.641 135 R HA 0.162 4.409 4.340 -0.155 0.000 0.269 135 R C 0.075 176.619 176.300 0.407 0.000 1.074 135 R CA 0.091 56.309 56.100 0.197 0.000 1.133 135 R CB 0.329 30.576 30.300 -0.088 0.000 1.029 135 R HN 0.631 nan 8.270 nan 0.000 0.488 136 H N -0.148 119.220 119.070 0.497 0.000 3.042 136 H HA 0.358 4.821 4.556 -0.155 0.000 0.346 136 H C -0.987 174.585 175.328 0.407 0.000 1.294 136 H CA -0.915 55.406 56.048 0.455 0.000 1.141 136 H CB 0.898 30.814 29.762 0.257 0.000 1.872 136 H HN 0.362 nan 8.280 nan 0.000 0.541 137 I N 0.991 121.724 120.570 0.271 0.000 2.385 137 I HA 0.565 4.642 4.170 -0.155 0.000 0.294 137 I C 0.578 176.717 176.117 0.037 0.000 0.988 137 I CA -0.207 61.036 61.300 -0.095 0.000 1.265 137 I CB 1.819 39.724 38.000 -0.158 0.000 1.388 137 I HN 0.797 nan 8.210 nan 0.000 0.480 138 G N 6.223 114.992 108.800 -0.052 0.000 2.690 138 G HA2 0.635 4.502 3.960 -0.155 0.000 0.293 138 G HA3 0.635 4.502 3.960 -0.155 0.000 0.293 138 G C -1.286 173.613 174.900 -0.002 0.000 1.399 138 G CA -0.446 44.689 45.100 0.059 0.000 0.890 138 G HN 0.272 nan 8.290 nan 0.000 0.485 139 I N 1.837 122.427 120.570 0.034 0.000 2.330 139 I HA 0.330 4.407 4.170 -0.155 0.000 0.289 139 I C -1.012 175.132 176.117 0.045 0.000 1.001 139 I CA -0.890 60.440 61.300 0.050 0.000 1.193 139 I CB 1.264 39.302 38.000 0.063 0.000 1.345 139 I HN 0.270 nan 8.210 nan 0.000 0.461 140 D N 6.061 126.495 120.400 0.057 0.000 2.217 140 D HA 0.453 5.000 4.640 -0.155 0.000 0.243 140 D C -0.380 175.935 176.300 0.025 0.000 1.054 140 D CA -0.189 53.802 54.000 -0.016 0.000 0.838 140 D CB 2.815 43.621 40.800 0.009 0.000 1.162 140 D HN 0.081 nan 8.370 nan 0.000 0.472 141 V N 3.083 122.957 119.914 -0.067 0.000 2.357 141 V HA 0.249 4.276 4.120 -0.155 0.000 0.281 141 V C 0.289 176.276 176.094 -0.179 0.000 1.015 141 V CA -0.851 61.445 62.300 -0.006 0.000 0.827 141 V CB 0.406 32.277 31.823 0.080 0.000 1.018 141 V HN 0.715 nan 8.190 nan 0.000 0.432 142 N N 1.807 120.428 118.700 -0.131 0.000 2.741 142 N HA -0.184 4.463 4.740 -0.155 0.000 0.250 142 N C -0.003 175.178 175.510 -0.548 0.000 1.115 142 N CA 1.036 53.907 53.050 -0.298 0.000 0.724 142 N CB -0.429 37.575 38.487 -0.806 0.000 1.090 142 N HN 0.778 nan 8.380 nan 0.000 0.558 143 S N -1.103 113.994 115.700 -1.005 0.000 2.586 143 S HA 0.384 4.761 4.470 -0.155 0.000 0.277 143 S C -0.083 173.724 174.600 -1.321 0.000 1.131 143 S CA -0.796 56.861 58.200 -0.906 0.000 0.848 143 S CB 1.097 64.044 63.200 -0.422 0.000 1.091 143 S HN 0.144 nan 8.310 nan 0.000 0.453 144 I N 2.719 122.740 120.570 -0.915 0.000 3.291 144 I HA 0.328 4.405 4.170 -0.155 0.000 0.279 144 I C 0.844 176.619 176.117 -0.570 0.000 1.294 144 I CA 0.831 61.681 61.300 -0.751 0.000 1.428 144 I CB -0.305 37.220 38.000 -0.791 0.000 1.070 144 I HN 0.589 nan 8.210 nan 0.000 0.478 145 K N 1.116 121.262 120.400 -0.424 0.000 2.273 145 K HA 0.248 4.475 4.320 -0.155 0.000 0.287 145 K C -0.007 176.538 176.600 -0.092 0.000 1.089 145 K CA -0.215 55.988 56.287 -0.140 0.000 0.909 145 K CB 0.403 32.880 32.500 -0.039 0.000 1.123 145 K HN 0.131 nan 8.250 nan 0.000 0.473 146 S N 2.154 117.845 115.700 -0.016 0.000 2.558 146 S HA -0.054 4.324 4.470 -0.155 0.000 0.287 146 S C 1.385 175.992 174.600 0.012 0.000 1.321 146 S CA -0.770 57.432 58.200 0.003 0.000 1.048 146 S CB 1.315 64.555 63.200 0.067 0.000 0.844 146 S HN 0.479 nan 8.310 nan 0.000 0.512 147 V N 1.552 121.476 119.914 0.016 0.000 2.719 147 V HA 0.060 4.087 4.120 -0.155 0.000 0.252 147 V C 0.775 176.888 176.094 0.031 0.000 1.065 147 V CA 1.091 63.407 62.300 0.027 0.000 1.086 147 V CB -0.780 31.066 31.823 0.038 0.000 0.700 147 V HN 0.832 nan 8.190 nan 0.000 0.467 148 N N -0.457 118.265 118.700 0.038 0.000 2.446 148 N HA 0.376 5.023 4.740 -0.155 0.000 0.272 148 N C -0.846 174.696 175.510 0.055 0.000 1.127 148 N CA 0.190 53.264 53.050 0.040 0.000 0.896 148 N CB 2.261 40.772 38.487 0.039 0.000 1.658 148 N HN 0.234 nan 8.380 nan 0.000 0.483 149 T N -0.841 113.748 114.554 0.059 0.000 2.841 149 T HA 0.642 4.899 4.350 -0.155 0.000 0.296 149 T C -1.190 173.573 174.700 0.105 0.000 1.166 149 T CA -0.793 61.366 62.100 0.099 0.000 1.007 149 T CB 2.308 71.219 68.868 0.072 0.000 1.253 149 T HN 0.330 nan 8.240 nan 0.000 0.511 150 K N 0.988 121.485 120.400 0.163 0.000 2.553 150 K HA 0.450 4.677 4.320 -0.155 0.000 0.250 150 K C -0.683 176.074 176.600 0.261 0.000 0.953 150 K CA -0.460 55.926 56.287 0.165 0.000 0.800 150 K CB 2.483 35.065 32.500 0.136 0.000 1.243 150 K HN 0.808 nan 8.250 nan 0.000 0.435 151 S N 2.096 117.934 115.700 0.230 0.000 2.568 151 S HA 0.167 4.544 4.470 -0.155 0.000 0.282 151 S C -0.656 174.167 174.600 0.372 0.000 1.338 151 S CA -0.007 58.359 58.200 0.277 0.000 1.045 151 S CB 0.175 63.475 63.200 0.167 0.000 0.873 151 S HN 0.542 nan 8.310 nan 0.000 0.516 152 W N 3.555 124.962 121.300 0.178 0.000 3.097 152 W HA 0.449 5.018 4.660 -0.151 0.000 0.335 152 W C -1.738 174.894 176.519 0.187 0.000 1.114 152 W CA -0.817 56.645 57.345 0.195 0.000 1.231 152 W CB 0.773 30.378 29.460 0.242 0.000 1.388 152 W HN 0.425 nan 8.180 nan 0.000 0.485 153 N N 6.108 124.741 118.700 -0.112 0.000 2.437 153 N HA 0.177 4.824 4.740 -0.155 0.000 0.243 153 N C -0.712 174.506 175.510 -0.487 0.000 1.041 153 N CA -0.461 52.417 53.050 -0.286 0.000 0.940 153 N CB 1.467 39.903 38.487 -0.085 0.000 1.133 153 N HN 0.609 nan 8.380 nan 0.000 0.506 154 L N 2.474 123.230 121.223 -0.779 0.000 2.499 154 L HA -0.026 4.221 4.340 -0.155 0.000 0.273 154 L C 0.168 176.859 176.870 -0.297 0.000 1.195 154 L CA 0.617 55.105 54.840 -0.587 0.000 0.882 154 L CB 0.240 41.968 42.059 -0.552 0.000 1.133 154 L HN 0.395 nan 8.230 nan 0.000 0.483 155 Q N 5.113 124.735 119.800 -0.297 0.000 2.431 155 Q HA 0.212 4.459 4.340 -0.155 0.000 0.249 155 Q C -0.415 175.460 176.000 -0.208 0.000 1.025 155 Q CA -0.234 55.318 55.803 -0.418 0.000 0.835 155 Q CB 0.484 28.687 28.738 -0.891 0.000 1.207 155 Q HN 0.707 nan 8.270 nan 0.000 0.490 156 N N 1.296 119.912 118.700 -0.140 0.000 2.374 156 N HA -0.066 4.581 4.740 -0.155 0.000 0.269 156 N C 0.855 176.322 175.510 -0.073 0.000 1.310 156 N CA 0.831 53.833 53.050 -0.080 0.000 0.877 156 N CB 0.204 38.646 38.487 -0.074 0.000 1.096 156 N HN 0.916 nan 8.380 nan 0.000 0.484 157 G N 1.945 110.717 108.800 -0.046 0.000 2.184 157 G HA2 -0.262 3.605 3.960 -0.155 0.000 0.264 157 G HA3 -0.262 3.605 3.960 -0.155 0.000 0.264 157 G C 0.026 174.896 174.900 -0.049 0.000 0.975 157 G CA -0.020 45.054 45.100 -0.043 0.000 0.642 157 G HN 0.629 nan 8.290 nan 0.000 0.536 158 E N 0.303 120.468 120.200 -0.059 0.000 2.313 158 E HA 0.404 4.661 4.350 -0.155 0.000 0.272 158 E C 0.591 177.197 176.600 0.011 0.000 1.038 158 E CA -0.676 55.704 56.400 -0.033 0.000 0.863 158 E CB 0.636 30.269 29.700 -0.111 0.000 1.060 158 E HN 0.362 nan 8.360 nan 0.000 0.402 159 R N 0.736 121.240 120.500 0.006 0.000 2.340 159 R HA 0.342 4.589 4.340 -0.155 0.000 0.300 159 R C -0.350 175.910 176.300 -0.067 0.000 1.069 159 R CA -0.189 55.871 56.100 -0.066 0.000 0.984 159 R CB 1.032 31.309 30.300 -0.039 0.000 1.003 159 R HN 0.356 nan 8.270 nan 0.000 0.459 160 A N 3.534 126.146 122.820 -0.346 0.000 2.317 160 A HA 0.371 4.598 4.320 -0.155 0.000 0.327 160 A C -0.679 176.714 177.584 -0.320 0.000 1.178 160 A CA -0.830 50.893 52.037 -0.524 0.000 0.817 160 A CB 0.739 19.167 19.000 -0.954 0.000 1.189 160 A HN 0.867 nan 8.150 nan 0.000 0.489 161 N N 0.428 118.969 118.700 -0.266 0.000 2.408 161 N HA 0.537 5.184 4.740 -0.155 0.000 0.280 161 N C -1.181 174.155 175.510 -0.290 0.000 1.002 161 N CA -0.502 52.421 53.050 -0.211 0.000 0.907 161 N CB 2.106 40.504 38.487 -0.149 0.000 1.161 161 N HN 0.361 nan 8.380 nan 0.000 0.488 162 V N 2.335 121.977 119.914 -0.454 0.000 2.555 162 V HA 0.488 4.515 4.120 -0.155 0.000 0.302 162 V C -0.359 175.402 176.094 -0.556 0.000 1.038 162 V CA -0.728 61.221 62.300 -0.585 0.000 0.887 162 V CB 1.951 33.151 31.823 -1.038 0.000 0.991 162 V HN 0.307 nan 8.190 nan 0.000 0.434 163 V N 5.787 125.509 119.914 -0.320 0.000 2.483 163 V HA 0.550 4.577 4.120 -0.155 0.000 0.297 163 V C -0.496 175.512 176.094 -0.144 0.000 1.027 163 V CA -0.340 61.826 62.300 -0.223 0.000 0.855 163 V CB 1.828 33.564 31.823 -0.144 0.000 0.995 163 V HN 0.690 nan 8.190 nan 0.000 0.424 164 I N 4.042 124.546 120.570 -0.111 0.000 2.436 164 I HA 0.832 4.909 4.170 -0.155 0.000 0.289 164 I C 0.053 176.152 176.117 -0.030 0.000 1.010 164 I CA -0.535 60.752 61.300 -0.021 0.000 1.098 164 I CB 1.973 39.995 38.000 0.037 0.000 1.266 164 I HN 0.691 nan 8.210 nan 0.000 0.434 165 A N 6.086 128.859 122.820 -0.079 0.000 2.393 165 A HA 0.767 4.994 4.320 -0.155 0.000 0.306 165 A C -1.621 175.804 177.584 -0.266 0.000 1.050 165 A CA -0.395 51.528 52.037 -0.191 0.000 0.724 165 A CB 1.479 20.397 19.000 -0.137 0.000 1.248 165 A HN 0.570 nan 8.150 nan 0.000 0.424 166 F N 2.258 121.767 119.950 -0.734 0.000 2.467 166 F HA 0.505 4.925 4.527 -0.178 0.000 0.336 166 F C -0.111 175.473 175.800 -0.361 0.000 1.123 166 F CA -0.624 57.007 58.000 -0.615 0.000 0.964 166 F CB 1.563 39.948 39.000 -1.025 0.000 1.136 166 F HN 0.637 nan 8.300 nan 0.000 0.447 167 N N 4.728 122.873 118.700 -0.926 0.000 2.501 167 N HA 0.434 5.081 4.740 -0.155 0.000 0.245 167 N C 0.464 175.453 175.510 -0.867 0.000 0.974 167 N CA 0.037 52.704 53.050 -0.638 0.000 0.941 167 N CB 1.540 39.792 38.487 -0.391 0.000 1.122 167 N HN 0.826 nan 8.380 nan 0.000 0.507 168 A N 3.305 125.813 122.820 -0.520 0.000 2.067 168 A HA -0.056 4.171 4.320 -0.155 0.000 0.219 168 A C 2.016 179.499 177.584 -0.168 0.000 1.158 168 A CA 1.495 53.381 52.037 -0.253 0.000 0.661 168 A CB -0.369 18.696 19.000 0.109 0.000 0.801 168 A HN 0.756 nan 8.150 nan 0.000 0.452 169 A N -1.998 120.721 122.820 -0.168 0.000 2.066 169 A HA 0.066 4.293 4.320 -0.155 0.000 0.218 169 A C 2.050 179.561 177.584 -0.121 0.000 1.157 169 A CA 1.956 53.929 52.037 -0.106 0.000 0.670 169 A CB -0.376 18.570 19.000 -0.090 0.000 0.804 169 A HN 0.355 nan 8.150 nan 0.000 0.453 170 T N -1.519 112.918 114.554 -0.195 0.000 2.959 170 T HA 0.115 4.372 4.350 -0.155 0.000 0.254 170 T C 0.403 174.990 174.700 -0.189 0.000 1.003 170 T CA 0.358 62.355 62.100 -0.171 0.000 0.950 170 T CB -0.039 68.722 68.868 -0.178 0.000 1.090 170 T HN 0.472 nan 8.240 nan 0.000 0.503 171 N N 0.822 119.331 118.700 -0.318 0.000 2.753 171 N HA -0.124 4.523 4.740 -0.155 0.000 0.251 171 N C -0.495 174.911 175.510 -0.173 0.000 1.097 171 N CA 0.386 53.300 53.050 -0.227 0.000 0.786 171 N CB -1.626 36.875 38.487 0.024 0.000 1.137 171 N HN 0.282 nan 8.380 nan 0.000 0.566 172 V N 1.604 121.327 119.914 -0.318 0.000 2.432 172 V HA 0.301 4.328 4.120 -0.155 0.000 0.275 172 V C 0.744 176.755 176.094 -0.139 0.000 1.043 172 V CA -0.554 61.652 62.300 -0.157 0.000 0.925 172 V CB 2.046 33.785 31.823 -0.140 0.000 0.985 172 V HN 0.142 nan 8.190 nan 0.000 0.466 173 L N 5.227 126.498 121.223 0.080 0.000 2.282 173 L HA 0.561 4.808 4.340 -0.155 0.000 0.288 173 L C -0.206 176.694 176.870 0.049 0.000 1.033 173 L CA 0.163 55.094 54.840 0.152 0.000 0.807 173 L CB 1.718 43.936 42.059 0.265 0.000 1.209 173 L HN 0.681 nan 8.230 nan 0.000 0.423 174 T N 4.271 118.828 114.554 0.005 0.000 2.807 174 T HA 0.576 4.833 4.350 -0.155 0.000 0.279 174 T C -0.428 174.276 174.700 0.007 0.000 0.993 174 T CA -0.343 61.753 62.100 -0.006 0.000 0.970 174 T CB 2.063 70.907 68.868 -0.040 0.000 0.950 174 T HN 0.351 nan 8.240 nan 0.000 0.441 175 V N 2.946 122.869 119.914 0.016 0.000 2.604 175 V HA 0.717 4.744 4.120 -0.155 0.000 0.305 175 V C -0.148 175.952 176.094 0.010 0.000 1.043 175 V CA -0.712 61.603 62.300 0.025 0.000 0.888 175 V CB 2.245 34.092 31.823 0.039 0.000 0.995 175 V HN 0.977 nan 8.190 nan 0.000 0.429 176 T N 5.315 119.863 114.554 -0.009 0.000 2.921 176 T HA 0.600 4.857 4.350 -0.155 0.000 0.297 176 T C -1.002 173.669 174.700 -0.048 0.000 1.013 176 T CA -0.302 61.785 62.100 -0.022 0.000 0.990 176 T CB 1.578 70.422 68.868 -0.040 0.000 1.023 176 T HN 0.597 nan 8.240 nan 0.000 0.447 177 L N 2.709 123.907 121.223 -0.041 0.000 2.365 177 L HA 0.851 5.099 4.340 -0.155 0.000 0.273 177 L C -0.932 175.852 176.870 -0.144 0.000 1.000 177 L CA -0.178 54.589 54.840 -0.122 0.000 0.819 177 L CB 1.874 43.863 42.059 -0.118 0.000 1.284 177 L HN 0.608 nan 8.230 nan 0.000 0.418 178 T N 2.777 117.196 114.554 -0.224 0.000 2.916 178 T HA 0.496 4.753 4.350 -0.155 0.000 0.298 178 T C -1.471 173.091 174.700 -0.230 0.000 1.031 178 T CA -0.273 61.734 62.100 -0.155 0.000 0.993 178 T CB 1.014 69.830 68.868 -0.087 0.000 1.045 178 T HN 0.294 nan 8.240 nan 0.000 0.454 179 Y N 2.465 122.777 120.300 0.020 0.000 2.387 179 Y HA 0.365 4.823 4.550 -0.153 0.000 0.336 179 Y C -1.500 174.399 175.900 -0.001 0.000 1.067 179 Y CA -2.163 55.939 58.100 0.004 0.000 1.114 179 Y CB 1.083 39.561 38.460 0.030 0.000 1.208 179 Y HN 0.473 nan 8.280 nan 0.000 0.458 180 P HA -0.142 nan 4.420 nan 0.000 0.216 180 P C -0.192 177.151 177.300 0.072 0.000 1.153 180 P CA 1.617 64.764 63.100 0.079 0.000 0.858 180 P CB 0.390 32.125 31.700 0.059 0.000 0.789 181 N N 0.000 118.746 118.700 0.077 0.000 1.763 181 N HA 0.000 4.647 4.740 -0.155 0.000 0.220 181 N CA 0.000 53.074 53.050 0.040 0.000 0.885 181 N CB 0.000 38.487 38.487 -0.001 0.000 1.341 181 N HN 0.000 nan 8.380 nan 0.000 0.667