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 2vq5_1_B DATA FIRST_RESID 40 DATA SEQUENCE STVTKVIHHE LEVAASADDI WTVYSWPGLA KHLPDLLPGA FEKLEIIGDG DATA SEQUENCE GVGTILDXTF VPGEFPHEYK EKFILVDNEH RLKKVQXIEG GYLDLGVTYY DATA SEQUENCE XDTIHVVPTG KDSCVIKSST EYHVKPEFVK IVEPLITTGP LAAXADAISK DATA SEQUENCE LVLEH 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 40 S HA 0.000 nan 4.470 nan 0.000 0.327 40 S C 0.000 174.622 174.600 0.036 0.000 1.055 40 S CA 0.000 58.212 58.200 0.021 0.000 1.107 40 S CB 0.000 63.211 63.200 0.019 0.000 0.593 41 T N -1.366 113.194 114.554 0.011 0.000 2.903 41 T HA 0.799 5.150 4.350 0.002 0.000 0.299 41 T C -0.567 174.120 174.700 -0.022 0.000 1.093 41 T CA -0.861 61.258 62.100 0.032 0.000 1.002 41 T CB 1.398 70.308 68.868 0.071 0.000 1.127 41 T HN 0.477 nan 8.240 nan 0.000 0.488 42 V N 1.879 121.799 119.914 0.011 0.000 2.567 42 V HA 0.507 4.628 4.120 0.002 0.000 0.289 42 V C 0.519 176.574 176.094 -0.064 0.000 1.049 42 V CA -0.430 61.852 62.300 -0.029 0.000 0.969 42 V CB 1.720 33.546 31.823 0.005 0.000 0.995 42 V HN 1.132 nan 8.190 nan 0.000 0.471 43 T N 5.561 120.039 114.554 -0.126 0.000 2.795 43 T HA 0.423 4.774 4.350 0.002 0.000 0.282 43 T C -0.326 174.264 174.700 -0.183 0.000 0.980 43 T CA -0.584 61.440 62.100 -0.126 0.000 1.012 43 T CB 0.582 69.343 68.868 -0.178 0.000 0.936 43 T HN 0.481 nan 8.240 nan 0.000 0.457 44 K N 2.602 122.784 120.400 -0.364 0.000 2.397 44 K HA 0.662 4.983 4.320 0.002 0.000 0.253 44 K C -1.339 174.997 176.600 -0.440 0.000 0.932 44 K CA -0.746 55.236 56.287 -0.508 0.000 0.795 44 K CB 2.519 34.458 32.500 -0.935 0.000 1.159 44 K HN 0.312 nan 8.250 nan 0.000 0.424 45 V N 4.799 124.574 119.914 -0.232 0.000 2.531 45 V HA 0.511 4.632 4.120 0.002 0.000 0.301 45 V C -0.168 175.827 176.094 -0.166 0.000 1.034 45 V CA -0.969 61.214 62.300 -0.195 0.000 0.865 45 V CB 1.590 33.346 31.823 -0.112 0.000 0.995 45 V HN 0.690 nan 8.190 nan 0.000 0.424 46 I N 0.928 121.362 120.570 -0.227 0.000 2.646 46 I HA 0.743 4.914 4.170 0.002 0.000 0.299 46 I C -0.818 175.135 176.117 -0.273 0.000 1.036 46 I CA -0.499 60.730 61.300 -0.120 0.000 1.074 46 I CB 2.466 40.470 38.000 0.007 0.000 1.258 46 I HN 0.555 nan 8.210 nan 0.000 0.430 47 H N 2.263 121.367 119.070 0.056 0.000 2.821 47 H HA 0.541 5.098 4.556 0.002 0.000 0.373 47 H C -1.592 173.815 175.328 0.132 0.000 1.165 47 H CA -0.662 55.430 56.048 0.074 0.000 1.154 47 H CB 2.501 32.287 29.762 0.041 0.000 1.765 47 H HN 0.814 nan 8.280 nan 0.000 0.549 48 H N 0.044 119.206 119.070 0.154 0.000 2.974 48 H HA 0.332 4.890 4.556 0.002 0.000 0.366 48 H C -1.317 174.067 175.328 0.094 0.000 1.155 48 H CA -0.439 55.671 56.048 0.103 0.000 1.186 48 H CB 1.844 31.654 29.762 0.080 0.000 1.799 48 H HN 0.598 nan 8.280 nan 0.000 0.541 49 E N 4.062 123.993 120.200 -0.447 0.000 2.288 49 E HA 0.374 4.725 4.350 0.002 0.000 0.268 49 E C -1.454 174.911 176.600 -0.391 0.000 0.885 49 E CA -1.233 55.008 56.400 -0.264 0.000 0.767 49 E CB 3.052 32.669 29.700 -0.138 0.000 1.220 49 E HN 0.307 nan 8.360 nan 0.000 0.427 50 L N 2.422 123.571 121.223 -0.122 0.000 2.482 50 L HA 0.359 4.700 4.340 0.002 0.000 0.269 50 L C -0.895 175.980 176.870 0.008 0.000 0.967 50 L CA -0.369 54.453 54.840 -0.031 0.000 0.851 50 L CB 1.749 43.884 42.059 0.127 0.000 1.242 50 L HN 0.677 nan 8.230 nan 0.000 0.404 51 E N 3.129 123.326 120.200 -0.005 0.000 2.338 51 E HA 0.452 4.803 4.350 0.002 0.000 0.272 51 E C -1.023 175.591 176.600 0.023 0.000 1.029 51 E CA -0.294 56.109 56.400 0.004 0.000 0.872 51 E CB 2.061 31.757 29.700 -0.006 0.000 1.015 51 E HN 0.338 nan 8.360 nan 0.000 0.417 52 V N 1.808 121.738 119.914 0.027 0.000 2.686 52 V HA 0.317 4.438 4.120 0.002 0.000 0.306 52 V C 0.044 176.152 176.094 0.023 0.000 1.065 52 V CA -0.868 61.452 62.300 0.033 0.000 0.894 52 V CB 1.784 33.641 31.823 0.056 0.000 1.004 52 V HN 0.789 nan 8.190 nan 0.000 0.424 53 A N 3.156 125.985 122.820 0.015 0.000 2.916 53 A HA 0.759 5.080 4.320 0.002 0.000 0.254 53 A C 0.610 178.204 177.584 0.018 0.000 1.544 53 A CA 0.598 52.644 52.037 0.014 0.000 1.224 53 A CB -0.608 18.399 19.000 0.010 0.000 1.012 53 A HN 1.321 nan 8.150 nan 0.000 0.636 54 A N -0.099 122.736 122.820 0.026 0.000 2.566 54 A HA 0.734 5.055 4.320 0.002 0.000 0.292 54 A C 0.275 177.887 177.584 0.047 0.000 1.112 54 A CA -0.014 52.044 52.037 0.036 0.000 0.707 54 A CB 0.461 19.478 19.000 0.028 0.000 1.302 54 A HN 1.125 nan 8.150 nan 0.000 0.409 55 S N 0.533 116.265 115.700 0.054 0.000 2.572 55 S HA 0.413 4.884 4.470 0.002 0.000 0.279 55 S C 1.305 175.952 174.600 0.077 0.000 1.341 55 S CA 0.070 58.303 58.200 0.056 0.000 1.043 55 S CB 1.125 64.358 63.200 0.055 0.000 0.887 55 S HN 1.992 nan 8.310 nan 0.000 0.516 56 A N 1.899 124.760 122.820 0.068 0.000 1.948 56 A HA -0.151 4.170 4.320 0.002 0.000 0.220 56 A C 1.776 179.459 177.584 0.165 0.000 1.177 56 A CA 1.868 53.960 52.037 0.091 0.000 0.636 56 A CB -0.950 18.069 19.000 0.031 0.000 0.815 56 A HN 0.881 nan 8.150 nan 0.000 0.449 57 D N -0.039 120.445 120.400 0.140 0.000 2.144 57 D HA -0.097 4.544 4.640 0.002 0.000 0.200 57 D C 1.352 177.766 176.300 0.191 0.000 0.978 57 D CA 1.145 55.258 54.000 0.188 0.000 0.833 57 D CB -0.309 40.565 40.800 0.124 0.000 0.961 57 D HN 0.422 nan 8.370 nan 0.000 0.470 58 D N 0.034 120.515 120.400 0.135 0.000 2.183 58 D HA -0.062 4.579 4.640 0.002 0.000 0.203 58 D C 2.144 178.515 176.300 0.120 0.000 0.969 58 D CA 0.242 54.303 54.000 0.101 0.000 0.842 58 D CB 0.309 41.152 40.800 0.072 0.000 0.957 58 D HN 0.160 nan 8.370 nan 0.000 0.484 59 I N 0.394 121.069 120.570 0.175 0.000 2.233 59 I HA -0.197 3.974 4.170 0.002 0.000 0.243 59 I C 2.455 178.792 176.117 0.366 0.000 1.093 59 I CA 0.695 62.140 61.300 0.243 0.000 1.380 59 I CB -1.142 37.016 38.000 0.263 0.000 1.067 59 I HN 0.276 nan 8.210 nan 0.000 0.413 60 W N 2.327 123.742 121.300 0.191 0.000 2.342 60 W HA -0.255 4.407 4.660 0.002 0.000 0.297 60 W C 2.212 178.859 176.519 0.212 0.000 1.213 60 W CA 1.808 59.280 57.345 0.211 0.000 1.251 60 W CB -0.233 29.307 29.460 0.133 0.000 1.136 60 W HN 0.126 nan 8.180 nan 0.000 0.526 61 T N 1.231 115.840 114.554 0.092 0.000 2.699 61 T HA -0.226 4.125 4.350 0.002 0.000 0.268 61 T C 1.774 176.426 174.700 -0.078 0.000 1.036 61 T CA 2.130 64.206 62.100 -0.040 0.000 1.147 61 T CB -0.655 68.211 68.868 -0.004 0.000 0.862 61 T HN 0.017 nan 8.240 nan 0.000 0.446 62 V N -0.288 119.610 119.914 -0.028 0.000 2.283 62 V HA -0.118 4.003 4.120 0.002 0.000 0.243 62 V C 2.008 178.099 176.094 -0.005 0.000 1.039 62 V CA 1.434 63.724 62.300 -0.016 0.000 1.016 62 V CB -0.801 30.983 31.823 -0.065 0.000 0.650 62 V HN 0.480 nan 8.190 nan 0.000 0.449 63 Y N 1.420 121.650 120.300 -0.117 0.000 2.256 63 Y HA -0.220 4.332 4.550 0.003 0.000 0.288 63 Y C 2.735 178.405 175.900 -0.384 0.000 1.155 63 Y CA 1.724 59.703 58.100 -0.202 0.000 1.203 63 Y CB -0.181 38.191 38.460 -0.146 0.000 0.980 63 Y HN 0.427 nan 8.280 nan 0.000 0.530 64 S N -2.000 113.399 115.700 -0.502 0.000 2.575 64 S HA -0.068 4.403 4.470 0.002 0.000 0.215 64 S C 0.172 174.763 174.600 -0.015 0.000 0.966 64 S CA -0.538 57.389 58.200 -0.455 0.000 0.911 64 S CB -0.515 62.110 63.200 -0.959 0.000 0.780 64 S HN 0.359 nan 8.310 nan 0.000 0.514 65 W N 4.455 125.661 121.300 -0.156 0.000 2.381 65 W HA 0.389 5.048 4.660 -0.000 0.000 0.321 65 W C -2.414 174.110 176.519 0.009 0.000 1.407 65 W CA -2.487 54.817 57.345 -0.068 0.000 1.274 65 W CB 0.670 30.080 29.460 -0.083 0.000 1.310 65 W HN 0.093 nan 8.180 nan 0.000 0.551 66 P HA -0.087 nan 4.420 nan 0.000 0.220 66 P C 1.543 178.520 177.300 -0.539 0.000 1.148 66 P CA 2.021 65.007 63.100 -0.189 0.000 0.803 66 P CB 0.052 31.705 31.700 -0.078 0.000 0.782 67 G N -0.544 107.465 108.800 -1.318 0.000 2.848 67 G HA2 -0.135 3.826 3.960 0.002 0.000 0.208 67 G HA3 -0.135 3.826 3.960 0.002 0.000 0.208 67 G C 1.273 175.321 174.900 -1.420 0.000 1.152 67 G CA -0.051 44.145 45.100 -1.506 0.000 0.789 67 G HN 0.224 nan 8.290 nan 0.000 0.531 68 L N 1.057 121.668 121.223 -1.019 0.000 2.093 68 L HA 0.191 4.532 4.340 0.002 0.000 0.208 68 L C 2.955 179.700 176.870 -0.208 0.000 1.085 68 L CA 1.997 56.612 54.840 -0.374 0.000 0.755 68 L CB -0.455 41.546 42.059 -0.096 0.000 0.904 68 L HN 0.178 nan 8.230 nan 0.000 0.435 69 A N 0.705 123.385 122.820 -0.234 0.000 1.865 69 A HA -0.293 4.028 4.320 0.002 0.000 0.217 69 A C 2.259 179.725 177.584 -0.196 0.000 1.191 69 A CA 2.298 54.225 52.037 -0.184 0.000 0.623 69 A CB -0.793 18.109 19.000 -0.163 0.000 0.826 69 A HN 0.665 nan 8.150 nan 0.000 0.444 70 K N -1.637 118.616 120.400 -0.245 0.000 2.515 70 K HA -0.111 4.210 4.320 0.002 0.000 0.196 70 K C 0.873 177.244 176.600 -0.382 0.000 1.038 70 K CA 1.480 57.584 56.287 -0.305 0.000 0.967 70 K CB -0.296 32.001 32.500 -0.338 0.000 0.780 70 K HN 0.654 nan 8.250 nan 0.000 0.483 71 H N 0.325 119.311 119.070 -0.140 0.000 2.594 71 H HA 0.196 4.752 4.556 0.001 0.000 0.279 71 H C 1.594 176.924 175.328 0.003 0.000 1.042 71 H CA -0.118 55.907 56.048 -0.038 0.000 1.177 71 H CB 0.441 30.222 29.762 0.032 0.000 1.524 71 H HN 0.138 nan 8.280 nan 0.000 0.537 72 L N 0.989 122.246 121.223 0.057 0.000 2.042 72 L HA -0.121 4.220 4.340 0.002 0.000 0.210 72 L C -0.488 176.513 176.870 0.218 0.000 1.076 72 L CA 1.348 56.268 54.840 0.133 0.000 0.749 72 L CB -1.340 40.783 42.059 0.106 0.000 0.893 72 L HN 0.183 nan 8.230 nan 0.000 0.432 73 P HA -0.130 nan 4.420 nan 0.000 0.218 73 P C 0.808 178.164 177.300 0.094 0.000 1.149 73 P CA 1.230 64.426 63.100 0.159 0.000 0.817 73 P CB -0.018 31.731 31.700 0.081 0.000 0.785 74 D N -0.858 119.600 120.400 0.096 0.000 2.123 74 D HA -0.087 4.554 4.640 0.002 0.000 0.200 74 D C 1.873 178.224 176.300 0.085 0.000 0.976 74 D CA 0.856 54.916 54.000 0.100 0.000 0.831 74 D CB -0.695 40.206 40.800 0.168 0.000 0.974 74 D HN 0.085 nan 8.370 nan 0.000 0.469 75 L N -0.011 121.271 121.223 0.098 0.000 2.156 75 L HA 0.026 4.367 4.340 0.002 0.000 0.208 75 L C 0.787 177.678 176.870 0.036 0.000 1.095 75 L CA 1.260 56.139 54.840 0.064 0.000 0.770 75 L CB 0.048 42.148 42.059 0.068 0.000 0.914 75 L HN -0.072 nan 8.230 nan 0.000 0.439 76 L N 0.771 122.017 121.223 0.039 0.000 2.556 76 L HA 0.359 4.700 4.340 0.002 0.000 0.243 76 L C -2.300 174.538 176.870 -0.053 0.000 1.331 76 L CA -1.710 53.113 54.840 -0.027 0.000 0.927 76 L CB 0.623 42.633 42.059 -0.081 0.000 1.219 76 L HN -0.062 nan 8.230 nan 0.000 0.490 77 P HA 0.149 nan 4.420 nan 0.000 0.267 77 P C 1.058 178.329 177.300 -0.049 0.000 1.205 77 P CA 0.563 63.652 63.100 -0.019 0.000 0.765 77 P CB 1.085 32.783 31.700 -0.005 0.000 0.828 78 G N 2.569 111.342 108.800 -0.045 0.000 2.184 78 G HA2 -0.338 3.623 3.960 0.002 0.000 0.264 78 G HA3 -0.338 3.623 3.960 0.002 0.000 0.264 78 G C 1.114 175.951 174.900 -0.105 0.000 0.975 78 G CA 0.457 45.526 45.100 -0.052 0.000 0.642 78 G HN 0.676 nan 8.290 nan 0.000 0.536 79 A N -0.782 121.897 122.820 -0.234 0.000 1.897 79 A HA 0.545 4.866 4.320 0.002 0.000 0.215 79 A C 0.821 178.141 177.584 -0.440 0.000 1.181 79 A CA 1.294 53.075 52.037 -0.428 0.000 0.620 79 A CB -0.106 18.425 19.000 -0.782 0.000 0.821 79 A HN 0.690 nan 8.150 nan 0.000 0.443 80 F N -1.073 118.848 119.950 -0.049 0.000 2.450 80 F HA 0.439 4.967 4.527 0.003 0.000 0.332 80 F C 1.198 176.890 175.800 -0.180 0.000 1.093 80 F CA -0.953 56.907 58.000 -0.233 0.000 1.003 80 F CB 1.327 40.133 39.000 -0.323 0.000 1.151 80 F HN 0.233 nan 8.300 nan 0.000 0.474 81 E N 1.267 121.442 120.200 -0.042 0.000 2.086 81 E HA -0.021 4.330 4.350 0.002 0.000 0.190 81 E C -0.046 176.502 176.600 -0.087 0.000 0.975 81 E CA 0.770 57.139 56.400 -0.052 0.000 0.813 81 E CB 0.427 30.090 29.700 -0.062 0.000 0.768 81 E HN 0.567 nan 8.360 nan 0.000 0.457 82 K N 0.256 120.552 120.400 -0.173 0.000 2.535 82 K HA 0.321 4.642 4.320 0.002 0.000 0.251 82 K C -2.053 174.340 176.600 -0.346 0.000 0.942 82 K CA -0.657 55.504 56.287 -0.211 0.000 0.798 82 K CB 1.592 33.972 32.500 -0.200 0.000 1.267 82 K HN 0.010 nan 8.250 nan 0.000 0.434 83 L N 3.247 124.261 121.223 -0.348 0.000 2.372 83 L HA 0.458 4.799 4.340 0.002 0.000 0.274 83 L C -1.180 175.488 176.870 -0.337 0.000 0.988 83 L CA -0.058 54.489 54.840 -0.488 0.000 0.833 83 L CB 1.658 43.320 42.059 -0.661 0.000 1.236 83 L HN 0.730 nan 8.230 nan 0.000 0.410 84 E N 4.950 124.966 120.200 -0.308 0.000 2.156 84 E HA 0.466 4.817 4.350 0.002 0.000 0.279 84 E C -1.229 175.246 176.600 -0.209 0.000 0.965 84 E CA -0.646 55.621 56.400 -0.222 0.000 0.789 84 E CB 1.059 30.651 29.700 -0.179 0.000 1.098 84 E HN 0.679 nan 8.360 nan 0.000 0.397 85 I N 5.972 126.437 120.570 -0.176 0.000 2.330 85 I HA 0.265 4.436 4.170 0.002 0.000 0.289 85 I C -0.370 175.682 176.117 -0.108 0.000 1.001 85 I CA -0.338 60.874 61.300 -0.147 0.000 1.193 85 I CB 1.203 39.110 38.000 -0.154 0.000 1.345 85 I HN 0.475 nan 8.210 nan 0.000 0.461 86 I N 6.647 127.166 120.570 -0.085 0.000 2.388 86 I HA 0.724 4.895 4.170 0.002 0.000 0.281 86 I C 0.623 176.713 176.117 -0.046 0.000 1.046 86 I CA -0.107 61.155 61.300 -0.063 0.000 1.187 86 I CB 0.637 38.604 38.000 -0.055 0.000 1.351 86 I HN 0.832 nan 8.210 nan 0.000 0.472 87 G N 4.694 113.466 108.800 -0.048 0.000 2.343 87 G HA2 -0.137 3.823 3.960 0.002 0.000 0.465 87 G HA3 -0.137 3.823 3.960 0.002 0.000 0.465 87 G C -0.334 174.538 174.900 -0.047 0.000 1.282 87 G CA -0.206 44.870 45.100 -0.039 0.000 0.996 87 G HN 0.626 nan 8.290 nan 0.000 0.521 88 D N -0.882 119.492 120.400 -0.042 0.000 2.340 88 D HA 0.400 5.041 4.640 0.002 0.000 0.220 88 D C 1.794 178.057 176.300 -0.062 0.000 1.039 88 D CA 1.305 55.274 54.000 -0.051 0.000 0.866 88 D CB 0.154 40.929 40.800 -0.042 0.000 0.913 88 D HN 2.176 nan 8.370 nan 0.000 0.523 89 G N -1.117 107.662 108.800 -0.036 0.000 2.213 89 G HA2 -0.154 3.807 3.960 0.002 0.000 0.236 89 G HA3 -0.154 3.807 3.960 0.002 0.000 0.236 89 G C 0.672 175.636 174.900 0.107 0.000 0.991 89 G CA -0.041 45.052 45.100 -0.012 0.000 0.629 89 G HN 0.793 nan 8.290 nan 0.000 0.517 90 G N -0.616 108.192 108.800 0.014 0.000 2.525 90 G HA2 0.596 4.557 3.960 0.002 0.000 0.287 90 G HA3 0.596 4.557 3.960 0.002 0.000 0.287 90 G C 0.454 175.146 174.900 -0.348 0.000 1.350 90 G CA 0.094 45.127 45.100 -0.111 0.000 1.039 90 G HN 0.933 nan 8.290 nan 0.000 0.513 91 V N 0.570 120.057 119.914 -0.711 0.000 2.644 91 V HA 0.360 4.481 4.120 0.002 0.000 0.305 91 V C 1.660 177.593 176.094 -0.268 0.000 1.053 91 V CA 2.161 64.015 62.300 -0.744 0.000 1.186 91 V CB 0.395 31.893 31.823 -0.540 0.000 0.895 91 V HN 1.834 nan 8.190 nan 0.000 0.490 92 G N 3.669 112.394 108.800 -0.125 0.000 2.232 92 G HA2 -0.230 3.731 3.960 0.002 0.000 0.226 92 G HA3 -0.230 3.731 3.960 0.002 0.000 0.226 92 G C 0.373 175.284 174.900 0.019 0.000 0.996 92 G CA 0.026 45.108 45.100 -0.030 0.000 0.626 92 G HN 0.767 nan 8.290 nan 0.000 0.509 93 T N 1.749 116.335 114.554 0.053 0.000 2.928 93 T HA 0.466 4.817 4.350 0.002 0.000 0.305 93 T C 0.621 175.368 174.700 0.078 0.000 1.035 93 T CA 0.560 62.703 62.100 0.071 0.000 1.145 93 T CB 1.041 69.979 68.868 0.116 0.000 0.963 93 T HN 0.349 nan 8.240 nan 0.000 0.545 94 I N 3.586 124.169 120.570 0.022 0.000 2.412 94 I HA 0.391 4.562 4.170 0.002 0.000 0.296 94 I C -0.274 175.818 176.117 -0.041 0.000 0.987 94 I CA -0.751 60.551 61.300 0.004 0.000 1.180 94 I CB 1.293 39.288 38.000 -0.008 0.000 1.340 94 I HN 0.323 nan 8.210 nan 0.000 0.455 95 L N 5.343 126.532 121.223 -0.055 0.000 2.313 95 L HA 0.519 4.860 4.340 0.002 0.000 0.283 95 L C -0.422 176.358 176.870 -0.151 0.000 1.013 95 L CA -0.540 54.221 54.840 -0.132 0.000 0.816 95 L CB 1.520 43.482 42.059 -0.163 0.000 1.236 95 L HN 0.543 nan 8.230 nan 0.000 0.419 99 F N 1.343 121.084 119.950 -0.347 0.000 2.509 99 F HA 0.705 5.231 4.527 -0.002 0.000 0.334 99 F C 0.968 176.732 175.800 -0.059 0.000 1.060 99 F CA -1.185 56.722 58.000 -0.156 0.000 0.997 99 F CB 0.817 39.728 39.000 -0.148 0.000 1.271 99 F HN 0.482 nan 8.300 nan 0.000 0.488 100 V N -0.380 119.643 119.914 0.181 0.000 2.963 100 V HA 0.300 4.421 4.120 0.002 0.000 0.306 100 V C -2.543 173.653 176.094 0.170 0.000 1.077 100 V CA -1.911 60.468 62.300 0.132 0.000 1.124 100 V CB -0.233 31.639 31.823 0.081 0.000 0.987 100 V HN 0.501 nan 8.190 nan 0.000 0.487 101 P HA 0.329 nan 4.420 nan 0.000 0.264 101 P C 0.952 178.303 177.300 0.085 0.000 1.183 101 P CA 1.629 64.791 63.100 0.103 0.000 0.763 101 P CB 0.659 32.389 31.700 0.050 0.000 0.807 102 G N 1.185 110.035 108.800 0.083 0.000 2.259 102 G HA2 -0.156 3.805 3.960 0.002 0.000 0.217 102 G HA3 -0.156 3.805 3.960 0.002 0.000 0.217 102 G C -0.036 174.920 174.900 0.094 0.000 1.001 102 G CA -0.425 44.719 45.100 0.073 0.000 0.627 102 G HN 0.523 nan 8.290 nan 0.000 0.501 103 E N 0.116 120.383 120.200 0.110 0.000 2.313 103 E HA 0.652 5.003 4.350 0.002 0.000 0.272 103 E C -0.942 175.728 176.600 0.116 0.000 1.038 103 E CA -0.624 55.823 56.400 0.078 0.000 0.863 103 E CB 1.764 31.477 29.700 0.021 0.000 1.060 103 E HN 0.214 nan 8.360 nan 0.000 0.402 104 F N 1.807 121.728 119.950 -0.047 0.000 2.507 104 F HA 0.356 4.884 4.527 0.001 0.000 0.327 104 F C -1.864 173.830 175.800 -0.177 0.000 1.068 104 F CA -2.165 55.795 58.000 -0.066 0.000 0.965 104 F CB 0.821 39.804 39.000 -0.027 0.000 1.192 104 F HN 0.230 nan 8.300 nan 0.000 0.476 105 P HA -0.219 nan 4.420 nan 0.000 0.266 105 P C -0.092 176.910 177.300 -0.496 0.000 1.118 105 P CA 0.980 63.352 63.100 -1.213 0.000 0.749 105 P CB 0.194 31.505 31.700 -0.649 0.000 0.708 106 H N 2.262 121.096 119.070 -0.395 0.000 2.403 106 H HA 0.130 4.686 4.556 0.000 0.000 0.298 106 H C 0.370 175.715 175.328 0.028 0.000 1.059 106 H CA 1.587 57.600 56.048 -0.059 0.000 1.363 106 H CB 0.568 30.308 29.762 -0.038 0.000 1.410 106 H HN 0.569 nan 8.280 nan 0.000 0.528 107 E N -0.875 119.204 120.200 -0.202 0.000 2.354 107 E HA 0.290 4.641 4.350 0.002 0.000 0.283 107 E C -1.798 174.702 176.600 -0.167 0.000 0.938 107 E CA -0.899 55.320 56.400 -0.302 0.000 0.777 107 E CB 1.309 30.834 29.700 -0.292 0.000 1.222 107 E HN 0.318 nan 8.360 nan 0.000 0.423 108 Y N 0.319 120.541 120.300 -0.130 0.000 2.638 108 Y HA 0.580 5.131 4.550 0.003 0.000 0.335 108 Y C -1.338 174.485 175.900 -0.129 0.000 1.155 108 Y CA -1.259 56.753 58.100 -0.146 0.000 1.046 108 Y CB 1.168 39.508 38.460 -0.200 0.000 1.303 108 Y HN 0.140 nan 8.280 nan 0.000 0.460 109 K N 1.841 122.327 120.400 0.143 0.000 2.182 109 K HA 0.432 4.753 4.320 0.002 0.000 0.262 109 K C -1.149 175.520 176.600 0.115 0.000 0.957 109 K CA -0.870 55.458 56.287 0.068 0.000 0.842 109 K CB 2.053 34.556 32.500 0.005 0.000 1.099 109 K HN 0.692 nan 8.250 nan 0.000 0.438 110 E N 2.148 122.404 120.200 0.094 0.000 2.238 110 E HA 0.269 4.620 4.350 0.002 0.000 0.267 110 E C -1.103 175.529 176.600 0.054 0.000 0.887 110 E CA -0.810 55.638 56.400 0.079 0.000 0.769 110 E CB 2.849 32.616 29.700 0.111 0.000 1.187 110 E HN 0.279 nan 8.360 nan 0.000 0.416 111 K N 2.468 122.909 120.400 0.068 0.000 2.345 111 K HA 0.252 4.573 4.320 0.002 0.000 0.255 111 K C -1.142 175.567 176.600 0.182 0.000 0.934 111 K CA -0.678 55.670 56.287 0.102 0.000 0.801 111 K CB 0.993 33.539 32.500 0.077 0.000 1.137 111 K HN 0.283 nan 8.250 nan 0.000 0.424 112 F N 6.708 126.669 119.950 0.019 0.000 2.494 112 F HA 0.166 4.694 4.527 0.003 0.000 0.351 112 F C 0.619 176.442 175.800 0.038 0.000 1.205 112 F CA -0.491 57.528 58.000 0.033 0.000 1.125 112 F CB -0.215 38.796 39.000 0.018 0.000 1.268 112 F HN 0.589 nan 8.300 nan 0.000 0.593 113 I N 4.370 125.166 120.570 0.376 0.000 2.867 113 I HA 0.063 4.234 4.170 0.002 0.000 0.265 113 I C 0.102 176.288 176.117 0.114 0.000 1.162 113 I CA 0.467 61.871 61.300 0.173 0.000 1.471 113 I CB 0.388 38.473 38.000 0.141 0.000 1.123 113 I HN 0.328 nan 8.210 nan 0.000 0.440 114 L N 0.428 121.767 121.223 0.193 0.000 2.513 114 L HA 0.467 4.808 4.340 0.002 0.000 0.261 114 L C -1.673 175.341 176.870 0.241 0.000 0.945 114 L CA -0.554 54.370 54.840 0.139 0.000 0.848 114 L CB 2.611 44.752 42.059 0.138 0.000 1.334 114 L HN -0.379 nan 8.230 nan 0.000 0.407 115 V N 2.295 122.306 119.914 0.162 0.000 2.531 115 V HA 0.429 4.550 4.120 0.002 0.000 0.301 115 V C -1.085 175.157 176.094 0.247 0.000 1.034 115 V CA -0.542 61.944 62.300 0.310 0.000 0.865 115 V CB 1.929 33.914 31.823 0.270 0.000 0.995 115 V HN 0.634 nan 8.190 nan 0.000 0.424 116 D N 3.524 124.083 120.400 0.265 0.000 2.446 116 D HA 0.291 4.932 4.640 0.002 0.000 0.251 116 D C 0.665 176.993 176.300 0.047 0.000 1.137 116 D CA -0.321 53.761 54.000 0.137 0.000 0.890 116 D CB 1.021 41.884 40.800 0.105 0.000 1.071 116 D HN 0.382 nan 8.370 nan 0.000 0.528 117 N N 2.373 121.153 118.700 0.132 0.000 2.188 117 N HA -0.152 4.589 4.740 0.002 0.000 0.184 117 N C 1.366 176.751 175.510 -0.209 0.000 1.018 117 N CA 0.569 53.678 53.050 0.099 0.000 0.858 117 N CB 0.156 38.823 38.487 0.300 0.000 0.989 117 N HN 0.652 nan 8.380 nan 0.000 0.426 118 E N 0.420 120.505 120.200 -0.192 0.000 2.038 118 E HA -0.187 4.164 4.350 0.002 0.000 0.195 118 E C 0.874 177.217 176.600 -0.429 0.000 1.000 118 E CA 1.093 57.298 56.400 -0.325 0.000 0.803 118 E CB 0.008 29.446 29.700 -0.436 0.000 0.750 118 E HN 0.487 nan 8.360 nan 0.000 0.448 119 H N -0.174 118.785 119.070 -0.184 0.000 2.539 119 H HA 0.192 4.748 4.556 0.001 0.000 0.267 119 H C 0.205 175.363 175.328 -0.283 0.000 0.982 119 H CA 0.406 56.357 56.048 -0.162 0.000 1.146 119 H CB 0.195 29.870 29.762 -0.145 0.000 1.382 119 H HN 0.149 nan 8.280 nan 0.000 0.577 120 R N 0.004 120.112 120.500 -0.653 0.000 3.264 120 R HA -0.167 4.174 4.340 0.002 0.000 0.251 120 R C -0.766 174.956 176.300 -0.963 0.000 0.971 120 R CA 0.123 55.292 56.100 -1.551 0.000 0.658 120 R CB -1.919 27.829 30.300 -0.920 0.000 1.095 120 R HN 0.202 nan 8.270 nan 0.000 0.443 121 L N 0.186 121.051 121.223 -0.596 0.000 2.386 121 L HA 0.555 4.896 4.340 0.002 0.000 0.271 121 L C -0.694 176.348 176.870 0.286 0.000 0.993 121 L CA -0.598 54.206 54.840 -0.059 0.000 0.819 121 L CB 1.621 43.594 42.059 -0.144 0.000 1.294 121 L HN 0.139 nan 8.230 nan 0.000 0.414 122 K N 4.252 124.864 120.400 0.353 0.000 2.482 122 K HA 0.531 4.852 4.320 0.002 0.000 0.251 122 K C -1.607 175.142 176.600 0.248 0.000 0.936 122 K CA -0.739 55.800 56.287 0.421 0.000 0.791 122 K CB 1.653 34.421 32.500 0.446 0.000 1.213 122 K HN 0.534 nan 8.250 nan 0.000 0.428 123 K N 2.654 123.214 120.400 0.267 0.000 2.292 123 K HA 0.490 4.811 4.320 0.002 0.000 0.257 123 K C -1.365 175.350 176.600 0.192 0.000 0.940 123 K CA -0.987 55.407 56.287 0.178 0.000 0.811 123 K CB 2.339 34.926 32.500 0.145 0.000 1.120 123 K HN 0.227 nan 8.250 nan 0.000 0.428 124 V N 3.221 123.198 119.914 0.105 0.000 2.524 124 V HA 0.221 4.342 4.120 0.002 0.000 0.297 124 V C -0.292 175.839 176.094 0.062 0.000 1.035 124 V CA -0.817 61.532 62.300 0.083 0.000 0.867 124 V CB 1.472 33.302 31.823 0.012 0.000 1.004 124 V HN 0.765 nan 8.190 nan 0.000 0.426 128 E N 1.621 121.814 120.200 -0.012 0.000 2.363 128 E HA 0.523 4.874 4.350 0.002 0.000 0.281 128 E C 0.024 176.621 176.600 -0.006 0.000 0.953 128 E CA -0.052 56.344 56.400 -0.007 0.000 0.778 128 E CB 2.271 31.970 29.700 -0.002 0.000 1.220 128 E HN 0.562 nan 8.360 nan 0.000 0.431 129 G N 1.861 110.650 108.800 -0.018 0.000 2.642 129 G HA2 0.081 4.042 3.960 0.002 0.000 0.231 129 G HA3 0.081 4.042 3.960 0.002 0.000 0.231 129 G C 0.677 175.525 174.900 -0.087 0.000 1.338 129 G CA -0.052 45.033 45.100 -0.025 0.000 0.883 129 G HN 1.582 nan 8.290 nan 0.000 0.570 130 G N -1.433 107.277 108.800 -0.150 0.000 2.596 130 G HA2 -0.169 3.792 3.960 0.002 0.000 0.295 130 G HA3 -0.169 3.792 3.960 0.002 0.000 0.295 130 G C 0.908 175.590 174.900 -0.364 0.000 1.240 130 G CA 1.613 46.452 45.100 -0.435 0.000 0.985 130 G HN 1.912 nan 8.290 nan 0.000 0.555 131 Y N 0.968 121.153 120.300 -0.192 0.000 2.421 131 Y HA 0.140 4.690 4.550 0.001 0.000 0.292 131 Y C 2.874 178.722 175.900 -0.086 0.000 1.136 131 Y CA 1.259 59.306 58.100 -0.088 0.000 1.255 131 Y CB -0.464 37.884 38.460 -0.188 0.000 0.991 131 Y HN 0.331 nan 8.280 nan 0.000 0.552 132 L N -0.242 120.976 121.223 -0.009 0.000 2.353 132 L HA -0.189 4.152 4.340 0.002 0.000 0.220 132 L C 0.911 177.761 176.870 -0.034 0.000 1.133 132 L CA 1.065 55.897 54.840 -0.012 0.000 0.798 132 L CB -0.325 41.718 42.059 -0.026 0.000 0.922 132 L HN 0.182 nan 8.230 nan 0.000 0.445 133 D N -0.137 120.251 120.400 -0.020 0.000 2.339 133 D HA 0.156 4.797 4.640 0.002 0.000 0.217 133 D C 1.017 177.266 176.300 -0.086 0.000 1.050 133 D CA 0.564 54.550 54.000 -0.023 0.000 0.856 133 D CB 0.560 41.383 40.800 0.037 0.000 0.922 133 D HN 0.291 nan 8.370 nan 0.000 0.518 134 L N -0.404 120.733 121.223 -0.143 0.000 3.186 134 L HA 0.318 4.659 4.340 0.002 0.000 0.292 134 L C 0.964 177.388 176.870 -0.744 0.000 1.303 134 L CA -0.360 54.286 54.840 -0.323 0.000 0.940 134 L CB 0.754 42.837 42.059 0.039 0.000 1.358 134 L HN 0.020 nan 8.230 nan 0.000 0.581 135 G N 0.097 108.373 108.800 -0.872 0.000 2.148 135 G HA2 -0.246 3.715 3.960 0.002 0.000 0.254 135 G HA3 -0.246 3.715 3.960 0.002 0.000 0.254 135 G C 0.138 174.955 174.900 -0.139 0.000 0.981 135 G CA 0.125 44.804 45.100 -0.700 0.000 0.670 135 G HN 0.200 nan 8.290 nan 0.000 0.528 136 V N 1.425 121.312 119.914 -0.045 0.000 2.432 136 V HA 0.540 4.661 4.120 0.002 0.000 0.275 136 V C 1.545 177.708 176.094 0.115 0.000 1.043 136 V CA 0.753 63.123 62.300 0.116 0.000 0.925 136 V CB 1.388 33.306 31.823 0.159 0.000 0.985 136 V HN 0.648 nan 8.190 nan 0.000 0.466 137 T N 1.002 115.668 114.554 0.186 0.000 3.001 137 T HA 0.222 4.573 4.350 0.002 0.000 0.251 137 T C -0.111 174.734 174.700 0.242 0.000 1.040 137 T CA 0.140 62.347 62.100 0.179 0.000 0.985 137 T CB -0.001 68.980 68.868 0.189 0.000 1.011 137 T HN 0.511 nan 8.240 nan 0.000 0.509 138 Y N 0.283 120.622 120.300 0.065 0.000 2.442 138 Y HA 0.591 5.142 4.550 0.002 0.000 0.330 138 Y C -1.834 174.074 175.900 0.013 0.000 1.100 138 Y CA -1.781 56.291 58.100 -0.046 0.000 1.034 138 Y CB 1.562 39.834 38.460 -0.313 0.000 1.285 138 Y HN 0.172 nan 8.280 nan 0.000 0.440 142 T N 1.552 116.113 114.554 0.011 0.000 2.841 142 T HA 0.676 5.027 4.350 0.002 0.000 0.285 142 T C -0.223 174.514 174.700 0.061 0.000 0.991 142 T CA -0.387 61.739 62.100 0.043 0.000 0.966 142 T CB 1.044 69.928 68.868 0.027 0.000 0.962 142 T HN 0.148 nan 8.240 nan 0.000 0.438 143 I N 2.543 123.159 120.570 0.078 0.000 2.433 143 I HA 0.387 4.558 4.170 0.002 0.000 0.292 143 I C -0.055 176.128 176.117 0.109 0.000 1.001 143 I CA -0.534 60.791 61.300 0.042 0.000 1.119 143 I CB 1.580 39.524 38.000 -0.094 0.000 1.289 143 I HN 0.661 nan 8.210 nan 0.000 0.438 144 H N 5.542 124.585 119.070 -0.045 0.000 3.013 144 H HA 0.523 5.080 4.556 0.001 0.000 0.326 144 H C -1.651 173.642 175.328 -0.059 0.000 0.973 144 H CA -0.759 55.257 56.048 -0.053 0.000 1.369 144 H CB 1.525 31.268 29.762 -0.031 0.000 1.598 144 H HN 0.354 nan 8.280 nan 0.000 0.518 145 V N 6.744 126.617 119.914 -0.067 0.000 2.368 145 V HA 0.125 4.246 4.120 0.002 0.000 0.266 145 V C 0.096 176.045 176.094 -0.241 0.000 1.045 145 V CA -0.509 61.733 62.300 -0.097 0.000 0.899 145 V CB 0.874 32.754 31.823 0.095 0.000 1.006 145 V HN 0.420 nan 8.190 nan 0.000 0.470 146 V N 8.393 128.137 119.914 -0.284 0.000 2.398 146 V HA 0.392 4.513 4.120 0.002 0.000 0.286 146 V C -2.052 173.967 176.094 -0.124 0.000 1.026 146 V CA -1.982 60.147 62.300 -0.286 0.000 0.868 146 V CB 1.930 33.552 31.823 -0.335 0.000 0.982 146 V HN 0.692 nan 8.190 nan 0.000 0.443 147 P HA 0.187 nan 4.420 nan 0.000 0.276 147 P C 0.465 177.744 177.300 -0.036 0.000 1.230 147 P CA 0.019 63.095 63.100 -0.039 0.000 0.776 147 P CB 1.246 32.931 31.700 -0.025 0.000 0.888 148 T N 0.762 115.303 114.554 -0.023 0.000 3.031 148 T HA 0.274 4.625 4.350 0.002 0.000 0.236 148 T C 1.158 175.852 174.700 -0.011 0.000 1.005 148 T CA 0.690 62.779 62.100 -0.019 0.000 1.230 148 T CB -0.791 68.067 68.868 -0.018 0.000 0.913 148 T HN 0.429 nan 8.240 nan 0.000 0.419 149 G N 0.176 108.974 108.800 -0.004 0.000 2.857 149 G HA2 0.481 4.442 3.960 0.002 0.000 0.217 149 G HA3 0.481 4.442 3.960 0.002 0.000 0.217 149 G C 0.428 175.331 174.900 0.005 0.000 1.357 149 G CA -0.588 44.513 45.100 0.000 0.000 1.033 149 G HN 0.277 nan 8.290 nan 0.000 0.571 150 K N -0.612 119.793 120.400 0.008 0.000 2.103 150 K HA 0.022 4.343 4.320 0.002 0.000 0.204 150 K C 0.368 176.979 176.600 0.019 0.000 1.052 150 K CA 1.043 57.337 56.287 0.012 0.000 0.945 150 K CB 0.206 32.713 32.500 0.011 0.000 0.722 150 K HN 0.306 nan 8.250 nan 0.000 0.443 151 D N 0.848 121.259 120.400 0.020 0.000 2.696 151 D HA 0.067 4.708 4.640 0.002 0.000 0.269 151 D C -0.718 175.597 176.300 0.025 0.000 1.319 151 D CA 0.116 54.133 54.000 0.027 0.000 0.826 151 D CB 0.877 41.696 40.800 0.031 0.000 1.086 151 D HN 0.107 nan 8.370 nan 0.000 0.481 152 S N -0.228 115.483 115.700 0.020 0.000 2.595 152 S HA 0.775 5.246 4.470 0.002 0.000 0.281 152 S C -0.252 174.356 174.600 0.014 0.000 1.117 152 S CA -0.730 57.480 58.200 0.017 0.000 0.873 152 S CB 2.459 65.665 63.200 0.010 0.000 1.108 152 S HN 0.281 nan 8.310 nan 0.000 0.477 153 C N -0.368 118.940 119.300 0.014 0.000 3.321 153 C HA 0.904 5.365 4.460 0.002 0.000 0.329 153 C C -1.228 173.762 174.990 -0.000 0.000 1.394 153 C CA -0.714 58.307 59.018 0.004 0.000 1.291 153 C CB 0.552 28.305 27.740 0.022 0.000 1.606 153 C HN 0.853 nan 8.230 nan 0.000 0.463 154 V N 1.701 121.601 119.914 -0.024 0.000 2.487 154 V HA 0.455 4.576 4.120 0.002 0.000 0.298 154 V C -0.149 175.931 176.094 -0.024 0.000 1.028 154 V CA -0.276 62.009 62.300 -0.024 0.000 0.860 154 V CB 1.605 33.401 31.823 -0.046 0.000 0.991 154 V HN 0.775 nan 8.190 nan 0.000 0.427 155 I N 5.080 125.664 120.570 0.024 0.000 2.308 155 I HA 0.278 4.449 4.170 0.002 0.000 0.293 155 I C 0.360 176.504 176.117 0.045 0.000 1.078 155 I CA -0.064 61.262 61.300 0.043 0.000 1.292 155 I CB 0.355 38.439 38.000 0.139 0.000 1.423 155 I HN 0.485 nan 8.210 nan 0.000 0.493 156 K N 5.358 125.770 120.400 0.020 0.000 2.292 156 K HA 0.429 4.750 4.320 0.002 0.000 0.270 156 K C -0.579 176.093 176.600 0.120 0.000 1.062 156 K CA -0.294 56.035 56.287 0.070 0.000 0.916 156 K CB 1.208 33.741 32.500 0.055 0.000 1.166 156 K HN 0.466 nan 8.250 nan 0.000 0.458 157 S N 1.253 117.049 115.700 0.160 0.000 2.501 157 S HA 0.521 4.992 4.470 0.002 0.000 0.301 157 S C -0.594 174.079 174.600 0.121 0.000 1.096 157 S CA -0.815 57.471 58.200 0.143 0.000 1.063 157 S CB 1.545 64.849 63.200 0.174 0.000 1.042 157 S HN 0.674 nan 8.310 nan 0.000 0.494 158 S N 0.533 116.254 115.700 0.035 0.000 2.579 158 S HA 0.798 5.269 4.470 0.002 0.000 0.272 158 S C -0.881 173.642 174.600 -0.129 0.000 1.141 158 S CA -0.852 57.285 58.200 -0.106 0.000 0.843 158 S CB 1.764 64.826 63.200 -0.231 0.000 1.122 158 S HN 0.711 nan 8.310 nan 0.000 0.468 159 T N -0.688 113.745 114.554 -0.202 0.000 2.879 159 T HA 0.563 4.914 4.350 0.002 0.000 0.290 159 T C -1.143 173.409 174.700 -0.247 0.000 0.993 159 T CA -0.402 61.548 62.100 -0.250 0.000 0.975 159 T CB 1.447 70.122 68.868 -0.321 0.000 0.981 159 T HN 0.820 nan 8.240 nan 0.000 0.439 160 E N 3.875 123.934 120.200 -0.234 0.000 2.179 160 E HA 0.586 4.937 4.350 0.002 0.000 0.275 160 E C -1.365 175.154 176.600 -0.135 0.000 0.945 160 E CA -0.917 55.399 56.400 -0.140 0.000 0.792 160 E CB 0.970 30.675 29.700 0.009 0.000 1.125 160 E HN 0.753 nan 8.360 nan 0.000 0.397 161 Y N 0.961 121.180 120.300 -0.135 0.000 2.588 161 Y HA 0.539 5.091 4.550 0.002 0.000 0.343 161 Y C -1.422 174.615 175.900 0.230 0.000 1.065 161 Y CA -1.234 56.819 58.100 -0.078 0.000 1.038 161 Y CB 1.114 39.487 38.460 -0.145 0.000 1.297 161 Y HN 0.374 nan 8.280 nan 0.000 0.467 162 H N 1.885 121.137 119.070 0.304 0.000 2.505 162 H HA 0.694 5.252 4.556 0.002 0.000 0.338 162 H C -0.904 174.572 175.328 0.247 0.000 1.057 162 H CA -1.431 54.723 56.048 0.176 0.000 1.202 162 H CB 1.716 31.567 29.762 0.149 0.000 1.466 162 H HN 0.728 nan 8.280 nan 0.000 0.499 163 V N 1.379 121.483 119.914 0.318 0.000 2.680 163 V HA 0.400 4.521 4.120 0.002 0.000 0.309 163 V C 0.269 176.491 176.094 0.214 0.000 1.052 163 V CA -1.338 61.136 62.300 0.289 0.000 0.908 163 V CB 2.068 34.089 31.823 0.330 0.000 1.001 163 V HN 0.531 nan 8.190 nan 0.000 0.431 164 K N 3.467 124.001 120.400 0.223 0.000 2.401 164 K HA 0.212 4.533 4.320 0.002 0.000 0.278 164 K C -1.791 174.950 176.600 0.236 0.000 1.018 164 K CA -1.160 55.262 56.287 0.225 0.000 0.981 164 K CB 0.831 33.503 32.500 0.286 0.000 0.933 164 K HN 0.408 nan 8.250 nan 0.000 0.477 165 P HA -0.262 nan 4.420 nan 0.000 0.217 165 P C 0.664 178.012 177.300 0.080 0.000 1.148 165 P CA 1.265 64.425 63.100 0.101 0.000 0.828 165 P CB 0.072 31.808 31.700 0.059 0.000 0.783 166 E N -1.432 118.809 120.200 0.070 0.000 2.331 166 E HA -0.163 4.188 4.350 0.002 0.000 0.199 166 E C 0.835 177.282 176.600 -0.254 0.000 1.008 166 E CA 1.071 57.417 56.400 -0.091 0.000 0.843 166 E CB -0.833 28.795 29.700 -0.120 0.000 0.761 166 E HN 0.303 nan 8.360 nan 0.000 0.507 167 F N 0.368 120.352 119.950 0.058 0.000 2.728 167 F HA 0.103 4.631 4.527 0.001 0.000 0.314 167 F C 2.021 177.868 175.800 0.077 0.000 1.094 167 F CA -0.038 58.001 58.000 0.065 0.000 1.217 167 F CB 0.831 39.880 39.000 0.081 0.000 1.056 167 F HN -0.064 nan 8.300 nan 0.000 0.577 168 V N -1.042 119.005 119.914 0.221 0.000 2.392 168 V HA -0.253 3.868 4.120 0.002 0.000 0.249 168 V C 1.932 178.108 176.094 0.136 0.000 1.059 168 V CA 1.881 64.293 62.300 0.187 0.000 1.051 168 V CB -0.617 31.288 31.823 0.137 0.000 0.658 168 V HN 0.155 nan 8.190 nan 0.000 0.455 169 K N 0.510 120.961 120.400 0.086 0.000 2.296 169 K HA 0.302 4.623 4.320 0.002 0.000 0.200 169 K C 1.859 178.492 176.600 0.055 0.000 1.048 169 K CA 1.384 57.703 56.287 0.053 0.000 0.966 169 K CB -0.359 32.151 32.500 0.017 0.000 0.754 169 K HN 0.542 nan 8.250 nan 0.000 0.466 170 I N 0.068 120.687 120.570 0.082 0.000 2.339 170 I HA -0.177 3.994 4.170 0.002 0.000 0.245 170 I C 1.989 178.165 176.117 0.100 0.000 1.096 170 I CA 0.774 62.127 61.300 0.088 0.000 1.408 170 I CB -0.031 38.051 38.000 0.136 0.000 1.092 170 I HN -0.007 nan 8.210 nan 0.000 0.423 171 V N -1.814 118.184 119.914 0.140 0.000 2.992 171 V HA -0.056 4.065 4.120 0.002 0.000 0.250 171 V C 2.177 178.282 176.094 0.019 0.000 1.090 171 V CA 1.068 63.417 62.300 0.083 0.000 1.101 171 V CB -0.575 31.289 31.823 0.069 0.000 0.743 171 V HN 0.501 nan 8.190 nan 0.000 0.468 172 E N 2.305 122.559 120.200 0.090 0.000 2.095 172 E HA -0.269 4.082 4.350 0.002 0.000 0.212 172 E C -0.176 176.455 176.600 0.052 0.000 1.044 172 E CA 2.765 59.227 56.400 0.104 0.000 0.857 172 E CB -1.321 28.443 29.700 0.107 0.000 0.764 172 E HN 0.575 nan 8.360 nan 0.000 0.462 173 P HA -0.047 nan 4.420 nan 0.000 0.229 173 P C 1.140 178.461 177.300 0.036 0.000 1.160 173 P CA 0.931 64.053 63.100 0.036 0.000 0.777 173 P CB 0.014 31.734 31.700 0.033 0.000 0.814 174 L N -1.653 119.591 121.223 0.035 0.000 2.249 174 L HA 0.088 4.429 4.340 0.002 0.000 0.207 174 L C 1.128 178.006 176.870 0.014 0.000 1.090 174 L CA 0.357 55.259 54.840 0.103 0.000 0.802 174 L CB -0.279 41.928 42.059 0.246 0.000 0.947 174 L HN -0.126 nan 8.230 nan 0.000 0.453 175 I N 0.739 121.177 120.570 -0.220 0.000 2.312 175 I HA 0.136 4.306 4.170 0.002 0.000 0.291 175 I C 0.377 176.421 176.117 -0.122 0.000 1.031 175 I CA -0.015 61.045 61.300 -0.399 0.000 1.293 175 I CB 1.103 38.631 38.000 -0.788 0.000 1.403 175 I HN 0.133 nan 8.210 nan 0.000 0.484 176 T N -0.088 114.438 114.554 -0.047 0.000 2.864 176 T HA 0.280 4.631 4.350 0.002 0.000 0.289 176 T C 0.760 175.469 174.700 0.016 0.000 1.082 176 T CA -0.300 61.805 62.100 0.007 0.000 1.009 176 T CB 1.607 70.489 68.868 0.023 0.000 1.234 176 T HN 0.544 nan 8.240 nan 0.000 0.526 177 T N -2.096 112.470 114.554 0.020 0.000 3.148 177 T HA 0.243 4.594 4.350 0.002 0.000 0.253 177 T C 2.145 176.815 174.700 -0.051 0.000 1.134 177 T CA 0.615 62.715 62.100 0.001 0.000 1.051 177 T CB -0.924 67.965 68.868 0.034 0.000 0.959 177 T HN 0.924 nan 8.240 nan 0.000 0.525 178 G N 3.101 111.886 108.800 -0.026 0.000 2.681 178 G HA2 -0.227 3.734 3.960 0.002 0.000 0.220 178 G HA3 -0.227 3.734 3.960 0.002 0.000 0.220 178 G C -0.517 174.363 174.900 -0.033 0.000 1.210 178 G CA 1.093 46.170 45.100 -0.037 0.000 0.783 178 G HN 0.477 nan 8.290 nan 0.000 0.609 179 P HA -0.052 nan 4.420 nan 0.000 0.215 179 P C 2.114 179.446 177.300 0.054 0.000 1.153 179 P CA 0.840 63.978 63.100 0.063 0.000 0.853 179 P CB -0.181 31.602 31.700 0.138 0.000 0.788 180 L N -1.262 119.983 121.223 0.036 0.000 2.093 180 L HA -0.130 4.211 4.340 0.002 0.000 0.208 180 L C 2.514 179.360 176.870 -0.040 0.000 1.085 180 L CA 1.445 56.311 54.840 0.043 0.000 0.755 180 L CB -1.160 40.931 42.059 0.054 0.000 0.904 180 L HN -0.057 nan 8.230 nan 0.000 0.435 181 A N 0.330 123.005 122.820 -0.243 0.000 1.877 181 A HA 0.001 4.322 4.320 0.002 0.000 0.216 181 A C 1.707 179.223 177.584 -0.113 0.000 1.186 181 A CA 1.119 52.901 52.037 -0.426 0.000 0.620 181 A CB -0.707 17.942 19.000 -0.585 0.000 0.822 181 A HN 0.354 nan 8.150 nan 0.000 0.443 185 D N 1.412 121.871 120.400 0.098 0.000 2.104 185 D HA -0.052 4.589 4.640 0.002 0.000 0.194 185 D C 2.093 178.413 176.300 0.032 0.000 0.994 185 D CA 1.999 56.038 54.000 0.066 0.000 0.830 185 D CB -0.401 40.428 40.800 0.048 0.000 0.959 185 D HN 0.563 nan 8.370 nan 0.000 0.452 186 A N 0.443 123.271 122.820 0.013 0.000 1.898 186 A HA -0.090 4.231 4.320 0.002 0.000 0.216 186 A C 2.403 179.971 177.584 -0.026 0.000 1.181 186 A CA 0.777 52.810 52.037 -0.007 0.000 0.620 186 A CB -0.612 18.381 19.000 -0.011 0.000 0.819 186 A HN 0.173 nan 8.150 nan 0.000 0.442 187 I N 0.643 121.181 120.570 -0.054 0.000 2.202 187 I HA -0.241 3.930 4.170 0.002 0.000 0.242 187 I C 2.921 179.023 176.117 -0.026 0.000 1.091 187 I CA 1.523 62.769 61.300 -0.090 0.000 1.368 187 I CB -0.247 37.598 38.000 -0.259 0.000 1.058 187 I HN 0.489 nan 8.210 nan 0.000 0.410 188 S N 0.810 116.523 115.700 0.022 0.000 2.370 188 S HA -0.228 4.243 4.470 0.002 0.000 0.226 188 S C 1.975 176.566 174.600 -0.014 0.000 1.033 188 S CA 1.053 59.269 58.200 0.027 0.000 1.011 188 S CB -0.480 62.755 63.200 0.058 0.000 0.852 188 S HN 0.375 nan 8.310 nan 0.000 0.457 189 K N 0.534 120.927 120.400 -0.013 0.000 2.097 189 K HA 0.060 4.381 4.320 0.002 0.000 0.205 189 K C 2.140 178.710 176.600 -0.049 0.000 1.050 189 K CA 1.158 57.429 56.287 -0.028 0.000 0.938 189 K CB -0.425 32.068 32.500 -0.012 0.000 0.718 189 K HN 0.309 nan 8.250 nan 0.000 0.442 190 L N 0.783 121.978 121.223 -0.045 0.000 2.046 190 L HA -0.167 4.174 4.340 0.002 0.000 0.208 190 L C 1.959 178.779 176.870 -0.084 0.000 1.077 190 L CA 1.439 56.246 54.840 -0.055 0.000 0.747 190 L CB -0.108 41.921 42.059 -0.050 0.000 0.896 190 L HN -0.113 nan 8.230 nan 0.000 0.432 191 V N -0.875 118.986 119.914 -0.087 0.000 2.488 191 V HA -0.199 3.922 4.120 0.002 0.000 0.246 191 V C 2.401 178.343 176.094 -0.252 0.000 1.046 191 V CA 1.439 63.673 62.300 -0.111 0.000 1.053 191 V CB -0.332 31.463 31.823 -0.047 0.000 0.679 191 V HN 0.371 nan 8.190 nan 0.000 0.458 192 L N 0.630 121.720 121.223 -0.220 0.000 2.027 192 L HA -0.176 4.165 4.340 0.002 0.000 0.206 192 L C 2.696 179.284 176.870 -0.470 0.000 1.074 192 L CA 2.168 56.830 54.840 -0.298 0.000 0.745 192 L CB -0.589 41.390 42.059 -0.134 0.000 0.898 192 L HN 0.547 nan 8.230 nan 0.000 0.433 193 E N -0.772 119.267 120.200 -0.268 0.000 2.418 193 E HA -0.135 4.216 4.350 0.002 0.000 0.197 193 E C -0.155 176.393 176.600 -0.087 0.000 1.026 193 E CA 0.073 56.385 56.400 -0.146 0.000 0.862 193 E CB -0.202 29.466 29.700 -0.053 0.000 0.799 193 E HN 0.524 nan 8.360 nan 0.000 0.518 194 H N 0.000 119.060 119.070 -0.016 0.000 2.539 194 H HA 0.000 4.557 4.556 0.002 0.000 0.296 194 H CA 0.000 56.032 56.048 -0.027 0.000 1.023 194 H CB 0.000 29.748 29.762 -0.023 0.000 1.292 194 H HN 0.000 nan 8.280 nan 0.000 0.496