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 1q5q_1_A DATA FIRST_RESID 9 DATA SEQUENCE AEQIMRDRSE LARKGIARGR SVVVLTFRDG VLFVAENPST ALHKVSELYD DATA SEQUENCE RLGFAAVGKY NEFENLRRAG IVHADMRGYS YDRRDVTGRS LANAYAQTLG DATA SEQUENCE TIFTEQPKPY EVEICVAEVG RVGSPKAPQL YRITYDGSIV DEQHFVVMGG DATA SEQUENCE TTEPIATAMR ESYRADLDLE AAVGIAVNAL RQGGXXXXXX XXVDVASLEV DATA SEQUENCE AVLDQSRPRR AFRRIAGTAL EQLVPAE 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 A HA 0.000 nan 4.320 nan 0.000 0.244 9 A C 0.000 177.593 177.584 0.016 0.000 1.274 9 A CA 0.000 52.042 52.037 0.008 0.000 0.836 9 A CB 0.000 19.006 19.000 0.009 0.000 0.831 10 E N -0.296 119.917 120.200 0.022 0.000 2.358 10 E HA -0.095 4.255 4.350 -0.000 0.000 0.195 10 E C 1.626 178.248 176.600 0.037 0.000 1.010 10 E CA 0.972 57.392 56.400 0.034 0.000 0.856 10 E CB 0.039 29.758 29.700 0.032 0.000 0.795 10 E HN 0.451 nan 8.360 nan 0.000 0.504 11 Q N 0.284 120.099 119.800 0.025 0.000 2.245 11 Q HA -0.050 4.290 4.340 -0.000 0.000 0.201 11 Q C 2.091 178.102 176.000 0.019 0.000 0.955 11 Q CA 0.443 56.261 55.803 0.024 0.000 0.870 11 Q CB 0.156 28.904 28.738 0.016 0.000 0.945 11 Q HN 0.403 nan 8.270 nan 0.000 0.461 12 I N 0.640 121.214 120.570 0.006 0.000 2.099 12 I HA -0.280 3.890 4.170 -0.000 0.000 0.239 12 I C 2.107 178.212 176.117 -0.021 0.000 1.066 12 I CA 1.256 62.546 61.300 -0.017 0.000 1.324 12 I CB -1.187 36.794 38.000 -0.032 0.000 1.037 12 I HN 0.229 nan 8.210 nan 0.000 0.401 13 M N -0.107 119.497 119.600 0.007 0.000 2.279 13 M HA -0.177 4.303 4.480 -0.000 0.000 0.264 13 M C 2.288 178.685 176.300 0.163 0.000 1.062 13 M CA 1.278 56.616 55.300 0.065 0.000 1.099 13 M CB -1.482 31.215 32.600 0.160 0.000 1.394 13 M HN 0.175 nan 8.290 nan 0.000 0.426 14 R N 1.181 121.745 120.500 0.107 0.000 2.070 14 R HA -0.126 4.214 4.340 -0.000 0.000 0.233 14 R C 1.664 178.022 176.300 0.097 0.000 1.137 14 R CA 1.809 57.973 56.100 0.107 0.000 0.945 14 R CB -0.370 29.970 30.300 0.066 0.000 0.845 14 R HN 0.278 nan 8.270 nan 0.000 0.430 15 D N -0.183 120.249 120.400 0.053 0.000 2.097 15 D HA -0.113 4.527 4.640 -0.000 0.000 0.197 15 D C 1.962 178.279 176.300 0.029 0.000 0.984 15 D CA 0.986 55.004 54.000 0.031 0.000 0.826 15 D CB -0.167 40.636 40.800 0.005 0.000 0.973 15 D HN 0.187 nan 8.370 nan 0.000 0.460 16 R N 0.638 121.140 120.500 0.004 0.000 2.091 16 R HA -0.093 4.247 4.340 -0.000 0.000 0.238 16 R C 2.351 178.742 176.300 0.152 0.000 1.136 16 R CA 0.969 57.045 56.100 -0.041 0.000 0.959 16 R CB -0.906 29.191 30.300 -0.339 0.000 0.856 16 R HN 0.113 nan 8.270 nan 0.000 0.437 17 S N 0.663 116.565 115.700 0.336 0.000 2.368 17 S HA -0.128 4.342 4.470 -0.000 0.000 0.225 17 S C 1.806 176.447 174.600 0.069 0.000 1.030 17 S CA 1.061 59.500 58.200 0.399 0.000 0.999 17 S CB 0.038 63.501 63.200 0.439 0.000 0.844 17 S HN 0.221 nan 8.310 nan 0.000 0.459 18 E N 1.073 121.311 120.200 0.064 0.000 2.077 18 E HA -0.102 4.248 4.350 -0.000 0.000 0.193 18 E C 2.126 178.701 176.600 -0.042 0.000 0.989 18 E CA 0.839 57.245 56.400 0.010 0.000 0.800 18 E CB -0.644 29.071 29.700 0.026 0.000 0.746 18 E HN 0.566 nan 8.360 nan 0.000 0.452 19 L N 0.502 121.703 121.223 -0.037 0.000 2.012 19 L HA -0.224 4.116 4.340 -0.000 0.000 0.210 19 L C 2.290 179.097 176.870 -0.103 0.000 1.073 19 L CA 1.911 56.721 54.840 -0.049 0.000 0.748 19 L CB -0.269 41.771 42.059 -0.031 0.000 0.891 19 L HN 0.068 nan 8.230 nan 0.000 0.431 20 A N -0.114 122.581 122.820 -0.208 0.000 1.855 20 A HA -0.254 4.066 4.320 -0.000 0.000 0.215 20 A C 2.441 179.799 177.584 -0.377 0.000 1.191 20 A CA 1.731 53.538 52.037 -0.383 0.000 0.613 20 A CB -0.728 17.748 19.000 -0.874 0.000 0.829 20 A HN 0.527 nan 8.150 nan 0.000 0.442 21 R N 0.036 120.294 120.500 -0.404 0.000 2.094 21 R HA -0.198 4.142 4.340 -0.000 0.000 0.239 21 R C 2.149 178.418 176.300 -0.053 0.000 1.137 21 R CA 2.114 58.128 56.100 -0.142 0.000 0.943 21 R CB -0.297 29.988 30.300 -0.025 0.000 0.850 21 R HN 0.541 nan 8.270 nan 0.000 0.433 22 K N -0.825 119.545 120.400 -0.050 0.000 2.026 22 K HA -0.087 4.233 4.320 -0.000 0.000 0.208 22 K C 2.120 178.712 176.600 -0.013 0.000 1.048 22 K CA 1.371 57.647 56.287 -0.018 0.000 0.929 22 K CB -0.366 32.125 32.500 -0.015 0.000 0.713 22 K HN 0.401 nan 8.250 nan 0.000 0.439 23 G N 1.488 110.272 108.800 -0.027 0.000 2.442 23 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.219 23 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.219 23 G C 1.496 176.406 174.900 0.016 0.000 1.141 23 G CA 0.800 45.896 45.100 -0.007 0.000 0.763 23 G HN 0.158 nan 8.290 nan 0.000 0.554 24 I N 1.043 121.621 120.570 0.014 0.000 2.333 24 I HA -0.032 4.138 4.170 -0.000 0.000 0.246 24 I C 3.171 179.314 176.117 0.043 0.000 1.106 24 I CA 0.805 62.133 61.300 0.046 0.000 1.411 24 I CB -0.143 37.895 38.000 0.063 0.000 1.082 24 I HN 0.216 nan 8.210 nan 0.000 0.420 25 A N 0.541 123.379 122.820 0.032 0.000 2.067 25 A HA -0.181 4.139 4.320 -0.000 0.000 0.219 25 A C 2.382 179.983 177.584 0.028 0.000 1.158 25 A CA 1.168 53.223 52.037 0.031 0.000 0.661 25 A CB -0.595 18.420 19.000 0.026 0.000 0.801 25 A HN 0.339 nan 8.150 nan 0.000 0.452 26 R N -0.486 120.030 120.500 0.026 0.000 2.240 26 R HA 0.050 4.390 4.340 -0.000 0.000 0.203 26 R C 1.223 177.543 176.300 0.033 0.000 1.011 26 R CA 0.648 56.763 56.100 0.025 0.000 1.007 26 R CB -0.164 30.147 30.300 0.019 0.000 0.911 26 R HN 0.480 nan 8.270 nan 0.000 0.468 27 G N -0.042 108.784 108.800 0.045 0.000 2.537 27 G HA2 0.276 4.236 3.960 -0.000 0.000 0.297 27 G HA3 0.276 4.236 3.960 -0.000 0.000 0.297 27 G C -0.555 174.375 174.900 0.050 0.000 1.310 27 G CA -0.698 44.436 45.100 0.057 0.000 1.027 27 G HN 0.167 nan 8.290 nan 0.000 0.505 28 R N -1.122 119.412 120.500 0.056 0.000 2.571 28 R HA 0.500 4.840 4.340 -0.000 0.000 0.259 28 R C -0.095 176.229 176.300 0.040 0.000 1.226 28 R CA -0.347 55.780 56.100 0.045 0.000 1.157 28 R CB 0.488 30.816 30.300 0.047 0.000 1.220 28 R HN 0.427 nan 8.270 nan 0.000 0.605 29 S N -0.520 115.200 115.700 0.033 0.000 2.704 29 S HA 0.613 5.083 4.470 -0.000 0.000 0.305 29 S C -0.877 173.740 174.600 0.028 0.000 1.107 29 S CA -0.779 57.438 58.200 0.028 0.000 0.993 29 S CB 2.081 65.296 63.200 0.025 0.000 1.110 29 S HN 0.255 nan 8.310 nan 0.000 0.534 30 V N 1.327 121.256 119.914 0.026 0.000 2.888 30 V HA 0.553 4.673 4.120 -0.000 0.000 0.309 30 V C -1.216 174.903 176.094 0.043 0.000 1.114 30 V CA -0.659 61.663 62.300 0.037 0.000 0.940 30 V CB 2.084 33.920 31.823 0.023 0.000 1.021 30 V HN 0.648 nan 8.190 nan 0.000 0.426 31 V N 4.024 123.969 119.914 0.051 0.000 2.531 31 V HA 0.651 4.771 4.120 -0.000 0.000 0.301 31 V C -0.626 175.492 176.094 0.039 0.000 1.034 31 V CA -0.616 61.710 62.300 0.044 0.000 0.865 31 V CB 1.992 33.821 31.823 0.010 0.000 0.995 31 V HN 0.603 nan 8.190 nan 0.000 0.424 32 V N 6.239 126.171 119.914 0.030 0.000 2.487 32 V HA 0.719 4.839 4.120 -0.000 0.000 0.298 32 V C -0.622 175.461 176.094 -0.017 0.000 1.028 32 V CA -0.525 61.732 62.300 -0.071 0.000 0.860 32 V CB 1.573 33.344 31.823 -0.086 0.000 0.991 32 V HN 0.810 nan 8.190 nan 0.000 0.427 33 L N 1.986 123.185 121.223 -0.039 0.000 2.415 33 L HA 0.851 5.191 4.340 -0.000 0.000 0.256 33 L C -0.299 176.669 176.870 0.164 0.000 1.010 33 L CA -0.526 54.372 54.840 0.097 0.000 0.826 33 L CB 1.854 44.012 42.059 0.166 0.000 1.405 33 L HN 0.353 nan 8.230 nan 0.000 0.410 34 T N 2.417 117.127 114.554 0.261 0.000 2.771 34 T HA 0.739 5.089 4.350 -0.000 0.000 0.291 34 T C -0.597 174.364 174.700 0.436 0.000 0.954 34 T CA 0.109 62.384 62.100 0.291 0.000 1.045 34 T CB 0.270 69.280 68.868 0.236 0.000 0.917 34 T HN 0.600 nan 8.240 nan 0.000 0.484 35 F N 1.030 121.025 119.950 0.075 0.000 2.980 35 F HA 0.617 5.144 4.527 -0.000 0.000 0.335 35 F C 1.355 177.165 175.800 0.016 0.000 1.210 35 F CA -1.639 56.382 58.000 0.036 0.000 0.986 35 F CB 0.668 39.673 39.000 0.008 0.000 1.469 35 F HN 0.381 nan 8.300 nan 0.000 0.519 36 R N 0.166 120.618 120.500 -0.081 0.000 2.103 36 R HA -0.146 4.194 4.340 -0.000 0.000 0.242 36 R C 0.762 176.812 176.300 -0.417 0.000 1.142 36 R CA 2.608 58.600 56.100 -0.180 0.000 0.960 36 R CB -0.616 29.691 30.300 0.013 0.000 0.858 36 R HN 0.757 nan 8.270 nan 0.000 0.439 37 D N -1.682 118.191 120.400 -0.879 0.000 2.333 37 D HA 0.141 4.781 4.640 -0.000 0.000 0.208 37 D C 1.016 176.942 176.300 -0.624 0.000 0.984 37 D CA 1.129 54.755 54.000 -0.623 0.000 0.873 37 D CB 1.181 41.781 40.800 -0.332 0.000 0.935 37 D HN 0.544 nan 8.370 nan 0.000 0.521 38 G N -0.405 107.831 108.800 -0.941 0.000 1.969 38 G HA2 0.016 3.976 3.960 -0.000 0.000 0.055 38 G HA3 0.016 3.976 3.960 -0.000 0.000 0.055 38 G C -1.237 173.502 174.900 -0.270 0.000 0.734 38 G CA -0.145 44.705 45.100 -0.416 0.000 1.109 38 G HN 0.070 nan 8.290 nan 0.000 0.348 39 V N 1.111 121.024 119.914 -0.002 0.000 2.789 39 V HA 0.781 4.901 4.120 -0.000 0.000 0.311 39 V C -0.999 175.233 176.094 0.229 0.000 1.073 39 V CA -0.595 61.772 62.300 0.111 0.000 0.921 39 V CB 1.799 33.582 31.823 -0.067 0.000 1.009 39 V HN 0.923 nan 8.190 nan 0.000 0.426 40 L N 4.151 125.414 121.223 0.067 0.000 2.341 40 L HA 0.745 5.085 4.340 -0.000 0.000 0.278 40 L C -1.407 175.277 176.870 -0.311 0.000 1.005 40 L CA 0.041 54.834 54.840 -0.079 0.000 0.818 40 L CB 1.459 43.365 42.059 -0.256 0.000 1.259 40 L HN 0.473 nan 8.230 nan 0.000 0.418 41 F N 4.743 124.726 119.950 0.055 0.000 2.426 41 F HA 0.644 5.171 4.527 -0.000 0.000 0.348 41 F C -0.273 175.542 175.800 0.024 0.000 1.124 41 F CA -0.753 57.282 58.000 0.058 0.000 1.008 41 F CB 1.950 41.013 39.000 0.104 0.000 1.139 41 F HN 0.095 nan 8.300 nan 0.000 0.452 42 V N 3.385 123.397 119.914 0.163 0.000 2.419 42 V HA 0.775 4.895 4.120 -0.000 0.000 0.287 42 V C -0.463 175.689 176.094 0.097 0.000 1.017 42 V CA -0.720 61.636 62.300 0.094 0.000 0.844 42 V CB 1.255 33.093 31.823 0.025 0.000 1.011 42 V HN 0.869 nan 8.190 nan 0.000 0.429 43 A N 3.633 126.516 122.820 0.104 0.000 2.365 43 A HA 0.779 5.099 4.320 -0.000 0.000 0.318 43 A C -0.289 177.337 177.584 0.069 0.000 1.091 43 A CA -0.698 51.390 52.037 0.086 0.000 0.763 43 A CB 1.053 20.112 19.000 0.099 0.000 1.248 43 A HN 0.760 nan 8.150 nan 0.000 0.442 44 E N 1.522 121.755 120.200 0.055 0.000 2.166 44 E HA 0.251 4.601 4.350 -0.000 0.000 0.279 44 E C -0.890 175.745 176.600 0.059 0.000 1.095 44 E CA -0.034 56.395 56.400 0.048 0.000 0.888 44 E CB 0.471 30.193 29.700 0.038 0.000 1.041 44 E HN 0.474 nan 8.360 nan 0.000 0.414 45 N N 4.105 122.841 118.700 0.059 0.000 2.616 45 N HA 0.117 4.857 4.740 -0.000 0.000 0.281 45 N C -2.302 173.232 175.510 0.041 0.000 1.145 45 N CA -1.572 51.514 53.050 0.061 0.000 0.919 45 N CB 1.387 39.929 38.487 0.092 0.000 1.509 45 N HN 0.081 nan 8.380 nan 0.000 0.537 46 P HA -0.031 nan 4.420 nan 0.000 0.223 46 P C 0.293 177.592 177.300 -0.001 0.000 1.151 46 P CA 0.470 63.577 63.100 0.011 0.000 0.787 46 P CB 0.393 32.095 31.700 0.003 0.000 0.788 47 S N -0.077 115.612 115.700 -0.017 0.000 2.601 47 S HA 0.286 4.756 4.470 -0.000 0.000 0.271 47 S C 1.130 175.706 174.600 -0.040 0.000 1.305 47 S CA 0.019 58.189 58.200 -0.049 0.000 1.022 47 S CB 0.400 63.536 63.200 -0.106 0.000 0.940 47 S HN 0.213 nan 8.310 nan 0.000 0.525 48 T N 0.749 115.274 114.554 -0.049 0.000 3.040 48 T HA 0.449 4.799 4.350 -0.000 0.000 0.266 48 T C 1.124 175.772 174.700 -0.087 0.000 1.005 48 T CA 0.204 62.302 62.100 -0.003 0.000 0.906 48 T CB 0.294 69.188 68.868 0.043 0.000 1.082 48 T HN 0.536 nan 8.240 nan 0.000 0.531 49 A N 1.430 124.135 122.820 -0.193 0.000 1.963 49 A HA 0.598 4.918 4.320 -0.000 0.000 0.207 49 A C 0.774 178.093 177.584 -0.442 0.000 1.243 49 A CA 0.054 51.958 52.037 -0.222 0.000 0.728 49 A CB -0.012 18.914 19.000 -0.123 0.000 0.895 49 A HN 0.483 nan 8.150 nan 0.000 0.467 50 L N 2.516 123.480 121.223 -0.432 0.000 2.265 50 L HA 0.378 4.718 4.340 -0.000 0.000 0.289 50 L C -0.498 176.166 176.870 -0.343 0.000 1.033 50 L CA -0.751 53.843 54.840 -0.409 0.000 0.814 50 L CB 0.793 42.545 42.059 -0.512 0.000 1.203 50 L HN 0.357 nan 8.230 nan 0.000 0.423 51 H N 2.697 121.896 119.070 0.215 0.000 2.544 51 H HA 0.374 4.930 4.556 -0.000 0.000 0.342 51 H C -0.223 175.355 175.328 0.415 0.000 1.185 51 H CA -0.634 55.568 56.048 0.258 0.000 1.264 51 H CB 2.093 31.977 29.762 0.204 0.000 1.607 51 H HN 0.505 nan 8.280 nan 0.000 0.550 52 K N 0.335 120.990 120.400 0.425 0.000 2.481 52 K HA 0.274 4.594 4.320 -0.000 0.000 0.210 52 K C -0.431 176.269 176.600 0.166 0.000 1.161 52 K CA 0.152 56.598 56.287 0.264 0.000 1.023 52 K CB 1.398 33.961 32.500 0.104 0.000 0.971 52 K HN 0.095 nan 8.250 nan 0.000 0.577 53 V N 0.733 120.776 119.914 0.215 0.000 2.735 53 V HA 0.515 4.635 4.120 -0.000 0.000 0.310 53 V C -0.618 175.532 176.094 0.092 0.000 1.061 53 V CA -0.805 61.554 62.300 0.099 0.000 0.913 53 V CB 1.795 33.645 31.823 0.044 0.000 1.005 53 V HN 0.140 nan 8.190 nan 0.000 0.428 54 S N 2.158 117.817 115.700 -0.068 0.000 2.587 54 S HA 0.449 4.919 4.470 -0.000 0.000 0.269 54 S C -1.189 172.847 174.600 -0.940 0.000 1.154 54 S CA -0.663 57.282 58.200 -0.425 0.000 0.824 54 S CB 1.871 64.944 63.200 -0.211 0.000 1.118 54 S HN 0.961 nan 8.310 nan 0.000 0.462 55 E N 1.963 121.302 120.200 -1.434 0.000 2.354 55 E HA 0.368 4.718 4.350 -0.000 0.000 0.269 55 E C 0.011 176.397 176.600 -0.356 0.000 1.036 55 E CA -0.425 55.342 56.400 -1.055 0.000 0.876 55 E CB 0.628 29.844 29.700 -0.807 0.000 1.009 55 E HN 0.660 nan 8.360 nan 0.000 0.416 56 L N 3.051 124.216 121.223 -0.095 0.000 2.453 56 L HA 0.252 4.592 4.340 -0.000 0.000 0.190 56 L C 0.161 177.139 176.870 0.180 0.000 1.093 56 L CA 0.048 54.923 54.840 0.059 0.000 0.834 56 L CB 0.325 42.489 42.059 0.175 0.000 1.090 56 L HN 0.621 nan 8.230 nan 0.000 0.489 57 Y N -0.906 119.407 120.300 0.023 0.000 2.974 57 Y HA 0.148 4.698 4.550 -0.000 0.000 0.310 57 Y C 0.538 176.476 175.900 0.064 0.000 1.551 57 Y CA -1.000 57.122 58.100 0.037 0.000 1.084 57 Y CB 0.416 38.906 38.460 0.050 0.000 1.446 57 Y HN -0.078 nan 8.280 nan 0.000 0.472 58 D N 0.349 120.588 120.400 -0.269 0.000 2.154 58 D HA -0.163 4.477 4.640 -0.000 0.000 0.190 58 D C 0.879 177.224 176.300 0.074 0.000 1.003 58 D CA 1.869 55.792 54.000 -0.127 0.000 0.849 58 D CB 0.111 40.821 40.800 -0.151 0.000 0.942 58 D HN 0.300 nan 8.370 nan 0.000 0.446 59 R N -0.279 120.318 120.500 0.162 0.000 2.613 59 R HA 0.347 4.687 4.340 -0.000 0.000 0.361 59 R C -0.171 176.266 176.300 0.228 0.000 1.072 59 R CA -0.168 56.039 56.100 0.179 0.000 1.089 59 R CB 0.394 30.784 30.300 0.150 0.000 1.343 59 R HN 0.196 nan 8.270 nan 0.000 0.571 60 L N -0.347 121.030 121.223 0.257 0.000 2.362 60 L HA 0.752 5.092 4.340 -0.000 0.000 0.271 60 L C 0.319 177.362 176.870 0.288 0.000 1.002 60 L CA -1.078 53.930 54.840 0.280 0.000 0.818 60 L CB 2.343 44.562 42.059 0.267 0.000 1.298 60 L HN 0.034 nan 8.230 nan 0.000 0.420 61 G N 0.994 110.015 108.800 0.369 0.000 2.533 61 G HA2 0.678 4.638 3.960 -0.000 0.000 0.304 61 G HA3 0.678 4.638 3.960 -0.000 0.000 0.304 61 G C -2.124 172.963 174.900 0.311 0.000 1.263 61 G CA -0.354 44.944 45.100 0.330 0.000 0.964 61 G HN 0.339 nan 8.290 nan 0.000 0.479 62 F N 1.021 120.907 119.950 -0.106 0.000 2.540 62 F HA 0.797 5.324 4.527 -0.000 0.000 0.317 62 F C -0.266 175.440 175.800 -0.157 0.000 1.104 62 F CA -0.819 57.150 58.000 -0.051 0.000 0.913 62 F CB 2.247 41.224 39.000 -0.038 0.000 1.170 62 F HN 0.783 nan 8.300 nan 0.000 0.450 63 A N 3.917 126.365 122.820 -0.620 0.000 2.520 63 A HA 0.968 5.288 4.320 -0.000 0.000 0.298 63 A C -1.790 175.310 177.584 -0.807 0.000 1.051 63 A CA -0.077 51.691 52.037 -0.449 0.000 0.690 63 A CB 1.264 20.271 19.000 0.012 0.000 1.281 63 A HN 1.679 nan 8.150 nan 0.000 0.402 64 A N 0.454 122.858 122.820 -0.693 0.000 2.594 64 A HA 0.928 5.247 4.320 -0.000 0.000 0.291 64 A C -0.686 176.476 177.584 -0.704 0.000 1.105 64 A CA -0.039 51.544 52.037 -0.756 0.000 0.694 64 A CB 1.229 19.679 19.000 -0.916 0.000 1.291 64 A HN 2.348 nan 8.150 nan 0.000 0.410 65 V N -2.155 117.491 119.914 -0.447 0.000 3.078 65 V HA 1.033 5.153 4.120 -0.000 0.000 0.311 65 V C 0.346 176.490 176.094 0.084 0.000 1.138 65 V CA 0.174 62.372 62.300 -0.170 0.000 1.007 65 V CB 0.881 32.676 31.823 -0.047 0.000 1.045 65 V HN 2.893 nan 8.190 nan 0.000 0.432 66 G N 1.336 110.288 108.800 0.253 0.000 2.341 66 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.196 66 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.196 66 G C -0.658 174.448 174.900 0.343 0.000 1.231 66 G CA -0.208 45.059 45.100 0.278 0.000 1.155 66 G HN 1.030 nan 8.290 nan 0.000 0.529 67 K N 0.446 120.962 120.400 0.192 0.000 2.349 67 K HA 0.395 4.715 4.320 -0.000 0.000 0.288 67 K C 1.131 177.573 176.600 -0.264 0.000 1.058 67 K CA -0.260 56.034 56.287 0.013 0.000 0.953 67 K CB 0.434 32.888 32.500 -0.077 0.000 0.997 67 K HN 0.551 nan 8.250 nan 0.000 0.477 68 Y N 5.575 125.573 120.300 -0.504 0.000 2.053 68 Y HA -0.409 4.141 4.550 -0.000 0.000 0.277 68 Y C 1.993 177.343 175.900 -0.916 0.000 1.159 68 Y CA 2.610 60.045 58.100 -1.109 0.000 1.125 68 Y CB -0.184 37.986 38.460 -0.485 0.000 0.969 68 Y HN 0.823 nan 8.280 nan 0.000 0.492 69 N N 0.437 118.825 118.700 -0.520 0.000 2.258 69 N HA -0.234 4.506 4.740 -0.000 0.000 0.187 69 N C 1.314 176.527 175.510 -0.496 0.000 1.012 69 N CA 2.128 54.896 53.050 -0.469 0.000 0.870 69 N CB -0.670 37.701 38.487 -0.193 0.000 0.977 69 N HN 0.670 nan 8.380 nan 0.000 0.434 70 E N -0.039 119.843 120.200 -0.530 0.000 2.086 70 E HA -0.059 4.291 4.350 -0.000 0.000 0.190 70 E C 1.745 178.247 176.600 -0.163 0.000 0.975 70 E CA 1.033 57.121 56.400 -0.520 0.000 0.813 70 E CB -0.325 28.853 29.700 -0.869 0.000 0.768 70 E HN 0.596 nan 8.360 nan 0.000 0.457 71 F N 1.531 121.429 119.950 -0.086 0.000 2.456 71 F HA 0.127 4.654 4.527 -0.000 0.000 0.298 71 F C 2.015 177.808 175.800 -0.012 0.000 1.104 71 F CA 0.730 58.768 58.000 0.062 0.000 1.435 71 F CB -0.445 38.633 39.000 0.129 0.000 1.078 71 F HN -0.127 nan 8.300 nan 0.000 0.546 72 E N 1.402 121.404 120.200 -0.330 0.000 2.150 72 E HA -0.222 4.128 4.350 -0.000 0.000 0.193 72 E C 2.067 178.567 176.600 -0.166 0.000 0.985 72 E CA 1.477 57.678 56.400 -0.331 0.000 0.814 72 E CB -0.692 28.483 29.700 -0.876 0.000 0.752 72 E HN 0.432 nan 8.360 nan 0.000 0.466 73 N N 0.408 119.033 118.700 -0.125 0.000 2.084 73 N HA -0.140 4.600 4.740 -0.000 0.000 0.190 73 N C 1.870 177.429 175.510 0.082 0.000 1.030 73 N CA 1.419 54.465 53.050 -0.006 0.000 0.849 73 N CB -0.216 38.303 38.487 0.054 0.000 1.012 73 N HN 0.309 nan 8.380 nan 0.000 0.423 74 L N 0.645 121.977 121.223 0.182 0.000 2.201 74 L HA -0.039 4.301 4.340 -0.000 0.000 0.212 74 L C 2.811 179.792 176.870 0.185 0.000 1.105 74 L CA 0.558 55.564 54.840 0.277 0.000 0.775 74 L CB -0.342 41.912 42.059 0.325 0.000 0.913 74 L HN 0.218 nan 8.230 nan 0.000 0.440 75 R N 0.574 121.007 120.500 -0.112 0.000 2.066 75 R HA -0.129 4.211 4.340 -0.000 0.000 0.232 75 R C 2.486 178.628 176.300 -0.263 0.000 1.131 75 R CA 1.255 56.984 56.100 -0.619 0.000 0.955 75 R CB -0.010 29.812 30.300 -0.796 0.000 0.851 75 R HN 0.286 nan 8.270 nan 0.000 0.432 76 R N -0.024 120.398 120.500 -0.130 0.000 2.081 76 R HA -0.073 4.267 4.340 -0.000 0.000 0.235 76 R C 2.374 178.663 176.300 -0.019 0.000 1.131 76 R CA 1.331 57.390 56.100 -0.069 0.000 0.960 76 R CB -0.426 29.847 30.300 -0.044 0.000 0.856 76 R HN 0.244 nan 8.270 nan 0.000 0.436 77 A N 1.075 123.909 122.820 0.023 0.000 1.908 77 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 77 A C 2.427 180.020 177.584 0.014 0.000 1.181 77 A CA 1.902 53.959 52.037 0.033 0.000 0.627 77 A CB -1.223 17.814 19.000 0.062 0.000 0.818 77 A HN 0.487 nan 8.150 nan 0.000 0.445 78 G N -0.136 108.685 108.800 0.035 0.000 2.418 78 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.217 78 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.217 78 G C 1.523 176.439 174.900 0.027 0.000 1.158 78 G CA 1.119 46.213 45.100 -0.010 0.000 0.771 78 G HN 0.495 nan 8.290 nan 0.000 0.545 79 I N 0.236 120.808 120.570 0.005 0.000 2.252 79 I HA -0.139 4.031 4.170 -0.000 0.000 0.245 79 I C 2.769 178.901 176.117 0.025 0.000 1.102 79 I CA 0.376 61.686 61.300 0.017 0.000 1.385 79 I CB -0.234 37.754 38.000 -0.019 0.000 1.064 79 I HN 0.022 nan 8.210 nan 0.000 0.414 80 V N 0.561 120.485 119.914 0.017 0.000 2.287 80 V HA -0.361 3.759 4.120 -0.000 0.000 0.248 80 V C 2.525 178.626 176.094 0.012 0.000 1.053 80 V CA 2.488 64.795 62.300 0.013 0.000 1.027 80 V CB -0.878 30.953 31.823 0.015 0.000 0.646 80 V HN 0.496 nan 8.190 nan 0.000 0.447 81 H N 0.465 119.488 119.070 -0.077 0.000 2.319 81 H HA -0.137 4.419 4.556 -0.000 0.000 0.299 81 H C 2.119 177.370 175.328 -0.128 0.000 1.092 81 H CA 2.153 58.139 56.048 -0.103 0.000 1.302 81 H CB -0.261 29.409 29.762 -0.153 0.000 1.373 81 H HN 0.367 nan 8.280 nan 0.000 0.497 82 A N 0.414 123.147 122.820 -0.145 0.000 1.873 82 A HA -0.165 4.155 4.320 -0.000 0.000 0.215 82 A C 2.141 179.472 177.584 -0.422 0.000 1.186 82 A CA 1.750 53.573 52.037 -0.357 0.000 0.616 82 A CB -0.488 18.352 19.000 -0.265 0.000 0.823 82 A HN 0.541 nan 8.150 nan 0.000 0.442 83 D N -0.643 119.689 120.400 -0.113 0.000 2.144 83 D HA -0.169 4.471 4.640 -0.000 0.000 0.199 83 D C 1.906 178.212 176.300 0.010 0.000 0.984 83 D CA 1.498 55.534 54.000 0.060 0.000 0.834 83 D CB -0.352 40.508 40.800 0.101 0.000 0.955 83 D HN 0.515 nan 8.370 nan 0.000 0.465 84 M N 0.473 120.038 119.600 -0.059 0.000 2.099 84 M HA -0.153 4.327 4.480 -0.000 0.000 0.262 84 M C 1.832 178.101 176.300 -0.052 0.000 1.067 84 M CA 1.294 56.571 55.300 -0.038 0.000 1.124 84 M CB 0.079 32.635 32.600 -0.073 0.000 1.353 84 M HN -0.158 nan 8.290 nan 0.000 0.410 85 R N 0.295 120.694 120.500 -0.169 0.000 2.096 85 R HA -0.051 4.289 4.340 -0.000 0.000 0.235 85 R C 2.293 178.612 176.300 0.030 0.000 1.127 85 R CA 1.603 57.654 56.100 -0.081 0.000 0.968 85 R CB -1.582 28.588 30.300 -0.216 0.000 0.861 85 R HN 0.606 nan 8.270 nan 0.000 0.440 86 G N -0.319 108.446 108.800 -0.059 0.000 2.422 86 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.218 86 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.218 86 G C 1.395 176.376 174.900 0.135 0.000 1.146 86 G CA 0.452 45.595 45.100 0.072 0.000 0.769 86 G HN 0.327 nan 8.290 nan 0.000 0.547 87 Y N 1.872 122.173 120.300 0.002 0.000 2.220 87 Y HA -0.014 4.536 4.550 -0.000 0.000 0.291 87 Y C 3.049 178.892 175.900 -0.094 0.000 1.129 87 Y CA 1.530 59.616 58.100 -0.022 0.000 1.161 87 Y CB -0.150 38.291 38.460 -0.032 0.000 0.997 87 Y HN 0.206 nan 8.280 nan 0.000 0.522 88 S N -0.668 114.906 115.700 -0.209 0.000 2.419 88 S HA -0.112 4.358 4.470 -0.000 0.000 0.233 88 S C 0.358 174.541 174.600 -0.695 0.000 1.016 88 S CA 1.530 59.423 58.200 -0.512 0.000 0.974 88 S CB -0.255 62.560 63.200 -0.642 0.000 0.786 88 S HN 0.518 nan 8.310 nan 0.000 0.492 89 Y N -0.037 120.194 120.300 -0.116 0.000 2.420 89 Y HA 0.524 5.074 4.550 -0.000 0.000 0.099 89 Y C -0.055 175.799 175.900 -0.076 0.000 1.023 89 Y CA -1.095 56.950 58.100 -0.092 0.000 1.758 89 Y CB 0.175 38.593 38.460 -0.069 0.000 1.102 89 Y HN -0.040 nan 8.280 nan 0.000 0.246 90 D N -1.252 119.259 120.400 0.184 0.000 2.601 90 D HA 0.364 5.004 4.640 -0.000 0.000 0.230 90 D C 0.280 176.661 176.300 0.135 0.000 1.106 90 D CA -0.506 53.558 54.000 0.106 0.000 0.873 90 D CB 1.614 42.460 40.800 0.076 0.000 1.515 90 D HN 0.207 nan 8.370 nan 0.000 0.468 91 R N 0.998 121.599 120.500 0.168 0.000 2.117 91 R HA -0.124 4.216 4.340 -0.000 0.000 0.243 91 R C 1.550 178.001 176.300 0.252 0.000 1.143 91 R CA 1.163 57.440 56.100 0.294 0.000 0.968 91 R CB -0.091 30.358 30.300 0.249 0.000 0.863 91 R HN 0.343 nan 8.270 nan 0.000 0.444 92 R N 0.436 121.022 120.500 0.143 0.000 2.328 92 R HA -0.047 4.293 4.340 -0.000 0.000 0.207 92 R C 1.005 177.340 176.300 0.058 0.000 1.056 92 R CA 0.791 56.952 56.100 0.101 0.000 1.016 92 R CB 0.095 30.434 30.300 0.065 0.000 0.872 92 R HN 0.254 nan 8.270 nan 0.000 0.471 93 D N -0.242 120.179 120.400 0.036 0.000 2.349 93 D HA -0.005 4.635 4.640 -0.000 0.000 0.215 93 D C -0.233 176.027 176.300 -0.066 0.000 1.016 93 D CA 0.427 54.402 54.000 -0.042 0.000 0.870 93 D CB 0.522 41.262 40.800 -0.100 0.000 0.917 93 D HN -0.043 nan 8.370 nan 0.000 0.524 94 V N 2.499 122.388 119.914 -0.042 0.000 2.405 94 V HA 0.098 4.218 4.120 -0.000 0.000 0.264 94 V C 0.792 176.868 176.094 -0.030 0.000 1.048 94 V CA 0.043 62.269 62.300 -0.124 0.000 0.966 94 V CB 0.739 32.347 31.823 -0.359 0.000 1.015 94 V HN 0.130 nan 8.190 nan 0.000 0.477 95 T N 1.685 116.217 114.554 -0.037 0.000 2.918 95 T HA 0.548 4.898 4.350 -0.000 0.000 0.286 95 T C 1.292 176.002 174.700 0.016 0.000 1.026 95 T CA -0.012 62.094 62.100 0.010 0.000 1.031 95 T CB 1.905 70.770 68.868 -0.004 0.000 1.046 95 T HN 0.560 nan 8.240 nan 0.000 0.479 96 G N 0.742 109.585 108.800 0.071 0.000 2.422 96 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.218 96 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.218 96 G C 1.474 176.294 174.900 -0.133 0.000 1.146 96 G CA 0.700 45.850 45.100 0.083 0.000 0.769 96 G HN 0.845 nan 8.290 nan 0.000 0.547 97 R N 0.395 120.783 120.500 -0.187 0.000 2.081 97 R HA -0.055 4.285 4.340 -0.000 0.000 0.235 97 R C 2.675 178.791 176.300 -0.308 0.000 1.131 97 R CA 1.807 57.623 56.100 -0.475 0.000 0.960 97 R CB -0.501 29.698 30.300 -0.168 0.000 0.856 97 R HN 0.318 nan 8.270 nan 0.000 0.436 98 S N -0.072 115.538 115.700 -0.150 0.000 2.356 98 S HA -0.119 4.351 4.470 -0.000 0.000 0.223 98 S C 1.818 176.356 174.600 -0.103 0.000 1.032 98 S CA 1.267 59.414 58.200 -0.089 0.000 1.005 98 S CB -0.189 62.993 63.200 -0.030 0.000 0.867 98 S HN 0.325 nan 8.310 nan 0.000 0.449 99 L N 1.546 122.711 121.223 -0.097 0.000 2.046 99 L HA 0.057 4.397 4.340 -0.000 0.000 0.208 99 L C 2.808 179.540 176.870 -0.229 0.000 1.077 99 L CA 1.622 56.354 54.840 -0.180 0.000 0.747 99 L CB -0.952 41.069 42.059 -0.063 0.000 0.896 99 L HN 0.399 nan 8.230 nan 0.000 0.432 100 A N -0.463 122.256 122.820 -0.169 0.000 1.883 100 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 100 A C 2.187 179.703 177.584 -0.113 0.000 1.186 100 A CA 2.040 54.008 52.037 -0.116 0.000 0.624 100 A CB -0.694 18.029 19.000 -0.462 0.000 0.822 100 A HN 0.502 nan 8.150 nan 0.000 0.444 101 N N 0.162 118.748 118.700 -0.190 0.000 2.166 101 N HA -0.128 4.612 4.740 -0.000 0.000 0.186 101 N C 1.934 177.364 175.510 -0.135 0.000 1.019 101 N CA 1.453 54.423 53.050 -0.135 0.000 0.856 101 N CB -0.409 38.001 38.487 -0.128 0.000 0.993 101 N HN 0.490 nan 8.380 nan 0.000 0.426 102 A N 0.329 123.010 122.820 -0.232 0.000 1.898 102 A HA -0.126 4.194 4.320 -0.000 0.000 0.216 102 A C 1.979 179.433 177.584 -0.217 0.000 1.181 102 A CA 0.977 52.818 52.037 -0.326 0.000 0.620 102 A CB -0.992 17.593 19.000 -0.692 0.000 0.819 102 A HN 0.368 nan 8.150 nan 0.000 0.442 103 Y N -0.201 120.025 120.300 -0.123 0.000 2.181 103 Y HA -0.185 4.365 4.550 -0.000 0.000 0.288 103 Y C 2.957 178.822 175.900 -0.059 0.000 1.146 103 Y CA 0.678 58.742 58.100 -0.060 0.000 1.164 103 Y CB -0.180 38.277 38.460 -0.005 0.000 0.982 103 Y HN 0.385 nan 8.280 nan 0.000 0.515 104 A N -0.233 122.640 122.820 0.088 0.000 1.877 104 A HA -0.291 4.029 4.320 -0.000 0.000 0.216 104 A C 2.013 179.594 177.584 -0.005 0.000 1.186 104 A CA 1.925 53.974 52.037 0.019 0.000 0.620 104 A CB -0.732 18.260 19.000 -0.014 0.000 0.822 104 A HN 0.369 nan 8.150 nan 0.000 0.443 105 Q N -0.432 119.353 119.800 -0.025 0.000 2.030 105 Q HA -0.117 4.223 4.340 -0.000 0.000 0.204 105 Q C 2.217 178.204 176.000 -0.022 0.000 0.986 105 Q CA 2.543 58.327 55.803 -0.032 0.000 0.843 105 Q CB -1.011 27.694 28.738 -0.055 0.000 0.904 105 Q HN 0.640 nan 8.270 nan 0.000 0.420 106 T N 0.732 115.272 114.554 -0.022 0.000 2.652 106 T HA -0.147 4.203 4.350 -0.000 0.000 0.267 106 T C 1.793 176.475 174.700 -0.030 0.000 1.039 106 T CA 1.482 63.568 62.100 -0.023 0.000 1.153 106 T CB -0.406 68.463 68.868 0.003 0.000 0.863 106 T HN 0.202 nan 8.240 nan 0.000 0.428 107 L N 0.601 121.825 121.223 0.003 0.000 2.131 107 L HA -0.014 4.326 4.340 -0.000 0.000 0.210 107 L C 2.963 179.858 176.870 0.041 0.000 1.092 107 L CA 1.211 56.052 54.840 0.001 0.000 0.759 107 L CB -0.849 41.229 42.059 0.032 0.000 0.903 107 L HN 0.380 nan 8.230 nan 0.000 0.435 108 G N -1.051 107.763 108.800 0.024 0.000 2.418 108 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.217 108 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.217 108 G C 1.583 176.539 174.900 0.095 0.000 1.158 108 G CA 1.235 46.366 45.100 0.052 0.000 0.771 108 G HN 0.269 nan 8.290 nan 0.000 0.545 109 T N 1.187 115.765 114.554 0.040 0.000 2.821 109 T HA 0.017 4.367 4.350 -0.000 0.000 0.267 109 T C 2.384 177.101 174.700 0.028 0.000 1.046 109 T CA 0.696 62.813 62.100 0.028 0.000 1.139 109 T CB -0.105 68.760 68.868 -0.004 0.000 0.871 109 T HN 0.233 nan 8.240 nan 0.000 0.454 110 I N 0.309 120.879 120.570 0.000 0.000 2.226 110 I HA -0.124 4.046 4.170 -0.000 0.000 0.245 110 I C 2.080 178.242 176.117 0.075 0.000 1.100 110 I CA 1.278 62.561 61.300 -0.029 0.000 1.374 110 I CB -0.349 37.524 38.000 -0.211 0.000 1.057 110 I HN 0.164 nan 8.210 nan 0.000 0.413 111 F N 1.238 121.195 119.950 0.010 0.000 2.333 111 F HA -0.204 4.323 4.527 -0.000 0.000 0.300 111 F C 2.287 178.116 175.800 0.049 0.000 1.083 111 F CA 1.581 59.621 58.000 0.066 0.000 1.395 111 F CB -0.187 38.871 39.000 0.096 0.000 1.056 111 F HN -0.075 nan 8.300 nan 0.000 0.529 112 T N -1.129 113.465 114.554 0.066 0.000 3.033 112 T HA 0.026 4.376 4.350 -0.000 0.000 0.248 112 T C 1.551 176.228 174.700 -0.039 0.000 1.040 112 T CA 0.983 63.079 62.100 -0.007 0.000 1.133 112 T CB 0.164 69.075 68.868 0.072 0.000 0.895 112 T HN 0.251 nan 8.240 nan 0.000 0.465 113 E N -0.003 120.187 120.200 -0.018 0.000 2.330 113 E HA 0.156 4.506 4.350 -0.000 0.000 0.200 113 E C 0.563 177.151 176.600 -0.021 0.000 0.922 113 E CA -0.001 56.388 56.400 -0.019 0.000 0.935 113 E CB 0.402 30.098 29.700 -0.007 0.000 0.917 113 E HN 0.193 nan 8.360 nan 0.000 0.491 114 Q N 0.715 120.506 119.800 -0.015 0.000 2.454 114 Q HA 0.040 4.380 4.340 -0.000 0.000 0.247 114 Q C -1.682 174.314 176.000 -0.006 0.000 1.028 114 Q CA -0.987 54.819 55.803 0.004 0.000 0.910 114 Q CB 0.101 28.860 28.738 0.034 0.000 1.276 114 Q HN 0.000 nan 8.270 nan 0.000 0.489 115 P HA -0.084 nan 4.420 nan 0.000 0.218 115 P C -0.207 177.090 177.300 -0.006 0.000 1.148 115 P CA 1.470 64.569 63.100 -0.002 0.000 0.822 115 P CB 0.378 32.083 31.700 0.010 0.000 0.784 116 K N -0.832 119.583 120.400 0.026 0.000 2.501 116 K HA 0.327 4.647 4.320 -0.000 0.000 0.252 116 K C -2.884 173.775 176.600 0.100 0.000 0.934 116 K CA -2.455 53.852 56.287 0.032 0.000 0.797 116 K CB 1.962 34.485 32.500 0.038 0.000 1.270 116 K HN -0.243 nan 8.250 nan 0.000 0.431 117 P HA 0.025 nan 4.420 nan 0.000 0.272 117 P C -0.952 176.563 177.300 0.358 0.000 1.240 117 P CA -0.251 62.989 63.100 0.233 0.000 0.791 117 P CB 0.394 32.258 31.700 0.273 0.000 0.978 118 Y N 0.325 120.733 120.300 0.180 0.000 2.393 118 Y HA 0.101 4.651 4.550 -0.000 0.000 0.338 118 Y C 1.197 177.183 175.900 0.143 0.000 1.029 118 Y CA -0.153 58.031 58.100 0.141 0.000 1.239 118 Y CB 0.110 38.661 38.460 0.152 0.000 1.170 118 Y HN 0.355 nan 8.280 nan 0.000 0.515 119 E N 3.400 123.689 120.200 0.147 0.000 1.972 119 E HA 0.331 4.681 4.350 -0.000 0.000 0.292 119 E C -0.956 175.738 176.600 0.156 0.000 1.193 119 E CA -0.099 56.355 56.400 0.090 0.000 1.228 119 E CB 0.130 29.843 29.700 0.022 0.000 1.167 119 E HN 0.238 nan 8.360 nan 0.000 0.479 120 V N 1.368 121.429 119.914 0.244 0.000 3.114 120 V HA 0.419 4.539 4.120 -0.000 0.000 0.308 120 V C -0.622 175.597 176.094 0.208 0.000 1.168 120 V CA -0.949 61.504 62.300 0.255 0.000 1.015 120 V CB 2.604 34.624 31.823 0.328 0.000 1.050 120 V HN 0.390 nan 8.190 nan 0.000 0.433 121 E N 1.478 121.736 120.200 0.096 0.000 2.290 121 E HA 0.716 5.066 4.350 -0.000 0.000 0.274 121 E C -1.959 174.570 176.600 -0.119 0.000 0.889 121 E CA -0.478 55.933 56.400 0.018 0.000 0.760 121 E CB 2.162 31.880 29.700 0.029 0.000 1.206 121 E HN 0.628 nan 8.360 nan 0.000 0.419 122 I N 2.699 123.169 120.570 -0.167 0.000 2.689 122 I HA 0.454 4.623 4.170 -0.000 0.000 0.299 122 I C -0.869 175.097 176.117 -0.251 0.000 1.059 122 I CA -1.101 59.997 61.300 -0.337 0.000 1.055 122 I CB 2.036 39.766 38.000 -0.451 0.000 1.243 122 I HN 0.555 nan 8.210 nan 0.000 0.425 123 C N 6.198 125.310 119.300 -0.313 0.000 2.396 123 C HA 0.751 5.211 4.460 -0.000 0.000 0.321 123 C C -0.637 174.339 174.990 -0.024 0.000 1.233 123 C CA -0.267 58.688 59.018 -0.104 0.000 1.440 123 C CB 0.861 28.579 27.740 -0.036 0.000 2.110 123 C HN 0.541 nan 8.230 nan 0.000 0.473 124 V N 5.798 125.803 119.914 0.150 0.000 2.384 124 V HA 0.768 4.888 4.120 -0.000 0.000 0.287 124 V C 0.510 176.797 176.094 0.321 0.000 1.020 124 V CA -0.089 62.378 62.300 0.277 0.000 0.850 124 V CB 1.353 33.370 31.823 0.324 0.000 0.987 124 V HN 1.134 nan 8.190 nan 0.000 0.436 125 A N 4.296 127.335 122.820 0.365 0.000 2.342 125 A HA 0.848 5.168 4.320 -0.000 0.000 0.323 125 A C -0.515 177.254 177.584 0.308 0.000 1.125 125 A CA -0.579 51.646 52.037 0.313 0.000 0.785 125 A CB 1.289 20.487 19.000 0.331 0.000 1.221 125 A HN 0.850 nan 8.150 nan 0.000 0.463 126 E N 1.516 121.855 120.200 0.231 0.000 2.272 126 E HA 0.581 4.931 4.350 -0.000 0.000 0.269 126 E C -1.830 174.856 176.600 0.143 0.000 0.877 126 E CA -0.552 55.972 56.400 0.207 0.000 0.755 126 E CB 2.153 31.980 29.700 0.213 0.000 1.192 126 E HN 0.585 nan 8.360 nan 0.000 0.422 127 V N 3.359 123.354 119.914 0.134 0.000 2.815 127 V HA 0.771 4.891 4.120 -0.000 0.000 0.314 127 V C 0.399 176.537 176.094 0.073 0.000 1.064 127 V CA 0.051 62.401 62.300 0.083 0.000 0.952 127 V CB 1.694 33.562 31.823 0.076 0.000 1.020 127 V HN 0.823 nan 8.190 nan 0.000 0.439 128 G N 4.008 112.835 108.800 0.045 0.000 2.683 128 G HA2 0.321 4.281 3.960 -0.000 0.000 0.260 128 G HA3 0.321 4.281 3.960 -0.000 0.000 0.260 128 G C -0.068 174.856 174.900 0.041 0.000 1.238 128 G CA -0.590 44.535 45.100 0.041 0.000 0.934 128 G HN 0.878 nan 8.290 nan 0.000 0.534 129 R N -1.282 119.240 120.500 0.038 0.000 2.707 129 R HA 0.200 4.540 4.340 -0.000 0.000 0.270 129 R C 1.782 178.096 176.300 0.023 0.000 1.083 129 R CA -0.707 55.414 56.100 0.035 0.000 1.182 129 R CB 0.630 30.950 30.300 0.034 0.000 1.084 129 R HN 0.236 nan 8.270 nan 0.000 0.528 130 V N 1.195 121.122 119.914 0.021 0.000 2.236 130 V HA -0.325 3.795 4.120 -0.000 0.000 0.255 130 V C 2.131 178.229 176.094 0.007 0.000 1.068 130 V CA 2.478 64.785 62.300 0.013 0.000 1.044 130 V CB -1.089 30.742 31.823 0.013 0.000 0.653 130 V HN 1.106 nan 8.190 nan 0.000 0.448 131 G N -1.322 107.484 108.800 0.009 0.000 2.404 131 G HA2 -0.151 3.809 3.960 -0.000 0.000 0.213 131 G HA3 -0.151 3.809 3.960 -0.000 0.000 0.213 131 G C 0.971 175.873 174.900 0.005 0.000 1.189 131 G CA 0.753 45.856 45.100 0.006 0.000 0.796 131 G HN 0.541 nan 8.290 nan 0.000 0.532 132 S N 1.705 117.410 115.700 0.009 0.000 2.806 132 S HA 0.009 4.479 4.470 -0.000 0.000 0.334 132 S C -0.766 173.837 174.600 0.004 0.000 1.226 132 S CA 0.197 58.402 58.200 0.009 0.000 1.017 132 S CB 0.893 64.102 63.200 0.015 0.000 0.712 132 S HN 0.261 nan 8.310 nan 0.000 0.491 133 P HA 0.159 nan 4.420 nan 0.000 0.262 133 P C -0.239 177.062 177.300 0.001 0.000 1.304 133 P CA -0.217 62.883 63.100 -0.001 0.000 0.859 133 P CB 0.129 31.829 31.700 0.000 0.000 1.310 134 K N 2.042 122.446 120.400 0.006 0.000 2.484 134 K HA 0.281 4.601 4.320 -0.000 0.000 0.280 134 K C -0.080 176.524 176.600 0.007 0.000 1.013 134 K CA -0.020 56.273 56.287 0.009 0.000 1.029 134 K CB -0.185 32.325 32.500 0.016 0.000 0.902 134 K HN 0.015 nan 8.250 nan 0.000 0.481 135 A N 6.944 129.769 122.820 0.008 0.000 2.401 135 A HA 0.355 4.675 4.320 -0.000 0.000 0.259 135 A C -2.045 175.544 177.584 0.008 0.000 1.103 135 A CA -1.312 50.730 52.037 0.009 0.000 0.789 135 A CB -0.449 18.562 19.000 0.020 0.000 1.035 135 A HN 0.775 nan 8.150 nan 0.000 0.491 136 P HA 0.085 nan 4.420 nan 0.000 0.269 136 P C -0.700 176.596 177.300 -0.006 0.000 1.211 136 P CA 0.217 63.324 63.100 0.012 0.000 0.781 136 P CB 0.516 32.220 31.700 0.006 0.000 0.877 137 Q N 0.745 120.542 119.800 -0.005 0.000 2.372 137 Q HA 0.636 4.976 4.340 -0.000 0.000 0.273 137 Q C -1.506 174.434 176.000 -0.100 0.000 1.078 137 Q CA -0.618 55.131 55.803 -0.091 0.000 0.806 137 Q CB 1.369 30.062 28.738 -0.075 0.000 1.332 137 Q HN 0.353 nan 8.270 nan 0.000 0.435 138 L N 3.216 124.287 121.223 -0.254 0.000 2.381 138 L HA 0.630 4.970 4.340 -0.000 0.000 0.268 138 L C -1.173 175.476 176.870 -0.367 0.000 0.997 138 L CA -0.978 53.756 54.840 -0.176 0.000 0.818 138 L CB 1.639 43.617 42.059 -0.135 0.000 1.310 138 L HN 0.676 nan 8.230 nan 0.000 0.416 139 Y N 0.905 121.205 120.300 0.001 0.000 2.512 139 Y HA 0.606 5.156 4.550 -0.000 0.000 0.348 139 Y C -0.323 175.562 175.900 -0.025 0.000 0.990 139 Y CA -0.744 57.349 58.100 -0.011 0.000 1.033 139 Y CB 2.420 40.894 38.460 0.024 0.000 1.259 139 Y HN 0.419 nan 8.280 nan 0.000 0.461 140 R N 2.687 123.250 120.500 0.105 0.000 2.513 140 R HA 0.718 5.058 4.340 -0.000 0.000 0.301 140 R C -2.099 174.208 176.300 0.011 0.000 0.968 140 R CA -0.724 55.388 56.100 0.019 0.000 0.872 140 R CB 0.988 31.267 30.300 -0.036 0.000 1.177 140 R HN 0.685 nan 8.270 nan 0.000 0.444 141 I N 3.001 123.559 120.570 -0.021 0.000 2.465 141 I HA 0.304 4.474 4.170 -0.000 0.000 0.291 141 I C 0.494 176.567 176.117 -0.075 0.000 1.014 141 I CA -0.382 60.897 61.300 -0.035 0.000 1.093 141 I CB 2.101 40.104 38.000 0.005 0.000 1.267 141 I HN 0.644 nan 8.210 nan 0.000 0.431 142 T N 1.120 115.596 114.554 -0.130 0.000 2.923 142 T HA 0.338 4.688 4.350 -0.000 0.000 0.281 142 T C 1.149 175.726 174.700 -0.206 0.000 0.995 142 T CA -0.400 61.586 62.100 -0.189 0.000 0.985 142 T CB 0.581 69.223 68.868 -0.377 0.000 1.114 142 T HN 0.597 nan 8.240 nan 0.000 0.548 143 Y N 0.361 120.635 120.300 -0.043 0.000 2.365 143 Y HA -0.040 4.510 4.550 -0.000 0.000 0.287 143 Y C 1.531 177.342 175.900 -0.148 0.000 1.162 143 Y CA 1.291 59.388 58.100 -0.005 0.000 1.260 143 Y CB -0.863 37.640 38.460 0.073 0.000 0.976 143 Y HN 0.657 nan 8.280 nan 0.000 0.548 144 D N -0.734 119.210 120.400 -0.760 0.000 2.363 144 D HA 0.193 4.833 4.640 -0.000 0.000 0.214 144 D C 1.628 177.686 176.300 -0.403 0.000 1.093 144 D CA 0.358 53.838 54.000 -0.867 0.000 0.837 144 D CB 0.123 40.118 40.800 -1.341 0.000 0.948 144 D HN 0.510 nan 8.370 nan 0.000 0.507 145 G N -0.040 108.605 108.800 -0.259 0.000 2.141 145 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.231 145 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.231 145 G C 0.179 174.992 174.900 -0.144 0.000 0.984 145 G CA 0.111 45.128 45.100 -0.138 0.000 0.660 145 G HN 0.378 nan 8.290 nan 0.000 0.525 146 S N -0.245 115.327 115.700 -0.214 0.000 2.592 146 S HA 0.719 5.189 4.470 -0.000 0.000 0.271 146 S C 0.133 174.667 174.600 -0.109 0.000 1.326 146 S CA 0.234 58.333 58.200 -0.168 0.000 1.024 146 S CB 1.842 64.909 63.200 -0.221 0.000 0.921 146 S HN 0.922 nan 8.310 nan 0.000 0.527 147 I N 2.417 122.948 120.570 -0.064 0.000 2.692 147 I HA 0.618 4.788 4.170 -0.000 0.000 0.293 147 I C -1.513 174.607 176.117 0.005 0.000 1.200 147 I CA -0.804 60.488 61.300 -0.013 0.000 1.036 147 I CB 1.571 39.579 38.000 0.014 0.000 1.258 147 I HN 0.526 nan 8.210 nan 0.000 0.421 148 V N 3.621 123.547 119.914 0.020 0.000 3.007 148 V HA 0.680 4.800 4.120 -0.000 0.000 0.311 148 V C -1.362 174.722 176.094 -0.016 0.000 1.120 148 V CA -0.554 61.739 62.300 -0.012 0.000 0.980 148 V CB 1.961 33.743 31.823 -0.068 0.000 1.033 148 V HN 0.753 nan 8.190 nan 0.000 0.429 149 D N 1.434 121.777 120.400 -0.095 0.000 2.217 149 D HA 0.604 5.244 4.640 -0.000 0.000 0.243 149 D C -0.711 175.411 176.300 -0.296 0.000 1.054 149 D CA -0.239 53.585 54.000 -0.293 0.000 0.838 149 D CB 2.654 43.245 40.800 -0.347 0.000 1.162 149 D HN 0.652 nan 8.370 nan 0.000 0.472 150 E N 0.659 120.652 120.200 -0.345 0.000 2.222 150 E HA 0.173 4.522 4.350 -0.000 0.000 0.267 150 E C -0.099 176.295 176.600 -0.343 0.000 0.884 150 E CA -0.477 55.717 56.400 -0.344 0.000 0.764 150 E CB 2.234 31.731 29.700 -0.339 0.000 1.169 150 E HN 0.495 nan 8.360 nan 0.000 0.413 151 Q N 1.796 121.368 119.800 -0.380 0.000 2.247 151 Q HA 0.169 4.509 4.340 -0.000 0.000 0.211 151 Q C 0.207 176.106 176.000 -0.168 0.000 0.861 151 Q CA 0.390 56.015 55.803 -0.297 0.000 0.949 151 Q CB 0.411 28.958 28.738 -0.319 0.000 1.115 151 Q HN 0.749 nan 8.270 nan 0.000 0.507 152 H N -1.781 117.113 119.070 -0.293 0.000 2.274 152 H HA 0.221 4.777 4.556 -0.000 0.000 0.271 152 H C -0.416 174.700 175.328 -0.353 0.000 0.945 152 H CA 0.138 55.943 56.048 -0.405 0.000 1.200 152 H CB 0.967 30.346 29.762 -0.638 0.000 1.456 152 H HN 0.114 nan 8.280 nan 0.000 0.536 153 F N -0.926 118.867 119.950 -0.263 0.000 2.741 153 F HA 0.628 5.155 4.527 -0.000 0.000 0.311 153 F C -2.123 173.590 175.800 -0.145 0.000 1.149 153 F CA -1.286 56.589 58.000 -0.208 0.000 0.930 153 F CB 1.243 40.093 39.000 -0.250 0.000 1.312 153 F HN -0.294 nan 8.300 nan 0.000 0.450 154 V N 1.993 121.962 119.914 0.091 0.000 2.760 154 V HA 0.745 4.865 4.120 -0.000 0.000 0.309 154 V C -1.188 174.988 176.094 0.137 0.000 1.077 154 V CA -0.804 61.509 62.300 0.022 0.000 0.910 154 V CB 1.997 33.795 31.823 -0.041 0.000 1.008 154 V HN 0.831 nan 8.190 nan 0.000 0.424 155 V N 5.919 125.905 119.914 0.120 0.000 2.588 155 V HA 0.729 4.849 4.120 -0.000 0.000 0.304 155 V C -0.342 175.781 176.094 0.049 0.000 1.042 155 V CA -0.414 61.947 62.300 0.101 0.000 0.877 155 V CB 1.721 33.625 31.823 0.136 0.000 0.996 155 V HN 0.964 nan 8.190 nan 0.000 0.425 156 M N 2.561 122.180 119.600 0.031 0.000 2.520 156 M HA 0.926 5.406 4.480 -0.000 0.000 0.280 156 M C -0.182 176.130 176.300 0.019 0.000 1.232 156 M CA -0.479 54.831 55.300 0.018 0.000 0.892 156 M CB 2.403 34.998 32.600 -0.007 0.000 1.728 156 M HN 1.160 nan 8.290 nan 0.000 0.475 157 G N 0.241 109.057 108.800 0.028 0.000 2.788 157 G HA2 0.435 4.395 3.960 -0.000 0.000 0.686 157 G HA3 0.435 4.395 3.960 -0.000 0.000 0.686 157 G C 0.078 174.999 174.900 0.035 0.000 1.147 157 G CA -0.127 44.993 45.100 0.033 0.000 0.755 157 G HN 2.447 nan 8.290 nan 0.000 0.634 158 G N 0.293 109.115 108.800 0.037 0.000 2.574 158 G HA2 0.255 4.215 3.960 -0.000 0.000 0.282 158 G HA3 0.255 4.215 3.960 -0.000 0.000 0.282 158 G C 0.801 175.720 174.900 0.031 0.000 1.257 158 G CA 1.290 46.409 45.100 0.032 0.000 0.956 158 G HN 2.785 nan 8.290 nan 0.000 0.560 159 T N -1.976 112.594 114.554 0.026 0.000 2.794 159 T HA 0.543 4.893 4.350 -0.000 0.000 0.304 159 T C 1.572 176.288 174.700 0.026 0.000 0.973 159 T CA 0.823 62.938 62.100 0.025 0.000 0.972 159 T CB 0.881 69.761 68.868 0.020 0.000 0.952 159 T HN 1.570 nan 8.240 nan 0.000 0.509 160 T N 0.953 115.526 114.554 0.032 0.000 2.851 160 T HA -0.062 4.288 4.350 -0.000 0.000 0.262 160 T C 1.512 176.234 174.700 0.037 0.000 1.043 160 T CA 0.639 62.761 62.100 0.036 0.000 1.140 160 T CB -0.473 68.421 68.868 0.042 0.000 0.872 160 T HN 0.634 nan 8.240 nan 0.000 0.446 161 E N 2.174 122.394 120.200 0.034 0.000 2.113 161 E HA -0.182 4.168 4.350 -0.000 0.000 0.210 161 E C -0.266 176.351 176.600 0.029 0.000 1.040 161 E CA 2.134 58.554 56.400 0.033 0.000 0.847 161 E CB -1.108 28.608 29.700 0.027 0.000 0.755 161 E HN 0.544 nan 8.360 nan 0.000 0.459 162 P HA -0.132 nan 4.420 nan 0.000 0.216 162 P C 1.567 178.870 177.300 0.005 0.000 1.153 162 P CA 1.389 64.496 63.100 0.012 0.000 0.848 162 P CB -0.115 31.590 31.700 0.009 0.000 0.787 163 I N -0.082 120.492 120.570 0.007 0.000 2.315 163 I HA -0.183 3.987 4.170 -0.000 0.000 0.248 163 I C 2.684 178.793 176.117 -0.012 0.000 1.117 163 I CA 1.218 62.514 61.300 -0.007 0.000 1.404 163 I CB -0.873 37.129 38.000 0.003 0.000 1.071 163 I HN -0.087 nan 8.210 nan 0.000 0.419 164 A N 1.468 124.310 122.820 0.036 0.000 1.835 164 A HA -0.249 4.071 4.320 -0.000 0.000 0.215 164 A C 2.506 180.125 177.584 0.059 0.000 1.199 164 A CA 2.847 54.943 52.037 0.100 0.000 0.615 164 A CB -1.411 17.669 19.000 0.134 0.000 0.838 164 A HN 0.496 nan 8.150 nan 0.000 0.444 165 T N -1.122 113.461 114.554 0.048 0.000 2.699 165 T HA -0.135 4.215 4.350 -0.000 0.000 0.268 165 T C 1.956 176.650 174.700 -0.009 0.000 1.036 165 T CA 2.192 64.313 62.100 0.035 0.000 1.147 165 T CB -0.894 67.990 68.868 0.026 0.000 0.862 165 T HN 0.716 nan 8.240 nan 0.000 0.446 166 A N 2.121 124.920 122.820 -0.036 0.000 1.883 166 A HA -0.036 4.284 4.320 -0.000 0.000 0.217 166 A C 2.549 180.060 177.584 -0.122 0.000 1.186 166 A CA 2.048 54.047 52.037 -0.062 0.000 0.624 166 A CB -0.757 18.207 19.000 -0.060 0.000 0.822 166 A HN 0.417 nan 8.150 nan 0.000 0.444 167 M N -1.103 118.360 119.600 -0.228 0.000 2.086 167 M HA -0.106 4.374 4.480 -0.000 0.000 0.261 167 M C 2.231 178.266 176.300 -0.441 0.000 1.067 167 M CA 1.568 56.573 55.300 -0.492 0.000 1.116 167 M CB -1.178 30.820 32.600 -1.004 0.000 1.348 167 M HN 0.503 nan 8.290 nan 0.000 0.407 168 R N 0.071 120.444 120.500 -0.213 0.000 2.139 168 R HA -0.215 4.125 4.340 -0.000 0.000 0.243 168 R C 1.974 178.322 176.300 0.079 0.000 1.145 168 R CA 1.861 58.026 56.100 0.109 0.000 0.976 168 R CB -0.040 30.372 30.300 0.186 0.000 0.866 168 R HN 0.513 nan 8.270 nan 0.000 0.449 169 E N -0.729 119.475 120.200 0.007 0.000 2.166 169 E HA -0.048 4.302 4.350 -0.000 0.000 0.192 169 E C 1.101 177.697 176.600 -0.007 0.000 0.967 169 E CA 0.841 57.248 56.400 0.012 0.000 0.840 169 E CB 0.236 29.935 29.700 -0.002 0.000 0.795 169 E HN 0.316 nan 8.360 nan 0.000 0.470 170 S N -0.401 115.274 115.700 -0.042 0.000 2.634 170 S HA 0.029 4.499 4.470 -0.000 0.000 0.221 170 S C 0.085 174.654 174.600 -0.052 0.000 0.952 170 S CA -0.626 57.541 58.200 -0.055 0.000 0.930 170 S CB -0.311 62.845 63.200 -0.074 0.000 0.780 170 S HN 0.286 nan 8.310 nan 0.000 0.498 171 Y N 2.896 123.113 120.300 -0.139 0.000 2.304 171 Y HA 0.608 5.158 4.550 -0.000 0.000 0.328 171 Y C 0.100 175.947 175.900 -0.088 0.000 1.123 171 Y CA -0.875 57.150 58.100 -0.124 0.000 1.218 171 Y CB 0.706 39.103 38.460 -0.104 0.000 1.207 171 Y HN 0.150 nan 8.280 nan 0.000 0.495 172 R N 3.616 123.501 120.500 -1.025 0.000 2.668 172 R HA 0.738 5.078 4.340 -0.000 0.000 0.272 172 R C -1.092 174.658 176.300 -0.916 0.000 1.019 172 R CA -0.953 54.719 56.100 -0.713 0.000 0.894 172 R CB 1.415 31.509 30.300 -0.344 0.000 1.228 172 R HN 0.752 nan 8.270 nan 0.000 0.460 173 A N 0.715 123.221 122.820 -0.523 0.000 2.346 173 A HA 0.283 4.603 4.320 -0.000 0.000 0.252 173 A C 0.193 177.675 177.584 -0.170 0.000 1.089 173 A CA 0.666 52.530 52.037 -0.288 0.000 0.797 173 A CB -0.077 18.856 19.000 -0.111 0.000 1.047 173 A HN 0.962 nan 8.150 nan 0.000 0.494 174 D N -1.548 118.811 120.400 -0.067 0.000 2.751 174 D HA -0.144 4.496 4.640 -0.000 0.000 0.233 174 D C -0.374 175.921 176.300 -0.008 0.000 1.149 174 D CA 0.857 54.842 54.000 -0.026 0.000 0.682 174 D CB -1.547 39.234 40.800 -0.031 0.000 1.068 174 D HN 0.502 nan 8.370 nan 0.000 0.429 175 L N 0.298 121.524 121.223 0.005 0.000 2.461 175 L HA 0.165 4.505 4.340 -0.000 0.000 0.272 175 L C 1.142 178.094 176.870 0.136 0.000 1.197 175 L CA -0.208 54.642 54.840 0.016 0.000 0.836 175 L CB 0.461 42.493 42.059 -0.043 0.000 1.105 175 L HN 0.215 nan 8.230 nan 0.000 0.477 176 D N 1.471 121.907 120.400 0.061 0.000 2.368 176 D HA -0.029 4.611 4.640 -0.000 0.000 0.240 176 D C 0.721 177.050 176.300 0.048 0.000 1.169 176 D CA -0.292 53.756 54.000 0.081 0.000 0.906 176 D CB 0.973 41.783 40.800 0.017 0.000 1.187 176 D HN 0.330 nan 8.370 nan 0.000 0.435 177 L N 2.348 123.613 121.223 0.071 0.000 1.989 177 L HA -0.110 4.230 4.340 -0.000 0.000 0.211 177 L C 2.033 178.795 176.870 -0.179 0.000 1.071 177 L CA 2.189 56.953 54.840 -0.126 0.000 0.749 177 L CB -0.958 41.113 42.059 0.020 0.000 0.890 177 L HN 0.757 nan 8.230 nan 0.000 0.431 178 E N -0.736 119.414 120.200 -0.084 0.000 2.118 178 E HA -0.240 4.110 4.350 -0.000 0.000 0.195 178 E C 2.023 178.567 176.600 -0.093 0.000 0.992 178 E CA 1.195 57.548 56.400 -0.079 0.000 0.804 178 E CB -0.165 29.508 29.700 -0.044 0.000 0.741 178 E HN 0.640 nan 8.360 nan 0.000 0.458 179 A N 1.246 124.014 122.820 -0.088 0.000 1.873 179 A HA -0.049 4.271 4.320 -0.000 0.000 0.215 179 A C 2.441 179.952 177.584 -0.123 0.000 1.186 179 A CA 1.717 53.700 52.037 -0.090 0.000 0.616 179 A CB -0.878 18.079 19.000 -0.073 0.000 0.823 179 A HN 0.414 nan 8.150 nan 0.000 0.442 180 A N -0.466 122.249 122.820 -0.176 0.000 1.908 180 A HA -0.065 4.255 4.320 -0.000 0.000 0.218 180 A C 2.234 179.693 177.584 -0.209 0.000 1.181 180 A CA 1.977 53.878 52.037 -0.226 0.000 0.627 180 A CB -1.042 17.679 19.000 -0.465 0.000 0.818 180 A HN 0.426 nan 8.150 nan 0.000 0.445 181 V N -0.129 119.653 119.914 -0.220 0.000 2.343 181 V HA -0.195 3.925 4.120 -0.000 0.000 0.247 181 V C 2.810 178.841 176.094 -0.104 0.000 1.051 181 V CA 1.988 64.195 62.300 -0.156 0.000 1.036 181 V CB -1.489 30.254 31.823 -0.133 0.000 0.654 181 V HN 0.628 nan 8.190 nan 0.000 0.451 182 G N 0.293 109.036 108.800 -0.096 0.000 2.421 182 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.216 182 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.216 182 G C 1.475 176.330 174.900 -0.074 0.000 1.171 182 G CA 0.938 45.994 45.100 -0.073 0.000 0.775 182 G HN 0.356 nan 8.290 nan 0.000 0.543 183 I N 2.056 122.574 120.570 -0.086 0.000 2.151 183 I HA -0.224 3.946 4.170 -0.000 0.000 0.243 183 I C 3.220 179.283 176.117 -0.090 0.000 1.080 183 I CA 1.418 62.665 61.300 -0.087 0.000 1.339 183 I CB -1.409 36.540 38.000 -0.086 0.000 1.039 183 I HN 0.277 nan 8.210 nan 0.000 0.409 184 A N 0.417 123.185 122.820 -0.087 0.000 1.873 184 A HA -0.105 4.215 4.320 -0.000 0.000 0.215 184 A C 2.534 180.083 177.584 -0.058 0.000 1.186 184 A CA 1.645 53.637 52.037 -0.076 0.000 0.616 184 A CB -0.991 17.969 19.000 -0.067 0.000 0.823 184 A HN 0.230 nan 8.150 nan 0.000 0.442 185 V N 1.313 121.196 119.914 -0.053 0.000 2.332 185 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 185 V C 2.272 178.344 176.094 -0.036 0.000 1.055 185 V CA 2.192 64.469 62.300 -0.038 0.000 1.038 185 V CB -0.986 30.816 31.823 -0.036 0.000 0.651 185 V HN 0.555 nan 8.190 nan 0.000 0.450 186 N N 0.505 119.178 118.700 -0.045 0.000 2.188 186 N HA -0.071 4.669 4.740 -0.000 0.000 0.184 186 N C 1.898 177.382 175.510 -0.043 0.000 1.018 186 N CA 1.570 54.596 53.050 -0.041 0.000 0.858 186 N CB -0.462 37.998 38.487 -0.045 0.000 0.989 186 N HN 0.493 nan 8.380 nan 0.000 0.426 187 A N 1.172 123.957 122.820 -0.058 0.000 1.972 187 A HA -0.026 4.294 4.320 -0.000 0.000 0.219 187 A C 2.332 179.892 177.584 -0.040 0.000 1.169 187 A CA 0.790 52.789 52.037 -0.063 0.000 0.635 187 A CB -0.651 18.288 19.000 -0.103 0.000 0.810 187 A HN 0.204 nan 8.150 nan 0.000 0.446 188 L N -1.254 119.950 121.223 -0.032 0.000 2.201 188 L HA -0.117 4.223 4.340 -0.000 0.000 0.212 188 L C 2.633 179.496 176.870 -0.011 0.000 1.105 188 L CA 0.979 55.810 54.840 -0.016 0.000 0.775 188 L CB -0.275 41.779 42.059 -0.010 0.000 0.913 188 L HN 0.333 nan 8.230 nan 0.000 0.440 189 R N -0.555 119.936 120.500 -0.016 0.000 2.280 189 R HA -0.074 4.266 4.340 -0.000 0.000 0.207 189 R C 1.389 177.683 176.300 -0.010 0.000 1.043 189 R CA 0.411 56.504 56.100 -0.011 0.000 1.006 189 R CB 0.054 30.346 30.300 -0.014 0.000 0.885 189 R HN 0.319 nan 8.270 nan 0.000 0.467 190 Q N -0.062 119.730 119.800 -0.013 0.000 2.373 190 Q HA 0.146 4.486 4.340 -0.000 0.000 0.206 190 Q C 0.515 176.513 176.000 -0.003 0.000 0.942 190 Q CA 0.259 56.056 55.803 -0.010 0.000 0.953 190 Q CB 0.891 29.620 28.738 -0.015 0.000 1.022 190 Q HN 0.261 nan 8.270 nan 0.000 0.502 191 G N -1.163 107.637 108.800 -0.001 0.000 2.597 191 G HA2 0.706 4.666 3.960 -0.000 0.000 0.317 191 G HA3 0.706 4.666 3.960 -0.000 0.000 0.317 191 G C -0.256 174.648 174.900 0.006 0.000 1.230 191 G CA -0.075 45.028 45.100 0.005 0.000 0.996 191 G HN 0.267 nan 8.290 nan 0.000 0.490 202 D N 3.237 123.639 120.400 0.005 0.000 2.865 202 D HA -0.132 4.508 4.640 -0.000 0.000 0.231 202 D C -0.557 175.744 176.300 0.001 0.000 1.069 202 D CA 1.202 55.204 54.000 0.004 0.000 0.761 202 D CB -0.735 40.065 40.800 -0.000 0.000 1.081 202 D HN 0.815 nan 8.370 nan 0.000 0.440 203 V N 0.311 120.227 119.914 0.004 0.000 3.871 203 V HA 0.775 4.895 4.120 -0.000 0.000 0.274 203 V C 1.430 177.527 176.094 0.004 0.000 1.104 203 V CA 0.436 62.738 62.300 0.002 0.000 0.852 203 V CB 1.284 33.109 31.823 0.003 0.000 1.222 203 V HN 0.413 nan 8.190 nan 0.000 0.420 204 A N 0.877 123.700 122.820 0.005 0.000 2.324 204 A HA 0.264 4.584 4.320 -0.000 0.000 0.240 204 A C 0.969 178.562 177.584 0.014 0.000 1.347 204 A CA 0.944 52.985 52.037 0.008 0.000 1.036 204 A CB -0.773 18.230 19.000 0.006 0.000 0.917 204 A HN 0.670 nan 8.150 nan 0.000 0.519 205 S N 0.469 116.178 115.700 0.015 0.000 2.497 205 S HA 0.567 5.037 4.470 -0.000 0.000 0.176 205 S C -0.733 173.884 174.600 0.027 0.000 1.445 205 S CA -0.529 57.683 58.200 0.020 0.000 1.092 205 S CB -1.007 62.202 63.200 0.015 0.000 1.216 205 S HN 0.558 nan 8.310 nan 0.000 0.486 206 L N 0.116 121.361 121.223 0.036 0.000 2.671 206 L HA 0.666 5.006 4.340 -0.000 0.000 0.259 206 L C -0.621 176.289 176.870 0.067 0.000 1.021 206 L CA -0.953 53.916 54.840 0.048 0.000 0.871 206 L CB 0.983 43.066 42.059 0.039 0.000 1.472 206 L HN 0.230 nan 8.230 nan 0.000 0.410 207 E N 0.551 120.805 120.200 0.090 0.000 2.115 207 E HA 0.682 5.032 4.350 -0.000 0.000 0.282 207 E C -1.555 175.112 176.600 0.112 0.000 0.987 207 E CA -0.551 55.920 56.400 0.119 0.000 0.797 207 E CB 1.352 31.151 29.700 0.165 0.000 1.086 207 E HN 0.553 nan 8.360 nan 0.000 0.397 208 V N 2.839 122.807 119.914 0.091 0.000 2.735 208 V HA 0.882 5.002 4.120 -0.000 0.000 0.310 208 V C -0.406 175.721 176.094 0.055 0.000 1.061 208 V CA -0.505 61.845 62.300 0.083 0.000 0.913 208 V CB 1.500 33.347 31.823 0.040 0.000 1.005 208 V HN 0.851 nan 8.190 nan 0.000 0.428 209 A N 3.111 125.984 122.820 0.088 0.000 2.586 209 A HA 0.975 5.295 4.320 -0.000 0.000 0.290 209 A C -1.136 176.521 177.584 0.123 0.000 1.086 209 A CA -0.181 51.827 52.037 -0.048 0.000 0.665 209 A CB 2.009 20.826 19.000 -0.305 0.000 1.279 209 A HN 1.810 nan 8.150 nan 0.000 0.423 210 V N -2.233 117.663 119.914 -0.030 0.000 3.130 210 V HA 0.877 4.997 4.120 -0.000 0.000 0.310 210 V C -1.411 174.761 176.094 0.130 0.000 1.158 210 V CA -0.864 61.535 62.300 0.165 0.000 1.029 210 V CB 1.830 33.763 31.823 0.184 0.000 1.057 210 V HN 0.954 nan 8.190 nan 0.000 0.436 211 L N 2.581 123.957 121.223 0.255 0.000 2.371 211 L HA 0.543 4.883 4.340 -0.000 0.000 0.262 211 L C -0.265 176.675 176.870 0.116 0.000 1.054 211 L CA 0.151 55.138 54.840 0.244 0.000 0.924 211 L CB 0.216 42.472 42.059 0.328 0.000 1.295 211 L HN 0.895 nan 8.230 nan 0.000 0.441 212 D N 1.712 122.160 120.400 0.080 0.000 2.359 212 D HA -0.029 4.611 4.640 -0.000 0.000 0.250 212 D C 1.072 177.381 176.300 0.015 0.000 1.264 212 D CA 0.278 54.295 54.000 0.029 0.000 0.911 212 D CB 0.911 41.732 40.800 0.035 0.000 1.056 212 D HN 0.598 nan 8.370 nan 0.000 0.499 213 Q N 2.630 122.417 119.800 -0.023 0.000 2.226 213 Q HA -0.198 4.142 4.340 -0.000 0.000 0.204 213 Q C 1.497 177.493 176.000 -0.007 0.000 0.975 213 Q CA 1.509 57.304 55.803 -0.012 0.000 0.866 213 Q CB 0.120 28.834 28.738 -0.041 0.000 0.915 213 Q HN 0.516 nan 8.270 nan 0.000 0.440 214 S N -0.335 115.356 115.700 -0.014 0.000 2.442 214 S HA -0.083 4.387 4.470 -0.000 0.000 0.236 214 S C 0.713 175.316 174.600 0.007 0.000 1.007 214 S CA 0.006 58.203 58.200 -0.006 0.000 0.965 214 S CB -0.189 63.007 63.200 -0.007 0.000 0.773 214 S HN 0.289 nan 8.310 nan 0.000 0.504 215 R N 2.092 122.601 120.500 0.015 0.000 2.590 215 R HA 0.196 4.536 4.340 -0.000 0.000 0.274 215 R C -1.656 174.656 176.300 0.020 0.000 1.061 215 R CA -1.310 54.803 56.100 0.021 0.000 1.081 215 R CB 0.001 30.320 30.300 0.031 0.000 0.984 215 R HN 0.212 nan 8.270 nan 0.000 0.448 216 P HA -0.187 nan 4.420 nan 0.000 0.212 216 P C 0.731 178.039 177.300 0.014 0.000 1.178 216 P CA 1.455 64.563 63.100 0.014 0.000 0.915 216 P CB 0.242 31.949 31.700 0.011 0.000 0.788 217 R N -1.811 118.696 120.500 0.011 0.000 2.171 217 R HA 0.216 4.556 4.340 -0.000 0.000 0.171 217 R C 0.340 176.642 176.300 0.003 0.000 1.662 217 R CA -0.188 55.911 56.100 -0.001 0.000 1.323 217 R CB 0.329 30.617 30.300 -0.020 0.000 1.180 217 R HN -0.162 nan 8.270 nan 0.000 0.474 218 R N 1.458 121.959 120.500 0.002 0.000 2.345 218 R HA 0.141 4.481 4.340 -0.000 0.000 0.331 218 R C 0.214 176.561 176.300 0.079 0.000 1.067 218 R CA 0.321 56.438 56.100 0.028 0.000 0.962 218 R CB 1.263 31.578 30.300 0.024 0.000 0.987 218 R HN 0.442 nan 8.270 nan 0.000 0.451 219 A N 4.292 127.179 122.820 0.112 0.000 2.123 219 A HA -0.026 4.294 4.320 -0.000 0.000 0.214 219 A C 0.597 178.290 177.584 0.181 0.000 1.152 219 A CA 0.010 52.124 52.037 0.128 0.000 0.728 219 A CB 0.056 19.132 19.000 0.127 0.000 0.814 219 A HN 0.635 nan 8.150 nan 0.000 0.464 220 F N 1.147 121.142 119.950 0.076 0.000 2.484 220 F HA 0.486 5.013 4.527 -0.000 0.000 0.360 220 F C 0.625 176.464 175.800 0.064 0.000 1.101 220 F CA -0.029 58.024 58.000 0.088 0.000 1.251 220 F CB 0.408 39.443 39.000 0.059 0.000 1.132 220 F HN 0.109 nan 8.300 nan 0.000 0.570 221 R N 6.101 126.249 120.500 -0.587 0.000 2.566 221 R HA 0.355 4.695 4.340 -0.000 0.000 0.271 221 R C -1.300 174.697 176.300 -0.505 0.000 1.071 221 R CA -0.824 55.067 56.100 -0.348 0.000 0.915 221 R CB 1.619 31.846 30.300 -0.121 0.000 1.228 221 R HN 0.814 nan 8.270 nan 0.000 0.449 222 R N 3.236 123.566 120.500 -0.283 0.000 2.500 222 R HA 0.493 4.833 4.340 -0.000 0.000 0.277 222 R C -0.112 176.141 176.300 -0.080 0.000 1.026 222 R CA -0.544 55.449 56.100 -0.178 0.000 1.058 222 R CB 1.167 31.435 30.300 -0.053 0.000 1.078 222 R HN 0.428 nan 8.270 nan 0.000 0.509 223 I N 2.377 122.920 120.570 -0.044 0.000 2.359 223 I HA 0.256 4.426 4.170 -0.000 0.000 0.284 223 I C 0.453 176.572 176.117 0.004 0.000 1.018 223 I CA -0.485 60.805 61.300 -0.017 0.000 1.173 223 I CB 1.562 39.553 38.000 -0.015 0.000 1.326 223 I HN 0.697 nan 8.210 nan 0.000 0.462 224 A N 4.714 127.539 122.820 0.009 0.000 2.325 224 A HA 0.506 4.826 4.320 -0.000 0.000 0.260 224 A C 1.493 179.088 177.584 0.017 0.000 1.133 224 A CA 0.477 52.526 52.037 0.020 0.000 0.801 224 A CB -0.225 18.787 19.000 0.020 0.000 1.092 224 A HN 0.834 nan 8.150 nan 0.000 0.504 225 G N -0.543 108.269 108.800 0.020 0.000 2.739 225 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.216 225 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.216 225 G C 1.370 176.275 174.900 0.010 0.000 1.298 225 G CA 2.022 47.132 45.100 0.016 0.000 0.804 225 G HN 0.794 nan 8.290 nan 0.000 0.623 226 T N 1.819 116.379 114.554 0.009 0.000 2.653 226 T HA -0.224 4.126 4.350 -0.000 0.000 0.267 226 T C 2.656 177.358 174.700 0.004 0.000 1.037 226 T CA 2.411 64.515 62.100 0.006 0.000 1.159 226 T CB -0.597 68.276 68.868 0.007 0.000 0.859 226 T HN 0.506 nan 8.240 nan 0.000 0.449 227 A N 0.527 123.350 122.820 0.004 0.000 1.968 227 A HA 0.177 4.497 4.320 -0.000 0.000 0.217 227 A C 2.322 179.904 177.584 -0.003 0.000 1.169 227 A CA 0.851 52.889 52.037 0.001 0.000 0.638 227 A CB -0.685 18.316 19.000 0.002 0.000 0.812 227 A HN 0.487 nan 8.150 nan 0.000 0.446 228 L N -0.554 120.668 121.223 -0.001 0.000 2.156 228 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 228 L C 2.487 179.353 176.870 -0.007 0.000 1.095 228 L CA 0.914 55.751 54.840 -0.005 0.000 0.770 228 L CB -0.357 41.704 42.059 0.002 0.000 0.914 228 L HN 0.438 nan 8.230 nan 0.000 0.439 229 E N 0.352 120.550 120.200 -0.003 0.000 2.065 229 E HA -0.303 4.047 4.350 -0.000 0.000 0.201 229 E C 1.314 177.909 176.600 -0.008 0.000 1.016 229 E CA 1.451 57.849 56.400 -0.004 0.000 0.818 229 E CB -0.356 29.343 29.700 -0.001 0.000 0.749 229 E HN 0.635 nan 8.360 nan 0.000 0.453 230 Q N 0.069 119.864 119.800 -0.009 0.000 2.404 230 Q HA 0.210 4.550 4.340 -0.000 0.000 0.272 230 Q C 1.139 177.128 176.000 -0.018 0.000 0.939 230 Q CA -0.031 55.765 55.803 -0.012 0.000 0.945 230 Q CB 0.214 28.947 28.738 -0.008 0.000 1.195 230 Q HN 0.217 nan 8.270 nan 0.000 0.415 231 L N -2.049 119.160 121.223 -0.023 0.000 2.824 231 L HA 0.161 4.501 4.340 -0.000 0.000 0.284 231 L C 0.114 176.962 176.870 -0.038 0.000 1.031 231 L CA -0.074 54.745 54.840 -0.035 0.000 1.226 231 L CB 0.827 42.862 42.059 -0.041 0.000 2.283 231 L HN 0.073 nan 8.230 nan 0.000 0.569 232 V N 4.932 124.829 119.914 -0.029 0.000 2.387 232 V HA 0.297 4.417 4.120 -0.000 0.000 0.260 232 V C -1.825 174.254 176.094 -0.024 0.000 1.054 232 V CA -1.417 60.867 62.300 -0.027 0.000 0.967 232 V CB 0.552 32.364 31.823 -0.018 0.000 1.036 232 V HN 0.023 nan 8.190 nan 0.000 0.481 233 P HA 0.296 nan 4.420 nan 0.000 0.271 233 P C -0.243 177.045 177.300 -0.020 0.000 1.218 233 P CA -0.179 62.906 63.100 -0.025 0.000 0.780 233 P CB 1.222 32.904 31.700 -0.030 0.000 0.901 234 A N 2.592 125.401 122.820 -0.017 0.000 2.296 234 A HA 0.301 4.621 4.320 -0.000 0.000 0.264 234 A C 0.739 178.314 177.584 -0.014 0.000 1.097 234 A CA -0.471 51.558 52.037 -0.014 0.000 0.811 234 A CB 0.004 18.997 19.000 -0.011 0.000 1.072 234 A HN 0.693 nan 8.150 nan 0.000 0.495 235 E N 0.000 120.193 120.200 -0.012 0.000 2.725 235 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 235 E CA 0.000 56.393 56.400 -0.012 0.000 0.976 235 E CB 0.000 29.694 29.700 -0.010 0.000 0.812 235 E HN 0.000 nan 8.360 nan 0.000 0.440