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 2x3o_1_B DATA FIRST_RESID 36 DATA SEQUENCE DSASQAEQFL KLVHADKLTV PVYAQVQQXL AQRFAQAKAP ESKKAVLERY DATA SEQUENCE QAKANAELDR AIGWDKIKPE LIKLYTTNFT ESELKDLNAF YQSPLGKKVL DATA SEQUENCE EKXPRLTAES AQLTQAKLQG AVEPVNKLXA DXDKE 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 36 D HA 0.000 nan 4.640 nan 0.000 0.175 36 D C 0.000 176.316 176.300 0.026 0.000 2.045 36 D CA 0.000 54.012 54.000 0.020 0.000 0.868 36 D CB 0.000 40.811 40.800 0.018 0.000 0.688 37 S N -0.197 115.519 115.700 0.028 0.000 2.382 37 S HA 0.011 4.482 4.470 0.001 0.000 0.228 37 S C 1.998 176.622 174.600 0.039 0.000 1.027 37 S CA 1.949 60.170 58.200 0.036 0.000 0.991 37 S CB -0.339 62.884 63.200 0.039 0.000 0.823 37 S HN 0.495 nan 8.310 nan 0.000 0.469 38 A N 0.921 123.762 122.820 0.034 0.000 1.969 38 A HA -0.043 4.278 4.320 0.001 0.000 0.218 38 A C 2.272 179.877 177.584 0.035 0.000 1.169 38 A CA 1.897 53.955 52.037 0.035 0.000 0.635 38 A CB -0.789 18.226 19.000 0.024 0.000 0.810 38 A HN 0.705 nan 8.150 nan 0.000 0.445 39 S N -1.365 114.354 115.700 0.030 0.000 2.522 39 S HA -0.062 4.409 4.470 0.001 0.000 0.227 39 S C 1.758 176.381 174.600 0.039 0.000 0.986 39 S CA 0.734 58.953 58.200 0.032 0.000 0.929 39 S CB -0.138 63.077 63.200 0.025 0.000 0.769 39 S HN 0.513 nan 8.310 nan 0.000 0.529 40 Q N 1.658 121.482 119.800 0.039 0.000 2.020 40 Q HA 0.193 4.534 4.340 0.001 0.000 0.198 40 Q C 2.615 178.647 176.000 0.053 0.000 0.974 40 Q CA 1.637 57.465 55.803 0.043 0.000 0.829 40 Q CB -0.967 27.792 28.738 0.034 0.000 0.894 40 Q HN 0.684 nan 8.270 nan 0.000 0.433 41 A N 1.206 124.055 122.820 0.048 0.000 1.940 41 A HA -0.215 4.106 4.320 0.001 0.000 0.219 41 A C 2.026 179.673 177.584 0.105 0.000 1.176 41 A CA 1.499 53.570 52.037 0.057 0.000 0.631 41 A CB -0.427 18.627 19.000 0.090 0.000 0.814 41 A HN 0.352 nan 8.150 nan 0.000 0.446 42 E N -0.821 119.429 120.200 0.083 0.000 2.001 42 E HA -0.286 4.064 4.350 0.001 0.000 0.195 42 E C 2.221 178.870 176.600 0.083 0.000 1.002 42 E CA 1.647 58.098 56.400 0.086 0.000 0.819 42 E CB -0.239 29.496 29.700 0.059 0.000 0.769 42 E HN 0.583 nan 8.360 nan 0.000 0.454 43 Q N 0.376 120.213 119.800 0.061 0.000 2.207 43 Q HA -0.243 4.097 4.340 0.001 0.000 0.215 43 Q C 1.879 177.890 176.000 0.019 0.000 1.006 43 Q CA 2.174 58.000 55.803 0.038 0.000 0.903 43 Q CB -0.784 27.980 28.738 0.044 0.000 0.947 43 Q HN 0.403 nan 8.270 nan 0.000 0.414 44 F N -0.740 119.137 119.950 -0.122 0.000 2.146 44 F HA -0.109 4.419 4.527 0.000 0.000 0.298 44 F C 1.491 177.126 175.800 -0.274 0.000 1.096 44 F CA 1.323 59.192 58.000 -0.218 0.000 1.275 44 F CB -0.012 38.792 39.000 -0.327 0.000 1.008 44 F HN 0.136 nan 8.300 nan 0.000 0.480 45 L N 0.369 121.471 121.223 -0.203 0.000 2.179 45 L HA -0.108 4.232 4.340 0.001 0.000 0.208 45 L C 2.427 179.133 176.870 -0.273 0.000 1.096 45 L CA 1.341 56.027 54.840 -0.257 0.000 0.779 45 L CB -0.733 41.395 42.059 0.115 0.000 0.922 45 L HN 0.091 nan 8.230 nan 0.000 0.443 46 K N 1.023 121.329 120.400 -0.157 0.000 1.991 46 K HA -0.196 4.124 4.320 0.001 0.000 0.212 46 K C 2.131 178.471 176.600 -0.434 0.000 1.049 46 K CA 1.636 57.810 56.287 -0.188 0.000 0.932 46 K CB -0.326 32.135 32.500 -0.065 0.000 0.717 46 K HN 0.136 nan 8.250 nan 0.000 0.441 47 L N 1.258 122.226 121.223 -0.425 0.000 2.043 47 L HA -0.180 4.160 4.340 0.001 0.000 0.212 47 L C 2.328 178.738 176.870 -0.767 0.000 1.075 47 L CA 1.555 56.084 54.840 -0.517 0.000 0.752 47 L CB -0.532 41.336 42.059 -0.319 0.000 0.891 47 L HN 0.325 nan 8.230 nan 0.000 0.432 48 V N -4.525 114.885 119.914 -0.840 0.000 3.623 48 V HA 0.016 4.136 4.120 0.001 0.000 0.271 48 V C 0.507 176.319 176.094 -0.470 0.000 1.248 48 V CA -0.207 61.632 62.300 -0.768 0.000 1.156 48 V CB -1.108 30.111 31.823 -1.007 0.000 0.870 48 V HN 0.495 nan 8.190 nan 0.000 0.453 49 H N -0.056 118.811 119.070 -0.338 0.000 2.591 49 H HA -0.190 4.366 4.556 0.001 0.000 0.325 49 H C 1.389 176.532 175.328 -0.308 0.000 1.096 49 H CA 0.792 56.657 56.048 -0.304 0.000 1.108 49 H CB -1.365 28.254 29.762 -0.239 0.000 1.590 49 H HN 0.733 nan 8.280 nan 0.000 0.399 50 A N 0.864 123.532 122.820 -0.253 0.000 2.132 50 A HA -0.081 4.239 4.320 0.001 0.000 0.213 50 A C 2.084 179.500 177.584 -0.279 0.000 1.154 50 A CA 0.700 52.634 52.037 -0.172 0.000 0.753 50 A CB 0.186 19.154 19.000 -0.053 0.000 0.826 50 A HN 0.564 nan 8.150 nan 0.000 0.469 51 D N 0.731 120.744 120.400 -0.644 0.000 2.221 51 D HA -0.182 4.459 4.640 0.001 0.000 0.204 51 D C 0.912 176.927 176.300 -0.474 0.000 0.982 51 D CA 0.943 54.354 54.000 -0.981 0.000 0.857 51 D CB -0.247 39.637 40.800 -1.526 0.000 0.934 51 D HN 0.276 nan 8.370 nan 0.000 0.475 52 K N 0.339 120.549 120.400 -0.317 0.000 2.426 52 K HA 0.182 4.503 4.320 0.001 0.000 0.193 52 K C 2.289 178.801 176.600 -0.146 0.000 1.028 52 K CA -0.203 55.944 56.287 -0.233 0.000 1.047 52 K CB 0.009 32.383 32.500 -0.210 0.000 0.821 52 K HN 0.282 nan 8.250 nan 0.000 0.513 53 L N 1.544 122.704 121.223 -0.105 0.000 2.189 53 L HA -0.210 4.131 4.340 0.001 0.000 0.214 53 L C 2.181 179.047 176.870 -0.007 0.000 1.097 53 L CA 1.918 56.738 54.840 -0.034 0.000 0.764 53 L CB -1.038 41.028 42.059 0.011 0.000 0.900 53 L HN 0.277 nan 8.230 nan 0.000 0.436 54 T N -4.696 109.848 114.554 -0.017 0.000 3.067 54 T HA 0.006 4.356 4.350 0.001 0.000 0.261 54 T C 1.815 176.537 174.700 0.037 0.000 1.110 54 T CA 0.311 62.444 62.100 0.054 0.000 1.113 54 T CB -0.287 68.650 68.868 0.115 0.000 0.917 54 T HN 0.037 nan 8.240 nan 0.000 0.499 55 V N 3.118 122.986 119.914 -0.078 0.000 2.252 55 V HA -0.200 3.921 4.120 0.001 0.000 0.255 55 V C -0.017 176.095 176.094 0.030 0.000 1.071 55 V CA 2.421 64.673 62.300 -0.079 0.000 1.050 55 V CB -1.621 30.137 31.823 -0.109 0.000 0.654 55 V HN 0.400 nan 8.190 nan 0.000 0.448 56 P HA -0.136 nan 4.420 nan 0.000 0.217 56 P C 1.667 179.021 177.300 0.089 0.000 1.148 56 P CA 1.594 64.724 63.100 0.050 0.000 0.834 56 P CB -0.144 31.577 31.700 0.035 0.000 0.783 57 V N -3.282 116.716 119.914 0.139 0.000 2.788 57 V HA -0.160 3.961 4.120 0.001 0.000 0.251 57 V C 2.030 178.225 176.094 0.169 0.000 1.068 57 V CA 1.243 63.630 62.300 0.144 0.000 1.090 57 V CB -1.443 30.464 31.823 0.140 0.000 0.710 57 V HN 0.105 nan 8.190 nan 0.000 0.467 58 Y N 1.175 121.480 120.300 0.008 0.000 2.130 58 Y HA -0.039 4.511 4.550 0.001 0.000 0.287 58 Y C 2.761 178.664 175.900 0.005 0.000 1.124 58 Y CA 1.209 59.313 58.100 0.008 0.000 1.118 58 Y CB -0.555 37.906 38.460 0.003 0.000 0.994 58 Y HN 0.172 nan 8.280 nan 0.000 0.497 59 A N 0.111 123.037 122.820 0.176 0.000 1.917 59 A HA -0.346 3.974 4.320 0.001 0.000 0.219 59 A C 2.113 179.733 177.584 0.060 0.000 1.182 59 A CA 2.217 54.307 52.037 0.089 0.000 0.633 59 A CB -0.976 18.058 19.000 0.056 0.000 0.819 59 A HN 0.603 nan 8.150 nan 0.000 0.448 60 Q N -0.069 119.767 119.800 0.060 0.000 2.030 60 Q HA -0.168 4.173 4.340 0.001 0.000 0.204 60 Q C 2.148 178.163 176.000 0.025 0.000 0.986 60 Q CA 2.881 58.706 55.803 0.038 0.000 0.843 60 Q CB -0.427 28.333 28.738 0.037 0.000 0.904 60 Q HN 0.726 nan 8.270 nan 0.000 0.420 61 V N -1.256 118.667 119.914 0.015 0.000 2.295 61 V HA -0.247 3.874 4.120 0.001 0.000 0.246 61 V C 1.943 178.042 176.094 0.007 0.000 1.049 61 V CA 2.030 64.329 62.300 -0.003 0.000 1.024 61 V CB -0.982 30.817 31.823 -0.039 0.000 0.648 61 V HN 0.372 nan 8.190 nan 0.000 0.447 62 Q N 0.008 119.818 119.800 0.017 0.000 2.508 62 Q HA -0.088 4.252 4.340 0.001 0.000 0.214 62 Q C 1.305 177.319 176.000 0.023 0.000 0.979 62 Q CA 0.905 56.721 55.803 0.022 0.000 0.911 62 Q CB 0.024 28.783 28.738 0.034 0.000 0.969 62 Q HN 0.823 nan 8.270 nan 0.000 0.504 66 A N 0.231 123.094 122.820 0.071 0.000 1.940 66 A HA -0.371 3.950 4.320 0.001 0.000 0.221 66 A C 2.044 179.710 177.584 0.136 0.000 1.190 66 A CA 2.929 55.032 52.037 0.110 0.000 0.647 66 A CB -0.641 18.396 19.000 0.062 0.000 0.821 66 A HN 0.616 nan 8.150 nan 0.000 0.457 67 Q N -1.107 118.742 119.800 0.080 0.000 2.224 67 Q HA -0.078 4.262 4.340 0.001 0.000 0.203 67 Q C 2.025 178.053 176.000 0.047 0.000 0.970 67 Q CA 1.542 57.378 55.803 0.054 0.000 0.865 67 Q CB -0.080 28.678 28.738 0.033 0.000 0.922 67 Q HN 0.555 nan 8.270 nan 0.000 0.445 68 R N -0.971 119.565 120.500 0.061 0.000 2.223 68 R HA 0.069 4.410 4.340 0.001 0.000 0.198 68 R C 1.537 177.874 176.300 0.062 0.000 0.984 68 R CA 0.503 56.626 56.100 0.038 0.000 1.018 68 R CB -0.131 30.179 30.300 0.018 0.000 0.945 68 R HN 0.367 nan 8.270 nan 0.000 0.479 69 F N 0.811 120.741 119.950 -0.033 0.000 2.661 69 F HA 0.056 4.583 4.527 0.001 0.000 0.298 69 F C 1.485 177.274 175.800 -0.019 0.000 1.137 69 F CA 0.826 58.808 58.000 -0.029 0.000 1.454 69 F CB 0.332 39.322 39.000 -0.017 0.000 1.103 69 F HN -0.087 nan 8.300 nan 0.000 0.577 70 A N -0.904 121.896 122.820 -0.034 0.000 2.508 70 A HA 0.144 4.465 4.320 0.001 0.000 0.250 70 A C 1.771 179.309 177.584 -0.077 0.000 1.208 70 A CA -0.162 51.816 52.037 -0.099 0.000 0.960 70 A CB -0.258 18.743 19.000 0.002 0.000 1.099 70 A HN 0.395 nan 8.150 nan 0.000 0.542 71 Q N -0.177 119.590 119.800 -0.054 0.000 2.291 71 Q HA 0.088 4.428 4.340 0.001 0.000 0.205 71 Q C 1.112 177.068 176.000 -0.073 0.000 0.970 71 Q CA 0.883 56.657 55.803 -0.048 0.000 0.876 71 Q CB -0.044 28.676 28.738 -0.030 0.000 0.935 71 Q HN 0.718 nan 8.270 nan 0.000 0.455 72 A N 0.492 123.242 122.820 -0.117 0.000 2.452 72 A HA 0.430 4.751 4.320 0.001 0.000 0.285 72 A C -0.633 176.838 177.584 -0.189 0.000 1.209 72 A CA -0.660 51.293 52.037 -0.140 0.000 0.940 72 A CB 0.423 19.333 19.000 -0.150 0.000 1.440 72 A HN 0.033 nan 8.150 nan 0.000 0.480 73 K N 0.185 120.475 120.400 -0.184 0.000 2.472 73 K HA 0.339 4.660 4.320 0.001 0.000 0.280 73 K C -0.152 176.262 176.600 -0.310 0.000 1.028 73 K CA 1.061 57.236 56.287 -0.186 0.000 1.045 73 K CB 0.195 32.615 32.500 -0.133 0.000 0.902 73 K HN 0.755 nan 8.250 nan 0.000 0.478 74 A N 7.170 129.842 122.820 -0.247 0.000 3.000 74 A HA 0.317 4.637 4.320 0.001 0.000 0.315 74 A C -1.970 175.549 177.584 -0.108 0.000 1.434 74 A CA -1.270 50.598 52.037 -0.282 0.000 1.108 74 A CB -0.721 18.191 19.000 -0.147 0.000 1.171 74 A HN 0.781 nan 8.150 nan 0.000 0.524 75 P HA 0.277 nan 4.420 nan 0.000 0.286 75 P C -0.034 177.348 177.300 0.138 0.000 1.293 75 P CA -0.136 62.985 63.100 0.035 0.000 0.770 75 P CB 1.136 32.857 31.700 0.034 0.000 1.206 76 E N -1.432 118.832 120.200 0.107 0.000 2.714 76 E HA 0.059 4.410 4.350 0.001 0.000 0.219 76 E C 0.860 177.509 176.600 0.081 0.000 0.979 76 E CA 0.068 56.530 56.400 0.102 0.000 1.092 76 E CB 0.341 30.081 29.700 0.066 0.000 1.049 76 E HN 0.429 nan 8.360 nan 0.000 0.487 77 S N -0.556 115.196 115.700 0.087 0.000 2.540 77 S HA 0.177 4.647 4.470 0.001 0.000 0.222 77 S C 1.211 175.865 174.600 0.089 0.000 1.008 77 S CA -0.358 57.883 58.200 0.068 0.000 0.939 77 S CB 0.291 63.521 63.200 0.050 0.000 0.865 77 S HN 0.016 nan 8.310 nan 0.000 0.499 78 K N 1.320 121.815 120.400 0.157 0.000 2.410 78 K HA 0.277 4.598 4.320 0.001 0.000 0.200 78 K C 1.042 177.752 176.600 0.182 0.000 1.023 78 K CA -0.211 56.211 56.287 0.225 0.000 1.149 78 K CB 0.165 32.858 32.500 0.322 0.000 0.859 78 K HN 0.345 nan 8.250 nan 0.000 0.514 79 K N 1.136 121.576 120.400 0.066 0.000 2.113 79 K HA -0.166 4.154 4.320 0.001 0.000 0.208 79 K C 2.066 178.550 176.600 -0.192 0.000 1.047 79 K CA 1.471 57.673 56.287 -0.143 0.000 0.928 79 K CB -0.110 32.359 32.500 -0.053 0.000 0.716 79 K HN 0.141 nan 8.250 nan 0.000 0.446 80 A N 0.968 123.745 122.820 -0.071 0.000 1.972 80 A HA -0.143 4.177 4.320 0.001 0.000 0.219 80 A C 2.290 179.847 177.584 -0.044 0.000 1.169 80 A CA 1.840 53.848 52.037 -0.049 0.000 0.635 80 A CB -0.731 18.265 19.000 -0.007 0.000 0.810 80 A HN 0.255 nan 8.150 nan 0.000 0.446 81 V N -2.369 117.531 119.914 -0.023 0.000 2.548 81 V HA -0.098 4.022 4.120 0.001 0.000 0.249 81 V C 2.199 178.318 176.094 0.042 0.000 1.055 81 V CA 1.791 64.134 62.300 0.073 0.000 1.065 81 V CB -0.779 31.148 31.823 0.173 0.000 0.681 81 V HN 0.331 nan 8.190 nan 0.000 0.462 82 L N 1.184 122.256 121.223 -0.252 0.000 2.056 82 L HA -0.051 4.289 4.340 0.001 0.000 0.207 82 L C 2.523 179.327 176.870 -0.110 0.000 1.078 82 L CA 2.186 56.844 54.840 -0.302 0.000 0.749 82 L CB -0.696 40.900 42.059 -0.771 0.000 0.901 82 L HN 0.429 nan 8.230 nan 0.000 0.433 83 E N -0.886 119.244 120.200 -0.118 0.000 2.076 83 E HA -0.175 4.176 4.350 0.001 0.000 0.190 83 E C 2.214 178.799 176.600 -0.026 0.000 0.979 83 E CA 0.579 56.942 56.400 -0.062 0.000 0.807 83 E CB -0.209 29.450 29.700 -0.070 0.000 0.761 83 E HN 0.376 nan 8.360 nan 0.000 0.454 84 R N -0.064 120.424 120.500 -0.021 0.000 2.189 84 R HA -0.121 4.220 4.340 0.001 0.000 0.223 84 R C 1.056 177.296 176.300 -0.100 0.000 1.092 84 R CA 1.023 57.092 56.100 -0.052 0.000 0.989 84 R CB 0.076 30.345 30.300 -0.052 0.000 0.876 84 R HN 0.264 nan 8.270 nan 0.000 0.457 85 Y N -0.630 119.647 120.300 -0.038 0.000 2.462 85 Y HA 0.118 4.668 4.550 0.001 0.000 0.261 85 Y C 1.827 177.709 175.900 -0.030 0.000 1.146 85 Y CA 0.246 58.331 58.100 -0.026 0.000 1.283 85 Y CB 0.727 39.179 38.460 -0.014 0.000 1.090 85 Y HN 0.069 nan 8.280 nan 0.000 0.526 86 Q N -1.053 118.799 119.800 0.086 0.000 2.376 86 Q HA 0.070 4.410 4.340 0.001 0.000 0.206 86 Q C 2.225 178.235 176.000 0.018 0.000 0.921 86 Q CA 0.616 56.445 55.803 0.043 0.000 0.911 86 Q CB 0.260 29.008 28.738 0.017 0.000 1.032 86 Q HN 0.433 nan 8.270 nan 0.000 0.510 87 A N 1.058 123.876 122.820 -0.002 0.000 2.066 87 A HA -0.135 4.186 4.320 0.001 0.000 0.218 87 A C 1.749 179.321 177.584 -0.021 0.000 1.157 87 A CA 1.026 53.056 52.037 -0.012 0.000 0.670 87 A CB -0.002 18.982 19.000 -0.027 0.000 0.804 87 A HN 0.109 nan 8.150 nan 0.000 0.453 88 K N -0.119 120.261 120.400 -0.034 0.000 2.007 88 K HA 0.102 4.423 4.320 0.001 0.000 0.206 88 K C 2.131 178.724 176.600 -0.011 0.000 1.047 88 K CA 1.098 57.364 56.287 -0.035 0.000 0.937 88 K CB -0.286 32.173 32.500 -0.068 0.000 0.718 88 K HN 0.341 nan 8.250 nan 0.000 0.438 89 A N 1.269 124.093 122.820 0.007 0.000 2.172 89 A HA -0.122 4.199 4.320 0.001 0.000 0.216 89 A C 1.574 179.102 177.584 -0.093 0.000 1.154 89 A CA 1.332 53.352 52.037 -0.027 0.000 0.701 89 A CB -0.470 18.524 19.000 -0.009 0.000 0.789 89 A HN 0.198 nan 8.150 nan 0.000 0.465 90 N N 0.602 119.266 118.700 -0.060 0.000 2.092 90 N HA -0.010 4.731 4.740 0.001 0.000 0.189 90 N C 1.785 177.267 175.510 -0.046 0.000 1.040 90 N CA 1.712 54.725 53.050 -0.062 0.000 0.845 90 N CB -0.438 38.080 38.487 0.051 0.000 1.017 90 N HN 0.360 nan 8.380 nan 0.000 0.426 91 A N 0.064 122.882 122.820 -0.004 0.000 2.168 91 A HA -0.046 4.274 4.320 0.001 0.000 0.215 91 A C 1.997 179.575 177.584 -0.010 0.000 1.152 91 A CA 1.093 53.137 52.037 0.013 0.000 0.716 91 A CB -0.384 18.625 19.000 0.014 0.000 0.794 91 A HN 0.316 nan 8.150 nan 0.000 0.465 92 E N 0.432 120.608 120.200 -0.040 0.000 2.047 92 E HA -0.117 4.233 4.350 0.001 0.000 0.191 92 E C 1.767 178.329 176.600 -0.064 0.000 0.987 92 E CA 1.295 57.669 56.400 -0.044 0.000 0.799 92 E CB -0.344 29.329 29.700 -0.045 0.000 0.752 92 E HN 0.612 nan 8.360 nan 0.000 0.449 93 L N 0.607 121.744 121.223 -0.144 0.000 2.056 93 L HA -0.138 4.203 4.340 0.001 0.000 0.207 93 L C 1.892 178.748 176.870 -0.023 0.000 1.078 93 L CA 1.200 55.931 54.840 -0.182 0.000 0.749 93 L CB -0.528 41.189 42.059 -0.570 0.000 0.901 93 L HN 0.109 nan 8.230 nan 0.000 0.433 94 D N 0.313 120.736 120.400 0.037 0.000 2.228 94 D HA -0.164 4.476 4.640 0.001 0.000 0.203 94 D C 2.302 178.653 176.300 0.085 0.000 0.988 94 D CA 1.020 55.101 54.000 0.135 0.000 0.864 94 D CB -0.142 40.740 40.800 0.138 0.000 0.928 94 D HN 0.339 nan 8.370 nan 0.000 0.469 95 R N 0.255 120.781 120.500 0.042 0.000 2.090 95 R HA 0.080 4.420 4.340 0.001 0.000 0.228 95 R C 2.038 178.358 176.300 0.033 0.000 1.110 95 R CA 1.241 57.359 56.100 0.030 0.000 0.973 95 R CB -0.026 30.282 30.300 0.014 0.000 0.869 95 R HN 0.141 nan 8.270 nan 0.000 0.440 96 A N 1.171 124.011 122.820 0.033 0.000 1.944 96 A HA 0.109 4.429 4.320 0.001 0.000 0.207 96 A C 1.621 179.244 177.584 0.065 0.000 1.265 96 A CA 0.295 52.354 52.037 0.036 0.000 0.712 96 A CB 0.268 19.279 19.000 0.019 0.000 0.915 96 A HN 0.319 nan 8.150 nan 0.000 0.470 97 I N -2.637 117.990 120.570 0.095 0.000 3.491 97 I HA 0.513 4.683 4.170 0.001 0.000 0.332 97 I C 0.662 176.926 176.117 0.246 0.000 1.565 97 I CA -0.564 60.830 61.300 0.157 0.000 1.050 97 I CB 0.280 38.376 38.000 0.160 0.000 1.348 97 I HN 0.060 nan 8.210 nan 0.000 0.506 98 G N 0.375 109.303 108.800 0.214 0.000 2.614 98 G HA2 -0.064 3.896 3.960 0.001 0.000 0.239 98 G HA3 -0.064 3.896 3.960 0.001 0.000 0.239 98 G C 0.410 175.476 174.900 0.276 0.000 1.240 98 G CA -0.355 44.895 45.100 0.251 0.000 0.842 98 G HN 0.646 nan 8.290 nan 0.000 0.584 99 W N 1.450 122.782 121.300 0.054 0.000 2.332 99 W HA -0.231 4.429 4.660 0.000 0.000 0.321 99 W C 2.127 178.666 176.519 0.034 0.000 1.219 99 W CA 1.506 58.869 57.345 0.029 0.000 1.277 99 W CB 0.057 29.518 29.460 0.002 0.000 1.161 99 W HN 0.705 nan 8.180 nan 0.000 0.476 100 D N 0.581 120.914 120.400 -0.113 0.000 2.362 100 D HA -0.251 4.389 4.640 0.001 0.000 0.215 100 D C 1.420 177.632 176.300 -0.146 0.000 0.978 100 D CA 1.471 55.330 54.000 -0.234 0.000 0.921 100 D CB -0.747 39.998 40.800 -0.090 0.000 0.895 100 D HN 0.220 nan 8.370 nan 0.000 0.494 101 K N -0.504 119.870 120.400 -0.044 0.000 2.352 101 K HA 0.235 4.555 4.320 0.001 0.000 0.194 101 K C 2.056 178.655 176.600 -0.002 0.000 1.038 101 K CA 0.063 56.346 56.287 -0.007 0.000 1.023 101 K CB 0.783 33.310 32.500 0.045 0.000 0.840 101 K HN 0.334 nan 8.250 nan 0.000 0.519 102 I N 0.362 120.934 120.570 0.003 0.000 2.899 102 I HA -0.057 4.113 4.170 0.001 0.000 0.257 102 I C 2.345 178.404 176.117 -0.096 0.000 1.115 102 I CA 0.241 61.561 61.300 0.033 0.000 1.451 102 I CB -0.216 37.897 38.000 0.189 0.000 1.251 102 I HN -0.084 nan 8.210 nan 0.000 0.456 103 K N 2.238 122.392 120.400 -0.409 0.000 2.066 103 K HA -0.231 4.090 4.320 0.001 0.000 0.221 103 K C -0.688 175.738 176.600 -0.291 0.000 1.056 103 K CA 2.667 58.554 56.287 -0.667 0.000 0.950 103 K CB -1.290 30.378 32.500 -1.388 0.000 0.726 103 K HN 0.165 nan 8.250 nan 0.000 0.456 104 P HA -0.236 nan 4.420 nan 0.000 0.211 104 P C 0.766 178.033 177.300 -0.056 0.000 1.181 104 P CA 1.765 64.791 63.100 -0.124 0.000 0.929 104 P CB -0.201 31.436 31.700 -0.105 0.000 0.789 105 E N -1.405 118.772 120.200 -0.037 0.000 2.510 105 E HA -0.138 4.213 4.350 0.001 0.000 0.202 105 E C 1.717 178.337 176.600 0.033 0.000 1.072 105 E CA 0.076 56.476 56.400 0.000 0.000 0.883 105 E CB -0.282 29.422 29.700 0.007 0.000 0.818 105 E HN 0.045 nan 8.360 nan 0.000 0.548 106 L N -0.457 120.795 121.223 0.049 0.000 2.347 106 L HA 0.128 4.468 4.340 0.001 0.000 0.196 106 L C 1.808 178.810 176.870 0.220 0.000 1.072 106 L CA 0.799 55.725 54.840 0.144 0.000 0.817 106 L CB -0.190 41.980 42.059 0.184 0.000 1.029 106 L HN 0.098 nan 8.230 nan 0.000 0.478 107 I N 0.044 120.708 120.570 0.157 0.000 2.236 107 I HA -0.368 3.803 4.170 0.001 0.000 0.249 107 I C 2.505 178.708 176.117 0.143 0.000 1.102 107 I CA 1.314 62.711 61.300 0.161 0.000 1.365 107 I CB -0.314 37.724 38.000 0.063 0.000 1.051 107 I HN 0.263 nan 8.210 nan 0.000 0.420 108 K N 0.331 120.780 120.400 0.083 0.000 2.032 108 K HA -0.220 4.101 4.320 0.001 0.000 0.209 108 K C 2.154 178.788 176.600 0.056 0.000 1.048 108 K CA 1.657 57.977 56.287 0.054 0.000 0.927 108 K CB -0.519 31.996 32.500 0.025 0.000 0.712 108 K HN 0.181 nan 8.250 nan 0.000 0.441 109 L N 0.297 121.546 121.223 0.043 0.000 2.083 109 L HA -0.174 4.167 4.340 0.001 0.000 0.209 109 L C 2.048 178.874 176.870 -0.074 0.000 1.083 109 L CA 1.607 56.418 54.840 -0.048 0.000 0.752 109 L CB -0.460 41.528 42.059 -0.118 0.000 0.899 109 L HN 0.167 nan 8.230 nan 0.000 0.433 110 Y N -0.716 119.639 120.300 0.091 0.000 2.286 110 Y HA -0.172 4.378 4.550 0.001 0.000 0.293 110 Y C 2.744 178.730 175.900 0.142 0.000 1.124 110 Y CA 1.743 59.909 58.100 0.109 0.000 1.178 110 Y CB -0.848 37.588 38.460 -0.039 0.000 1.010 110 Y HN 0.361 nan 8.280 nan 0.000 0.536 111 T N -4.156 110.524 114.554 0.211 0.000 2.904 111 T HA -0.137 4.213 4.350 0.001 0.000 0.267 111 T C 1.854 176.610 174.700 0.093 0.000 1.059 111 T CA 1.645 63.828 62.100 0.139 0.000 1.137 111 T CB -0.832 68.090 68.868 0.090 0.000 0.879 111 T HN 0.189 nan 8.240 nan 0.000 0.467 112 T N 2.373 116.963 114.554 0.060 0.000 2.720 112 T HA -0.055 4.296 4.350 0.001 0.000 0.268 112 T C 1.803 176.489 174.700 -0.023 0.000 1.037 112 T CA 1.370 63.474 62.100 0.008 0.000 1.144 112 T CB -0.310 68.547 68.868 -0.017 0.000 0.864 112 T HN 0.545 nan 8.240 nan 0.000 0.444 113 N N -0.590 118.101 118.700 -0.015 0.000 2.220 113 N HA 0.185 4.926 4.740 0.001 0.000 0.195 113 N C -0.764 174.491 175.510 -0.426 0.000 1.123 113 N CA 0.191 53.123 53.050 -0.195 0.000 0.874 113 N CB 0.676 39.028 38.487 -0.226 0.000 0.995 113 N HN 0.286 nan 8.380 nan 0.000 0.498 114 F N 0.452 120.382 119.950 -0.035 0.000 2.576 114 F HA 0.227 4.754 4.527 0.001 0.000 0.313 114 F C 0.768 176.557 175.800 -0.019 0.000 1.078 114 F CA -1.045 56.938 58.000 -0.029 0.000 0.921 114 F CB 1.332 40.307 39.000 -0.041 0.000 1.232 114 F HN -0.238 nan 8.300 nan 0.000 0.459 115 T N -2.368 112.272 114.554 0.144 0.000 2.788 115 T HA 0.172 4.522 4.350 0.001 0.000 0.287 115 T C 1.068 175.828 174.700 0.099 0.000 1.007 115 T CA -0.429 61.725 62.100 0.090 0.000 1.005 115 T CB 1.218 70.119 68.868 0.056 0.000 1.012 115 T HN 0.833 nan 8.240 nan 0.000 0.530 116 E N 0.179 120.418 120.200 0.065 0.000 2.097 116 E HA -0.226 4.125 4.350 0.001 0.000 0.196 116 E C 2.165 178.797 176.600 0.052 0.000 1.000 116 E CA 1.577 58.009 56.400 0.053 0.000 0.804 116 E CB -0.339 29.384 29.700 0.039 0.000 0.740 116 E HN 0.718 nan 8.360 nan 0.000 0.454 117 S N -0.192 115.540 115.700 0.053 0.000 2.382 117 S HA -0.184 4.286 4.470 0.001 0.000 0.228 117 S C 1.713 176.349 174.600 0.061 0.000 1.027 117 S CA 1.511 59.740 58.200 0.049 0.000 0.991 117 S CB -0.180 63.045 63.200 0.042 0.000 0.823 117 S HN 0.320 nan 8.310 nan 0.000 0.469 118 E N 0.659 120.912 120.200 0.089 0.000 2.047 118 E HA -0.080 4.270 4.350 0.001 0.000 0.191 118 E C 2.127 178.756 176.600 0.048 0.000 0.987 118 E CA 1.453 57.926 56.400 0.121 0.000 0.799 118 E CB -0.293 29.564 29.700 0.261 0.000 0.752 118 E HN 0.496 nan 8.360 nan 0.000 0.449 119 L N 1.088 122.311 121.223 -0.001 0.000 2.042 119 L HA -0.231 4.110 4.340 0.001 0.000 0.210 119 L C 2.496 179.375 176.870 0.015 0.000 1.076 119 L CA 1.233 56.022 54.840 -0.086 0.000 0.749 119 L CB -0.480 41.532 42.059 -0.080 0.000 0.893 119 L HN 0.045 nan 8.230 nan 0.000 0.432 120 K N 0.053 120.476 120.400 0.037 0.000 2.089 120 K HA -0.232 4.088 4.320 0.001 0.000 0.210 120 K C 1.683 178.326 176.600 0.071 0.000 1.048 120 K CA 2.012 58.330 56.287 0.052 0.000 0.926 120 K CB -0.167 32.360 32.500 0.045 0.000 0.714 120 K HN 0.384 nan 8.250 nan 0.000 0.448 121 D N 0.331 120.773 120.400 0.070 0.000 2.213 121 D HA -0.064 4.576 4.640 0.001 0.000 0.205 121 D C 1.995 178.378 176.300 0.139 0.000 0.961 121 D CA 0.645 54.698 54.000 0.089 0.000 0.853 121 D CB -0.120 40.721 40.800 0.068 0.000 0.967 121 D HN 0.154 nan 8.370 nan 0.000 0.496 122 L N 0.913 122.222 121.223 0.142 0.000 1.994 122 L HA -0.183 4.158 4.340 0.001 0.000 0.208 122 L C 2.077 179.203 176.870 0.427 0.000 1.071 122 L CA 0.984 56.012 54.840 0.313 0.000 0.745 122 L CB -0.532 41.680 42.059 0.255 0.000 0.892 122 L HN -0.059 nan 8.230 nan 0.000 0.431 123 N N 0.365 119.241 118.700 0.292 0.000 2.104 123 N HA -0.189 4.552 4.740 0.001 0.000 0.190 123 N C 1.833 177.440 175.510 0.163 0.000 1.024 123 N CA 1.626 54.810 53.050 0.223 0.000 0.853 123 N CB -0.440 38.130 38.487 0.139 0.000 1.008 123 N HN 0.356 nan 8.380 nan 0.000 0.424 124 A N -0.021 122.882 122.820 0.137 0.000 1.933 124 A HA -0.106 4.214 4.320 0.001 0.000 0.218 124 A C 2.138 179.772 177.584 0.083 0.000 1.175 124 A CA 0.900 52.991 52.037 0.091 0.000 0.628 124 A CB -0.850 18.198 19.000 0.081 0.000 0.814 124 A HN 0.319 nan 8.150 nan 0.000 0.444 125 F N -0.807 119.119 119.950 -0.041 0.000 2.039 125 F HA -0.149 4.378 4.527 0.001 0.000 0.294 125 F C 2.053 177.714 175.800 -0.231 0.000 1.130 125 F CA 1.779 59.670 58.000 -0.182 0.000 1.189 125 F CB -0.305 38.497 39.000 -0.329 0.000 0.983 125 F HN 0.269 nan 8.300 nan 0.000 0.471 126 Y N 0.424 120.767 120.300 0.071 0.000 2.639 126 Y HA -0.137 4.414 4.550 0.001 0.000 0.297 126 Y C 2.329 178.146 175.900 -0.137 0.000 1.151 126 Y CA 0.987 59.037 58.100 -0.083 0.000 1.335 126 Y CB -0.832 37.614 38.460 -0.023 0.000 0.994 126 Y HN 0.283 nan 8.280 nan 0.000 0.548 127 Q N -0.106 119.692 119.800 -0.004 0.000 2.245 127 Q HA -0.051 4.289 4.340 0.001 0.000 0.201 127 Q C 1.272 177.213 176.000 -0.098 0.000 0.955 127 Q CA 0.537 56.317 55.803 -0.039 0.000 0.870 127 Q CB 0.112 28.842 28.738 -0.013 0.000 0.945 127 Q HN 0.380 nan 8.270 nan 0.000 0.461 128 S N 0.285 115.873 115.700 -0.186 0.000 2.593 128 S HA 0.089 4.560 4.470 0.001 0.000 0.269 128 S C -1.936 172.539 174.600 -0.208 0.000 1.334 128 S CA -1.283 56.794 58.200 -0.206 0.000 1.015 128 S CB 0.759 63.780 63.200 -0.297 0.000 0.912 128 S HN -0.102 nan 8.310 nan 0.000 0.541 129 P HA -0.025 nan 4.420 nan 0.000 0.220 129 P C 1.472 178.672 177.300 -0.167 0.000 1.148 129 P CA 0.382 63.406 63.100 -0.127 0.000 0.803 129 P CB -0.057 31.591 31.700 -0.086 0.000 0.782 130 L N -0.396 120.682 121.223 -0.241 0.000 2.201 130 L HA 0.087 4.428 4.340 0.001 0.000 0.212 130 L C 2.109 178.724 176.870 -0.424 0.000 1.105 130 L CA 1.904 56.579 54.840 -0.275 0.000 0.775 130 L CB -1.470 40.430 42.059 -0.264 0.000 0.913 130 L HN -0.072 nan 8.230 nan 0.000 0.440 131 G N -0.802 107.627 108.800 -0.617 0.000 2.403 131 G HA2 -0.220 3.740 3.960 0.001 0.000 0.216 131 G HA3 -0.220 3.740 3.960 0.001 0.000 0.216 131 G C 1.692 176.501 174.900 -0.151 0.000 1.154 131 G CA 0.638 45.320 45.100 -0.696 0.000 0.784 131 G HN 0.378 nan 8.290 nan 0.000 0.538 132 K N 0.010 120.343 120.400 -0.113 0.000 2.116 132 K HA 0.119 4.440 4.320 0.001 0.000 0.203 132 K C 2.341 178.942 176.600 0.002 0.000 1.052 132 K CA 0.757 57.036 56.287 -0.013 0.000 0.952 132 K CB -0.017 32.467 32.500 -0.026 0.000 0.729 132 K HN 0.208 nan 8.250 nan 0.000 0.446 133 K N 0.815 121.196 120.400 -0.033 0.000 1.985 133 K HA -0.137 4.183 4.320 0.001 0.000 0.210 133 K C 1.905 178.518 176.600 0.021 0.000 1.047 133 K CA 1.411 57.691 56.287 -0.013 0.000 0.932 133 K CB -0.088 32.393 32.500 -0.032 0.000 0.716 133 K HN -0.101 nan 8.250 nan 0.000 0.439 134 V N 1.656 121.589 119.914 0.032 0.000 2.231 134 V HA -0.263 3.857 4.120 0.001 0.000 0.248 134 V C 2.215 178.389 176.094 0.133 0.000 1.054 134 V CA 1.691 64.050 62.300 0.099 0.000 1.015 134 V CB -0.483 31.441 31.823 0.169 0.000 0.638 134 V HN 0.400 nan 8.190 nan 0.000 0.444 135 L N -0.108 121.219 121.223 0.173 0.000 2.740 135 L HA -0.132 4.209 4.340 0.001 0.000 0.242 135 L C 1.845 178.765 176.870 0.083 0.000 1.175 135 L CA 1.982 56.917 54.840 0.157 0.000 0.859 135 L CB -0.590 41.570 42.059 0.168 0.000 0.992 135 L HN 0.522 nan 8.230 nan 0.000 0.454 136 E N -1.971 118.266 120.200 0.061 0.000 2.500 136 E HA 0.076 4.426 4.350 0.001 0.000 0.217 136 E C 0.439 177.055 176.600 0.028 0.000 0.848 136 E CA -0.133 56.287 56.400 0.032 0.000 1.217 136 E CB 0.462 30.172 29.700 0.018 0.000 1.217 136 E HN 0.351 nan 8.360 nan 0.000 0.573 140 R N 0.170 120.681 120.500 0.018 0.000 2.119 140 R HA -0.154 4.187 4.340 0.001 0.000 0.246 140 R C 1.833 178.145 176.300 0.019 0.000 1.146 140 R CA 1.630 57.739 56.100 0.015 0.000 0.962 140 R CB -0.496 29.811 30.300 0.012 0.000 0.863 140 R HN 0.089 nan 8.270 nan 0.000 0.442 141 L N 0.070 121.308 121.223 0.024 0.000 2.072 141 L HA -0.108 4.232 4.340 0.001 0.000 0.205 141 L C 2.525 179.411 176.870 0.026 0.000 1.079 141 L CA 2.182 57.038 54.840 0.026 0.000 0.752 141 L CB -0.617 41.461 42.059 0.031 0.000 0.906 141 L HN 0.376 nan 8.230 nan 0.000 0.436 142 T N -3.544 111.028 114.554 0.030 0.000 2.867 142 T HA -0.103 4.247 4.350 0.001 0.000 0.268 142 T C 1.853 176.567 174.700 0.024 0.000 1.057 142 T CA 0.893 63.011 62.100 0.029 0.000 1.136 142 T CB -0.591 68.298 68.868 0.034 0.000 0.874 142 T HN 0.255 nan 8.240 nan 0.000 0.466 143 A N 1.568 124.401 122.820 0.021 0.000 2.014 143 A HA 0.019 4.339 4.320 0.001 0.000 0.218 143 A C 2.340 179.933 177.584 0.015 0.000 1.163 143 A CA 1.069 53.116 52.037 0.017 0.000 0.652 143 A CB -0.464 18.546 19.000 0.015 0.000 0.808 143 A HN 0.584 nan 8.150 nan 0.000 0.449 144 E N 0.202 120.411 120.200 0.015 0.000 2.072 144 E HA -0.102 4.249 4.350 0.001 0.000 0.190 144 E C 2.258 178.866 176.600 0.014 0.000 0.982 144 E CA 1.311 57.719 56.400 0.013 0.000 0.803 144 E CB -0.079 29.629 29.700 0.013 0.000 0.755 144 E HN 0.679 nan 8.360 nan 0.000 0.453 145 S N 1.306 117.015 115.700 0.016 0.000 2.383 145 S HA -0.112 4.359 4.470 0.001 0.000 0.227 145 S C 2.175 176.783 174.600 0.014 0.000 1.026 145 S CA 0.851 59.060 58.200 0.015 0.000 0.981 145 S CB -0.169 63.041 63.200 0.018 0.000 0.818 145 S HN 0.313 nan 8.310 nan 0.000 0.472 146 A N 1.957 124.786 122.820 0.015 0.000 1.845 146 A HA -0.215 4.106 4.320 0.001 0.000 0.215 146 A C 2.207 179.798 177.584 0.012 0.000 1.195 146 A CA 1.820 53.866 52.037 0.014 0.000 0.616 146 A CB -1.061 17.948 19.000 0.015 0.000 0.832 146 A HN 0.510 nan 8.150 nan 0.000 0.443 147 Q N -0.845 118.962 119.800 0.012 0.000 2.217 147 Q HA -0.213 4.128 4.340 0.001 0.000 0.209 147 Q C 1.879 177.885 176.000 0.009 0.000 0.988 147 Q CA 1.886 57.695 55.803 0.010 0.000 0.878 147 Q CB -0.299 28.444 28.738 0.009 0.000 0.909 147 Q HN 0.682 nan 8.270 nan 0.000 0.424 148 L N -0.841 120.388 121.223 0.010 0.000 2.127 148 L HA -0.041 4.300 4.340 0.001 0.000 0.203 148 L C 2.062 178.937 176.870 0.009 0.000 1.080 148 L CA 1.675 56.521 54.840 0.009 0.000 0.768 148 L CB -0.454 41.610 42.059 0.010 0.000 0.924 148 L HN 0.077 nan 8.230 nan 0.000 0.444 149 T N -0.543 114.017 114.554 0.010 0.000 2.668 149 T HA -0.244 4.106 4.350 0.001 0.000 0.262 149 T C 1.741 176.446 174.700 0.008 0.000 1.045 149 T CA 1.705 63.810 62.100 0.009 0.000 1.152 149 T CB -0.309 68.565 68.868 0.010 0.000 0.864 149 T HN 0.457 nan 8.240 nan 0.000 0.419 150 Q N 0.802 120.608 119.800 0.009 0.000 2.133 150 Q HA -0.220 4.120 4.340 0.001 0.000 0.208 150 Q C 2.432 178.436 176.000 0.007 0.000 0.991 150 Q CA 1.834 57.642 55.803 0.008 0.000 0.867 150 Q CB -0.353 28.390 28.738 0.009 0.000 0.911 150 Q HN 0.532 nan 8.270 nan 0.000 0.417 151 A N 1.306 124.131 122.820 0.007 0.000 1.859 151 A HA -0.238 4.083 4.320 0.001 0.000 0.217 151 A C 2.029 179.617 177.584 0.006 0.000 1.198 151 A CA 2.001 54.042 52.037 0.006 0.000 0.629 151 A CB -0.559 18.445 19.000 0.006 0.000 0.830 151 A HN 0.404 nan 8.150 nan 0.000 0.446 152 K N -0.997 119.407 120.400 0.006 0.000 2.280 152 K HA -0.088 4.232 4.320 0.001 0.000 0.202 152 K C 1.797 178.401 176.600 0.006 0.000 1.047 152 K CA 0.987 57.278 56.287 0.006 0.000 0.942 152 K CB -0.298 32.206 32.500 0.006 0.000 0.739 152 K HN 0.363 nan 8.250 nan 0.000 0.457 153 L N 1.451 122.678 121.223 0.006 0.000 1.994 153 L HA -0.248 4.092 4.340 0.001 0.000 0.208 153 L C 2.075 178.948 176.870 0.005 0.000 1.071 153 L CA 1.817 56.661 54.840 0.006 0.000 0.745 153 L CB -0.573 41.490 42.059 0.006 0.000 0.892 153 L HN 0.154 nan 8.230 nan 0.000 0.431 154 Q N -0.003 119.800 119.800 0.005 0.000 2.103 154 Q HA -0.223 4.117 4.340 0.001 0.000 0.213 154 Q C 1.985 177.987 176.000 0.004 0.000 1.008 154 Q CA 1.785 57.591 55.803 0.005 0.000 0.879 154 Q CB -1.647 27.094 28.738 0.005 0.000 0.946 154 Q HN 0.642 nan 8.270 nan 0.000 0.413 155 G N -0.315 108.488 108.800 0.004 0.000 2.842 155 G HA2 0.066 4.026 3.960 0.001 0.000 0.203 155 G HA3 0.066 4.026 3.960 0.001 0.000 0.203 155 G C 0.826 175.728 174.900 0.004 0.000 1.172 155 G CA 0.872 45.975 45.100 0.004 0.000 0.843 155 G HN 0.438 nan 8.290 nan 0.000 0.516 156 A N -1.081 121.741 122.820 0.004 0.000 2.701 156 A HA 0.367 4.688 4.320 0.001 0.000 0.241 156 A C 1.938 179.524 177.584 0.004 0.000 1.231 156 A CA 0.788 52.828 52.037 0.004 0.000 1.003 156 A CB -0.082 18.920 19.000 0.004 0.000 1.281 156 A HN 0.677 nan 8.150 nan 0.000 0.600 157 V N -1.464 118.452 119.914 0.004 0.000 2.343 157 V HA -0.205 3.916 4.120 0.001 0.000 0.247 157 V C 1.728 177.824 176.094 0.003 0.000 1.051 157 V CA 2.528 64.830 62.300 0.004 0.000 1.036 157 V CB -0.841 30.984 31.823 0.004 0.000 0.654 157 V HN 0.514 nan 8.190 nan 0.000 0.451 158 E N 0.918 121.120 120.200 0.003 0.000 2.016 158 E HA -0.064 4.286 4.350 0.001 0.000 0.190 158 E C 0.315 176.916 176.600 0.003 0.000 0.985 158 E CA 1.355 57.757 56.400 0.003 0.000 0.802 158 E CB -1.405 28.296 29.700 0.003 0.000 0.762 158 E HN 0.487 nan 8.360 nan 0.000 0.448 159 P HA -0.203 nan 4.420 nan 0.000 0.218 159 P C 1.587 178.889 177.300 0.003 0.000 1.152 159 P CA 1.149 64.251 63.100 0.003 0.000 0.857 159 P CB 0.037 31.738 31.700 0.003 0.000 0.787 160 V N -0.703 119.213 119.914 0.003 0.000 2.379 160 V HA -0.193 3.928 4.120 0.001 0.000 0.245 160 V C 2.188 178.284 176.094 0.003 0.000 1.044 160 V CA 1.675 63.977 62.300 0.003 0.000 1.036 160 V CB -1.051 30.774 31.823 0.003 0.000 0.664 160 V HN 0.108 nan 8.190 nan 0.000 0.453 161 N N 0.514 119.215 118.700 0.003 0.000 2.021 161 N HA -0.267 4.473 4.740 0.001 0.000 0.198 161 N C 1.872 177.383 175.510 0.002 0.000 1.041 161 N CA 1.975 55.027 53.050 0.003 0.000 0.862 161 N CB -0.461 38.028 38.487 0.003 0.000 1.048 161 N HN 0.434 nan 8.380 nan 0.000 0.427 162 K N 0.730 121.131 120.400 0.002 0.000 2.059 162 K HA -0.117 4.204 4.320 0.001 0.000 0.212 162 K C 0.855 177.457 176.600 0.002 0.000 1.050 162 K CA 0.628 56.916 56.287 0.002 0.000 0.927 162 K CB -0.255 32.246 32.500 0.002 0.000 0.714 162 K HN 0.090 nan 8.250 nan 0.000 0.447 169 K N 1.994 122.395 120.400 0.001 0.000 2.985 169 K HA -0.009 4.311 4.320 0.001 0.000 0.245 169 K C 0.247 176.848 176.600 0.001 0.000 0.838 169 K CA 0.863 57.151 56.287 0.001 0.000 1.027 169 K CB -0.344 32.157 32.500 0.001 0.000 0.890 169 K HN 0.462 nan 8.250 nan 0.000 0.455 170 E N 0.000 120.201 120.200 0.001 0.000 2.725 170 E HA 0.000 4.350 4.350 0.001 0.000 0.291 170 E CA 0.000 56.401 56.400 0.001 0.000 0.976 170 E CB 0.000 29.701 29.700 0.001 0.000 0.812 170 E HN 0.000 nan 8.360 nan 0.000 0.440