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 3nr4_1_B DATA FIRST_RESID 9 DATA SEQUENCE GLTDEEQKTL EPVIKTYHQF EPDPTTCTSL ITQRIHAPAS VVWPLIRRFD DATA SEQUENCE NPERYKHFVK RCRLISGDGD VGSVREVTVI SGLPASTSTE RLEFVDDDHR DATA SEQUENCE VLSFRVVGXX XRLKNYKSVT SVNEFLNQXS GKVYTVVLES YTVDIPEGNT DATA SEQUENCE EEDTKMFVDT VVKLNLQKLG VAATSAPMH 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 9 G HA2 0.000 nan 3.960 nan 0.000 0.244 9 G HA3 0.000 3.956 3.960 -0.007 0.000 0.244 9 G C 0.000 174.884 174.900 -0.027 0.000 0.946 9 G CA 0.000 45.092 45.100 -0.014 0.000 0.502 10 L N 1.294 122.502 121.223 -0.026 0.000 2.313 10 L HA 0.706 5.041 4.340 -0.007 0.000 0.268 10 L C 0.995 177.845 176.870 -0.033 0.000 1.010 10 L CA -1.033 53.783 54.840 -0.040 0.000 0.814 10 L CB 1.951 43.992 42.059 -0.030 0.000 1.304 10 L HN 0.218 nan 8.230 nan 0.000 0.441 11 T N -4.180 110.349 114.554 -0.043 0.000 2.874 11 T HA 0.129 4.475 4.350 -0.007 0.000 0.281 11 T C 0.564 175.263 174.700 -0.000 0.000 0.994 11 T CA -0.717 61.370 62.100 -0.021 0.000 1.015 11 T CB 1.275 70.130 68.868 -0.022 0.000 1.028 11 T HN 0.464 nan 8.240 nan 0.000 0.523 12 D N 0.414 120.821 120.400 0.011 0.000 2.116 12 D HA -0.130 4.505 4.640 -0.007 0.000 0.193 12 D C 1.863 178.187 176.300 0.041 0.000 0.998 12 D CA 1.636 55.651 54.000 0.024 0.000 0.836 12 D CB -0.313 40.501 40.800 0.022 0.000 0.951 12 D HN 0.863 nan 8.370 nan 0.000 0.449 13 E N 1.065 121.292 120.200 0.046 0.000 2.118 13 E HA -0.192 4.154 4.350 -0.007 0.000 0.195 13 E C 1.791 178.460 176.600 0.116 0.000 0.992 13 E CA 1.334 57.780 56.400 0.077 0.000 0.804 13 E CB -0.035 29.715 29.700 0.083 0.000 0.741 13 E HN 0.338 nan 8.360 nan 0.000 0.458 14 E N -0.125 120.115 120.200 0.067 0.000 2.047 14 E HA -0.194 4.152 4.350 -0.007 0.000 0.191 14 E C 2.288 178.965 176.600 0.128 0.000 0.987 14 E CA 1.252 57.688 56.400 0.060 0.000 0.799 14 E CB -0.121 29.478 29.700 -0.168 0.000 0.752 14 E HN 0.394 nan 8.360 nan 0.000 0.449 15 Q N 0.725 120.567 119.800 0.070 0.000 2.096 15 Q HA -0.200 4.136 4.340 -0.007 0.000 0.204 15 Q C 2.245 178.296 176.000 0.085 0.000 0.982 15 Q CA 1.077 56.922 55.803 0.070 0.000 0.850 15 Q CB -0.164 28.599 28.738 0.042 0.000 0.901 15 Q HN 0.021 nan 8.270 nan 0.000 0.422 16 K N 0.615 121.064 120.400 0.082 0.000 2.057 16 K HA -0.105 4.210 4.320 -0.007 0.000 0.206 16 K C 1.901 178.557 176.600 0.092 0.000 1.050 16 K CA 1.534 57.866 56.287 0.074 0.000 0.935 16 K CB -0.165 32.373 32.500 0.063 0.000 0.715 16 K HN 0.154 nan 8.250 nan 0.000 0.439 17 T N 1.899 116.535 114.554 0.137 0.000 2.821 17 T HA -0.049 4.297 4.350 -0.007 0.000 0.267 17 T C 1.785 176.565 174.700 0.135 0.000 1.046 17 T CA 1.018 63.204 62.100 0.142 0.000 1.139 17 T CB 0.014 69.030 68.868 0.247 0.000 0.871 17 T HN 0.179 nan 8.240 nan 0.000 0.454 18 L N 0.572 121.904 121.223 0.183 0.000 2.558 18 L HA 0.157 4.492 4.340 -0.007 0.000 0.225 18 L C 2.551 179.497 176.870 0.128 0.000 1.128 18 L CA 0.410 55.353 54.840 0.172 0.000 0.868 18 L CB -0.356 41.826 42.059 0.204 0.000 1.006 18 L HN 0.305 nan 8.230 nan 0.000 0.454 19 E N 1.292 121.551 120.200 0.097 0.000 2.070 19 E HA -0.239 4.107 4.350 -0.007 0.000 0.197 19 E C -0.646 175.993 176.600 0.066 0.000 1.004 19 E CA 1.672 58.116 56.400 0.073 0.000 0.805 19 E CB -0.467 29.265 29.700 0.052 0.000 0.744 19 E HN 0.311 nan 8.360 nan 0.000 0.451 20 P HA -0.118 nan 4.420 nan 0.000 0.218 20 P C 1.430 178.766 177.300 0.059 0.000 1.149 20 P CA 0.894 64.015 63.100 0.035 0.000 0.817 20 P CB 0.073 31.793 31.700 0.033 0.000 0.785 21 V N -0.366 119.631 119.914 0.138 0.000 2.307 21 V HA -0.212 3.904 4.120 -0.007 0.000 0.245 21 V C 2.362 178.644 176.094 0.313 0.000 1.045 21 V CA 1.558 64.015 62.300 0.263 0.000 1.024 21 V CB -1.040 30.953 31.823 0.283 0.000 0.651 21 V HN 0.024 nan 8.190 nan 0.000 0.449 22 I N -0.292 120.436 120.570 0.263 0.000 2.179 22 I HA -0.273 3.893 4.170 -0.007 0.000 0.242 22 I C 2.490 178.708 176.117 0.169 0.000 1.088 22 I CA 1.726 63.192 61.300 0.277 0.000 1.357 22 I CB -0.391 37.699 38.000 0.150 0.000 1.051 22 I HN 0.222 nan 8.210 nan 0.000 0.409 23 K N -0.179 120.262 120.400 0.070 0.000 2.283 23 K HA -0.090 4.225 4.320 -0.007 0.000 0.202 23 K C 1.929 178.472 176.600 -0.095 0.000 1.048 23 K CA 1.471 57.753 56.287 -0.008 0.000 0.948 23 K CB -0.065 32.421 32.500 -0.024 0.000 0.742 23 K HN 0.344 nan 8.250 nan 0.000 0.458 24 T N -0.849 113.605 114.554 -0.168 0.000 2.983 24 T HA 0.008 4.354 4.350 -0.007 0.000 0.250 24 T C 0.947 175.296 174.700 -0.586 0.000 1.037 24 T CA 0.844 62.670 62.100 -0.456 0.000 1.142 24 T CB 0.011 68.442 68.868 -0.727 0.000 0.876 24 T HN 0.162 nan 8.240 nan 0.000 0.455 25 Y N -0.427 119.781 120.300 -0.153 0.000 2.430 25 Y HA 0.306 4.852 4.550 -0.007 0.000 0.254 25 Y C 1.531 177.191 175.900 -0.399 0.000 1.088 25 Y CA -0.167 57.740 58.100 -0.322 0.000 1.267 25 Y CB 0.418 38.634 38.460 -0.407 0.000 1.204 25 Y HN 0.274 nan 8.280 nan 0.000 0.515 26 H N 0.010 119.154 119.070 0.123 0.000 2.469 26 H HA 0.245 4.796 4.556 -0.008 0.000 0.286 26 H C -0.075 175.314 175.328 0.101 0.000 1.106 26 H CA -0.103 56.009 56.048 0.106 0.000 1.055 26 H CB 0.394 30.224 29.762 0.114 0.000 1.618 26 H HN 0.208 nan 8.280 nan 0.000 0.559 27 Q N 1.129 120.992 119.800 0.104 0.000 2.373 27 Q HA 0.196 4.531 4.340 -0.007 0.000 0.255 27 Q C 0.021 176.088 176.000 0.112 0.000 0.980 27 Q CA 0.021 55.854 55.803 0.049 0.000 0.882 27 Q CB 1.064 29.758 28.738 -0.073 0.000 1.249 27 Q HN 0.343 nan 8.270 nan 0.000 0.438 28 F N -2.900 117.027 119.950 -0.038 0.000 2.588 28 F HA 0.668 5.191 4.527 -0.007 0.000 0.314 28 F C -0.163 175.610 175.800 -0.045 0.000 1.069 28 F CA -1.253 56.717 58.000 -0.049 0.000 0.931 28 F CB 0.946 39.908 39.000 -0.063 0.000 1.260 28 F HN 0.366 nan 8.300 nan 0.000 0.465 29 E N 2.356 122.581 120.200 0.042 0.000 2.046 29 E HA 0.480 4.825 4.350 -0.007 0.000 0.279 29 E C -2.918 173.733 176.600 0.084 0.000 0.989 29 E CA -2.432 53.945 56.400 -0.040 0.000 0.798 29 E CB -0.197 29.492 29.700 -0.017 0.000 1.086 29 E HN 0.558 nan 8.360 nan 0.000 0.399 30 P HA 0.227 nan 4.420 nan 0.000 0.262 30 P C -0.875 176.479 177.300 0.089 0.000 1.182 30 P CA 0.269 63.456 63.100 0.145 0.000 0.761 30 P CB 0.758 32.492 31.700 0.057 0.000 0.795 31 D N 3.248 123.708 120.400 0.099 0.000 2.977 31 D HA 0.216 4.852 4.640 -0.007 0.000 0.220 31 D C -2.205 174.126 176.300 0.053 0.000 1.267 31 D CA -1.927 52.109 54.000 0.060 0.000 0.884 31 D CB 1.821 42.653 40.800 0.054 0.000 1.667 31 D HN -0.049 nan 8.370 nan 0.000 0.536 32 P HA -0.026 nan 4.420 nan 0.000 0.220 32 P C 1.125 178.445 177.300 0.032 0.000 1.148 32 P CA 1.232 64.352 63.100 0.033 0.000 0.803 32 P CB 0.179 31.894 31.700 0.026 0.000 0.782 33 T N -4.801 109.773 114.554 0.033 0.000 3.129 33 T HA 0.078 4.423 4.350 -0.007 0.000 0.251 33 T C 0.716 175.440 174.700 0.039 0.000 1.117 33 T CA 0.281 62.400 62.100 0.033 0.000 1.034 33 T CB -0.963 67.922 68.868 0.029 0.000 0.968 33 T HN 0.178 nan 8.240 nan 0.000 0.526 34 T N -0.928 113.651 114.554 0.042 0.000 2.932 34 T HA 0.598 4.944 4.350 -0.007 0.000 0.289 34 T C -0.619 174.103 174.700 0.037 0.000 1.039 34 T CA -1.022 61.105 62.100 0.046 0.000 1.024 34 T CB 1.490 70.385 68.868 0.044 0.000 1.090 34 T HN 0.287 nan 8.240 nan 0.000 0.496 35 C N 3.438 122.767 119.300 0.048 0.000 2.345 35 C HA 0.875 5.330 4.460 -0.007 0.000 0.323 35 C C 0.170 175.125 174.990 -0.057 0.000 1.276 35 C CA -0.003 59.031 59.018 0.027 0.000 1.543 35 C CB -0.301 27.508 27.740 0.115 0.000 2.211 35 C HN 1.206 nan 8.230 nan 0.000 0.493 36 T N 2.602 116.987 114.554 -0.283 0.000 2.893 36 T HA 0.812 5.157 4.350 -0.007 0.000 0.291 36 T C -0.570 173.656 174.700 -0.790 0.000 1.028 36 T CA -0.551 61.191 62.100 -0.596 0.000 0.995 36 T CB 1.684 70.110 68.868 -0.736 0.000 1.051 36 T HN 1.006 nan 8.240 nan 0.000 0.470 37 S N 0.734 115.824 115.700 -1.017 0.000 2.565 37 S HA 0.585 5.051 4.470 -0.007 0.000 0.274 37 S C -2.264 171.992 174.600 -0.574 0.000 1.144 37 S CA -0.845 56.899 58.200 -0.760 0.000 0.849 37 S CB 1.453 64.251 63.200 -0.671 0.000 1.103 37 S HN 1.015 nan 8.310 nan 0.000 0.455 38 L N 4.803 125.853 121.223 -0.289 0.000 2.325 38 L HA 0.740 5.075 4.340 -0.007 0.000 0.281 38 L C -1.429 175.400 176.870 -0.068 0.000 1.004 38 L CA -0.400 54.346 54.840 -0.157 0.000 0.823 38 L CB 1.176 43.155 42.059 -0.134 0.000 1.236 38 L HN 0.610 nan 8.230 nan 0.000 0.415 39 I N 3.735 124.304 120.570 -0.002 0.000 2.493 39 I HA 0.512 4.678 4.170 -0.007 0.000 0.298 39 I C 0.302 176.432 176.117 0.023 0.000 0.998 39 I CA -0.296 61.030 61.300 0.043 0.000 1.137 39 I CB 1.843 39.915 38.000 0.120 0.000 1.310 39 I HN 0.741 nan 8.210 nan 0.000 0.445 40 T N 2.756 117.323 114.554 0.021 0.000 2.912 40 T HA 0.732 5.078 4.350 -0.007 0.000 0.288 40 T C -0.718 174.000 174.700 0.029 0.000 1.030 40 T CA -0.713 61.397 62.100 0.017 0.000 1.020 40 T CB 2.660 71.528 68.868 -0.000 0.000 1.056 40 T HN 0.490 nan 8.240 nan 0.000 0.480 41 Q N 0.848 120.667 119.800 0.031 0.000 2.281 41 Q HA 0.407 4.743 4.340 -0.007 0.000 0.263 41 Q C -1.284 174.722 176.000 0.010 0.000 0.989 41 Q CA -0.482 55.336 55.803 0.025 0.000 0.852 41 Q CB 1.937 30.702 28.738 0.045 0.000 1.337 41 Q HN 0.825 nan 8.270 nan 0.000 0.418 42 R N 4.226 124.708 120.500 -0.031 0.000 2.297 42 R HA 0.628 4.964 4.340 -0.007 0.000 0.308 42 R C -0.869 175.351 176.300 -0.133 0.000 1.029 42 R CA -0.220 55.828 56.100 -0.087 0.000 0.929 42 R CB 0.589 30.773 30.300 -0.194 0.000 1.046 42 R HN 0.748 nan 8.270 nan 0.000 0.461 43 I N 3.889 124.386 120.570 -0.122 0.000 2.498 43 I HA 0.197 4.362 4.170 -0.007 0.000 0.290 43 I C -0.168 175.857 176.117 -0.153 0.000 1.032 43 I CA -0.885 60.356 61.300 -0.098 0.000 1.073 43 I CB 2.021 40.024 38.000 0.005 0.000 1.251 43 I HN 0.581 nan 8.210 nan 0.000 0.426 44 H N 5.906 125.028 119.070 0.087 0.000 2.799 44 H HA 0.609 5.160 4.556 -0.008 0.000 0.225 44 H C -0.257 175.128 175.328 0.094 0.000 1.904 44 H CA -0.082 56.026 56.048 0.101 0.000 1.344 44 H CB 0.155 29.942 29.762 0.043 0.000 1.744 44 H HN 0.676 nan 8.280 nan 0.000 0.542 45 A N 2.223 125.136 122.820 0.156 0.000 2.612 45 A HA 0.533 4.849 4.320 -0.007 0.000 0.293 45 A C -2.900 174.743 177.584 0.099 0.000 1.075 45 A CA -1.660 50.446 52.037 0.115 0.000 0.680 45 A CB 1.524 20.574 19.000 0.083 0.000 1.279 45 A HN 0.063 nan 8.150 nan 0.000 0.411 46 P HA 0.339 nan 4.420 nan 0.000 0.272 46 P C 0.864 178.197 177.300 0.055 0.000 1.223 46 P CA 0.557 63.690 63.100 0.056 0.000 0.784 46 P CB 0.859 32.585 31.700 0.044 0.000 0.923 47 A N 2.019 124.861 122.820 0.037 0.000 2.019 47 A HA -0.155 4.160 4.320 -0.007 0.000 0.219 47 A C 2.035 179.674 177.584 0.091 0.000 1.164 47 A CA 2.003 54.070 52.037 0.051 0.000 0.644 47 A CB -1.647 17.349 19.000 -0.006 0.000 0.805 47 A HN 0.608 nan 8.150 nan 0.000 0.449 48 S N -0.840 114.900 115.700 0.066 0.000 2.474 48 S HA -0.035 4.430 4.470 -0.007 0.000 0.235 48 S C 1.454 176.112 174.600 0.097 0.000 0.997 48 S CA 1.304 59.558 58.200 0.090 0.000 0.949 48 S CB -0.295 62.937 63.200 0.052 0.000 0.766 48 S HN 0.237 nan 8.310 nan 0.000 0.517 49 V N 0.558 120.518 119.914 0.078 0.000 2.795 49 V HA 0.091 4.206 4.120 -0.007 0.000 0.243 49 V C 2.456 178.582 176.094 0.054 0.000 1.069 49 V CA 0.742 63.076 62.300 0.058 0.000 1.089 49 V CB 0.024 31.875 31.823 0.046 0.000 0.756 49 V HN 0.410 nan 8.190 nan 0.000 0.471 50 V N -0.223 119.736 119.914 0.074 0.000 2.323 50 V HA -0.249 3.867 4.120 -0.007 0.000 0.244 50 V C 2.116 178.262 176.094 0.088 0.000 1.041 50 V CA 2.296 64.630 62.300 0.056 0.000 1.025 50 V CB -0.677 31.186 31.823 0.067 0.000 0.656 50 V HN 0.780 nan 8.190 nan 0.000 0.451 51 W N 2.694 123.969 121.300 -0.041 0.000 2.318 51 W HA -0.157 4.500 4.660 -0.005 0.000 0.313 51 W C -0.515 175.987 176.519 -0.028 0.000 1.221 51 W CA 2.050 59.374 57.345 -0.035 0.000 1.266 51 W CB -1.420 28.025 29.460 -0.024 0.000 1.150 51 W HN 0.325 nan 8.180 nan 0.000 0.496 52 P HA -0.205 nan 4.420 nan 0.000 0.219 52 P C 1.870 179.027 177.300 -0.239 0.000 1.146 52 P CA 1.640 64.573 63.100 -0.278 0.000 0.808 52 P CB -0.473 31.168 31.700 -0.098 0.000 0.779 53 L N -1.272 119.851 121.223 -0.167 0.000 2.083 53 L HA -0.128 4.207 4.340 -0.007 0.000 0.209 53 L C 2.643 179.425 176.870 -0.148 0.000 1.083 53 L CA 1.342 56.105 54.840 -0.128 0.000 0.752 53 L CB -0.681 41.296 42.059 -0.137 0.000 0.899 53 L HN -0.111 nan 8.230 nan 0.000 0.433 54 I N -0.993 119.409 120.570 -0.279 0.000 2.480 54 I HA -0.153 4.013 4.170 -0.007 0.000 0.251 54 I C 2.641 178.583 176.117 -0.291 0.000 1.124 54 I CA 0.393 61.564 61.300 -0.216 0.000 1.444 54 I CB -0.086 37.809 38.000 -0.176 0.000 1.098 54 I HN 0.123 nan 8.210 nan 0.000 0.428 55 R N 1.807 121.890 120.500 -0.695 0.000 2.148 55 R HA -0.101 4.234 4.340 -0.007 0.000 0.227 55 R C 1.240 177.376 176.300 -0.273 0.000 1.103 55 R CA 0.799 56.456 56.100 -0.738 0.000 0.983 55 R CB -0.446 29.114 30.300 -1.233 0.000 0.874 55 R HN -0.010 nan 8.270 nan 0.000 0.451 56 R N 0.875 121.259 120.500 -0.193 0.000 2.605 56 R HA -0.008 4.328 4.340 -0.007 0.000 0.271 56 R C 0.355 176.650 176.300 -0.008 0.000 1.418 56 R CA -0.024 56.029 56.100 -0.079 0.000 1.102 56 R CB -1.307 28.944 30.300 -0.081 0.000 1.131 56 R HN 0.203 nan 8.270 nan 0.000 0.554 57 F N 2.189 122.068 119.950 -0.118 0.000 2.216 57 F HA -0.161 4.363 4.527 -0.004 0.000 0.300 57 F C 1.481 177.214 175.800 -0.110 0.000 1.085 57 F CA 2.041 59.975 58.000 -0.110 0.000 1.326 57 F CB 0.206 39.154 39.000 -0.086 0.000 1.027 57 F HN 0.657 nan 8.300 nan 0.000 0.497 58 D N -1.282 119.064 120.400 -0.091 0.000 2.363 58 D HA -0.131 4.504 4.640 -0.007 0.000 0.220 58 D C 0.512 176.701 176.300 -0.186 0.000 0.994 58 D CA 0.468 54.371 54.000 -0.163 0.000 0.890 58 D CB -1.142 39.625 40.800 -0.055 0.000 0.906 58 D HN 0.455 nan 8.370 nan 0.000 0.530 59 N N 0.435 119.033 118.700 -0.171 0.000 2.644 59 N HA 0.125 4.861 4.740 -0.007 0.000 0.313 59 N C -1.881 173.529 175.510 -0.166 0.000 1.863 59 N CA -1.299 51.664 53.050 -0.145 0.000 0.918 59 N CB 1.006 39.441 38.487 -0.087 0.000 1.320 59 N HN -0.069 nan 8.380 nan 0.000 0.490 60 P HA -0.068 nan 4.420 nan 0.000 0.223 60 P C 0.460 177.533 177.300 -0.379 0.000 1.151 60 P CA 0.942 63.817 63.100 -0.374 0.000 0.787 60 P CB 0.384 31.797 31.700 -0.478 0.000 0.788 61 E N 0.524 120.568 120.200 -0.261 0.000 2.171 61 E HA -0.182 4.164 4.350 -0.007 0.000 0.197 61 E C 2.182 178.665 176.600 -0.195 0.000 0.997 61 E CA 1.031 57.300 56.400 -0.219 0.000 0.810 61 E CB -0.701 28.907 29.700 -0.154 0.000 0.738 61 E HN 0.269 nan 8.360 nan 0.000 0.467 62 R N -0.261 120.161 120.500 -0.131 0.000 2.159 62 R HA -0.154 4.181 4.340 -0.007 0.000 0.237 62 R C 1.375 177.675 176.300 -0.001 0.000 1.131 62 R CA 1.679 57.751 56.100 -0.048 0.000 0.982 62 R CB -0.113 30.195 30.300 0.013 0.000 0.868 62 R HN 0.515 nan 8.270 nan 0.000 0.453 63 Y N -2.064 118.147 120.300 -0.148 0.000 2.610 63 Y HA 0.451 4.997 4.550 -0.007 0.000 0.254 63 Y C -0.604 175.170 175.900 -0.210 0.000 1.110 63 Y CA -0.846 57.160 58.100 -0.156 0.000 1.238 63 Y CB 0.400 38.809 38.460 -0.085 0.000 1.322 63 Y HN -0.340 nan 8.280 nan 0.000 0.547 64 K N 2.054 122.138 120.400 -0.527 0.000 2.292 64 K HA 0.308 4.624 4.320 -0.007 0.000 0.257 64 K C -0.736 175.623 176.600 -0.402 0.000 0.940 64 K CA -0.801 55.213 56.287 -0.454 0.000 0.811 64 K CB 1.318 33.534 32.500 -0.475 0.000 1.120 64 K HN 0.221 nan 8.250 nan 0.000 0.428 65 H N 1.608 120.561 119.070 -0.196 0.000 2.597 65 H HA 0.103 4.653 4.556 -0.010 0.000 0.370 65 H C 0.426 175.619 175.328 -0.226 0.000 1.281 65 H CA 0.242 56.072 56.048 -0.365 0.000 1.422 65 H CB 0.373 29.737 29.762 -0.663 0.000 1.524 65 H HN 0.616 nan 8.280 nan 0.000 0.607 66 F N -2.116 117.866 119.950 0.053 0.000 2.825 66 F HA -0.225 4.299 4.527 -0.004 0.000 0.358 66 F C 0.176 175.946 175.800 -0.051 0.000 0.639 66 F CA 0.231 58.230 58.000 -0.001 0.000 1.153 66 F CB -1.853 37.145 39.000 -0.003 0.000 1.610 66 F HN 0.166 nan 8.300 nan 0.000 0.305 67 V N 1.014 120.942 119.914 0.022 0.000 2.293 67 V HA 0.180 4.296 4.120 -0.007 0.000 0.275 67 V C 1.140 177.191 176.094 -0.071 0.000 1.021 67 V CA -0.421 61.849 62.300 -0.051 0.000 0.815 67 V CB 1.531 33.273 31.823 -0.135 0.000 1.025 67 V HN 0.252 nan 8.190 nan 0.000 0.448 68 K N 4.560 124.935 120.400 -0.043 0.000 1.991 68 K HA 0.106 4.422 4.320 -0.007 0.000 0.207 68 K C 1.031 177.593 176.600 -0.063 0.000 1.045 68 K CA 0.884 57.145 56.287 -0.044 0.000 0.937 68 K CB 0.330 32.818 32.500 -0.022 0.000 0.720 68 K HN 0.530 nan 8.250 nan 0.000 0.438 69 R N -0.681 119.778 120.500 -0.067 0.000 2.795 69 R HA 0.392 4.727 4.340 -0.007 0.000 0.275 69 R C -2.054 174.189 176.300 -0.096 0.000 0.981 69 R CA -0.755 55.302 56.100 -0.072 0.000 0.917 69 R CB 2.200 32.468 30.300 -0.052 0.000 1.202 69 R HN 0.329 nan 8.270 nan 0.000 0.469 70 C N 3.090 122.328 119.300 -0.104 0.000 3.006 70 C HA 0.680 5.135 4.460 -0.007 0.000 0.359 70 C C -1.742 173.182 174.990 -0.111 0.000 1.103 70 C CA -0.543 58.396 59.018 -0.130 0.000 1.286 70 C CB 1.316 28.941 27.740 -0.192 0.000 1.694 70 C HN 1.061 nan 8.230 nan 0.000 0.511 71 R N 4.901 125.341 120.500 -0.100 0.000 2.710 71 R HA 0.705 5.040 4.340 -0.007 0.000 0.270 71 R C -1.783 174.482 176.300 -0.058 0.000 1.021 71 R CA -0.957 55.100 56.100 -0.071 0.000 0.889 71 R CB 0.915 31.188 30.300 -0.046 0.000 1.243 71 R HN 0.632 nan 8.270 nan 0.000 0.464 72 L N 2.877 124.084 121.223 -0.026 0.000 2.380 72 L HA 0.274 4.609 4.340 -0.007 0.000 0.273 72 L C 1.344 178.224 176.870 0.016 0.000 1.138 72 L CA -0.261 54.588 54.840 0.015 0.000 0.832 72 L CB 1.001 43.087 42.059 0.044 0.000 1.124 72 L HN 0.753 nan 8.230 nan 0.000 0.454 73 I N -1.369 119.220 120.570 0.031 0.000 4.018 73 I HA 0.291 4.457 4.170 -0.007 0.000 0.337 73 I C 0.480 176.618 176.117 0.035 0.000 1.327 73 I CA 0.078 61.393 61.300 0.026 0.000 1.100 73 I CB 0.872 38.886 38.000 0.023 0.000 1.025 73 I HN 0.455 nan 8.210 nan 0.000 0.396 74 S N 0.322 116.051 115.700 0.049 0.000 2.548 74 S HA 0.646 5.112 4.470 -0.007 0.000 0.278 74 S C -0.255 174.376 174.600 0.051 0.000 1.150 74 S CA 0.261 58.488 58.200 0.044 0.000 0.907 74 S CB 1.055 64.283 63.200 0.045 0.000 1.108 74 S HN 1.143 nan 8.310 nan 0.000 0.459 75 G N 2.354 111.174 108.800 0.034 0.000 2.725 75 G HA2 0.182 4.138 3.960 -0.007 0.000 0.220 75 G HA3 0.182 4.138 3.960 -0.007 0.000 0.220 75 G C -0.042 174.877 174.900 0.031 0.000 1.357 75 G CA 0.626 45.742 45.100 0.027 0.000 0.866 75 G HN 1.549 nan 8.290 nan 0.000 0.548 76 D N -1.367 119.047 120.400 0.023 0.000 2.527 76 D HA 0.626 5.262 4.640 -0.007 0.000 0.224 76 D C 2.058 178.375 176.300 0.028 0.000 1.217 76 D CA 1.585 55.598 54.000 0.022 0.000 0.819 76 D CB 0.167 40.973 40.800 0.010 0.000 1.061 76 D HN 2.524 nan 8.370 nan 0.000 0.515 77 G N 0.204 109.026 108.800 0.036 0.000 2.227 77 G HA2 -0.098 3.858 3.960 -0.007 0.000 0.168 77 G HA3 -0.098 3.858 3.960 -0.007 0.000 0.168 77 G C -0.110 174.769 174.900 -0.036 0.000 1.006 77 G CA 0.204 45.331 45.100 0.046 0.000 0.684 77 G HN 0.425 nan 8.290 nan 0.000 0.489 78 D N -0.088 120.278 120.400 -0.058 0.000 2.529 78 D HA 0.525 5.161 4.640 -0.007 0.000 0.273 78 D C 0.984 177.198 176.300 -0.144 0.000 1.197 78 D CA -0.469 53.477 54.000 -0.090 0.000 1.070 78 D CB 1.040 41.809 40.800 -0.053 0.000 1.134 78 D HN 0.070 nan 8.370 nan 0.000 0.590 79 V N 0.319 120.156 119.914 -0.129 0.000 2.617 79 V HA 0.303 4.419 4.120 -0.007 0.000 0.304 79 V C 1.555 177.596 176.094 -0.089 0.000 1.040 79 V CA 1.796 64.019 62.300 -0.128 0.000 1.149 79 V CB 0.356 32.133 31.823 -0.078 0.000 0.914 79 V HN 0.937 nan 8.190 nan 0.000 0.487 80 G N 3.752 112.497 108.800 -0.091 0.000 2.232 80 G HA2 -0.235 3.721 3.960 -0.007 0.000 0.226 80 G HA3 -0.235 3.721 3.960 -0.007 0.000 0.226 80 G C 0.445 175.324 174.900 -0.034 0.000 0.996 80 G CA 0.089 45.165 45.100 -0.039 0.000 0.626 80 G HN 0.760 nan 8.290 nan 0.000 0.509 81 S N 0.019 115.668 115.700 -0.084 0.000 2.558 81 S HA 0.438 4.904 4.470 -0.007 0.000 0.288 81 S C 0.376 175.037 174.600 0.101 0.000 1.318 81 S CA 0.302 58.497 58.200 -0.008 0.000 1.056 81 S CB 1.762 64.952 63.200 -0.018 0.000 0.853 81 S HN 0.851 nan 8.310 nan 0.000 0.505 82 V N 4.817 124.839 119.914 0.179 0.000 2.448 82 V HA 0.473 4.588 4.120 -0.007 0.000 0.295 82 V C 0.160 176.380 176.094 0.210 0.000 1.025 82 V CA -0.896 61.540 62.300 0.227 0.000 0.859 82 V CB 1.460 33.359 31.823 0.128 0.000 0.988 82 V HN 0.892 nan 8.190 nan 0.000 0.431 83 R N 2.719 123.333 120.500 0.191 0.000 2.532 83 R HA 0.731 5.067 4.340 -0.007 0.000 0.295 83 R C -0.589 175.683 176.300 -0.047 0.000 0.968 83 R CA -0.737 55.345 56.100 -0.029 0.000 0.916 83 R CB 2.200 32.298 30.300 -0.337 0.000 1.124 83 R HN 0.686 nan 8.270 nan 0.000 0.463 84 E N 2.492 122.657 120.200 -0.057 0.000 2.156 84 E HA 0.288 4.633 4.350 -0.007 0.000 0.279 84 E C -1.251 175.296 176.600 -0.088 0.000 0.965 84 E CA -0.875 55.495 56.400 -0.050 0.000 0.789 84 E CB 1.733 31.417 29.700 -0.026 0.000 1.098 84 E HN 0.419 nan 8.360 nan 0.000 0.397 85 V N 3.790 123.650 119.914 -0.089 0.000 2.495 85 V HA 0.290 4.405 4.120 -0.007 0.000 0.298 85 V C -0.194 175.860 176.094 -0.066 0.000 1.031 85 V CA -0.735 61.501 62.300 -0.107 0.000 0.871 85 V CB 2.096 33.831 31.823 -0.147 0.000 0.988 85 V HN 0.727 nan 8.190 nan 0.000 0.432 86 T N 4.429 118.947 114.554 -0.059 0.000 2.733 86 T HA 0.449 4.795 4.350 -0.007 0.000 0.294 86 T C -0.202 174.484 174.700 -0.024 0.000 0.956 86 T CA -0.207 61.872 62.100 -0.035 0.000 0.987 86 T CB 1.097 69.947 68.868 -0.029 0.000 0.920 86 T HN 0.346 nan 8.240 nan 0.000 0.470 87 V N 5.709 125.617 119.914 -0.011 0.000 2.407 87 V HA 0.431 4.546 4.120 -0.007 0.000 0.278 87 V C 0.247 176.361 176.094 0.033 0.000 1.037 87 V CA -0.965 61.342 62.300 0.011 0.000 0.900 87 V CB 0.741 32.562 31.823 -0.004 0.000 0.983 87 V HN 0.812 nan 8.190 nan 0.000 0.459 88 I N 3.750 124.370 120.570 0.082 0.000 2.385 88 I HA 0.881 5.046 4.170 -0.007 0.000 0.294 88 I C 0.289 176.475 176.117 0.115 0.000 0.988 88 I CA 0.449 61.807 61.300 0.096 0.000 1.265 88 I CB 1.588 39.653 38.000 0.108 0.000 1.388 88 I HN 0.668 nan 8.210 nan 0.000 0.480 89 S N 2.619 118.352 115.700 0.054 0.000 2.843 89 S HA 0.656 5.122 4.470 -0.007 0.000 0.301 89 S C 0.872 175.479 174.600 0.013 0.000 1.206 89 S CA -0.288 57.915 58.200 0.006 0.000 0.875 89 S CB 0.643 63.815 63.200 -0.047 0.000 1.248 89 S HN 0.906 nan 8.310 nan 0.000 0.555 90 G N -0.015 108.776 108.800 -0.015 0.000 2.471 90 G HA2 0.179 4.134 3.960 -0.007 0.000 0.219 90 G HA3 0.179 4.134 3.960 -0.007 0.000 0.219 90 G C 0.515 175.408 174.900 -0.012 0.000 1.125 90 G CA 0.370 45.464 45.100 -0.010 0.000 0.775 90 G HN 0.541 nan 8.290 nan 0.000 0.548 91 L N 0.376 121.588 121.223 -0.018 0.000 2.454 91 L HA 0.329 4.665 4.340 -0.007 0.000 0.256 91 L C -1.813 175.054 176.870 -0.005 0.000 1.136 91 L CA -2.079 52.752 54.840 -0.015 0.000 0.804 91 L CB 0.460 42.507 42.059 -0.021 0.000 1.181 91 L HN -0.105 nan 8.230 nan 0.000 0.469 92 P HA 0.038 nan 4.420 nan 0.000 0.270 92 P C -0.889 176.412 177.300 0.001 0.000 1.227 92 P CA -0.338 62.762 63.100 -0.001 0.000 0.788 92 P CB 0.372 32.071 31.700 -0.003 0.000 0.926 93 A N 1.689 124.511 122.820 0.003 0.000 2.520 93 A HA 0.445 4.761 4.320 -0.007 0.000 0.245 93 A C 0.407 177.990 177.584 -0.001 0.000 1.072 93 A CA 0.354 52.393 52.037 0.003 0.000 0.761 93 A CB -0.667 18.335 19.000 0.003 0.000 1.004 93 A HN 0.542 nan 8.150 nan 0.000 0.499 94 S N 1.249 116.948 115.700 -0.002 0.000 2.568 94 S HA 0.724 5.189 4.470 -0.007 0.000 0.293 94 S C -0.276 174.320 174.600 -0.006 0.000 1.089 94 S CA -0.409 57.789 58.200 -0.003 0.000 0.945 94 S CB 1.695 64.893 63.200 -0.003 0.000 1.077 94 S HN 0.955 nan 8.310 nan 0.000 0.485 95 T N 0.803 115.354 114.554 -0.004 0.000 2.867 95 T HA 0.668 5.014 4.350 -0.007 0.000 0.282 95 T C -0.622 174.077 174.700 -0.002 0.000 1.000 95 T CA -0.327 61.769 62.100 -0.007 0.000 1.042 95 T CB 0.961 69.825 68.868 -0.006 0.000 0.973 95 T HN 0.822 nan 8.240 nan 0.000 0.465 96 S N 2.507 118.202 115.700 -0.007 0.000 2.538 96 S HA 0.705 5.170 4.470 -0.007 0.000 0.288 96 S C -0.600 174.005 174.600 0.008 0.000 1.108 96 S CA -0.656 57.547 58.200 0.006 0.000 0.971 96 S CB 1.348 64.547 63.200 -0.002 0.000 1.041 96 S HN 0.993 nan 8.310 nan 0.000 0.483 97 T N 1.623 116.201 114.554 0.040 0.000 2.807 97 T HA 0.717 5.062 4.350 -0.007 0.000 0.279 97 T C -0.929 173.838 174.700 0.111 0.000 0.993 97 T CA -0.760 61.373 62.100 0.055 0.000 0.970 97 T CB 1.308 70.212 68.868 0.059 0.000 0.950 97 T HN 0.634 nan 8.240 nan 0.000 0.441 98 E N 1.677 121.954 120.200 0.129 0.000 2.272 98 E HA 0.501 4.847 4.350 -0.007 0.000 0.269 98 E C -0.845 175.982 176.600 0.379 0.000 0.877 98 E CA -0.998 55.559 56.400 0.262 0.000 0.755 98 E CB 2.818 32.616 29.700 0.164 0.000 1.192 98 E HN 0.600 nan 8.360 nan 0.000 0.422 99 R N 2.417 123.168 120.500 0.419 0.000 2.494 99 R HA 0.325 4.661 4.340 -0.007 0.000 0.305 99 R C -1.177 175.263 176.300 0.233 0.000 0.959 99 R CA -0.950 55.333 56.100 0.306 0.000 0.864 99 R CB 0.949 31.358 30.300 0.181 0.000 1.159 99 R HN 0.387 nan 8.270 nan 0.000 0.446 100 L N 4.656 125.765 121.223 -0.189 0.000 2.385 100 L HA 0.152 4.488 4.340 -0.007 0.000 0.281 100 L C 0.488 177.301 176.870 -0.095 0.000 1.106 100 L CA 0.721 55.314 54.840 -0.410 0.000 0.856 100 L CB 0.870 42.279 42.059 -1.084 0.000 1.186 100 L HN 0.766 nan 8.230 nan 0.000 0.453 101 E N 4.623 124.865 120.200 0.071 0.000 2.166 101 E HA 0.099 4.444 4.350 -0.007 0.000 0.192 101 E C -0.466 176.256 176.600 0.204 0.000 0.967 101 E CA 0.619 57.094 56.400 0.124 0.000 0.840 101 E CB 0.457 30.247 29.700 0.151 0.000 0.795 101 E HN 0.502 nan 8.360 nan 0.000 0.470 102 F N 0.031 119.998 119.950 0.027 0.000 2.635 102 F HA 0.401 4.924 4.527 -0.008 0.000 0.314 102 F C -1.704 174.130 175.800 0.058 0.000 1.119 102 F CA -0.834 57.188 58.000 0.035 0.000 1.000 102 F CB 1.468 40.494 39.000 0.044 0.000 1.278 102 F HN -0.371 nan 8.300 nan 0.000 0.446 103 V N 4.326 123.810 119.914 -0.716 0.000 2.808 103 V HA 0.422 4.537 4.120 -0.007 0.000 0.308 103 V C -1.722 173.922 176.094 -0.750 0.000 1.099 103 V CA -0.604 61.418 62.300 -0.463 0.000 0.920 103 V CB 2.050 33.785 31.823 -0.146 0.000 1.014 103 V HN 0.691 nan 8.190 nan 0.000 0.425 104 D N 2.493 122.640 120.400 -0.421 0.000 2.421 104 D HA 0.306 4.942 4.640 -0.007 0.000 0.254 104 D C 0.454 176.673 176.300 -0.135 0.000 1.238 104 D CA -0.276 53.566 54.000 -0.264 0.000 0.919 104 D CB 1.557 42.257 40.800 -0.166 0.000 1.152 104 D HN 0.560 nan 8.370 nan 0.000 0.552 105 D N 2.041 122.425 120.400 -0.028 0.000 2.219 105 D HA -0.128 4.507 4.640 -0.007 0.000 0.205 105 D C 0.632 176.812 176.300 -0.200 0.000 0.970 105 D CA 0.748 54.764 54.000 0.027 0.000 0.851 105 D CB 0.643 41.534 40.800 0.152 0.000 0.943 105 D HN 0.462 nan 8.370 nan 0.000 0.488 106 D N 0.358 120.677 120.400 -0.135 0.000 2.120 106 D HA -0.080 4.555 4.640 -0.007 0.000 0.202 106 D C 1.687 177.789 176.300 -0.331 0.000 0.972 106 D CA 0.981 54.866 54.000 -0.192 0.000 0.837 106 D CB -0.409 40.324 40.800 -0.112 0.000 0.989 106 D HN 0.333 nan 8.370 nan 0.000 0.469 107 H N -0.028 118.879 119.070 -0.271 0.000 2.551 107 H HA 0.300 4.851 4.556 -0.008 0.000 0.266 107 H C -0.092 174.940 175.328 -0.493 0.000 0.977 107 H CA 0.160 56.032 56.048 -0.293 0.000 1.163 107 H CB 0.120 29.764 29.762 -0.198 0.000 1.381 107 H HN -0.069 nan 8.280 nan 0.000 0.581 108 R N -0.183 119.897 120.500 -0.699 0.000 3.152 108 R HA -0.105 4.230 4.340 -0.007 0.000 0.252 108 R C -1.414 174.386 176.300 -0.833 0.000 0.930 108 R CA 0.182 55.424 56.100 -1.431 0.000 0.642 108 R CB -2.075 27.492 30.300 -1.222 0.000 1.205 108 R HN 0.043 nan 8.270 nan 0.000 0.452 109 V N 1.920 121.546 119.914 -0.479 0.000 2.588 109 V HA 0.660 4.775 4.120 -0.007 0.000 0.304 109 V C -0.059 176.189 176.094 0.257 0.000 1.042 109 V CA -0.807 61.439 62.300 -0.090 0.000 0.877 109 V CB 2.256 33.885 31.823 -0.323 0.000 0.996 109 V HN 0.337 nan 8.190 nan 0.000 0.425 110 L N 3.566 125.017 121.223 0.380 0.000 2.436 110 L HA 0.798 5.133 4.340 -0.007 0.000 0.268 110 L C -0.661 176.439 176.870 0.383 0.000 0.974 110 L CA 0.174 55.249 54.840 0.393 0.000 0.826 110 L CB 2.351 44.652 42.059 0.404 0.000 1.291 110 L HN 0.703 nan 8.230 nan 0.000 0.406 111 S N 4.349 120.277 115.700 0.379 0.000 2.521 111 S HA 0.778 5.244 4.470 -0.007 0.000 0.295 111 S C -1.001 173.818 174.600 0.364 0.000 1.098 111 S CA -0.495 57.898 58.200 0.322 0.000 0.999 111 S CB 1.540 64.891 63.200 0.252 0.000 1.034 111 S HN 0.539 nan 8.310 nan 0.000 0.483 112 F N 0.761 120.847 119.950 0.227 0.000 2.643 112 F HA 0.880 5.403 4.527 -0.006 0.000 0.314 112 F C -0.831 175.102 175.800 0.222 0.000 1.096 112 F CA -1.269 56.874 58.000 0.239 0.000 0.953 112 F CB 1.429 40.662 39.000 0.388 0.000 1.345 112 F HN 0.613 nan 8.300 nan 0.000 0.468 113 R N 1.358 122.064 120.500 0.344 0.000 2.698 113 R HA 0.742 5.077 4.340 -0.007 0.000 0.275 113 R C -2.157 174.366 176.300 0.372 0.000 1.001 113 R CA -1.083 55.138 56.100 0.202 0.000 0.896 113 R CB 1.747 32.119 30.300 0.119 0.000 1.218 113 R HN 0.615 nan 8.270 nan 0.000 0.462 114 V N 3.349 123.456 119.914 0.322 0.000 2.521 114 V HA 0.001 4.117 4.120 -0.007 0.000 0.286 114 V C 1.499 177.704 176.094 0.184 0.000 1.034 114 V CA 0.077 62.541 62.300 0.274 0.000 1.045 114 V CB 1.186 33.156 31.823 0.245 0.000 0.974 114 V HN 0.770 nan 8.190 nan 0.000 0.480 115 V N 2.639 122.649 119.914 0.160 0.000 2.581 115 V HA 0.649 4.765 4.120 -0.007 0.000 0.240 115 V C 0.834 176.982 176.094 0.091 0.000 1.054 115 V CA 1.124 63.495 62.300 0.117 0.000 1.076 115 V CB -0.265 31.625 31.823 0.111 0.000 0.748 115 V HN 0.911 nan 8.190 nan 0.000 0.474 121 L N 3.861 125.110 121.223 0.044 0.000 2.363 121 L HA 0.514 4.850 4.340 -0.007 0.000 0.286 121 L C -0.470 176.456 176.870 0.093 0.000 1.106 121 L CA -0.627 54.261 54.840 0.080 0.000 0.859 121 L CB 1.126 43.249 42.059 0.108 0.000 1.223 121 L HN 0.175 nan 8.230 nan 0.000 0.446 122 K N 2.795 123.248 120.400 0.089 0.000 2.098 122 K HA 0.366 4.682 4.320 -0.007 0.000 0.258 122 K C 0.466 177.132 176.600 0.110 0.000 0.973 122 K CA -0.593 55.747 56.287 0.089 0.000 0.898 122 K CB 0.725 33.263 32.500 0.063 0.000 1.057 122 K HN 0.399 nan 8.250 nan 0.000 0.447 123 N N 0.862 119.629 118.700 0.112 0.000 2.740 123 N HA -0.275 4.460 4.740 -0.007 0.000 0.248 123 N C -0.701 174.879 175.510 0.118 0.000 1.062 123 N CA 0.593 53.705 53.050 0.103 0.000 0.704 123 N CB -1.838 36.689 38.487 0.068 0.000 0.968 123 N HN 0.596 nan 8.380 nan 0.000 0.547 124 Y N 1.835 122.158 120.300 0.038 0.000 2.511 124 Y HA 0.153 4.700 4.550 -0.005 0.000 0.332 124 Y C 0.896 176.773 175.900 -0.038 0.000 1.177 124 Y CA 0.361 58.469 58.100 0.013 0.000 1.422 124 Y CB 0.572 39.038 38.460 0.010 0.000 1.271 124 Y HN 0.188 nan 8.280 nan 0.000 0.550 125 K N 3.311 123.381 120.400 -0.551 0.000 2.532 125 K HA 0.752 5.068 4.320 -0.007 0.000 0.265 125 K C -1.685 174.534 176.600 -0.635 0.000 0.948 125 K CA -0.852 55.154 56.287 -0.468 0.000 0.842 125 K CB 1.872 34.254 32.500 -0.197 0.000 1.392 125 K HN 0.615 nan 8.250 nan 0.000 0.436 126 S N 0.066 115.454 115.700 -0.521 0.000 2.550 126 S HA 0.600 5.066 4.470 -0.007 0.000 0.270 126 S C -1.194 173.377 174.600 -0.048 0.000 1.145 126 S CA -0.733 57.317 58.200 -0.250 0.000 0.852 126 S CB 1.794 64.930 63.200 -0.108 0.000 1.119 126 S HN 0.390 nan 8.310 nan 0.000 0.465 127 V N 1.854 121.831 119.914 0.105 0.000 2.540 127 V HA 0.700 4.816 4.120 -0.007 0.000 0.302 127 V C -0.384 175.905 176.094 0.325 0.000 1.035 127 V CA -0.379 62.025 62.300 0.174 0.000 0.873 127 V CB 1.836 33.689 31.823 0.050 0.000 0.992 127 V HN 1.056 nan 8.190 nan 0.000 0.428 128 T N 3.271 118.028 114.554 0.339 0.000 2.824 128 T HA 0.619 4.964 4.350 -0.007 0.000 0.282 128 T C -0.244 174.655 174.700 0.333 0.000 0.993 128 T CA -0.537 61.794 62.100 0.384 0.000 0.967 128 T CB 1.578 70.671 68.868 0.374 0.000 0.960 128 T HN 0.870 nan 8.240 nan 0.000 0.441 129 S N 1.519 117.424 115.700 0.341 0.000 2.526 129 S HA 0.808 5.274 4.470 -0.007 0.000 0.293 129 S C -0.885 173.812 174.600 0.162 0.000 1.092 129 S CA -0.741 57.583 58.200 0.206 0.000 0.980 129 S CB 1.465 64.817 63.200 0.253 0.000 1.048 129 S HN 0.430 nan 8.310 nan 0.000 0.483 130 V N 3.321 123.269 119.914 0.057 0.000 2.444 130 V HA 0.565 4.680 4.120 -0.007 0.000 0.294 130 V C -0.841 175.244 176.094 -0.015 0.000 1.022 130 V CA -0.719 61.616 62.300 0.058 0.000 0.850 130 V CB 1.336 33.225 31.823 0.109 0.000 0.992 130 V HN 0.968 nan 8.190 nan 0.000 0.426 131 N N 3.576 122.302 118.700 0.043 0.000 2.352 131 N HA 0.367 5.102 4.740 -0.007 0.000 0.291 131 N C -0.924 174.575 175.510 -0.019 0.000 1.040 131 N CA -0.579 52.464 53.050 -0.012 0.000 0.864 131 N CB 3.126 41.661 38.487 0.080 0.000 1.440 131 N HN 0.768 nan 8.380 nan 0.000 0.483 132 E N 1.928 122.004 120.200 -0.207 0.000 2.242 132 E HA 0.526 4.872 4.350 -0.007 0.000 0.275 132 E C -1.213 175.104 176.600 -0.473 0.000 1.002 132 E CA -0.319 55.963 56.400 -0.197 0.000 0.841 132 E CB 1.005 30.613 29.700 -0.153 0.000 1.109 132 E HN 0.327 nan 8.360 nan 0.000 0.394 133 F N 2.114 121.796 119.950 -0.446 0.000 2.629 133 F HA 0.455 4.977 4.527 -0.008 0.000 0.316 133 F C -0.838 174.703 175.800 -0.432 0.000 1.081 133 F CA -1.144 56.545 58.000 -0.518 0.000 0.954 133 F CB 1.395 39.850 39.000 -0.907 0.000 1.337 133 F HN 0.322 nan 8.300 nan 0.000 0.474 134 L N 1.882 123.098 121.223 -0.013 0.000 2.346 134 L HA 0.729 5.064 4.340 -0.007 0.000 0.276 134 L C -0.494 176.491 176.870 0.192 0.000 1.006 134 L CA -0.152 54.727 54.840 0.065 0.000 0.817 134 L CB 1.356 43.441 42.059 0.042 0.000 1.272 134 L HN 0.705 nan 8.230 nan 0.000 0.421 135 N N 2.840 121.694 118.700 0.258 0.000 2.437 135 N HA 0.711 5.447 4.740 -0.007 0.000 0.259 135 N C -0.376 175.220 175.510 0.143 0.000 0.983 135 N CA 0.190 53.394 53.050 0.255 0.000 0.937 135 N CB 1.172 39.833 38.487 0.289 0.000 1.122 135 N HN 1.023 nan 8.380 nan 0.000 0.499 139 G N 2.130 110.969 108.800 0.064 0.000 2.184 139 G HA2 -0.239 3.716 3.960 -0.007 0.000 0.264 139 G HA3 -0.239 3.716 3.960 -0.007 0.000 0.264 139 G C -0.138 174.804 174.900 0.071 0.000 0.975 139 G CA 0.970 46.105 45.100 0.059 0.000 0.642 139 G HN 0.647 nan 8.290 nan 0.000 0.536 140 K N 0.203 120.661 120.400 0.097 0.000 2.110 140 K HA 0.625 4.941 4.320 -0.007 0.000 0.263 140 K C 0.790 177.495 176.600 0.175 0.000 0.975 140 K CA -0.321 56.038 56.287 0.119 0.000 0.895 140 K CB 2.372 34.941 32.500 0.115 0.000 1.060 140 K HN 0.483 nan 8.250 nan 0.000 0.448 141 V N 0.142 120.147 119.914 0.152 0.000 2.863 141 V HA 0.596 4.711 4.120 -0.007 0.000 0.307 141 V C -0.698 175.550 176.094 0.257 0.000 1.061 141 V CA -0.374 62.008 62.300 0.137 0.000 1.024 141 V CB 0.350 32.206 31.823 0.055 0.000 1.049 141 V HN 0.851 nan 8.190 nan 0.000 0.471 142 Y N -0.462 119.913 120.300 0.124 0.000 2.705 142 Y HA 0.858 5.403 4.550 -0.008 0.000 0.332 142 Y C -0.559 175.400 175.900 0.098 0.000 1.221 142 Y CA -0.944 57.196 58.100 0.068 0.000 1.059 142 Y CB 1.298 39.744 38.460 -0.023 0.000 1.298 142 Y HN 0.636 nan 8.280 nan 0.000 0.459 143 T N 1.699 116.373 114.554 0.199 0.000 2.887 143 T HA 0.633 4.978 4.350 -0.007 0.000 0.288 143 T C -1.410 173.416 174.700 0.210 0.000 1.021 143 T CA -0.691 61.500 62.100 0.152 0.000 1.000 143 T CB 1.740 70.669 68.868 0.100 0.000 1.034 143 T HN 0.584 nan 8.240 nan 0.000 0.467 144 V N 3.270 123.327 119.914 0.238 0.000 2.409 144 V HA 0.424 4.539 4.120 -0.007 0.000 0.291 144 V C -0.209 175.976 176.094 0.150 0.000 1.020 144 V CA -0.745 61.661 62.300 0.176 0.000 0.848 144 V CB 1.647 33.574 31.823 0.172 0.000 0.990 144 V HN 0.698 nan 8.190 nan 0.000 0.430 145 V N 6.807 126.784 119.914 0.104 0.000 2.407 145 V HA 0.459 4.575 4.120 -0.007 0.000 0.278 145 V C -0.087 176.059 176.094 0.085 0.000 1.037 145 V CA -0.413 61.950 62.300 0.104 0.000 0.900 145 V CB 1.486 33.362 31.823 0.088 0.000 0.983 145 V HN 0.622 nan 8.190 nan 0.000 0.459 146 L N 4.724 125.999 121.223 0.086 0.000 2.313 146 L HA 0.638 4.974 4.340 -0.007 0.000 0.283 146 L C -0.126 176.780 176.870 0.060 0.000 1.013 146 L CA -0.291 54.539 54.840 -0.018 0.000 0.816 146 L CB 1.739 43.667 42.059 -0.217 0.000 1.236 146 L HN 0.682 nan 8.230 nan 0.000 0.419 147 E N 2.728 122.969 120.200 0.068 0.000 2.185 147 E HA 0.417 4.762 4.350 -0.007 0.000 0.261 147 E C -1.033 175.645 176.600 0.131 0.000 0.879 147 E CA -0.492 56.018 56.400 0.184 0.000 0.756 147 E CB 1.567 31.420 29.700 0.255 0.000 1.152 147 E HN 0.617 nan 8.360 nan 0.000 0.416 148 S N 3.669 119.476 115.700 0.180 0.000 2.509 148 S HA 0.633 5.099 4.470 -0.007 0.000 0.297 148 S C -0.740 173.911 174.600 0.085 0.000 1.118 148 S CA -0.705 57.544 58.200 0.082 0.000 1.074 148 S CB 0.655 63.945 63.200 0.149 0.000 1.038 148 S HN 0.548 nan 8.310 nan 0.000 0.498 149 Y N -1.037 119.210 120.300 -0.087 0.000 2.581 149 Y HA 0.859 5.405 4.550 -0.006 0.000 0.345 149 Y C -0.887 174.857 175.900 -0.260 0.000 1.036 149 Y CA -1.020 56.923 58.100 -0.262 0.000 1.042 149 Y CB 1.395 39.666 38.460 -0.316 0.000 1.289 149 Y HN 0.602 nan 8.280 nan 0.000 0.471 150 T N 2.662 117.159 114.554 -0.095 0.000 2.886 150 T HA 0.632 4.978 4.350 -0.007 0.000 0.292 150 T C -1.712 172.965 174.700 -0.039 0.000 1.012 150 T CA -0.709 61.363 62.100 -0.047 0.000 0.982 150 T CB 1.625 70.453 68.868 -0.066 0.000 1.018 150 T HN 0.850 nan 8.240 nan 0.000 0.451 151 V N 1.935 121.901 119.914 0.086 0.000 3.120 151 V HA 0.440 4.555 4.120 -0.007 0.000 0.303 151 V C -1.589 174.567 176.094 0.102 0.000 1.238 151 V CA -0.948 61.416 62.300 0.106 0.000 1.008 151 V CB 2.440 34.380 31.823 0.196 0.000 1.064 151 V HN 0.870 nan 8.190 nan 0.000 0.434 152 D N 4.143 124.597 120.400 0.090 0.000 2.389 152 D HA 0.358 4.994 4.640 -0.007 0.000 0.247 152 D C 0.189 176.535 176.300 0.076 0.000 1.128 152 D CA 0.468 54.511 54.000 0.072 0.000 0.884 152 D CB 1.031 41.867 40.800 0.061 0.000 1.194 152 D HN 0.500 nan 8.370 nan 0.000 0.441 153 I N 4.146 124.753 120.570 0.062 0.000 2.436 153 I HA 0.105 4.271 4.170 -0.007 0.000 0.289 153 I C -1.851 174.290 176.117 0.040 0.000 1.083 153 I CA -1.617 59.716 61.300 0.055 0.000 1.372 153 I CB 0.318 38.346 38.000 0.047 0.000 1.408 153 I HN 0.053 nan 8.210 nan 0.000 0.516 154 P HA 0.071 nan 4.420 nan 0.000 0.271 154 P C -0.541 176.765 177.300 0.011 0.000 1.218 154 P CA -0.429 62.683 63.100 0.020 0.000 0.780 154 P CB 0.434 32.139 31.700 0.008 0.000 0.901 155 E N 1.514 121.719 120.200 0.008 0.000 2.493 155 E HA 0.169 4.515 4.350 -0.007 0.000 0.255 155 E C 1.354 177.952 176.600 -0.003 0.000 0.999 155 E CA 1.346 57.748 56.400 0.004 0.000 0.934 155 E CB -0.108 29.594 29.700 0.004 0.000 0.940 155 E HN 0.826 nan 8.360 nan 0.000 0.473 156 G N 3.913 112.711 108.800 -0.003 0.000 2.313 156 G HA2 -0.242 3.713 3.960 -0.007 0.000 0.215 156 G HA3 -0.242 3.713 3.960 -0.007 0.000 0.215 156 G C 0.426 175.320 174.900 -0.011 0.000 1.023 156 G CA -0.235 44.860 45.100 -0.009 0.000 0.626 156 G HN 0.478 nan 8.290 nan 0.000 0.503 157 N N 1.550 120.245 118.700 -0.009 0.000 2.467 157 N HA 0.540 5.276 4.740 -0.007 0.000 0.262 157 N C 0.596 176.109 175.510 0.006 0.000 1.234 157 N CA 0.775 53.821 53.050 -0.007 0.000 0.952 157 N CB 1.055 39.541 38.487 -0.003 0.000 1.158 157 N HN 0.632 nan 8.380 nan 0.000 0.463 158 T N -3.147 111.413 114.554 0.009 0.000 2.934 158 T HA 0.231 4.577 4.350 -0.007 0.000 0.283 158 T C 0.976 175.694 174.700 0.030 0.000 1.005 158 T CA -0.723 61.388 62.100 0.017 0.000 1.041 158 T CB 1.450 70.326 68.868 0.015 0.000 1.042 158 T HN 0.573 nan 8.240 nan 0.000 0.505 159 E N 0.530 120.749 120.200 0.032 0.000 2.085 159 E HA -0.249 4.097 4.350 -0.007 0.000 0.194 159 E C 1.824 178.453 176.600 0.048 0.000 0.994 159 E CA 1.570 57.994 56.400 0.041 0.000 0.801 159 E CB -0.058 29.661 29.700 0.031 0.000 0.743 159 E HN 0.895 nan 8.360 nan 0.000 0.453 160 E N -0.039 120.184 120.200 0.038 0.000 2.110 160 E HA -0.216 4.129 4.350 -0.007 0.000 0.193 160 E C 1.421 178.055 176.600 0.056 0.000 0.988 160 E CA 1.500 57.925 56.400 0.041 0.000 0.804 160 E CB 0.062 29.780 29.700 0.029 0.000 0.745 160 E HN 0.273 nan 8.360 nan 0.000 0.458 161 D N -0.370 120.060 120.400 0.051 0.000 2.149 161 D HA -0.076 4.560 4.640 -0.007 0.000 0.201 161 D C 1.866 178.225 176.300 0.098 0.000 0.972 161 D CA 1.251 55.286 54.000 0.058 0.000 0.835 161 D CB -0.322 40.492 40.800 0.024 0.000 0.966 161 D HN 0.159 nan 8.370 nan 0.000 0.476 162 T N 0.653 115.266 114.554 0.098 0.000 2.777 162 T HA -0.133 4.212 4.350 -0.007 0.000 0.266 162 T C 1.869 176.687 174.700 0.196 0.000 1.040 162 T CA 1.057 63.245 62.100 0.148 0.000 1.141 162 T CB 0.045 68.983 68.868 0.118 0.000 0.868 162 T HN 0.118 nan 8.240 nan 0.000 0.444 163 K N 0.602 121.101 120.400 0.164 0.000 2.097 163 K HA 0.011 4.327 4.320 -0.007 0.000 0.206 163 K C 2.393 179.096 176.600 0.171 0.000 1.049 163 K CA 1.071 57.473 56.287 0.192 0.000 0.933 163 K CB -0.209 32.361 32.500 0.117 0.000 0.717 163 K HN 0.271 nan 8.250 nan 0.000 0.442 164 M N -0.075 119.608 119.600 0.139 0.000 2.086 164 M HA -0.166 4.310 4.480 -0.007 0.000 0.261 164 M C 1.897 178.286 176.300 0.148 0.000 1.067 164 M CA 1.540 56.914 55.300 0.123 0.000 1.116 164 M CB -0.190 32.473 32.600 0.104 0.000 1.348 164 M HN 0.199 nan 8.290 nan 0.000 0.407 165 F N 0.456 120.419 119.950 0.022 0.000 2.069 165 F HA -0.193 4.328 4.527 -0.009 0.000 0.298 165 F C 1.878 177.668 175.800 -0.017 0.000 1.113 165 F CA 1.917 59.913 58.000 -0.008 0.000 1.214 165 F CB -0.810 38.171 39.000 -0.031 0.000 0.978 165 F HN -0.065 nan 8.300 nan 0.000 0.474 166 V N 0.441 120.259 119.914 -0.160 0.000 2.427 166 V HA -0.265 3.850 4.120 -0.007 0.000 0.248 166 V C 2.082 178.047 176.094 -0.215 0.000 1.051 166 V CA 2.062 64.147 62.300 -0.359 0.000 1.048 166 V CB -0.839 30.753 31.823 -0.385 0.000 0.666 166 V HN 0.244 nan 8.190 nan 0.000 0.456 167 D N 0.134 120.551 120.400 0.029 0.000 2.149 167 D HA -0.146 4.490 4.640 -0.007 0.000 0.198 167 D C 2.306 178.623 176.300 0.027 0.000 0.990 167 D CA 1.867 55.940 54.000 0.122 0.000 0.839 167 D CB -0.335 40.547 40.800 0.136 0.000 0.948 167 D HN 0.391 nan 8.370 nan 0.000 0.460 168 T N -0.060 114.471 114.554 -0.038 0.000 2.737 168 T HA -0.076 4.269 4.350 -0.007 0.000 0.265 168 T C 2.218 176.883 174.700 -0.058 0.000 1.038 168 T CA 0.818 62.898 62.100 -0.035 0.000 1.144 168 T CB -0.291 68.562 68.868 -0.026 0.000 0.866 168 T HN -0.037 nan 8.240 nan 0.000 0.434 169 V N 1.351 121.155 119.914 -0.183 0.000 2.295 169 V HA -0.150 3.966 4.120 -0.007 0.000 0.246 169 V C 2.678 178.772 176.094 -0.001 0.000 1.049 169 V CA 1.375 63.604 62.300 -0.119 0.000 1.024 169 V CB -0.795 30.831 31.823 -0.329 0.000 0.648 169 V HN 0.299 nan 8.190 nan 0.000 0.447 170 V N 0.145 120.049 119.914 -0.017 0.000 2.343 170 V HA -0.280 3.835 4.120 -0.007 0.000 0.247 170 V C 2.502 178.671 176.094 0.126 0.000 1.051 170 V CA 2.347 64.699 62.300 0.087 0.000 1.036 170 V CB -0.725 31.182 31.823 0.139 0.000 0.654 170 V HN 0.537 nan 8.190 nan 0.000 0.451 171 K N 0.556 121.015 120.400 0.098 0.000 2.057 171 K HA -0.116 4.200 4.320 -0.007 0.000 0.207 171 K C 1.890 178.555 176.600 0.108 0.000 1.049 171 K CA 1.671 58.015 56.287 0.096 0.000 0.931 171 K CB -0.636 31.906 32.500 0.070 0.000 0.714 171 K HN 0.421 nan 8.250 nan 0.000 0.440 172 L N 0.677 121.964 121.223 0.106 0.000 2.131 172 L HA -0.187 4.148 4.340 -0.007 0.000 0.210 172 L C 1.876 178.902 176.870 0.261 0.000 1.092 172 L CA 1.095 56.019 54.840 0.141 0.000 0.759 172 L CB -0.583 41.511 42.059 0.058 0.000 0.903 172 L HN 0.252 nan 8.230 nan 0.000 0.435 173 N N 0.201 119.044 118.700 0.239 0.000 2.120 173 N HA -0.130 4.606 4.740 -0.007 0.000 0.188 173 N C 1.922 177.585 175.510 0.255 0.000 1.024 173 N CA 1.210 54.389 53.050 0.215 0.000 0.852 173 N CB -0.316 38.277 38.487 0.176 0.000 1.003 173 N HN 0.275 nan 8.380 nan 0.000 0.424 174 L N 0.881 122.233 121.223 0.214 0.000 2.141 174 L HA -0.129 4.206 4.340 -0.007 0.000 0.209 174 L C 2.191 179.128 176.870 0.112 0.000 1.094 174 L CA 0.968 55.904 54.840 0.159 0.000 0.763 174 L CB -0.350 41.787 42.059 0.130 0.000 0.908 174 L HN 0.211 nan 8.230 nan 0.000 0.437 175 Q N -0.080 119.791 119.800 0.118 0.000 2.119 175 Q HA -0.230 4.106 4.340 -0.007 0.000 0.201 175 Q C 2.212 178.273 176.000 0.101 0.000 0.972 175 Q CA 1.359 57.221 55.803 0.098 0.000 0.847 175 Q CB -0.032 28.763 28.738 0.094 0.000 0.903 175 Q HN 0.357 nan 8.270 nan 0.000 0.433 176 K N 0.707 121.183 120.400 0.126 0.000 2.057 176 K HA -0.169 4.146 4.320 -0.007 0.000 0.206 176 K C 2.065 178.705 176.600 0.066 0.000 1.050 176 K CA 0.725 57.052 56.287 0.067 0.000 0.935 176 K CB -0.091 32.353 32.500 -0.092 0.000 0.715 176 K HN 0.109 nan 8.250 nan 0.000 0.439 177 L N 1.105 122.396 121.223 0.113 0.000 2.013 177 L HA -0.133 4.202 4.340 -0.007 0.000 0.212 177 L C 2.150 179.022 176.870 0.003 0.000 1.073 177 L CA 2.523 57.378 54.840 0.025 0.000 0.753 177 L CB -1.130 40.856 42.059 -0.121 0.000 0.890 177 L HN 0.297 nan 8.230 nan 0.000 0.432 178 G N -0.836 107.980 108.800 0.026 0.000 2.446 178 G HA2 -0.266 3.689 3.960 -0.007 0.000 0.217 178 G HA3 -0.266 3.689 3.960 -0.007 0.000 0.217 178 G C 1.649 176.572 174.900 0.038 0.000 1.168 178 G CA 1.735 46.854 45.100 0.031 0.000 0.771 178 G HN 0.565 nan 8.290 nan 0.000 0.551 179 V N -0.574 119.365 119.914 0.041 0.000 2.407 179 V HA 0.039 4.154 4.120 -0.007 0.000 0.248 179 V C 2.923 179.033 176.094 0.027 0.000 1.055 179 V CA 2.067 64.389 62.300 0.037 0.000 1.049 179 V CB -1.102 30.743 31.823 0.036 0.000 0.662 179 V HN 0.430 nan 8.190 nan 0.000 0.455 180 A N 0.895 123.728 122.820 0.022 0.000 1.877 180 A HA 0.047 4.363 4.320 -0.007 0.000 0.216 180 A C 2.522 180.115 177.584 0.014 0.000 1.186 180 A CA 2.613 54.658 52.037 0.014 0.000 0.620 180 A CB -1.231 17.778 19.000 0.015 0.000 0.822 180 A HN 1.050 nan 8.150 nan 0.000 0.443 181 A N -0.620 122.209 122.820 0.014 0.000 1.969 181 A HA -0.035 4.281 4.320 -0.007 0.000 0.218 181 A C 2.319 179.924 177.584 0.035 0.000 1.169 181 A CA 2.308 54.356 52.037 0.020 0.000 0.635 181 A CB -1.035 17.975 19.000 0.017 0.000 0.810 181 A HN 0.767 nan 8.150 nan 0.000 0.445 182 T N -3.615 110.964 114.554 0.042 0.000 3.057 182 T HA 0.084 4.429 4.350 -0.007 0.000 0.254 182 T C 1.413 176.136 174.700 0.039 0.000 1.094 182 T CA 1.388 63.520 62.100 0.053 0.000 1.088 182 T CB -0.048 68.862 68.868 0.070 0.000 0.934 182 T HN 0.711 nan 8.240 nan 0.000 0.497 183 S N -0.375 115.343 115.700 0.029 0.000 2.684 183 S HA 0.665 5.130 4.470 -0.007 0.000 0.268 183 S C 0.539 175.148 174.600 0.015 0.000 1.075 183 S CA -0.116 58.097 58.200 0.022 0.000 1.184 183 S CB 0.128 63.340 63.200 0.021 0.000 1.129 183 S HN 0.690 nan 8.310 nan 0.000 0.630 184 A N 2.505 125.333 122.820 0.013 0.000 2.306 184 A HA 0.828 5.144 4.320 -0.007 0.000 0.330 184 A C -2.758 174.830 177.584 0.007 0.000 1.146 184 A CA -1.712 50.330 52.037 0.007 0.000 0.827 184 A CB -0.351 18.651 19.000 0.003 0.000 1.178 184 A HN 0.288 nan 8.150 nan 0.000 0.490 185 P HA 0.153 nan 4.420 nan 0.000 0.266 185 P C -0.148 177.152 177.300 0.000 0.000 1.195 185 P CA 0.356 63.458 63.100 0.002 0.000 0.768 185 P CB 0.265 31.965 31.700 -0.000 0.000 0.838 186 M N 1.194 120.794 119.600 0.002 0.000 2.226 186 M HA 0.234 4.709 4.480 -0.007 0.000 0.324 186 M C 1.446 177.742 176.300 -0.006 0.000 1.112 186 M CA 0.054 55.354 55.300 -0.001 0.000 1.176 186 M CB 0.062 32.664 32.600 0.003 0.000 1.430 186 M HN 0.586 nan 8.290 nan 0.000 0.462 187 H N 0.000 119.063 119.070 -0.012 0.000 2.539 187 H HA 0.000 4.552 4.556 -0.007 0.000 0.296 187 H CA 0.000 56.039 56.048 -0.015 0.000 1.023 187 H CB 0.000 29.748 29.762 -0.023 0.000 1.292 187 H HN 0.000 nan 8.280 nan 0.000 0.496