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 2x2d_1_D DATA FIRST_RESID 1 DATA SEQUENCE PIVQNLQGQM VHQAISPRTL NAWVKVVEEK AFSPEVIPMF SALSEGATPQ DATA SEQUENCE DLNTMLNTVG GHQAAMQMLK ETINEEAAEW DRLHPVHAGP IAPGQMREPR DATA SEQUENCE GSDIAGTTST LQEQIGWMTH NPPIPVGEIY KRWIILGLNK IVRMYS 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.258 177.300 -0.071 0.000 1.155 1 P CA 0.000 63.060 63.100 -0.067 0.000 0.800 1 P CB 0.000 31.645 31.700 -0.092 0.000 0.726 2 I N 1.227 121.789 120.570 -0.013 0.000 2.359 2 I HA 0.586 4.760 4.170 0.005 0.000 0.294 2 I C 0.709 176.811 176.117 -0.025 0.000 0.987 2 I CA -0.757 60.545 61.300 0.004 0.000 1.225 2 I CB 1.312 39.333 38.000 0.034 0.000 1.366 2 I HN 0.411 nan 8.210 nan 0.000 0.466 3 V N 3.257 123.154 119.914 -0.029 0.000 3.188 3 V HA 0.558 4.681 4.120 0.005 0.000 0.305 3 V C -0.749 175.332 176.094 -0.021 0.000 1.232 3 V CA -0.958 61.323 62.300 -0.033 0.000 1.043 3 V CB 2.017 33.810 31.823 -0.051 0.000 1.068 3 V HN 0.797 nan 8.190 nan 0.000 0.439 4 Q N 2.061 121.849 119.800 -0.020 0.000 2.235 4 Q HA 0.442 4.785 4.340 0.005 0.000 0.250 4 Q C -0.556 175.434 176.000 -0.016 0.000 0.909 4 Q CA -0.584 55.210 55.803 -0.014 0.000 0.910 4 Q CB 1.460 30.190 28.738 -0.013 0.000 1.223 4 Q HN 1.021 nan 8.270 nan 0.000 0.432 5 N N 2.507 121.199 118.700 -0.013 0.000 2.491 5 N HA 0.136 4.879 4.740 0.005 0.000 0.279 5 N C 0.747 176.250 175.510 -0.011 0.000 1.236 5 N CA -0.501 52.541 53.050 -0.013 0.000 0.982 5 N CB 0.312 38.793 38.487 -0.010 0.000 1.194 5 N HN 0.689 nan 8.380 nan 0.000 0.582 6 L N -1.191 120.026 121.223 -0.011 0.000 2.187 6 L HA -0.171 4.172 4.340 0.005 0.000 0.213 6 L C 1.265 178.130 176.870 -0.008 0.000 1.100 6 L CA 1.435 56.269 54.840 -0.010 0.000 0.765 6 L CB -0.448 41.605 42.059 -0.009 0.000 0.904 6 L HN 0.545 nan 8.230 nan 0.000 0.437 7 Q N -0.890 118.905 119.800 -0.008 0.000 2.360 7 Q HA 0.159 4.502 4.340 0.005 0.000 0.202 7 Q C 1.481 177.476 176.000 -0.008 0.000 0.915 7 Q CA 0.791 56.589 55.803 -0.007 0.000 0.943 7 Q CB 0.806 29.540 28.738 -0.007 0.000 1.064 7 Q HN 0.470 nan 8.270 nan 0.000 0.511 8 G N -0.800 107.995 108.800 -0.008 0.000 2.491 8 G HA2 -0.222 3.741 3.960 0.005 0.000 0.203 8 G HA3 -0.222 3.741 3.960 0.005 0.000 0.203 8 G C 0.102 174.997 174.900 -0.008 0.000 1.052 8 G CA -0.163 44.932 45.100 -0.008 0.000 0.675 8 G HN 0.295 nan 8.290 nan 0.000 0.504 9 Q N 1.624 121.419 119.800 -0.007 0.000 2.396 9 Q HA 0.670 5.013 4.340 0.005 0.000 0.221 9 Q C 0.143 176.142 176.000 -0.003 0.000 1.025 9 Q CA -0.315 55.485 55.803 -0.005 0.000 0.946 9 Q CB 0.657 29.392 28.738 -0.004 0.000 1.224 9 Q HN 0.298 nan 8.270 nan 0.000 0.539 10 M N 1.689 121.290 119.600 0.001 0.000 2.216 10 M HA 0.387 4.870 4.480 0.005 0.000 0.356 10 M C -0.121 176.187 176.300 0.014 0.000 1.205 10 M CA -0.673 54.631 55.300 0.006 0.000 1.122 10 M CB 0.801 33.408 32.600 0.012 0.000 1.571 10 M HN 0.635 nan 8.290 nan 0.000 0.464 11 V N -0.425 119.498 119.914 0.015 0.000 3.049 11 V HA 0.508 4.631 4.120 0.005 0.000 0.309 11 V C -0.376 175.744 176.094 0.044 0.000 1.148 11 V CA -0.988 61.331 62.300 0.032 0.000 0.990 11 V CB 2.058 33.890 31.823 0.016 0.000 1.039 11 V HN 0.917 nan 8.190 nan 0.000 0.430 12 H N 2.276 121.337 119.070 -0.016 0.000 2.764 12 H HA 0.417 4.976 4.556 0.005 0.000 0.341 12 H C -0.751 174.568 175.328 -0.015 0.000 1.072 12 H CA 0.397 56.436 56.048 -0.016 0.000 1.444 12 H CB 1.293 31.044 29.762 -0.018 0.000 1.458 12 H HN 0.851 nan 8.280 nan 0.000 0.572 13 Q N 2.081 121.443 119.800 -0.730 0.000 2.394 13 Q HA 0.538 4.881 4.340 0.005 0.000 0.273 13 Q C -1.068 174.469 176.000 -0.772 0.000 1.089 13 Q CA -1.064 54.411 55.803 -0.547 0.000 0.812 13 Q CB 2.195 30.769 28.738 -0.273 0.000 1.353 13 Q HN 0.812 nan 8.270 nan 0.000 0.438 14 A N 2.376 124.987 122.820 -0.348 0.000 2.386 14 A HA 0.269 4.592 4.320 0.005 0.000 0.248 14 A C -0.086 177.439 177.584 -0.099 0.000 1.082 14 A CA -0.330 51.634 52.037 -0.122 0.000 0.789 14 A CB 0.106 19.109 19.000 0.004 0.000 1.025 14 A HN 0.855 nan 8.150 nan 0.000 0.490 15 I N 1.440 121.991 120.570 -0.032 0.000 2.815 15 I HA 0.054 4.227 4.170 0.005 0.000 0.291 15 I C 0.957 177.061 176.117 -0.022 0.000 1.209 15 I CA 0.475 61.758 61.300 -0.028 0.000 1.431 15 I CB 0.745 38.747 38.000 0.002 0.000 1.351 15 I HN 0.627 nan 8.210 nan 0.000 0.585 16 S N 8.479 124.162 115.700 -0.028 0.000 2.528 16 S HA 0.326 4.799 4.470 0.005 0.000 0.277 16 S C -1.132 173.470 174.600 0.004 0.000 1.297 16 S CA -1.274 56.916 58.200 -0.017 0.000 1.052 16 S CB 0.964 64.150 63.200 -0.023 0.000 0.917 16 S HN 0.579 nan 8.310 nan 0.000 0.492 17 P HA -0.122 nan 4.420 nan 0.000 0.219 17 P C 0.897 178.214 177.300 0.027 0.000 1.146 17 P CA 1.027 64.141 63.100 0.023 0.000 0.808 17 P CB 0.142 31.854 31.700 0.020 0.000 0.779 18 R N -0.762 119.749 120.500 0.017 0.000 2.090 18 R HA -0.002 4.341 4.340 0.005 0.000 0.228 18 R C 2.503 178.821 176.300 0.029 0.000 1.110 18 R CA 1.541 57.652 56.100 0.019 0.000 0.973 18 R CB -1.087 29.218 30.300 0.008 0.000 0.869 18 R HN 0.154 nan 8.270 nan 0.000 0.440 19 T N 1.520 116.087 114.554 0.021 0.000 2.652 19 T HA -0.128 4.225 4.350 0.005 0.000 0.267 19 T C 1.808 176.557 174.700 0.082 0.000 1.039 19 T CA 1.133 63.249 62.100 0.026 0.000 1.153 19 T CB -0.194 68.663 68.868 -0.018 0.000 0.863 19 T HN 0.106 nan 8.240 nan 0.000 0.428 20 L N 1.092 122.365 121.223 0.082 0.000 2.012 20 L HA -0.165 4.178 4.340 0.005 0.000 0.210 20 L C 2.759 179.728 176.870 0.165 0.000 1.073 20 L CA 1.190 56.117 54.840 0.145 0.000 0.748 20 L CB -0.507 41.616 42.059 0.107 0.000 0.891 20 L HN 0.264 nan 8.230 nan 0.000 0.431 21 N N -0.207 118.552 118.700 0.097 0.000 2.166 21 N HA -0.151 4.592 4.740 0.005 0.000 0.186 21 N C 1.794 177.342 175.510 0.064 0.000 1.019 21 N CA 1.448 54.538 53.050 0.067 0.000 0.856 21 N CB -0.026 38.484 38.487 0.039 0.000 0.993 21 N HN 0.333 nan 8.380 nan 0.000 0.426 22 A N 1.244 124.113 122.820 0.082 0.000 1.883 22 A HA -0.185 4.138 4.320 0.005 0.000 0.217 22 A C 2.161 179.824 177.584 0.133 0.000 1.186 22 A CA 1.274 53.360 52.037 0.081 0.000 0.624 22 A CB -1.300 17.747 19.000 0.078 0.000 0.822 22 A HN 0.656 nan 8.150 nan 0.000 0.444 23 W N 0.690 121.985 121.300 -0.007 0.000 2.333 23 W HA -0.206 4.457 4.660 0.006 0.000 0.316 23 W C 1.842 178.358 176.519 -0.006 0.000 1.215 23 W CA 2.091 59.441 57.345 0.010 0.000 1.278 23 W CB -0.412 29.075 29.460 0.044 0.000 1.154 23 W HN 0.195 nan 8.180 nan 0.000 0.486 24 V N 2.083 121.936 119.914 -0.102 0.000 2.278 24 V HA -0.373 3.751 4.120 0.005 0.000 0.251 24 V C 2.615 178.573 176.094 -0.226 0.000 1.062 24 V CA 2.368 64.544 62.300 -0.208 0.000 1.038 24 V CB -0.793 31.004 31.823 -0.045 0.000 0.646 24 V HN 0.117 nan 8.190 nan 0.000 0.447 25 K N -0.610 119.711 120.400 -0.132 0.000 2.103 25 K HA -0.027 4.296 4.320 0.005 0.000 0.204 25 K C 2.091 178.590 176.600 -0.167 0.000 1.052 25 K CA 0.950 57.166 56.287 -0.118 0.000 0.945 25 K CB -0.621 31.845 32.500 -0.056 0.000 0.722 25 K HN 0.415 nan 8.250 nan 0.000 0.443 26 V N 1.518 121.317 119.914 -0.191 0.000 2.287 26 V HA -0.219 3.904 4.120 0.005 0.000 0.248 26 V C 2.498 178.345 176.094 -0.412 0.000 1.053 26 V CA 1.524 63.686 62.300 -0.230 0.000 1.027 26 V CB -0.444 31.299 31.823 -0.134 0.000 0.646 26 V HN -0.028 nan 8.190 nan 0.000 0.447 27 V N -0.303 119.218 119.914 -0.655 0.000 2.407 27 V HA -0.269 3.854 4.120 0.005 0.000 0.248 27 V C 2.331 178.134 176.094 -0.485 0.000 1.055 27 V CA 2.040 63.855 62.300 -0.809 0.000 1.049 27 V CB -0.760 30.460 31.823 -1.006 0.000 0.662 27 V HN 0.612 nan 8.190 nan 0.000 0.455 28 E N 0.161 120.175 120.200 -0.309 0.000 2.051 28 E HA -0.271 4.082 4.350 0.005 0.000 0.192 28 E C 2.261 178.781 176.600 -0.132 0.000 0.991 28 E CA 1.548 57.850 56.400 -0.164 0.000 0.799 28 E CB -0.079 29.552 29.700 -0.115 0.000 0.748 28 E HN 0.723 nan 8.360 nan 0.000 0.449 29 E N 0.840 120.952 120.200 -0.147 0.000 2.072 29 E HA -0.125 4.228 4.350 0.005 0.000 0.190 29 E C 1.542 178.069 176.600 -0.121 0.000 0.982 29 E CA 1.179 57.514 56.400 -0.108 0.000 0.803 29 E CB 0.283 29.931 29.700 -0.088 0.000 0.755 29 E HN -0.098 nan 8.360 nan 0.000 0.453 30 K N -0.219 120.063 120.400 -0.198 0.000 2.360 30 K HA 0.352 4.676 4.320 0.005 0.000 0.196 30 K C 0.777 177.202 176.600 -0.292 0.000 1.049 30 K CA 0.426 56.593 56.287 -0.199 0.000 1.049 30 K CB 0.753 33.133 32.500 -0.200 0.000 0.881 30 K HN 0.230 nan 8.250 nan 0.000 0.542 31 A N 1.331 123.883 122.820 -0.447 0.000 5.581 31 A HA -0.282 4.041 4.320 0.005 0.000 0.286 31 A C -0.002 176.852 177.584 -1.217 0.000 2.048 31 A CA 1.180 52.774 52.037 -0.739 0.000 0.715 31 A CB -1.664 17.228 19.000 -0.179 0.000 1.192 31 A HN 0.216 nan 8.150 nan 0.000 0.364 32 F N 1.782 121.075 119.950 -1.095 0.000 2.942 32 F HA 0.407 4.937 4.527 0.004 0.000 0.324 32 F C 1.343 176.902 175.800 -0.401 0.000 1.265 32 F CA 0.467 57.959 58.000 -0.845 0.000 1.255 32 F CB 0.249 38.637 39.000 -1.019 0.000 1.048 32 F HN 0.681 nan 8.300 nan 0.000 0.512 33 S N -0.656 114.967 115.700 -0.129 0.000 2.584 33 S HA 0.137 4.610 4.470 0.005 0.000 0.270 33 S C -1.611 173.011 174.600 0.036 0.000 1.346 33 S CA -1.008 57.206 58.200 0.023 0.000 1.018 33 S CB 0.757 63.963 63.200 0.010 0.000 0.899 33 S HN 0.041 nan 8.310 nan 0.000 0.542 34 P HA -0.174 nan 4.420 nan 0.000 0.218 34 P C 0.913 178.249 177.300 0.061 0.000 1.152 34 P CA 1.526 64.664 63.100 0.064 0.000 0.857 34 P CB -0.101 31.633 31.700 0.056 0.000 0.787 35 E N -1.070 119.155 120.200 0.043 0.000 2.268 35 E HA -0.087 4.266 4.350 0.005 0.000 0.195 35 E C 1.906 178.546 176.600 0.067 0.000 0.995 35 E CA 0.385 56.811 56.400 0.043 0.000 0.836 35 E CB -1.109 28.604 29.700 0.021 0.000 0.763 35 E HN 0.075 nan 8.360 nan 0.000 0.491 36 V N 0.597 120.552 119.914 0.068 0.000 2.626 36 V HA -0.182 3.942 4.120 0.005 0.000 0.252 36 V C 1.670 177.930 176.094 0.277 0.000 1.067 36 V CA 1.182 63.572 62.300 0.149 0.000 1.081 36 V CB -0.195 31.660 31.823 0.052 0.000 0.686 36 V HN 0.284 nan 8.190 nan 0.000 0.468 37 I N 1.128 121.813 120.570 0.192 0.000 2.202 37 I HA -0.087 4.086 4.170 0.005 0.000 0.242 37 I C -0.026 176.199 176.117 0.180 0.000 1.091 37 I CA 1.474 62.883 61.300 0.182 0.000 1.368 37 I CB -1.614 36.453 38.000 0.112 0.000 1.058 37 I HN 0.365 nan 8.210 nan 0.000 0.410 38 P HA -0.135 nan 4.420 nan 0.000 0.219 38 P C 1.851 179.215 177.300 0.106 0.000 1.150 38 P CA 1.393 64.552 63.100 0.098 0.000 0.814 38 P CB -0.115 31.625 31.700 0.067 0.000 0.787 39 M N -1.226 118.465 119.600 0.152 0.000 2.080 39 M HA -0.149 4.335 4.480 0.005 0.000 0.260 39 M C 2.184 178.579 176.300 0.159 0.000 1.068 39 M CA 1.616 57.020 55.300 0.173 0.000 1.109 39 M CB -1.846 30.903 32.600 0.248 0.000 1.342 39 M HN -0.083 nan 8.290 nan 0.000 0.405 40 F N 0.690 120.675 119.950 0.058 0.000 2.126 40 F HA -0.243 4.287 4.527 0.004 0.000 0.299 40 F C 2.845 178.514 175.800 -0.219 0.000 1.096 40 F CA 2.065 59.902 58.000 -0.272 0.000 1.255 40 F CB -0.456 38.322 39.000 -0.370 0.000 0.997 40 F HN 0.224 nan 8.300 nan 0.000 0.479 41 S N 0.118 115.803 115.700 -0.026 0.000 2.368 41 S HA -0.104 4.369 4.470 0.005 0.000 0.224 41 S C 2.295 176.788 174.600 -0.177 0.000 1.029 41 S CA 1.064 59.204 58.200 -0.101 0.000 0.988 41 S CB -0.814 62.410 63.200 0.039 0.000 0.838 41 S HN 0.480 nan 8.310 nan 0.000 0.462 42 A N 1.468 124.224 122.820 -0.107 0.000 1.902 42 A HA 0.130 4.453 4.320 0.005 0.000 0.217 42 A C 2.173 179.664 177.584 -0.154 0.000 1.181 42 A CA 1.368 53.346 52.037 -0.098 0.000 0.623 42 A CB -0.788 18.187 19.000 -0.042 0.000 0.818 42 A HN 0.592 nan 8.150 nan 0.000 0.443 43 L N 0.459 121.555 121.223 -0.213 0.000 2.552 43 L HA -0.033 4.310 4.340 0.005 0.000 0.227 43 L C 1.611 178.272 176.870 -0.349 0.000 1.146 43 L CA 1.000 55.701 54.840 -0.232 0.000 0.858 43 L CB -0.042 41.898 42.059 -0.197 0.000 0.969 43 L HN 0.534 nan 8.230 nan 0.000 0.451 44 S N -2.661 112.757 115.700 -0.470 0.000 2.601 44 S HA 0.186 4.659 4.470 0.005 0.000 0.244 44 S C 0.312 174.738 174.600 -0.290 0.000 1.001 44 S CA -0.652 57.249 58.200 -0.498 0.000 0.984 44 S CB -0.043 62.608 63.200 -0.914 0.000 0.842 44 S HN 0.056 nan 8.310 nan 0.000 0.474 45 E N 1.899 121.976 120.200 -0.206 0.000 2.415 45 E HA 0.331 4.684 4.350 0.005 0.000 0.260 45 E C 1.240 177.774 176.600 -0.109 0.000 1.016 45 E CA 0.954 57.273 56.400 -0.135 0.000 0.924 45 E CB 0.492 30.131 29.700 -0.101 0.000 0.961 45 E HN 0.630 nan 8.360 nan 0.000 0.459 46 G N 2.503 111.251 108.800 -0.087 0.000 2.162 46 G HA2 -0.320 3.643 3.960 0.005 0.000 0.260 46 G HA3 -0.320 3.643 3.960 0.005 0.000 0.260 46 G C 0.548 175.417 174.900 -0.052 0.000 0.976 46 G CA 0.237 45.302 45.100 -0.059 0.000 0.655 46 G HN 0.793 nan 8.290 nan 0.000 0.533 47 A N 0.536 123.308 122.820 -0.080 0.000 2.498 47 A HA 0.629 4.952 4.320 0.005 0.000 0.239 47 A C 1.135 178.713 177.584 -0.011 0.000 1.068 47 A CA 1.220 53.220 52.037 -0.061 0.000 0.766 47 A CB 0.142 19.069 19.000 -0.122 0.000 1.003 47 A HN 1.778 nan 8.150 nan 0.000 0.497 48 T N 0.322 114.897 114.554 0.036 0.000 2.816 48 T HA 0.434 4.788 4.350 0.005 0.000 0.282 48 T C -2.017 172.728 174.700 0.076 0.000 0.993 48 T CA -1.376 60.759 62.100 0.059 0.000 0.994 48 T CB 0.720 69.639 68.868 0.084 0.000 1.025 48 T HN 0.319 nan 8.240 nan 0.000 0.529 49 P HA -0.105 nan 4.420 nan 0.000 0.217 49 P C 1.747 179.128 177.300 0.135 0.000 1.150 49 P CA 0.953 64.139 63.100 0.144 0.000 0.832 49 P CB 0.013 31.674 31.700 -0.066 0.000 0.787 50 Q N 0.047 119.888 119.800 0.069 0.000 2.096 50 Q HA -0.213 4.130 4.340 0.005 0.000 0.204 50 Q C 1.463 177.516 176.000 0.088 0.000 0.982 50 Q CA 1.746 57.590 55.803 0.068 0.000 0.850 50 Q CB -0.486 28.272 28.738 0.033 0.000 0.901 50 Q HN 0.194 nan 8.270 nan 0.000 0.422 51 D N 0.564 121.013 120.400 0.083 0.000 2.123 51 D HA -0.181 4.462 4.640 0.005 0.000 0.196 51 D C 2.082 178.411 176.300 0.048 0.000 0.992 51 D CA 1.147 55.181 54.000 0.056 0.000 0.833 51 D CB -0.236 40.577 40.800 0.021 0.000 0.954 51 D HN 0.335 nan 8.370 nan 0.000 0.455 52 L N 0.910 122.180 121.223 0.078 0.000 2.046 52 L HA -0.155 4.188 4.340 0.005 0.000 0.208 52 L C 2.172 179.129 176.870 0.146 0.000 1.077 52 L CA 0.863 55.753 54.840 0.084 0.000 0.747 52 L CB -0.410 41.698 42.059 0.083 0.000 0.896 52 L HN -0.040 nan 8.230 nan 0.000 0.432 53 N N -0.580 118.247 118.700 0.212 0.000 2.188 53 N HA -0.134 4.609 4.740 0.005 0.000 0.184 53 N C 1.833 177.432 175.510 0.148 0.000 1.018 53 N CA 1.777 54.945 53.050 0.197 0.000 0.858 53 N CB -0.497 38.105 38.487 0.192 0.000 0.989 53 N HN 0.305 nan 8.380 nan 0.000 0.426 54 T N 1.677 116.304 114.554 0.122 0.000 2.699 54 T HA -0.119 4.234 4.350 0.005 0.000 0.268 54 T C 2.082 176.872 174.700 0.151 0.000 1.036 54 T CA 1.214 63.384 62.100 0.116 0.000 1.147 54 T CB -0.145 68.776 68.868 0.089 0.000 0.862 54 T HN 0.241 nan 8.240 nan 0.000 0.446 55 M N 0.329 120.010 119.600 0.135 0.000 2.132 55 M HA 0.028 4.512 4.480 0.005 0.000 0.263 55 M C 2.276 178.805 176.300 0.383 0.000 1.065 55 M CA 1.507 56.918 55.300 0.185 0.000 1.122 55 M CB -0.564 31.976 32.600 -0.100 0.000 1.365 55 M HN 0.175 nan 8.290 nan 0.000 0.411 56 L N 0.048 121.442 121.223 0.285 0.000 2.093 56 L HA -0.197 4.146 4.340 0.005 0.000 0.208 56 L C 1.688 178.715 176.870 0.261 0.000 1.085 56 L CA 0.871 55.892 54.840 0.301 0.000 0.755 56 L CB -0.836 41.322 42.059 0.165 0.000 0.904 56 L HN 0.359 nan 8.230 nan 0.000 0.435 57 N N -0.568 118.254 118.700 0.204 0.000 2.521 57 N HA -0.092 4.651 4.740 0.005 0.000 0.188 57 N C 1.746 177.352 175.510 0.160 0.000 1.146 57 N CA 1.295 54.442 53.050 0.161 0.000 0.893 57 N CB -0.205 38.358 38.487 0.125 0.000 0.975 57 N HN 0.425 nan 8.380 nan 0.000 0.451 58 T N -3.009 111.669 114.554 0.206 0.000 3.081 58 T HA 0.119 4.472 4.350 0.005 0.000 0.255 58 T C 0.747 175.531 174.700 0.140 0.000 1.113 58 T CA -0.116 62.087 62.100 0.172 0.000 1.082 58 T CB -0.155 68.835 68.868 0.203 0.000 0.939 58 T HN -0.219 nan 8.240 nan 0.000 0.506 59 V N 2.409 122.429 119.914 0.177 0.000 2.479 59 V HA 0.530 4.653 4.120 0.005 0.000 0.281 59 V C 1.195 177.364 176.094 0.125 0.000 1.031 59 V CA -0.424 61.951 62.300 0.125 0.000 1.038 59 V CB 0.360 32.324 31.823 0.235 0.000 0.981 59 V HN 0.585 nan 8.190 nan 0.000 0.478 60 G N 3.378 112.229 108.800 0.086 0.000 2.356 60 G HA2 0.594 4.557 3.960 0.005 0.000 0.298 60 G HA3 0.594 4.557 3.960 0.005 0.000 0.298 60 G C 0.400 175.363 174.900 0.106 0.000 1.145 60 G CA 0.441 45.589 45.100 0.080 0.000 0.850 60 G HN 1.425 nan 8.290 nan 0.000 0.487 61 G N 1.572 110.409 108.800 0.063 0.000 2.593 61 G HA2 -0.124 3.839 3.960 0.005 0.000 0.237 61 G HA3 -0.124 3.839 3.960 0.005 0.000 0.237 61 G C 0.336 175.293 174.900 0.096 0.000 1.312 61 G CA 0.043 45.134 45.100 -0.014 0.000 0.896 61 G HN 1.806 nan 8.290 nan 0.000 0.574 62 H N -1.039 118.122 119.070 0.152 0.000 2.655 62 H HA -0.183 4.376 4.556 0.006 0.000 0.313 62 H C 1.891 177.307 175.328 0.146 0.000 1.141 62 H CA 1.573 57.756 56.048 0.226 0.000 1.138 62 H CB -1.256 28.742 29.762 0.392 0.000 1.446 62 H HN 0.619 nan 8.280 nan 0.000 0.415 63 Q N 0.271 120.149 119.800 0.131 0.000 2.119 63 Q HA 0.036 4.380 4.340 0.005 0.000 0.201 63 Q C 2.586 178.634 176.000 0.081 0.000 0.972 63 Q CA 1.627 57.486 55.803 0.092 0.000 0.847 63 Q CB 0.028 28.797 28.738 0.052 0.000 0.903 63 Q HN 0.622 nan 8.270 nan 0.000 0.433 64 A N 0.760 123.631 122.820 0.085 0.000 1.865 64 A HA -0.177 4.146 4.320 0.005 0.000 0.217 64 A C 2.277 179.899 177.584 0.063 0.000 1.191 64 A CA 1.905 53.980 52.037 0.063 0.000 0.623 64 A CB -1.165 17.869 19.000 0.056 0.000 0.826 64 A HN 0.397 nan 8.150 nan 0.000 0.444 65 A N -1.111 121.779 122.820 0.116 0.000 1.902 65 A HA -0.139 4.184 4.320 0.005 0.000 0.217 65 A C 2.172 179.709 177.584 -0.079 0.000 1.181 65 A CA 2.093 54.156 52.037 0.043 0.000 0.623 65 A CB -0.486 18.582 19.000 0.113 0.000 0.818 65 A HN 0.431 nan 8.150 nan 0.000 0.443 66 M N -0.618 118.965 119.600 -0.028 0.000 2.175 66 M HA -0.112 4.371 4.480 0.005 0.000 0.264 66 M C 2.185 178.477 176.300 -0.013 0.000 1.063 66 M CA 1.164 56.444 55.300 -0.033 0.000 1.119 66 M CB -1.280 31.346 32.600 0.044 0.000 1.377 66 M HN 0.404 nan 8.290 nan 0.000 0.415 67 Q N -0.505 119.299 119.800 0.007 0.000 2.046 67 Q HA -0.112 4.231 4.340 0.005 0.000 0.200 67 Q C 2.094 178.089 176.000 -0.008 0.000 0.975 67 Q CA 1.355 57.162 55.803 0.007 0.000 0.836 67 Q CB -0.658 28.088 28.738 0.014 0.000 0.896 67 Q HN 0.555 nan 8.270 nan 0.000 0.428 68 M N 0.042 119.632 119.600 -0.017 0.000 2.082 68 M HA -0.232 4.251 4.480 0.005 0.000 0.258 68 M C 1.957 178.231 176.300 -0.043 0.000 1.069 68 M CA 1.348 56.632 55.300 -0.027 0.000 1.102 68 M CB -0.129 32.455 32.600 -0.027 0.000 1.336 68 M HN 0.231 nan 8.290 nan 0.000 0.404 69 L N 0.574 121.755 121.223 -0.071 0.000 2.017 69 L HA -0.221 4.122 4.340 0.005 0.000 0.208 69 L C 2.351 179.203 176.870 -0.031 0.000 1.073 69 L CA 2.026 56.816 54.840 -0.083 0.000 0.745 69 L CB -0.836 41.138 42.059 -0.142 0.000 0.894 69 L HN 0.319 nan 8.230 nan 0.000 0.432 70 K N -0.732 119.664 120.400 -0.008 0.000 2.063 70 K HA -0.271 4.052 4.320 0.005 0.000 0.208 70 K C 2.104 178.714 176.600 0.017 0.000 1.048 70 K CA 1.725 58.028 56.287 0.027 0.000 0.928 70 K CB -0.093 32.426 32.500 0.032 0.000 0.713 70 K HN 0.353 nan 8.250 nan 0.000 0.442 71 E N 0.289 120.488 120.200 -0.002 0.000 2.077 71 E HA -0.131 4.223 4.350 0.005 0.000 0.193 71 E C 1.627 178.210 176.600 -0.027 0.000 0.989 71 E CA 2.128 58.520 56.400 -0.013 0.000 0.800 71 E CB -0.405 29.286 29.700 -0.014 0.000 0.746 71 E HN 0.263 nan 8.360 nan 0.000 0.452 72 T N 0.590 115.127 114.554 -0.030 0.000 2.788 72 T HA -0.077 4.276 4.350 0.005 0.000 0.268 72 T C 1.880 176.548 174.700 -0.053 0.000 1.044 72 T CA 1.403 63.477 62.100 -0.043 0.000 1.139 72 T CB -0.251 68.595 68.868 -0.037 0.000 0.867 72 T HN 0.170 nan 8.240 nan 0.000 0.454 73 I N 1.313 121.886 120.570 0.005 0.000 2.315 73 I HA -0.151 4.022 4.170 0.005 0.000 0.248 73 I C 2.268 178.357 176.117 -0.048 0.000 1.117 73 I CA 1.165 62.511 61.300 0.076 0.000 1.404 73 I CB -0.397 37.748 38.000 0.243 0.000 1.071 73 I HN 0.328 nan 8.210 nan 0.000 0.419 74 N N 0.342 119.020 118.700 -0.037 0.000 2.142 74 N HA -0.169 4.574 4.740 0.005 0.000 0.186 74 N C 1.682 177.115 175.510 -0.128 0.000 1.023 74 N CA 0.853 53.866 53.050 -0.061 0.000 0.852 74 N CB 0.013 38.487 38.487 -0.022 0.000 0.998 74 N HN 0.355 nan 8.380 nan 0.000 0.424 75 E N 0.870 120.991 120.200 -0.130 0.000 2.085 75 E HA -0.182 4.171 4.350 0.005 0.000 0.194 75 E C 1.584 178.031 176.600 -0.254 0.000 0.994 75 E CA 0.878 57.190 56.400 -0.147 0.000 0.801 75 E CB 0.091 29.723 29.700 -0.113 0.000 0.743 75 E HN 0.321 nan 8.360 nan 0.000 0.453 76 E N 0.243 120.182 120.200 -0.436 0.000 2.152 76 E HA -0.111 4.242 4.350 0.005 0.000 0.192 76 E C 2.022 178.001 176.600 -1.035 0.000 0.983 76 E CA 0.824 56.734 56.400 -0.815 0.000 0.818 76 E CB -0.159 28.724 29.700 -1.361 0.000 0.758 76 E HN 0.235 nan 8.360 nan 0.000 0.467 77 A N 1.693 123.952 122.820 -0.935 0.000 1.877 77 A HA -0.117 4.206 4.320 0.005 0.000 0.216 77 A C 2.447 179.967 177.584 -0.107 0.000 1.186 77 A CA 2.178 53.924 52.037 -0.485 0.000 0.620 77 A CB -0.660 18.238 19.000 -0.170 0.000 0.822 77 A HN 0.269 nan 8.150 nan 0.000 0.443 78 A N -0.374 122.381 122.820 -0.108 0.000 1.902 78 A HA -0.168 4.155 4.320 0.005 0.000 0.217 78 A C 1.985 179.570 177.584 0.002 0.000 1.181 78 A CA 2.185 54.206 52.037 -0.027 0.000 0.623 78 A CB -0.534 18.438 19.000 -0.046 0.000 0.818 78 A HN 0.581 nan 8.150 nan 0.000 0.443 79 E N -0.697 119.477 120.200 -0.042 0.000 2.110 79 E HA -0.204 4.149 4.350 0.005 0.000 0.193 79 E C 1.814 178.476 176.600 0.104 0.000 0.988 79 E CA 1.362 57.758 56.400 -0.006 0.000 0.804 79 E CB -0.392 29.279 29.700 -0.048 0.000 0.745 79 E HN 0.723 nan 8.360 nan 0.000 0.458 80 W N 1.334 122.630 121.300 -0.007 0.000 2.338 80 W HA -0.204 4.458 4.660 0.003 0.000 0.304 80 W C 0.905 177.574 176.519 0.250 0.000 1.212 80 W CA 1.985 59.456 57.345 0.211 0.000 1.264 80 W CB -0.348 29.257 29.460 0.241 0.000 1.142 80 W HN 0.123 nan 8.180 nan 0.000 0.512 81 D N -0.221 120.381 120.400 0.336 0.000 2.117 81 D HA -0.178 4.465 4.640 0.005 0.000 0.198 81 D C 2.239 178.566 176.300 0.044 0.000 0.982 81 D CA 1.511 55.631 54.000 0.201 0.000 0.828 81 D CB -0.545 40.353 40.800 0.164 0.000 0.967 81 D HN 0.160 nan 8.370 nan 0.000 0.464 82 R N 0.140 120.648 120.500 0.014 0.000 2.105 82 R HA -0.058 4.285 4.340 0.005 0.000 0.239 82 R C 1.899 178.130 176.300 -0.115 0.000 1.135 82 R CA 0.913 56.987 56.100 -0.043 0.000 0.967 82 R CB -0.106 30.172 30.300 -0.037 0.000 0.861 82 R HN 0.217 nan 8.270 nan 0.000 0.442 83 L N -1.046 120.060 121.223 -0.195 0.000 2.567 83 L HA 0.089 4.432 4.340 0.005 0.000 0.225 83 L C -0.022 176.440 176.870 -0.681 0.000 1.119 83 L CA 0.189 54.784 54.840 -0.408 0.000 0.871 83 L CB 0.231 41.995 42.059 -0.491 0.000 1.036 83 L HN 0.180 nan 8.230 nan 0.000 0.459 84 H N 0.243 119.115 119.070 -0.331 0.000 2.448 84 H HA 0.248 4.807 4.556 0.004 0.000 0.237 84 H C -2.304 172.940 175.328 -0.140 0.000 1.391 84 H CA -1.767 54.099 56.048 -0.304 0.000 1.477 84 H CB 0.345 29.766 29.762 -0.568 0.000 1.520 84 H HN -0.056 nan 8.280 nan 0.000 0.502 85 P HA -0.022 nan 4.420 nan 0.000 0.269 85 P C 0.314 177.559 177.300 -0.092 0.000 1.209 85 P CA -0.204 62.844 63.100 -0.086 0.000 0.776 85 P CB 1.358 32.973 31.700 -0.141 0.000 0.876 86 V N 4.024 123.910 119.914 -0.046 0.000 2.740 86 V HA 0.001 4.124 4.120 0.005 0.000 0.303 86 V C 0.909 176.936 176.094 -0.112 0.000 1.054 86 V CA 0.219 62.522 62.300 0.006 0.000 1.106 86 V CB -0.480 31.366 31.823 0.037 0.000 0.957 86 V HN 0.544 nan 8.190 nan 0.000 0.486 87 H N 3.111 122.204 119.070 0.039 0.000 2.519 87 H HA 0.474 5.033 4.556 0.005 0.000 0.316 87 H C 0.344 175.691 175.328 0.033 0.000 1.065 87 H CA -0.322 55.744 56.048 0.031 0.000 1.264 87 H CB 1.563 31.345 29.762 0.034 0.000 1.413 87 H HN 0.820 nan 8.280 nan 0.000 0.465 88 A N 3.298 126.177 122.820 0.099 0.000 2.531 88 A HA 0.315 4.638 4.320 0.005 0.000 0.236 88 A C 1.090 178.726 177.584 0.085 0.000 1.062 88 A CA 0.448 52.530 52.037 0.075 0.000 0.760 88 A CB 0.110 19.137 19.000 0.046 0.000 0.995 88 A HN 0.813 nan 8.150 nan 0.000 0.501 89 G N 1.071 109.910 108.800 0.066 0.000 2.509 89 G HA2 0.582 4.545 3.960 0.005 0.000 0.269 89 G HA3 0.582 4.545 3.960 0.005 0.000 0.269 89 G C -1.879 173.047 174.900 0.043 0.000 1.416 89 G CA -0.669 44.464 45.100 0.056 0.000 1.052 89 G HN 0.769 nan 8.290 nan 0.000 0.542 90 P HA 0.391 nan 4.420 nan 0.000 0.276 90 P C -0.712 176.605 177.300 0.029 0.000 1.244 90 P CA -0.418 62.700 63.100 0.029 0.000 0.801 90 P CB 1.297 33.010 31.700 0.022 0.000 1.006 91 I N 1.089 121.673 120.570 0.024 0.000 2.379 91 I HA 0.266 4.439 4.170 0.005 0.000 0.290 91 I C 1.029 177.155 176.117 0.015 0.000 1.063 91 I CA -0.586 60.727 61.300 0.021 0.000 1.351 91 I CB 0.643 38.651 38.000 0.014 0.000 1.410 91 I HN 0.386 nan 8.210 nan 0.000 0.505 92 A N 9.664 132.495 122.820 0.019 0.000 2.445 92 A HA 0.380 4.703 4.320 0.005 0.000 0.242 92 A C -2.093 175.500 177.584 0.016 0.000 1.075 92 A CA -1.058 50.991 52.037 0.019 0.000 0.777 92 A CB -0.469 18.546 19.000 0.026 0.000 1.013 92 A HN 0.528 nan 8.150 nan 0.000 0.493 93 P HA 0.208 nan 4.420 nan 0.000 0.268 93 P C 0.870 178.184 177.300 0.023 0.000 1.205 93 P CA 1.332 64.438 63.100 0.011 0.000 0.771 93 P CB 0.915 32.620 31.700 0.008 0.000 0.858 94 G N 1.551 110.364 108.800 0.023 0.000 2.253 94 G HA2 -0.239 3.724 3.960 0.005 0.000 0.251 94 G HA3 -0.239 3.724 3.960 0.005 0.000 0.251 94 G C 0.216 175.170 174.900 0.090 0.000 0.998 94 G CA 0.025 45.158 45.100 0.056 0.000 0.621 94 G HN 0.626 nan 8.290 nan 0.000 0.524 95 Q N -0.297 119.526 119.800 0.038 0.000 2.180 95 Q HA 0.839 5.182 4.340 0.005 0.000 0.241 95 Q C 0.325 176.279 176.000 -0.076 0.000 0.970 95 Q CA -0.594 55.202 55.803 -0.012 0.000 0.919 95 Q CB 0.945 29.691 28.738 0.012 0.000 1.222 95 Q HN 0.415 nan 8.270 nan 0.000 0.482 96 M N 1.156 120.687 119.600 -0.115 0.000 2.518 96 M HA 0.424 4.907 4.480 0.005 0.000 0.300 96 M C -0.608 175.733 176.300 0.068 0.000 1.175 96 M CA -0.897 54.351 55.300 -0.086 0.000 0.890 96 M CB 2.195 34.656 32.600 -0.232 0.000 1.710 96 M HN 0.648 nan 8.290 nan 0.000 0.453 97 R N 1.383 121.952 120.500 0.115 0.000 2.817 97 R HA 0.088 4.431 4.340 0.005 0.000 0.264 97 R C -0.753 175.757 176.300 0.350 0.000 1.009 97 R CA 0.165 56.385 56.100 0.200 0.000 1.133 97 R CB 0.361 30.773 30.300 0.187 0.000 1.013 97 R HN 0.576 nan 8.270 nan 0.000 0.453 98 E N 2.760 123.095 120.200 0.224 0.000 2.338 98 E HA 0.182 4.535 4.350 0.005 0.000 0.272 98 E C -2.008 174.630 176.600 0.064 0.000 1.029 98 E CA -1.915 54.574 56.400 0.148 0.000 0.872 98 E CB 0.583 30.364 29.700 0.135 0.000 1.015 98 E HN 0.520 nan 8.360 nan 0.000 0.417 99 P HA 0.063 nan 4.420 nan 0.000 0.271 99 P C -0.169 177.042 177.300 -0.148 0.000 1.216 99 P CA 0.035 62.774 63.100 -0.602 0.000 0.771 99 P CB 0.726 31.633 31.700 -1.321 0.000 0.864 100 R N 1.611 122.066 120.500 -0.076 0.000 2.553 100 R HA 0.299 4.642 4.340 0.005 0.000 0.263 100 R C 1.978 178.232 176.300 -0.076 0.000 1.066 100 R CA -0.276 55.867 56.100 0.072 0.000 1.135 100 R CB -0.162 30.189 30.300 0.084 0.000 1.148 100 R HN 0.585 nan 8.270 nan 0.000 0.558 101 G N 0.677 109.530 108.800 0.088 0.000 2.649 101 G HA2 -0.398 3.565 3.960 0.005 0.000 0.220 101 G HA3 -0.398 3.565 3.960 0.005 0.000 0.220 101 G C 1.462 176.371 174.900 0.015 0.000 1.189 101 G CA 1.852 46.989 45.100 0.062 0.000 0.777 101 G HN 0.665 nan 8.290 nan 0.000 0.602 102 S N 0.645 116.348 115.700 0.006 0.000 2.383 102 S HA -0.154 4.319 4.470 0.005 0.000 0.229 102 S C 1.836 176.393 174.600 -0.071 0.000 1.030 102 S CA 1.901 60.090 58.200 -0.018 0.000 1.002 102 S CB -0.392 62.812 63.200 0.007 0.000 0.829 102 S HN 0.421 nan 8.310 nan 0.000 0.467 103 D N 1.746 122.092 120.400 -0.090 0.000 2.117 103 D HA 0.015 4.658 4.640 0.005 0.000 0.197 103 D C 1.979 178.131 176.300 -0.247 0.000 0.987 103 D CA 1.223 55.163 54.000 -0.101 0.000 0.829 103 D CB -0.315 40.423 40.800 -0.102 0.000 0.961 103 D HN 0.477 nan 8.370 nan 0.000 0.460 104 I N 1.103 121.417 120.570 -0.428 0.000 2.315 104 I HA -0.166 4.007 4.170 0.005 0.000 0.248 104 I C 2.228 177.910 176.117 -0.726 0.000 1.117 104 I CA 0.692 61.620 61.300 -0.621 0.000 1.404 104 I CB -0.110 37.346 38.000 -0.907 0.000 1.071 104 I HN -0.108 nan 8.210 nan 0.000 0.419 105 A N 0.261 122.731 122.820 -0.583 0.000 2.238 105 A HA 0.276 4.599 4.320 0.005 0.000 0.208 105 A C 1.854 179.038 177.584 -0.667 0.000 1.177 105 A CA 0.800 52.247 52.037 -0.983 0.000 0.804 105 A CB -0.638 18.180 19.000 -0.303 0.000 0.823 105 A HN 0.573 nan 8.150 nan 0.000 0.482 106 G N -1.975 106.604 108.800 -0.367 0.000 2.159 106 G HA2 -0.302 3.661 3.960 0.005 0.000 0.256 106 G HA3 -0.302 3.661 3.960 0.005 0.000 0.256 106 G C 0.918 175.773 174.900 -0.075 0.000 0.977 106 G CA 1.025 46.027 45.100 -0.164 0.000 0.652 106 G HN 0.465 nan 8.290 nan 0.000 0.531 107 T N 0.248 114.759 114.554 -0.072 0.000 2.896 107 T HA 0.086 4.439 4.350 0.005 0.000 0.263 107 T C 2.362 177.060 174.700 -0.005 0.000 1.050 107 T CA 2.357 64.443 62.100 -0.023 0.000 1.140 107 T CB -0.145 68.714 68.868 -0.015 0.000 0.877 107 T HN 1.002 nan 8.240 nan 0.000 0.457 108 T N -0.268 114.287 114.554 0.002 0.000 3.084 108 T HA 0.305 4.658 4.350 0.005 0.000 0.270 108 T C 0.552 175.281 174.700 0.049 0.000 1.008 108 T CA -0.458 61.657 62.100 0.025 0.000 0.900 108 T CB 0.060 68.948 68.868 0.033 0.000 1.084 108 T HN 0.306 nan 8.240 nan 0.000 0.538 109 S N 1.576 117.308 115.700 0.053 0.000 2.503 109 S HA 0.678 5.151 4.470 0.005 0.000 0.301 109 S C 0.069 174.678 174.600 0.014 0.000 1.087 109 S CA -0.617 57.637 58.200 0.090 0.000 1.042 109 S CB 1.634 64.988 63.200 0.256 0.000 1.043 109 S HN 0.468 nan 8.310 nan 0.000 0.489 110 T N 0.090 114.622 114.554 -0.037 0.000 2.847 110 T HA 0.409 4.762 4.350 0.005 0.000 0.279 110 T C 1.073 175.718 174.700 -0.090 0.000 0.984 110 T CA -0.744 61.317 62.100 -0.064 0.000 0.988 110 T CB 0.614 69.432 68.868 -0.084 0.000 1.040 110 T HN 0.578 nan 8.240 nan 0.000 0.528 111 L N 0.515 121.675 121.223 -0.104 0.000 2.083 111 L HA -0.040 4.303 4.340 0.005 0.000 0.209 111 L C 2.625 179.383 176.870 -0.187 0.000 1.083 111 L CA 1.679 56.431 54.840 -0.147 0.000 0.752 111 L CB -1.040 40.900 42.059 -0.198 0.000 0.899 111 L HN 0.630 nan 8.230 nan 0.000 0.433 112 Q N 0.082 119.773 119.800 -0.181 0.000 2.084 112 Q HA -0.210 4.133 4.340 0.005 0.000 0.202 112 Q C 2.129 177.974 176.000 -0.258 0.000 0.978 112 Q CA 1.970 57.658 55.803 -0.192 0.000 0.844 112 Q CB -0.242 28.402 28.738 -0.155 0.000 0.898 112 Q HN 0.696 nan 8.270 nan 0.000 0.426 113 E N 0.647 120.648 120.200 -0.332 0.000 2.077 113 E HA -0.201 4.152 4.350 0.005 0.000 0.193 113 E C 2.142 178.350 176.600 -0.653 0.000 0.989 113 E CA 0.922 56.933 56.400 -0.648 0.000 0.800 113 E CB -0.092 29.155 29.700 -0.756 0.000 0.746 113 E HN 0.425 nan 8.360 nan 0.000 0.452 114 Q N 0.544 120.208 119.800 -0.225 0.000 2.077 114 Q HA -0.187 4.156 4.340 0.005 0.000 0.206 114 Q C 2.310 178.320 176.000 0.016 0.000 0.989 114 Q CA 1.360 57.202 55.803 0.064 0.000 0.853 114 Q CB -0.237 28.537 28.738 0.059 0.000 0.907 114 Q HN 0.362 nan 8.270 nan 0.000 0.418 115 I N 0.367 120.890 120.570 -0.078 0.000 2.226 115 I HA -0.206 3.967 4.170 0.005 0.000 0.245 115 I C 2.373 178.459 176.117 -0.051 0.000 1.100 115 I CA 1.077 62.351 61.300 -0.043 0.000 1.374 115 I CB -0.765 37.190 38.000 -0.075 0.000 1.057 115 I HN 0.306 nan 8.210 nan 0.000 0.413 116 G N 0.713 109.412 108.800 -0.168 0.000 2.491 116 G HA2 -0.240 3.723 3.960 0.005 0.000 0.218 116 G HA3 -0.240 3.723 3.960 0.005 0.000 0.218 116 G C 1.368 176.194 174.900 -0.122 0.000 1.180 116 G CA 0.467 45.439 45.100 -0.214 0.000 0.774 116 G HN 0.308 nan 8.290 nan 0.000 0.562 117 W N 0.490 121.769 121.300 -0.034 0.000 2.379 117 W HA 0.115 4.778 4.660 0.005 0.000 0.307 117 W C 2.784 179.310 176.519 0.012 0.000 1.200 117 W CA 0.720 58.045 57.345 -0.033 0.000 1.297 117 W CB -0.839 28.579 29.460 -0.069 0.000 1.140 117 W HN 0.227 nan 8.180 nan 0.000 0.507 118 M N -0.015 119.715 119.600 0.217 0.000 2.460 118 M HA -0.093 4.391 4.480 0.005 0.000 0.263 118 M C 1.542 177.907 176.300 0.108 0.000 1.071 118 M CA 1.891 57.272 55.300 0.135 0.000 1.096 118 M CB -0.500 32.155 32.600 0.092 0.000 1.408 118 M HN -0.095 nan 8.290 nan 0.000 0.463 119 T N -4.469 110.149 114.554 0.106 0.000 3.092 119 T HA 0.113 4.466 4.350 0.005 0.000 0.258 119 T C 0.312 175.074 174.700 0.103 0.000 1.031 119 T CA -0.396 61.752 62.100 0.080 0.000 0.925 119 T CB -0.326 68.570 68.868 0.048 0.000 1.036 119 T HN 0.232 nan 8.240 nan 0.000 0.544 120 H N 2.308 121.405 119.070 0.044 0.000 2.730 120 H HA 0.488 5.046 4.556 0.005 0.000 0.376 120 H C -0.136 175.216 175.328 0.040 0.000 1.299 120 H CA 0.263 56.337 56.048 0.044 0.000 1.447 120 H CB 0.508 30.319 29.762 0.081 0.000 1.493 120 H HN 0.339 nan 8.280 nan 0.000 0.619 121 N N 1.954 120.414 118.700 -0.401 0.000 2.609 121 N HA 0.254 4.997 4.740 0.005 0.000 0.268 121 N C -2.797 172.598 175.510 -0.191 0.000 1.106 121 N CA -1.293 51.637 53.050 -0.200 0.000 0.823 121 N CB 0.774 39.164 38.487 -0.162 0.000 1.263 121 N HN 0.433 nan 8.380 nan 0.000 0.533 122 P HA 0.365 nan 4.420 nan 0.000 0.279 122 P C -2.879 174.512 177.300 0.151 0.000 1.239 122 P CA -1.299 61.837 63.100 0.060 0.000 0.789 122 P CB 0.658 32.400 31.700 0.071 0.000 0.933 123 P HA 0.118 nan 4.420 nan 0.000 0.268 123 P C -0.481 176.902 177.300 0.137 0.000 1.204 123 P CA 0.013 63.200 63.100 0.146 0.000 0.768 123 P CB 0.355 32.107 31.700 0.087 0.000 0.842 124 I N 6.332 126.998 120.570 0.160 0.000 2.291 124 I HA 0.212 4.385 4.170 0.005 0.000 0.290 124 I C -1.789 174.344 176.117 0.026 0.000 1.050 124 I CA -2.310 59.031 61.300 0.069 0.000 1.245 124 I CB 0.841 38.837 38.000 -0.005 0.000 1.405 124 I HN 0.172 nan 8.210 nan 0.000 0.478 125 P HA 0.062 nan 4.420 nan 0.000 0.225 125 P C 1.088 178.311 177.300 -0.127 0.000 1.813 125 P CA -0.167 62.913 63.100 -0.035 0.000 1.013 125 P CB 0.251 31.939 31.700 -0.021 0.000 1.961 126 V N 0.376 120.196 119.914 -0.156 0.000 2.490 126 V HA -0.112 4.011 4.120 0.005 0.000 0.250 126 V C 2.339 178.295 176.094 -0.229 0.000 1.061 126 V CA 2.106 64.231 62.300 -0.293 0.000 1.064 126 V CB -2.100 29.564 31.823 -0.266 0.000 0.670 126 V HN 0.289 nan 8.190 nan 0.000 0.461 127 G N 0.470 109.210 108.800 -0.101 0.000 2.491 127 G HA2 -0.262 3.701 3.960 0.005 0.000 0.218 127 G HA3 -0.262 3.701 3.960 0.005 0.000 0.218 127 G C 1.437 176.275 174.900 -0.103 0.000 1.180 127 G CA 1.133 46.197 45.100 -0.061 0.000 0.774 127 G HN 0.631 nan 8.290 nan 0.000 0.562 128 E N 0.015 120.149 120.200 -0.111 0.000 2.072 128 E HA -0.032 4.321 4.350 0.005 0.000 0.191 128 E C 2.546 179.043 176.600 -0.171 0.000 0.985 128 E CA 0.593 56.929 56.400 -0.107 0.000 0.801 128 E CB -0.132 29.528 29.700 -0.067 0.000 0.750 128 E HN 0.509 nan 8.360 nan 0.000 0.452 129 I N 0.327 120.736 120.570 -0.269 0.000 2.179 129 I HA -0.280 3.893 4.170 0.005 0.000 0.242 129 I C 2.419 178.062 176.117 -0.791 0.000 1.088 129 I CA 1.021 62.047 61.300 -0.457 0.000 1.357 129 I CB -0.278 37.367 38.000 -0.591 0.000 1.051 129 I HN 0.125 nan 8.210 nan 0.000 0.409 130 Y N 2.020 121.788 120.300 -0.886 0.000 2.181 130 Y HA -0.298 4.255 4.550 0.005 0.000 0.288 130 Y C 2.567 178.273 175.900 -0.324 0.000 1.146 130 Y CA 1.684 59.305 58.100 -0.798 0.000 1.164 130 Y CB -0.497 37.669 38.460 -0.491 0.000 0.982 130 Y HN 0.038 nan 8.280 nan 0.000 0.515 131 K N 0.084 120.344 120.400 -0.232 0.000 2.074 131 K HA -0.234 4.089 4.320 0.005 0.000 0.209 131 K C 2.299 178.862 176.600 -0.062 0.000 1.048 131 K CA 1.686 57.893 56.287 -0.134 0.000 0.926 131 K CB -0.163 32.294 32.500 -0.072 0.000 0.713 131 K HN 0.268 nan 8.250 nan 0.000 0.444 132 R N -0.461 119.998 120.500 -0.068 0.000 2.083 132 R HA -0.162 4.181 4.340 0.005 0.000 0.237 132 R C 2.157 178.570 176.300 0.188 0.000 1.137 132 R CA 1.853 57.983 56.100 0.050 0.000 0.951 132 R CB -0.354 29.986 30.300 0.067 0.000 0.851 132 R HN 0.378 nan 8.270 nan 0.000 0.434 133 W N 0.923 122.217 121.300 -0.010 0.000 2.355 133 W HA -0.074 4.588 4.660 0.004 0.000 0.309 133 W C 2.081 178.543 176.519 -0.095 0.000 1.206 133 W CA 0.341 57.679 57.345 -0.011 0.000 1.284 133 W CB -1.031 28.467 29.460 0.064 0.000 1.145 133 W HN 0.057 nan 8.180 nan 0.000 0.502 134 I N -0.156 120.423 120.570 0.015 0.000 2.179 134 I HA -0.308 3.865 4.170 0.005 0.000 0.242 134 I C 2.234 178.253 176.117 -0.163 0.000 1.088 134 I CA 1.441 62.630 61.300 -0.185 0.000 1.357 134 I CB -0.704 37.042 38.000 -0.424 0.000 1.051 134 I HN -0.175 nan 8.210 nan 0.000 0.409 135 I N 0.349 120.871 120.570 -0.080 0.000 2.361 135 I HA -0.288 3.886 4.170 0.005 0.000 0.251 135 I C 2.441 178.552 176.117 -0.010 0.000 1.133 135 I CA 1.267 62.542 61.300 -0.041 0.000 1.413 135 I CB -0.206 37.817 38.000 0.038 0.000 1.073 135 I HN 0.203 nan 8.210 nan 0.000 0.424 136 L N 0.168 121.408 121.223 0.028 0.000 2.046 136 L HA -0.164 4.179 4.340 0.005 0.000 0.208 136 L C 2.628 179.495 176.870 -0.006 0.000 1.077 136 L CA 1.663 56.521 54.840 0.030 0.000 0.747 136 L CB -0.996 41.100 42.059 0.062 0.000 0.896 136 L HN 0.339 nan 8.230 nan 0.000 0.432 137 G N -0.221 108.562 108.800 -0.028 0.000 2.418 137 G HA2 -0.226 3.737 3.960 0.005 0.000 0.217 137 G HA3 -0.226 3.737 3.960 0.005 0.000 0.217 137 G C 1.592 176.432 174.900 -0.100 0.000 1.158 137 G CA 0.576 45.637 45.100 -0.065 0.000 0.771 137 G HN 0.243 nan 8.290 nan 0.000 0.545 138 L N 0.367 121.516 121.223 -0.124 0.000 2.046 138 L HA -0.064 4.279 4.340 0.005 0.000 0.208 138 L C 2.608 179.456 176.870 -0.036 0.000 1.077 138 L CA 0.801 55.571 54.840 -0.116 0.000 0.747 138 L CB -0.442 41.551 42.059 -0.109 0.000 0.896 138 L HN 0.163 nan 8.230 nan 0.000 0.432 139 N N 0.212 118.905 118.700 -0.012 0.000 2.443 139 N HA -0.198 4.545 4.740 0.005 0.000 0.184 139 N C 1.742 177.261 175.510 0.015 0.000 1.037 139 N CA 1.120 54.179 53.050 0.015 0.000 0.896 139 N CB 0.089 38.589 38.487 0.021 0.000 0.959 139 N HN 0.379 nan 8.380 nan 0.000 0.442 140 K N 1.256 121.654 120.400 -0.002 0.000 2.044 140 K HA 0.052 4.375 4.320 0.005 0.000 0.204 140 K C 2.161 178.768 176.600 0.012 0.000 1.045 140 K CA 0.428 56.715 56.287 0.001 0.000 0.951 140 K CB 0.005 32.496 32.500 -0.015 0.000 0.738 140 K HN 0.144 nan 8.250 nan 0.000 0.443 141 I N -0.197 120.363 120.570 -0.016 0.000 2.614 141 I HA -0.103 4.071 4.170 0.005 0.000 0.258 141 I C 1.759 177.962 176.117 0.145 0.000 1.189 141 I CA 0.932 62.241 61.300 0.014 0.000 1.462 141 I CB -0.463 37.462 38.000 -0.125 0.000 1.092 141 I HN -0.011 nan 8.210 nan 0.000 0.442 142 V N -0.009 119.974 119.914 0.116 0.000 3.026 142 V HA -0.125 3.998 4.120 0.005 0.000 0.265 142 V C 2.494 178.716 176.094 0.213 0.000 1.121 142 V CA 1.177 63.601 62.300 0.207 0.000 1.142 142 V CB -1.200 30.701 31.823 0.130 0.000 0.730 142 V HN 0.420 nan 8.190 nan 0.000 0.503 143 R N 0.055 120.636 120.500 0.135 0.000 2.083 143 R HA -0.044 4.299 4.340 0.005 0.000 0.237 143 R C 2.369 178.715 176.300 0.077 0.000 1.137 143 R CA 2.289 58.442 56.100 0.089 0.000 0.951 143 R CB -0.575 29.754 30.300 0.049 0.000 0.851 143 R HN 0.453 nan 8.270 nan 0.000 0.434 144 M N -0.609 119.036 119.600 0.074 0.000 2.435 144 M HA -0.180 4.303 4.480 0.005 0.000 0.262 144 M C 0.511 176.625 176.300 -0.309 0.000 1.065 144 M CA 1.546 56.768 55.300 -0.130 0.000 1.076 144 M CB 0.154 32.612 32.600 -0.236 0.000 1.403 144 M HN 0.181 nan 8.290 nan 0.000 0.454 145 Y N -1.239 119.100 120.300 0.066 0.000 2.682 145 Y HA 0.401 4.954 4.550 0.005 0.000 0.251 145 Y C 0.836 176.763 175.900 0.046 0.000 1.172 145 Y CA -0.621 57.518 58.100 0.066 0.000 1.186 145 Y CB -0.141 38.373 38.460 0.090 0.000 1.216 145 Y HN 0.008 nan 8.280 nan 0.000 0.540 146 S N 0.000 115.783 115.700 0.138 0.000 2.498 146 S HA 0.000 4.473 4.470 0.005 0.000 0.327 146 S CA 0.000 58.255 58.200 0.092 0.000 1.107 146 S CB 0.000 63.238 63.200 0.063 0.000 0.593 146 S HN 0.000 nan 8.310 nan 0.000 0.517