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 3kdr_1_C DATA FIRST_RESID 43 DATA SEQUENCE LGEAVTTRAE ALTIPAVLRA RNLLSTTVAR TPLVCDGTLP PFVPVAAPPG DATA SEQUENCE AATXQTPFHR XLATADDLLF NGVACWALDR DESGTCIGAI HIPLDTWQIE DATA SEQUENCE ENTVRVNGKA VDPXEVCIFV GIHGGLLTHA SETFTDARNL VRAAARVAQN DATA SEQUENCE PAALIELRQT NNAQLSPDDV DRIINGYVAA RRGRNSGVGF SSSGLEVHEH DATA SEQUENCE EXAKENLLIE GRNAAAVDVA RAXNVPAAFI DATVXXXXXX XQNAASRXIE DATA SEQUENCE LVTFGVEPLX SAIEARLNQP DXHADHLANP LKFDPAALLD AIPT 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 43 L HA 0.000 nan 4.340 nan 0.000 0.249 43 L C 0.000 176.876 176.870 0.009 0.000 1.165 43 L CA 0.000 54.843 54.840 0.006 0.000 0.813 43 L CB 0.000 42.062 42.059 0.006 0.000 0.961 44 G N -0.144 108.664 108.800 0.013 0.000 2.564 44 G HA2 0.127 4.088 3.960 0.000 0.000 0.139 44 G HA3 0.127 4.088 3.960 0.000 0.000 0.139 44 G C -0.694 174.215 174.900 0.016 0.000 1.147 44 G CA 0.456 45.564 45.100 0.013 0.000 1.031 44 G HN 0.749 nan 8.290 nan 0.000 0.482 45 E N 0.340 120.550 120.200 0.017 0.000 3.332 45 E HA 0.621 4.972 4.350 0.000 0.000 0.315 45 E C 1.127 177.743 176.600 0.027 0.000 0.803 45 E CA 0.621 57.032 56.400 0.019 0.000 1.261 45 E CB 0.279 29.988 29.700 0.015 0.000 2.649 45 E HN 1.032 nan 8.360 nan 0.000 0.554 46 A N 1.229 124.067 122.820 0.029 0.000 2.287 46 A HA 0.469 4.789 4.320 0.000 0.000 0.273 46 A C -0.365 177.251 177.584 0.054 0.000 1.091 46 A CA -0.425 51.636 52.037 0.039 0.000 0.817 46 A CB 1.083 20.102 19.000 0.031 0.000 1.069 46 A HN 0.207 nan 8.150 nan 0.000 0.492 47 V N 1.565 121.530 119.914 0.085 0.000 2.334 47 V HA 0.328 4.448 4.120 0.000 0.000 0.267 47 V C 0.979 177.147 176.094 0.123 0.000 1.040 47 V CA 0.689 63.057 62.300 0.114 0.000 0.866 47 V CB 0.453 32.391 31.823 0.192 0.000 1.019 47 V HN 1.135 nan 8.190 nan 0.000 0.468 48 T N -0.528 114.075 114.554 0.082 0.000 2.958 48 T HA 0.126 4.476 4.350 0.000 0.000 0.256 48 T C 0.733 175.470 174.700 0.062 0.000 0.983 48 T CA 0.426 62.569 62.100 0.071 0.000 0.924 48 T CB 0.448 69.337 68.868 0.035 0.000 1.136 48 T HN 0.643 nan 8.240 nan 0.000 0.506 49 T N -0.594 113.984 114.554 0.039 0.000 2.945 49 T HA 0.508 4.858 4.350 0.000 0.000 0.286 49 T C 0.977 175.652 174.700 -0.041 0.000 1.025 49 T CA -1.004 61.095 62.100 -0.002 0.000 1.039 49 T CB 2.560 71.414 68.868 -0.022 0.000 1.068 49 T HN 0.077 nan 8.240 nan 0.000 0.497 50 R N 0.553 120.974 120.500 -0.131 0.000 2.096 50 R HA -0.045 4.295 4.340 0.000 0.000 0.235 50 R C 2.356 178.481 176.300 -0.293 0.000 1.127 50 R CA 1.466 57.352 56.100 -0.356 0.000 0.968 50 R CB -0.933 29.073 30.300 -0.489 0.000 0.861 50 R HN 0.830 nan 8.270 nan 0.000 0.440 51 A N 1.070 123.788 122.820 -0.170 0.000 1.902 51 A HA -0.184 4.137 4.320 0.000 0.000 0.217 51 A C 1.881 179.409 177.584 -0.093 0.000 1.181 51 A CA 1.606 53.571 52.037 -0.120 0.000 0.623 51 A CB -0.379 18.574 19.000 -0.077 0.000 0.818 51 A HN 0.501 nan 8.150 nan 0.000 0.443 52 E N -0.123 120.038 120.200 -0.066 0.000 2.051 52 E HA -0.106 4.244 4.350 0.000 0.000 0.192 52 E C 2.316 178.875 176.600 -0.068 0.000 0.991 52 E CA 1.110 57.486 56.400 -0.039 0.000 0.799 52 E CB -0.342 29.357 29.700 -0.001 0.000 0.748 52 E HN 0.603 nan 8.360 nan 0.000 0.449 53 A N 1.103 123.864 122.820 -0.098 0.000 1.940 53 A HA -0.162 4.158 4.320 0.000 0.000 0.219 53 A C 2.136 179.590 177.584 -0.217 0.000 1.176 53 A CA 1.130 53.034 52.037 -0.222 0.000 0.631 53 A CB -0.637 18.237 19.000 -0.209 0.000 0.814 53 A HN 0.167 nan 8.150 nan 0.000 0.446 54 L N 0.292 121.421 121.223 -0.157 0.000 2.551 54 L HA -0.080 4.260 4.340 0.000 0.000 0.228 54 L C 2.442 179.267 176.870 -0.074 0.000 1.153 54 L CA 1.308 56.086 54.840 -0.102 0.000 0.851 54 L CB -0.488 41.506 42.059 -0.109 0.000 0.959 54 L HN 0.652 nan 8.230 nan 0.000 0.451 55 T N -2.992 111.517 114.554 -0.075 0.000 3.148 55 T HA 0.143 4.493 4.350 0.000 0.000 0.253 55 T C 0.679 175.351 174.700 -0.046 0.000 1.134 55 T CA -0.033 62.039 62.100 -0.048 0.000 1.051 55 T CB -0.383 68.464 68.868 -0.035 0.000 0.959 55 T HN 0.087 nan 8.240 nan 0.000 0.525 56 I N 2.505 123.030 120.570 -0.075 0.000 2.312 56 I HA 0.284 4.454 4.170 0.000 0.000 0.291 56 I C -1.664 174.424 176.117 -0.048 0.000 1.031 56 I CA -2.673 58.588 61.300 -0.064 0.000 1.293 56 I CB 1.890 39.825 38.000 -0.108 0.000 1.403 56 I HN -0.122 nan 8.210 nan 0.000 0.484 57 P HA -0.178 nan 4.420 nan 0.000 0.217 57 P C 1.457 178.757 177.300 0.001 0.000 1.150 57 P CA 1.084 64.180 63.100 -0.006 0.000 0.832 57 P CB 0.284 31.986 31.700 0.003 0.000 0.787 58 A N -0.656 122.167 122.820 0.005 0.000 1.933 58 A HA -0.146 4.174 4.320 0.000 0.000 0.218 58 A C 2.308 179.900 177.584 0.013 0.000 1.175 58 A CA 1.615 53.665 52.037 0.021 0.000 0.628 58 A CB -1.673 17.350 19.000 0.037 0.000 0.814 58 A HN 0.030 nan 8.150 nan 0.000 0.444 59 V N -0.333 119.559 119.914 -0.036 0.000 2.343 59 V HA -0.220 3.900 4.120 0.000 0.000 0.247 59 V C 2.474 178.573 176.094 0.009 0.000 1.051 59 V CA 1.953 64.213 62.300 -0.066 0.000 1.036 59 V CB -0.685 30.981 31.823 -0.261 0.000 0.654 59 V HN 0.615 nan 8.190 nan 0.000 0.451 60 L N 0.387 121.614 121.223 0.006 0.000 2.156 60 L HA -0.049 4.291 4.340 0.000 0.000 0.208 60 L C 2.439 179.335 176.870 0.045 0.000 1.095 60 L CA 1.926 56.786 54.840 0.033 0.000 0.770 60 L CB -0.672 41.395 42.059 0.014 0.000 0.914 60 L HN 0.242 nan 8.230 nan 0.000 0.439 61 R N 0.226 120.748 120.500 0.038 0.000 2.073 61 R HA 0.064 4.404 4.340 0.000 0.000 0.229 61 R C 2.133 178.469 176.300 0.060 0.000 1.120 61 R CA 1.624 57.753 56.100 0.048 0.000 0.967 61 R CB -0.924 29.403 30.300 0.044 0.000 0.862 61 R HN 0.390 nan 8.270 nan 0.000 0.436 62 A N 1.105 123.959 122.820 0.057 0.000 1.902 62 A HA -0.154 4.167 4.320 0.000 0.000 0.217 62 A C 2.279 179.888 177.584 0.042 0.000 1.181 62 A CA 1.549 53.618 52.037 0.054 0.000 0.623 62 A CB -0.676 18.353 19.000 0.047 0.000 0.818 62 A HN 0.396 nan 8.150 nan 0.000 0.443 63 R N 0.121 120.652 120.500 0.052 0.000 2.083 63 R HA -0.171 4.169 4.340 0.000 0.000 0.237 63 R C 1.912 178.248 176.300 0.060 0.000 1.137 63 R CA 1.988 58.129 56.100 0.068 0.000 0.951 63 R CB -0.567 29.825 30.300 0.153 0.000 0.851 63 R HN 0.753 nan 8.270 nan 0.000 0.434 64 N N 0.194 118.932 118.700 0.062 0.000 2.084 64 N HA -0.161 4.579 4.740 0.000 0.000 0.190 64 N C 2.023 177.566 175.510 0.054 0.000 1.030 64 N CA 1.270 54.355 53.050 0.059 0.000 0.849 64 N CB -0.115 38.408 38.487 0.061 0.000 1.012 64 N HN 0.161 nan 8.380 nan 0.000 0.423 65 L N 0.894 122.154 121.223 0.062 0.000 2.042 65 L HA -0.193 4.147 4.340 0.000 0.000 0.210 65 L C 2.186 179.077 176.870 0.035 0.000 1.076 65 L CA 1.082 55.964 54.840 0.070 0.000 0.749 65 L CB -0.394 41.731 42.059 0.111 0.000 0.893 65 L HN 0.218 nan 8.230 nan 0.000 0.432 66 L N -1.489 119.742 121.223 0.013 0.000 2.007 66 L HA -0.129 4.211 4.340 0.000 0.000 0.205 66 L C 2.665 179.510 176.870 -0.042 0.000 1.073 66 L CA 1.134 55.959 54.840 -0.026 0.000 0.744 66 L CB -0.494 41.543 42.059 -0.038 0.000 0.898 66 L HN 0.104 nan 8.230 nan 0.000 0.435 67 S N -0.723 114.961 115.700 -0.028 0.000 2.402 67 S HA -0.151 4.319 4.470 0.000 0.000 0.229 67 S C 1.988 176.541 174.600 -0.078 0.000 1.021 67 S CA 1.690 59.858 58.200 -0.053 0.000 0.974 67 S CB -0.348 62.838 63.200 -0.023 0.000 0.800 67 S HN 0.641 nan 8.310 nan 0.000 0.484 68 T N -0.604 113.932 114.554 -0.029 0.000 2.985 68 T HA -0.012 4.339 4.350 0.000 0.000 0.266 68 T C 1.801 176.515 174.700 0.024 0.000 1.076 68 T CA 1.353 63.454 62.100 0.001 0.000 1.135 68 T CB -0.736 68.183 68.868 0.085 0.000 0.890 68 T HN 0.255 nan 8.240 nan 0.000 0.480 69 T N 2.140 116.697 114.554 0.005 0.000 2.737 69 T HA -0.028 4.322 4.350 0.000 0.000 0.265 69 T C 2.134 176.812 174.700 -0.037 0.000 1.038 69 T CA 1.188 63.289 62.100 0.002 0.000 1.144 69 T CB -0.634 68.226 68.868 -0.013 0.000 0.866 69 T HN 0.224 nan 8.240 nan 0.000 0.434 70 V N 2.031 121.883 119.914 -0.102 0.000 2.231 70 V HA -0.243 3.877 4.120 0.000 0.000 0.248 70 V C 2.956 179.023 176.094 -0.044 0.000 1.054 70 V CA 1.933 64.134 62.300 -0.164 0.000 1.015 70 V CB -1.340 30.366 31.823 -0.195 0.000 0.638 70 V HN 0.554 nan 8.190 nan 0.000 0.444 71 A N -0.243 122.516 122.820 -0.103 0.000 1.948 71 A HA -0.266 4.054 4.320 0.000 0.000 0.220 71 A C 2.302 179.927 177.584 0.069 0.000 1.177 71 A CA 2.070 53.993 52.037 -0.188 0.000 0.636 71 A CB -0.538 18.024 19.000 -0.731 0.000 0.815 71 A HN 0.576 nan 8.150 nan 0.000 0.449 72 R N -0.743 119.854 120.500 0.161 0.000 2.275 72 R HA 0.034 4.375 4.340 0.000 0.000 0.199 72 R C -0.210 176.191 176.300 0.168 0.000 0.989 72 R CA 0.604 56.844 56.100 0.234 0.000 1.016 72 R CB -0.119 30.294 30.300 0.188 0.000 0.918 72 R HN 0.355 nan 8.270 nan 0.000 0.473 73 T N 3.122 117.776 114.554 0.167 0.000 2.743 73 T HA 0.243 4.593 4.350 0.000 0.000 0.293 73 T C -2.386 172.472 174.700 0.264 0.000 0.945 73 T CA -1.529 60.689 62.100 0.196 0.000 1.030 73 T CB 1.669 70.643 68.868 0.177 0.000 0.912 73 T HN -0.109 nan 8.240 nan 0.000 0.483 74 P HA 0.215 nan 4.420 nan 0.000 0.271 74 P C -0.468 176.860 177.300 0.047 0.000 1.216 74 P CA -0.397 62.762 63.100 0.099 0.000 0.776 74 P CB 0.540 32.274 31.700 0.057 0.000 0.881 75 L N 2.891 124.070 121.223 -0.075 0.000 2.312 75 L HA 0.514 4.854 4.340 0.000 0.000 0.281 75 L C -0.061 176.724 176.870 -0.142 0.000 1.070 75 L CA -0.437 54.267 54.840 -0.227 0.000 0.805 75 L CB 1.173 43.064 42.059 -0.280 0.000 1.174 75 L HN 0.121 nan 8.230 nan 0.000 0.434 76 V N 2.433 122.265 119.914 -0.137 0.000 3.012 76 V HA 0.475 4.595 4.120 0.000 0.000 0.307 76 V C -1.324 174.717 176.094 -0.087 0.000 1.166 76 V CA -0.588 61.660 62.300 -0.087 0.000 0.974 76 V CB 2.521 34.322 31.823 -0.037 0.000 1.040 76 V HN 0.875 nan 8.190 nan 0.000 0.428 77 C N 2.543 121.802 119.300 -0.069 0.000 2.782 77 C HA 0.471 4.931 4.460 0.000 0.000 0.328 77 C C 0.910 175.892 174.990 -0.012 0.000 1.145 77 C CA -0.532 58.458 59.018 -0.048 0.000 1.358 77 C CB 1.692 29.375 27.740 -0.095 0.000 1.841 77 C HN 1.005 nan 8.230 nan 0.000 0.477 78 D N 2.059 122.468 120.400 0.014 0.000 2.224 78 D HA 0.099 4.739 4.640 0.000 0.000 0.205 78 D C 1.299 177.610 176.300 0.019 0.000 0.965 78 D CA 1.100 55.109 54.000 0.015 0.000 0.852 78 D CB -0.011 40.801 40.800 0.020 0.000 0.947 78 D HN 0.796 nan 8.370 nan 0.000 0.494 79 G N -0.039 108.785 108.800 0.039 0.000 2.553 79 G HA2 0.208 4.168 3.960 0.000 0.000 0.278 79 G HA3 0.208 4.168 3.960 0.000 0.000 0.278 79 G C -0.035 174.877 174.900 0.020 0.000 1.349 79 G CA -0.189 44.935 45.100 0.040 0.000 1.037 79 G HN 0.106 nan 8.290 nan 0.000 0.508 80 T N -0.970 113.596 114.554 0.021 0.000 2.928 80 T HA 0.186 4.536 4.350 0.000 0.000 0.305 80 T C 0.222 174.913 174.700 -0.014 0.000 1.035 80 T CA -0.485 61.615 62.100 0.001 0.000 1.145 80 T CB 0.273 69.144 68.868 0.004 0.000 0.963 80 T HN 0.381 nan 8.240 nan 0.000 0.545 81 L N 7.343 128.529 121.223 -0.062 0.000 2.367 81 L HA 0.442 4.782 4.340 0.000 0.000 0.275 81 L C -2.022 174.744 176.870 -0.174 0.000 1.129 81 L CA -1.604 53.154 54.840 -0.136 0.000 0.839 81 L CB 0.362 42.342 42.059 -0.132 0.000 1.133 81 L HN 0.591 nan 8.230 nan 0.000 0.453 82 P HA 0.111 nan 4.420 nan 0.000 0.265 82 P C -2.157 174.905 177.300 -0.397 0.000 1.193 82 P CA -0.825 62.059 63.100 -0.361 0.000 0.765 82 P CB 0.182 31.436 31.700 -0.744 0.000 0.823 83 P HA -0.187 nan 4.420 nan 0.000 0.216 83 P C 1.143 178.393 177.300 -0.084 0.000 1.150 83 P CA 1.268 64.317 63.100 -0.086 0.000 0.837 83 P CB -0.457 31.256 31.700 0.022 0.000 0.786 84 F N -1.907 118.062 119.950 0.032 0.000 2.365 84 F HA -0.056 4.471 4.527 0.000 0.000 0.300 84 F C 1.680 177.486 175.800 0.011 0.000 1.090 84 F CA 0.532 58.550 58.000 0.031 0.000 1.408 84 F CB -1.921 37.133 39.000 0.091 0.000 1.060 84 F HN -0.275 nan 8.300 nan 0.000 0.534 85 V N 2.159 121.817 119.914 -0.427 0.000 2.307 85 V HA -0.155 3.965 4.120 0.000 0.000 0.245 85 V C 0.028 176.078 176.094 -0.073 0.000 1.045 85 V CA 2.077 64.245 62.300 -0.219 0.000 1.024 85 V CB -1.760 29.852 31.823 -0.352 0.000 0.651 85 V HN 0.282 nan 8.190 nan 0.000 0.449 86 P HA 0.091 nan 4.420 nan 0.000 0.240 86 P C 0.045 177.338 177.300 -0.012 0.000 1.190 86 P CA 0.910 63.989 63.100 -0.036 0.000 0.781 86 P CB 0.284 31.958 31.700 -0.043 0.000 0.931 87 V N 0.142 120.054 119.914 -0.004 0.000 2.443 87 V HA 0.537 4.657 4.120 0.000 0.000 0.293 87 V C 0.756 176.848 176.094 -0.002 0.000 1.021 87 V CA -0.243 62.060 62.300 0.005 0.000 0.848 87 V CB 1.376 33.208 31.823 0.015 0.000 0.998 87 V HN -0.006 nan 8.190 nan 0.000 0.424 88 A N 4.372 127.177 122.820 -0.025 0.000 2.134 88 A HA 0.819 5.139 4.320 0.000 0.000 0.223 88 A C 1.159 178.718 177.584 -0.043 0.000 1.738 88 A CA 0.673 52.665 52.037 -0.075 0.000 0.722 88 A CB -0.332 18.612 19.000 -0.094 0.000 1.346 88 A HN 1.055 nan 8.150 nan 0.000 0.557 89 A N 1.392 124.199 122.820 -0.022 0.000 2.331 89 A HA 0.610 4.930 4.320 0.000 0.000 0.283 89 A C -2.263 175.321 177.584 0.000 0.000 1.142 89 A CA -1.389 50.643 52.037 -0.009 0.000 0.812 89 A CB -0.312 18.687 19.000 -0.001 0.000 1.074 89 A HN 0.394 nan 8.150 nan 0.000 0.497 90 P HA 0.252 nan 4.420 nan 0.000 0.274 90 P C -1.990 175.314 177.300 0.006 0.000 1.256 90 P CA -1.090 62.014 63.100 0.006 0.000 0.795 90 P CB -0.143 31.561 31.700 0.007 0.000 1.038 91 P HA -0.030 nan 4.420 nan 0.000 0.215 91 P C 0.727 178.029 177.300 0.005 0.000 1.153 91 P CA 1.478 64.582 63.100 0.006 0.000 0.853 91 P CB -0.261 31.442 31.700 0.005 0.000 0.788 92 G N -0.803 107.999 108.800 0.005 0.000 2.603 92 G HA2 0.609 4.569 3.960 0.000 0.000 0.324 92 G HA3 0.609 4.569 3.960 0.000 0.000 0.324 92 G C -0.753 174.150 174.900 0.004 0.000 1.178 92 G CA 0.226 45.328 45.100 0.004 0.000 1.023 92 G HN 0.365 nan 8.290 nan 0.000 0.482 93 A N 1.259 124.081 122.820 0.003 0.000 2.511 93 A HA 0.819 5.139 4.320 0.000 0.000 0.293 93 A C 0.108 177.694 177.584 0.002 0.000 1.098 93 A CA 0.104 52.143 52.037 0.003 0.000 0.643 93 A CB 0.462 19.464 19.000 0.003 0.000 1.302 93 A HN 1.682 nan 8.150 nan 0.000 0.446 94 A N -0.210 122.611 122.820 0.003 0.000 2.545 94 A HA 0.587 4.907 4.320 0.000 0.000 0.277 94 A C 0.636 178.221 177.584 0.002 0.000 1.301 94 A CA 1.070 53.108 52.037 0.002 0.000 0.935 94 A CB -0.567 18.435 19.000 0.002 0.000 1.093 94 A HN 1.328 nan 8.150 nan 0.000 0.519 98 T N 0.574 115.219 114.554 0.152 0.000 2.849 98 T HA 0.413 4.763 4.350 0.000 0.000 0.284 98 T C -2.036 172.742 174.700 0.131 0.000 1.004 98 T CA -1.286 60.919 62.100 0.175 0.000 1.021 98 T CB 0.898 69.950 68.868 0.306 0.000 1.013 98 T HN 0.353 nan 8.240 nan 0.000 0.527 99 P HA 0.034 nan 4.420 nan 0.000 0.220 99 P C 1.105 178.446 177.300 0.068 0.000 1.148 99 P CA 0.402 63.525 63.100 0.038 0.000 0.803 99 P CB -0.097 31.628 31.700 0.041 0.000 0.782 100 F N 0.043 119.962 119.950 -0.052 0.000 2.113 100 F HA -0.192 4.335 4.527 0.000 0.000 0.297 100 F C 2.309 178.007 175.800 -0.170 0.000 1.103 100 F CA 1.698 59.618 58.000 -0.135 0.000 1.248 100 F CB -0.679 38.171 39.000 -0.250 0.000 0.999 100 F HN 0.011 nan 8.300 nan 0.000 0.475 101 H N 0.163 119.283 119.070 0.083 0.000 2.457 101 H HA -0.035 4.521 4.556 0.000 0.000 0.294 101 H C 1.444 176.685 175.328 -0.146 0.000 1.064 101 H CA 0.840 56.850 56.048 -0.064 0.000 1.330 101 H CB -0.434 29.369 29.762 0.070 0.000 1.395 101 H HN 0.257 nan 8.280 nan 0.000 0.541 105 A N -0.350 122.320 122.820 -0.249 0.000 1.933 105 A HA -0.087 4.233 4.320 0.000 0.000 0.218 105 A C 1.917 179.314 177.584 -0.313 0.000 1.175 105 A CA 2.584 54.396 52.037 -0.375 0.000 0.628 105 A CB -1.054 17.469 19.000 -0.795 0.000 0.814 105 A HN 0.549 nan 8.150 nan 0.000 0.444 106 T N 0.268 114.705 114.554 -0.195 0.000 2.777 106 T HA 0.033 4.383 4.350 0.000 0.000 0.266 106 T C 2.258 176.940 174.700 -0.029 0.000 1.040 106 T CA 1.431 63.535 62.100 0.007 0.000 1.141 106 T CB -0.458 68.452 68.868 0.069 0.000 0.868 106 T HN 0.585 nan 8.240 nan 0.000 0.444 107 A N 1.957 124.740 122.820 -0.061 0.000 1.908 107 A HA -0.176 4.144 4.320 0.000 0.000 0.218 107 A C 2.138 179.730 177.584 0.014 0.000 1.181 107 A CA 1.851 53.855 52.037 -0.054 0.000 0.627 107 A CB -0.729 18.224 19.000 -0.080 0.000 0.818 107 A HN 0.327 nan 8.150 nan 0.000 0.445 108 D N -0.094 120.337 120.400 0.051 0.000 2.097 108 D HA -0.110 4.530 4.640 0.000 0.000 0.195 108 D C 1.509 177.971 176.300 0.270 0.000 0.989 108 D CA 1.333 55.446 54.000 0.189 0.000 0.827 108 D CB -0.387 40.502 40.800 0.148 0.000 0.966 108 D HN 0.331 nan 8.370 nan 0.000 0.456 109 D N -0.326 120.193 120.400 0.198 0.000 2.116 109 D HA -0.131 4.509 4.640 0.000 0.000 0.193 109 D C 2.030 178.461 176.300 0.219 0.000 0.998 109 D CA 0.432 54.583 54.000 0.252 0.000 0.836 109 D CB -0.150 40.840 40.800 0.317 0.000 0.951 109 D HN 0.074 nan 8.370 nan 0.000 0.449 110 L N 0.206 121.512 121.223 0.138 0.000 2.046 110 L HA -0.100 4.240 4.340 0.000 0.000 0.208 110 L C 2.303 179.213 176.870 0.067 0.000 1.077 110 L CA 1.012 55.901 54.840 0.082 0.000 0.747 110 L CB -1.124 40.934 42.059 -0.002 0.000 0.896 110 L HN 0.114 nan 8.230 nan 0.000 0.432 111 L N -1.490 119.759 121.223 0.043 0.000 1.994 111 L HA -0.193 4.147 4.340 0.000 0.000 0.208 111 L C 2.276 179.119 176.870 -0.045 0.000 1.071 111 L CA 1.903 56.716 54.840 -0.045 0.000 0.745 111 L CB -0.639 41.316 42.059 -0.172 0.000 0.892 111 L HN 0.123 nan 8.230 nan 0.000 0.431 112 F N -0.825 119.212 119.950 0.144 0.000 2.219 112 F HA -0.009 4.518 4.527 0.000 0.000 0.294 112 F C 2.289 178.157 175.800 0.113 0.000 1.086 112 F CA 1.114 59.199 58.000 0.141 0.000 1.330 112 F CB -0.292 38.774 39.000 0.110 0.000 1.047 112 F HN 0.167 nan 8.300 nan 0.000 0.495 113 N N -1.221 117.652 118.700 0.289 0.000 2.227 113 N HA 0.135 4.875 4.740 0.000 0.000 0.196 113 N C 1.565 177.162 175.510 0.145 0.000 1.142 113 N CA 0.970 54.127 53.050 0.179 0.000 0.887 113 N CB 1.157 39.737 38.487 0.155 0.000 1.022 113 N HN 0.332 nan 8.380 nan 0.000 0.500 114 G N 0.980 109.879 108.800 0.165 0.000 2.199 114 G HA2 -0.272 3.688 3.960 0.000 0.000 0.254 114 G HA3 -0.272 3.688 3.960 0.000 0.000 0.254 114 G C 0.084 175.070 174.900 0.143 0.000 0.982 114 G CA 0.680 45.867 45.100 0.144 0.000 0.632 114 G HN 0.356 nan 8.290 nan 0.000 0.529 115 V N -3.662 116.366 119.914 0.190 0.000 3.216 115 V HA 1.034 5.154 4.120 0.000 0.000 0.302 115 V C -0.225 176.079 176.094 0.350 0.000 1.286 115 V CA -0.399 62.061 62.300 0.267 0.000 1.048 115 V CB 1.435 33.458 31.823 0.334 0.000 1.081 115 V HN 2.075 nan 8.190 nan 0.000 0.442 116 A N 0.383 123.447 122.820 0.406 0.000 2.606 116 A HA 0.898 5.218 4.320 0.000 0.000 0.293 116 A C -1.168 176.607 177.584 0.319 0.000 1.082 116 A CA -0.255 52.049 52.037 0.445 0.000 0.685 116 A CB 1.814 21.002 19.000 0.313 0.000 1.284 116 A HN 1.843 nan 8.150 nan 0.000 0.408 117 C N 1.285 120.689 119.300 0.174 0.000 2.498 117 C HA 0.860 5.320 4.460 0.000 0.000 0.316 117 C C -1.589 173.504 174.990 0.172 0.000 1.209 117 C CA -0.524 58.348 59.018 -0.242 0.000 1.518 117 C CB 0.386 27.410 27.740 -1.193 0.000 2.147 117 C HN 0.702 nan 8.230 nan 0.000 0.483 118 W N 3.191 124.446 121.300 -0.075 0.000 2.520 118 W HA 0.635 5.295 4.660 0.000 0.000 0.323 118 W C 0.032 176.461 176.519 -0.149 0.000 1.062 118 W CA -1.055 56.268 57.345 -0.036 0.000 1.215 118 W CB 1.185 30.686 29.460 0.068 0.000 1.340 118 W HN 0.903 nan 8.180 nan 0.000 0.516 119 A N 4.875 127.743 122.820 0.079 0.000 2.252 119 A HA 0.689 5.009 4.320 0.000 0.000 0.309 119 A C -0.600 176.994 177.584 0.016 0.000 1.285 119 A CA -0.563 51.474 52.037 0.001 0.000 0.900 119 A CB 0.008 18.995 19.000 -0.021 0.000 1.157 119 A HN 0.621 nan 8.150 nan 0.000 0.536 120 L N 1.815 123.042 121.223 0.006 0.000 2.350 120 L HA 0.290 4.630 4.340 0.000 0.000 0.275 120 L C 0.031 176.904 176.870 0.006 0.000 1.099 120 L CA -0.738 54.108 54.840 0.010 0.000 0.808 120 L CB 0.972 43.024 42.059 -0.011 0.000 1.149 120 L HN 0.631 nan 8.230 nan 0.000 0.442 121 D N 3.495 123.905 120.400 0.018 0.000 2.441 121 D HA 0.153 4.793 4.640 0.000 0.000 0.221 121 D C -0.283 176.036 176.300 0.031 0.000 1.156 121 D CA -0.254 53.758 54.000 0.021 0.000 0.896 121 D CB 0.399 41.214 40.800 0.024 0.000 1.028 121 D HN 0.329 nan 8.370 nan 0.000 0.509 122 R N 2.874 123.387 120.500 0.022 0.000 2.312 122 R HA 0.261 4.601 4.340 0.000 0.000 0.311 122 R C 0.283 176.596 176.300 0.022 0.000 1.004 122 R CA -0.803 55.313 56.100 0.026 0.000 0.902 122 R CB 1.133 31.442 30.300 0.016 0.000 1.073 122 R HN 0.502 nan 8.270 nan 0.000 0.457 123 D N 1.182 121.599 120.400 0.027 0.000 2.469 123 D HA -0.016 4.624 4.640 0.000 0.000 0.278 123 D C 0.528 176.838 176.300 0.018 0.000 1.231 123 D CA -0.297 53.716 54.000 0.022 0.000 1.075 123 D CB 0.511 41.325 40.800 0.024 0.000 1.121 123 D HN 0.356 nan 8.370 nan 0.000 0.571 124 E N -0.901 119.308 120.200 0.015 0.000 2.481 124 E HA -0.042 4.308 4.350 0.000 0.000 0.195 124 E C 1.432 178.039 176.600 0.012 0.000 1.047 124 E CA 0.557 56.964 56.400 0.012 0.000 0.867 124 E CB -0.156 29.550 29.700 0.010 0.000 0.858 124 E HN 0.521 nan 8.360 nan 0.000 0.513 125 S N -0.259 115.451 115.700 0.016 0.000 2.593 125 S HA 0.216 4.686 4.470 0.000 0.000 0.217 125 S C 1.624 176.235 174.600 0.018 0.000 0.966 125 S CA 0.299 58.508 58.200 0.016 0.000 0.914 125 S CB 0.230 63.441 63.200 0.018 0.000 0.776 125 S HN 0.310 nan 8.310 nan 0.000 0.523 126 G N 1.898 110.709 108.800 0.019 0.000 2.153 126 G HA2 -0.265 3.695 3.960 0.000 0.000 0.252 126 G HA3 -0.265 3.695 3.960 0.000 0.000 0.252 126 G C 0.127 175.047 174.900 0.033 0.000 0.994 126 G CA 0.340 45.453 45.100 0.020 0.000 0.698 126 G HN 1.086 nan 8.290 nan 0.000 0.521 127 T N -2.112 112.466 114.554 0.041 0.000 2.771 127 T HA 0.483 4.833 4.350 0.000 0.000 0.291 127 T C 0.612 175.357 174.700 0.075 0.000 0.954 127 T CA -0.172 61.965 62.100 0.062 0.000 1.045 127 T CB 1.868 70.771 68.868 0.059 0.000 0.917 127 T HN 1.055 nan 8.240 nan 0.000 0.484 128 C N 6.398 125.763 119.300 0.109 0.000 2.555 128 C HA 0.460 4.920 4.460 0.000 0.000 0.385 128 C C 1.613 176.704 174.990 0.168 0.000 1.296 128 C CA -0.860 58.234 59.018 0.126 0.000 1.757 128 C CB -2.345 25.478 27.740 0.137 0.000 2.445 128 C HN 0.989 nan 8.230 nan 0.000 0.571 129 I N 4.202 124.843 120.570 0.119 0.000 3.968 129 I HA 0.526 4.696 4.170 0.000 0.000 0.328 129 I C 0.751 176.934 176.117 0.110 0.000 1.290 129 I CA 0.285 61.648 61.300 0.104 0.000 1.163 129 I CB -0.147 37.890 38.000 0.061 0.000 1.024 129 I HN 0.702 nan 8.210 nan 0.000 0.413 130 G N 0.864 109.738 108.800 0.124 0.000 2.547 130 G HA2 0.726 4.686 3.960 0.000 0.000 0.291 130 G HA3 0.726 4.686 3.960 0.000 0.000 0.291 130 G C -2.076 172.867 174.900 0.070 0.000 1.471 130 G CA -0.194 44.968 45.100 0.103 0.000 0.798 130 G HN 0.400 nan 8.290 nan 0.000 0.504 131 A N 0.024 122.842 122.820 -0.002 0.000 2.488 131 A HA 0.825 5.146 4.320 0.000 0.000 0.298 131 A C -0.689 176.740 177.584 -0.259 0.000 1.044 131 A CA -0.484 51.498 52.037 -0.091 0.000 0.693 131 A CB 1.138 20.109 19.000 -0.050 0.000 1.272 131 A HN 1.951 nan 8.150 nan 0.000 0.402 132 I N -0.383 120.068 120.570 -0.198 0.000 2.569 132 I HA 0.543 4.713 4.170 0.000 0.000 0.296 132 I C 0.077 176.089 176.117 -0.175 0.000 1.028 132 I CA -0.702 60.470 61.300 -0.212 0.000 1.082 132 I CB 1.810 39.764 38.000 -0.076 0.000 1.264 132 I HN 0.833 nan 8.210 nan 0.000 0.429 133 H N 6.540 125.453 119.070 -0.262 0.000 2.764 133 H HA 0.470 5.026 4.556 0.000 0.000 0.341 133 H C -1.036 174.336 175.328 0.074 0.000 1.072 133 H CA 0.002 56.051 56.048 0.003 0.000 1.444 133 H CB 1.231 31.020 29.762 0.046 0.000 1.458 133 H HN 0.785 nan 8.280 nan 0.000 0.572 134 I N 2.467 122.716 120.570 -0.536 0.000 2.785 134 I HA 0.526 4.696 4.170 0.000 0.000 0.302 134 I C -2.996 172.903 176.117 -0.363 0.000 1.069 134 I CA -2.972 58.148 61.300 -0.300 0.000 1.045 134 I CB 2.345 40.302 38.000 -0.070 0.000 1.236 134 I HN 0.333 nan 8.210 nan 0.000 0.429 135 P HA 0.275 nan 4.420 nan 0.000 0.274 135 P C 0.562 177.961 177.300 0.166 0.000 1.237 135 P CA -0.391 62.770 63.100 0.101 0.000 0.793 135 P CB 0.949 32.713 31.700 0.106 0.000 0.977 136 L N 1.183 122.479 121.223 0.123 0.000 2.131 136 L HA -0.157 4.183 4.340 0.000 0.000 0.210 136 L C 1.638 178.355 176.870 -0.255 0.000 1.092 136 L CA 1.526 56.315 54.840 -0.086 0.000 0.759 136 L CB -0.606 41.409 42.059 -0.072 0.000 0.903 136 L HN 0.490 nan 8.230 nan 0.000 0.435 137 D N -1.801 118.544 120.400 -0.091 0.000 2.363 137 D HA -0.132 4.508 4.640 0.000 0.000 0.220 137 D C 1.608 177.880 176.300 -0.047 0.000 0.994 137 D CA 1.321 55.267 54.000 -0.090 0.000 0.890 137 D CB -0.306 40.469 40.800 -0.042 0.000 0.906 137 D HN 0.372 nan 8.370 nan 0.000 0.530 138 T N -2.697 111.870 114.554 0.021 0.000 3.122 138 T HA 0.145 4.495 4.350 0.000 0.000 0.250 138 T C 0.456 175.282 174.700 0.210 0.000 1.067 138 T CA -0.781 61.375 62.100 0.094 0.000 0.966 138 T CB -0.465 68.469 68.868 0.111 0.000 1.002 138 T HN 0.413 nan 8.240 nan 0.000 0.542 139 W N 0.865 122.164 121.300 -0.002 0.000 3.075 139 W HA 0.693 5.353 4.660 0.000 0.000 0.334 139 W C -1.615 174.907 176.519 0.005 0.000 1.243 139 W CA -1.322 56.023 57.345 0.000 0.000 1.170 139 W CB 0.924 30.383 29.460 -0.001 0.000 1.452 139 W HN 0.346 nan 8.180 nan 0.000 0.572 140 Q N 0.742 120.752 119.800 0.349 0.000 2.804 140 Q HA 0.611 4.952 4.340 0.000 0.000 0.302 140 Q C -2.234 173.924 176.000 0.264 0.000 0.885 140 Q CA -0.942 54.934 55.803 0.122 0.000 0.759 140 Q CB 2.249 30.963 28.738 -0.040 0.000 1.465 140 Q HN 0.569 nan 8.270 nan 0.000 0.432 141 I N 1.189 121.858 120.570 0.165 0.000 2.410 141 I HA 0.505 4.675 4.170 0.000 0.000 0.286 141 I C -0.812 175.347 176.117 0.069 0.000 1.009 141 I CA -0.356 61.029 61.300 0.141 0.000 1.111 141 I CB 1.567 39.660 38.000 0.155 0.000 1.262 141 I HN 0.928 nan 8.210 nan 0.000 0.443 142 E N 4.511 124.743 120.200 0.054 0.000 2.145 142 E HA 0.627 4.977 4.350 0.000 0.000 0.262 142 E C 0.438 177.054 176.600 0.028 0.000 0.883 142 E CA 0.335 56.754 56.400 0.032 0.000 0.748 142 E CB 1.278 30.993 29.700 0.024 0.000 1.140 142 E HN 0.910 nan 8.360 nan 0.000 0.417 143 E N 2.011 122.224 120.200 0.023 0.000 3.056 143 E HA -0.301 4.049 4.350 0.000 0.000 0.385 143 E C 0.704 177.317 176.600 0.021 0.000 1.474 143 E CA 1.707 58.117 56.400 0.018 0.000 1.245 143 E CB -1.676 28.032 29.700 0.014 0.000 1.631 143 E HN 0.825 nan 8.360 nan 0.000 0.513 144 N N 1.689 120.399 118.700 0.017 0.000 2.273 144 N HA 0.354 5.094 4.740 0.000 0.000 0.231 144 N C -0.909 174.612 175.510 0.018 0.000 1.134 144 N CA 0.878 53.938 53.050 0.016 0.000 0.856 144 N CB 1.070 39.562 38.487 0.007 0.000 1.068 144 N HN 0.661 nan 8.380 nan 0.000 0.510 145 T N -0.411 114.160 114.554 0.027 0.000 2.807 145 T HA 0.451 4.801 4.350 0.000 0.000 0.279 145 T C 0.020 174.749 174.700 0.050 0.000 0.993 145 T CA -0.564 61.554 62.100 0.029 0.000 0.970 145 T CB 2.350 71.234 68.868 0.025 0.000 0.950 145 T HN -0.298 nan 8.240 nan 0.000 0.441 146 V N 4.274 124.216 119.914 0.047 0.000 2.439 146 V HA 0.492 4.612 4.120 0.000 0.000 0.282 146 V C 0.226 176.366 176.094 0.076 0.000 1.039 146 V CA -0.809 61.537 62.300 0.078 0.000 0.913 146 V CB 0.916 32.758 31.823 0.031 0.000 0.983 146 V HN 0.737 nan 8.190 nan 0.000 0.460 147 R N 3.491 124.061 120.500 0.116 0.000 2.534 147 R HA 0.763 5.103 4.340 0.000 0.000 0.301 147 R C -1.606 174.774 176.300 0.134 0.000 0.961 147 R CA -0.752 55.404 56.100 0.094 0.000 0.871 147 R CB 2.291 32.635 30.300 0.073 0.000 1.170 147 R HN 0.465 nan 8.270 nan 0.000 0.446 148 V N 3.519 123.493 119.914 0.099 0.000 2.409 148 V HA 0.176 4.296 4.120 0.000 0.000 0.291 148 V C 0.144 176.285 176.094 0.079 0.000 1.020 148 V CA -0.920 61.448 62.300 0.114 0.000 0.848 148 V CB 1.442 33.311 31.823 0.076 0.000 0.990 148 V HN 0.870 nan 8.190 nan 0.000 0.430 149 N N 4.004 122.753 118.700 0.082 0.000 2.725 149 N HA -0.224 4.516 4.740 0.000 0.000 0.249 149 N C 1.186 176.720 175.510 0.039 0.000 1.103 149 N CA 1.534 54.615 53.050 0.052 0.000 0.707 149 N CB -1.071 37.441 38.487 0.043 0.000 1.043 149 N HN 1.525 nan 8.380 nan 0.000 0.553 150 G N -2.647 106.178 108.800 0.042 0.000 2.225 150 G HA2 -0.240 3.720 3.960 0.000 0.000 0.254 150 G HA3 -0.240 3.720 3.960 0.000 0.000 0.254 150 G C 0.139 175.056 174.900 0.030 0.000 0.988 150 G CA 1.351 46.469 45.100 0.031 0.000 0.625 150 G HN 1.030 nan 8.290 nan 0.000 0.527 151 K N 0.145 120.564 120.400 0.033 0.000 2.213 151 K HA 0.965 5.285 4.320 0.000 0.000 0.270 151 K C 0.503 177.121 176.600 0.031 0.000 1.002 151 K CA 0.672 56.975 56.287 0.027 0.000 0.868 151 K CB 1.193 33.706 32.500 0.022 0.000 1.093 151 K HN 1.956 nan 8.250 nan 0.000 0.454 152 A N 1.234 124.070 122.820 0.026 0.000 2.507 152 A HA 0.533 4.853 4.320 0.000 0.000 0.235 152 A C 0.199 177.794 177.584 0.019 0.000 1.070 152 A CA 0.094 52.147 52.037 0.025 0.000 0.768 152 A CB 0.427 19.438 19.000 0.019 0.000 1.011 152 A HN 1.280 nan 8.150 nan 0.000 0.502 153 V N 1.118 121.042 119.914 0.015 0.000 3.159 153 V HA 0.348 4.468 4.120 0.000 0.000 0.308 153 V C -0.895 175.198 176.094 -0.003 0.000 1.190 153 V CA -0.738 61.566 62.300 0.006 0.000 1.037 153 V CB 2.180 34.006 31.823 0.006 0.000 1.060 153 V HN 1.064 nan 8.190 nan 0.000 0.437 154 D N 3.734 124.129 120.400 -0.009 0.000 2.390 154 D HA 0.290 4.931 4.640 0.000 0.000 0.249 154 D C -2.174 174.108 176.300 -0.028 0.000 1.144 154 D CA -0.949 53.042 54.000 -0.015 0.000 0.880 154 D CB 1.504 42.295 40.800 -0.014 0.000 1.182 154 D HN 0.261 nan 8.370 nan 0.000 0.451 158 V N 0.287 120.145 119.914 -0.094 0.000 3.087 158 V HA 0.608 4.728 4.120 0.000 0.000 0.306 158 V C -1.406 174.572 176.094 -0.194 0.000 1.187 158 V CA -0.838 61.378 62.300 -0.140 0.000 0.999 158 V CB 2.467 34.186 31.823 -0.174 0.000 1.049 158 V HN 0.278 nan 8.190 nan 0.000 0.431 159 C N 6.830 125.987 119.300 -0.239 0.000 2.381 159 C HA 0.722 5.182 4.460 0.000 0.000 0.328 159 C C -0.772 173.869 174.990 -0.582 0.000 1.190 159 C CA -0.504 58.263 59.018 -0.418 0.000 1.369 159 C CB -0.341 27.108 27.740 -0.486 0.000 2.029 159 C HN 0.771 nan 8.230 nan 0.000 0.448 160 I N 5.747 125.963 120.570 -0.591 0.000 2.404 160 I HA 0.496 4.666 4.170 0.000 0.000 0.293 160 I C -0.721 175.101 176.117 -0.493 0.000 0.992 160 I CA -0.260 60.751 61.300 -0.483 0.000 1.149 160 I CB 1.358 39.142 38.000 -0.359 0.000 1.315 160 I HN 0.510 nan 8.210 nan 0.000 0.446 161 F N 5.306 125.131 119.950 -0.208 0.000 2.443 161 F HA 0.518 5.045 4.527 0.000 0.000 0.335 161 F C 0.013 175.782 175.800 -0.052 0.000 1.104 161 F CA -0.829 57.075 58.000 -0.161 0.000 1.013 161 F CB 1.661 40.542 39.000 -0.199 0.000 1.136 161 F HN -0.016 nan 8.300 nan 0.000 0.470 162 V N 2.896 122.890 119.914 0.133 0.000 2.435 162 V HA 0.588 4.708 4.120 0.000 0.000 0.290 162 V C 0.593 176.730 176.094 0.071 0.000 1.030 162 V CA -0.589 61.769 62.300 0.096 0.000 0.881 162 V CB 1.178 33.032 31.823 0.051 0.000 0.983 162 V HN 0.949 nan 8.190 nan 0.000 0.445 163 G N 3.236 112.065 108.800 0.049 0.000 2.624 163 G HA2 0.286 4.246 3.960 0.000 0.000 0.217 163 G HA3 0.286 4.246 3.960 0.000 0.000 0.217 163 G C 0.827 175.683 174.900 -0.074 0.000 1.506 163 G CA 0.143 45.228 45.100 -0.024 0.000 1.072 163 G HN 0.861 nan 8.290 nan 0.000 0.568 164 I N -2.526 117.917 120.570 -0.212 0.000 3.968 164 I HA 0.384 4.554 4.170 0.000 0.000 0.328 164 I C 0.593 176.617 176.117 -0.155 0.000 1.290 164 I CA 0.007 61.180 61.300 -0.211 0.000 1.163 164 I CB -0.163 37.681 38.000 -0.261 0.000 1.024 164 I HN 0.557 nan 8.210 nan 0.000 0.413 165 H N -0.819 118.294 119.070 0.071 0.000 3.365 165 H HA 0.563 5.119 4.556 0.000 0.000 0.287 165 H C 0.576 176.001 175.328 0.162 0.000 1.597 165 H CA -0.414 55.714 56.048 0.134 0.000 1.192 165 H CB 0.089 29.937 29.762 0.143 0.000 1.829 165 H HN -0.232 nan 8.280 nan 0.000 0.739 166 G N -1.285 107.837 108.800 0.536 0.000 3.189 166 G HA2 0.503 4.463 3.960 0.000 0.000 0.225 166 G HA3 0.503 4.463 3.960 0.000 0.000 0.225 166 G C 0.406 175.346 174.900 0.066 0.000 1.159 166 G CA 0.206 45.404 45.100 0.163 0.000 0.763 166 G HN 1.287 nan 8.290 nan 0.000 0.549 167 G N -0.584 108.404 108.800 0.314 0.000 2.911 167 G HA2 -0.156 3.804 3.960 0.000 0.000 0.686 167 G HA3 -0.156 3.804 3.960 0.000 0.000 0.686 167 G C 0.569 175.459 174.900 -0.017 0.000 1.136 167 G CA -0.421 44.792 45.100 0.189 0.000 0.764 167 G HN 0.263 nan 8.290 nan 0.000 0.626 168 L N 1.443 122.690 121.223 0.041 0.000 2.191 168 L HA -0.046 4.294 4.340 0.000 0.000 0.212 168 L C 3.004 179.897 176.870 0.038 0.000 1.103 168 L CA 1.128 55.958 54.840 -0.017 0.000 0.769 168 L CB -0.337 41.752 42.059 0.049 0.000 0.908 168 L HN 0.627 nan 8.230 nan 0.000 0.438 169 L N -0.993 120.336 121.223 0.177 0.000 2.201 169 L HA -0.173 4.167 4.340 0.000 0.000 0.212 169 L C 2.467 179.327 176.870 -0.016 0.000 1.105 169 L CA 1.103 56.035 54.840 0.153 0.000 0.775 169 L CB -0.638 41.532 42.059 0.185 0.000 0.913 169 L HN 0.263 nan 8.230 nan 0.000 0.440 170 T N -2.253 112.218 114.554 -0.139 0.000 2.781 170 T HA -0.078 4.272 4.350 0.000 0.000 0.252 170 T C 1.846 176.396 174.700 -0.251 0.000 1.039 170 T CA 0.804 62.756 62.100 -0.247 0.000 1.147 170 T CB -0.094 68.526 68.868 -0.414 0.000 0.865 170 T HN 0.308 nan 8.240 nan 0.000 0.423 171 H N 0.892 119.873 119.070 -0.148 0.000 2.395 171 H HA 0.310 4.866 4.556 0.000 0.000 0.299 171 H C 1.883 177.055 175.328 -0.259 0.000 1.070 171 H CA 1.162 57.090 56.048 -0.201 0.000 1.356 171 H CB -0.219 29.380 29.762 -0.272 0.000 1.401 171 H HN 0.346 nan 8.280 nan 0.000 0.524 172 A N 0.519 123.179 122.820 -0.267 0.000 2.500 172 A HA 0.143 4.463 4.320 0.000 0.000 0.267 172 A C 2.214 179.355 177.584 -0.738 0.000 1.290 172 A CA 0.551 52.247 52.037 -0.569 0.000 0.928 172 A CB -0.085 18.396 19.000 -0.864 0.000 1.066 172 A HN 0.310 nan 8.150 nan 0.000 0.516 173 S N 0.293 115.785 115.700 -0.347 0.000 2.356 173 S HA -0.236 4.235 4.470 0.000 0.000 0.223 173 S C 1.797 176.333 174.600 -0.107 0.000 1.032 173 S CA 1.817 59.917 58.200 -0.168 0.000 1.005 173 S CB -0.305 62.866 63.200 -0.047 0.000 0.867 173 S HN 0.656 nan 8.310 nan 0.000 0.449 174 E N -0.151 119.987 120.200 -0.104 0.000 2.118 174 E HA -0.158 4.192 4.350 0.000 0.000 0.195 174 E C 2.123 178.697 176.600 -0.044 0.000 0.992 174 E CA 1.638 58.008 56.400 -0.051 0.000 0.804 174 E CB -0.334 29.337 29.700 -0.049 0.000 0.741 174 E HN 0.816 nan 8.360 nan 0.000 0.458 175 T N -1.410 113.072 114.554 -0.121 0.000 2.942 175 T HA -0.076 4.274 4.350 0.000 0.000 0.265 175 T C 1.558 176.316 174.700 0.098 0.000 1.062 175 T CA 0.585 62.655 62.100 -0.049 0.000 1.139 175 T CB -0.314 68.502 68.868 -0.087 0.000 0.883 175 T HN 0.060 nan 8.240 nan 0.000 0.468 176 F N 2.390 122.358 119.950 0.030 0.000 2.234 176 F HA 0.101 4.628 4.527 0.000 0.000 0.299 176 F C 2.822 178.640 175.800 0.030 0.000 1.087 176 F CA 0.692 58.714 58.000 0.038 0.000 1.340 176 F CB -1.604 37.430 39.000 0.056 0.000 1.031 176 F HN 0.225 nan 8.300 nan 0.000 0.500 177 T N -0.513 114.161 114.554 0.201 0.000 2.701 177 T HA -0.223 4.127 4.350 0.000 0.000 0.263 177 T C 1.627 176.381 174.700 0.091 0.000 1.040 177 T CA 1.732 63.904 62.100 0.120 0.000 1.147 177 T CB -0.520 68.392 68.868 0.074 0.000 0.865 177 T HN 0.217 nan 8.240 nan 0.000 0.426 178 D N 1.340 121.786 120.400 0.076 0.000 2.133 178 D HA -0.114 4.526 4.640 0.000 0.000 0.195 178 D C 2.161 178.503 176.300 0.070 0.000 0.997 178 D CA 1.414 55.449 54.000 0.059 0.000 0.840 178 D CB -0.321 40.505 40.800 0.043 0.000 0.947 178 D HN 0.360 nan 8.370 nan 0.000 0.452 179 A N 0.078 122.960 122.820 0.104 0.000 1.898 179 A HA -0.139 4.181 4.320 0.000 0.000 0.216 179 A C 2.335 179.961 177.584 0.070 0.000 1.181 179 A CA 1.499 53.594 52.037 0.097 0.000 0.620 179 A CB -0.588 18.497 19.000 0.141 0.000 0.819 179 A HN 0.244 nan 8.150 nan 0.000 0.442 180 R N -0.291 120.254 120.500 0.074 0.000 2.093 180 R HA -0.022 4.318 4.340 0.000 0.000 0.224 180 R C 1.790 178.114 176.300 0.040 0.000 1.101 180 R CA 1.307 57.435 56.100 0.048 0.000 0.979 180 R CB -0.378 29.951 30.300 0.047 0.000 0.877 180 R HN 0.698 nan 8.270 nan 0.000 0.441 181 N N 0.388 119.115 118.700 0.045 0.000 2.244 181 N HA -0.142 4.598 4.740 0.000 0.000 0.183 181 N C 1.878 177.405 175.510 0.029 0.000 1.016 181 N CA 0.582 53.653 53.050 0.034 0.000 0.866 181 N CB 0.038 38.545 38.487 0.034 0.000 0.980 181 N HN 0.164 nan 8.380 nan 0.000 0.430 182 L N 0.680 121.922 121.223 0.031 0.000 2.083 182 L HA -0.164 4.176 4.340 0.000 0.000 0.209 182 L C 2.039 178.923 176.870 0.023 0.000 1.083 182 L CA 0.877 55.733 54.840 0.027 0.000 0.752 182 L CB -0.065 42.011 42.059 0.030 0.000 0.899 182 L HN 0.043 nan 8.230 nan 0.000 0.433 183 V N -0.554 119.374 119.914 0.023 0.000 2.358 183 V HA -0.259 3.861 4.120 0.000 0.000 0.246 183 V C 2.498 178.602 176.094 0.016 0.000 1.047 183 V CA 1.691 64.002 62.300 0.019 0.000 1.035 183 V CB -0.631 31.202 31.823 0.017 0.000 0.658 183 V HN 0.421 nan 8.190 nan 0.000 0.452 184 R N 0.227 120.738 120.500 0.017 0.000 2.092 184 R HA -0.057 4.283 4.340 0.000 0.000 0.231 184 R C 2.474 178.784 176.300 0.015 0.000 1.119 184 R CA 1.323 57.432 56.100 0.016 0.000 0.970 184 R CB -0.594 29.716 30.300 0.017 0.000 0.864 184 R HN 0.524 nan 8.270 nan 0.000 0.440 185 A N 1.454 124.284 122.820 0.016 0.000 1.883 185 A HA -0.167 4.153 4.320 0.000 0.000 0.217 185 A C 2.372 179.965 177.584 0.014 0.000 1.186 185 A CA 1.866 53.912 52.037 0.015 0.000 0.624 185 A CB -0.693 18.317 19.000 0.016 0.000 0.822 185 A HN 0.401 nan 8.150 nan 0.000 0.444 186 A N -0.519 122.309 122.820 0.014 0.000 2.015 186 A HA 0.245 4.565 4.320 0.000 0.000 0.219 186 A C 2.428 180.018 177.584 0.011 0.000 1.163 186 A CA 1.832 53.876 52.037 0.012 0.000 0.646 186 A CB -0.805 18.202 19.000 0.012 0.000 0.806 186 A HN 0.981 nan 8.150 nan 0.000 0.448 187 A N 0.017 122.844 122.820 0.011 0.000 1.855 187 A HA -0.115 4.205 4.320 0.000 0.000 0.215 187 A C 2.237 179.827 177.584 0.011 0.000 1.191 187 A CA 1.442 53.486 52.037 0.011 0.000 0.613 187 A CB -0.455 18.551 19.000 0.011 0.000 0.829 187 A HN 0.516 nan 8.150 nan 0.000 0.442 188 R N -0.738 119.769 120.500 0.012 0.000 2.080 188 R HA -0.109 4.231 4.340 0.000 0.000 0.236 188 R C 2.024 178.331 176.300 0.012 0.000 1.137 188 R CA 1.700 57.807 56.100 0.013 0.000 0.943 188 R CB -0.632 29.677 30.300 0.014 0.000 0.846 188 R HN 0.362 nan 8.270 nan 0.000 0.431 189 V N 0.822 120.743 119.914 0.011 0.000 2.515 189 V HA -0.186 3.934 4.120 0.000 0.000 0.250 189 V C 2.332 178.431 176.094 0.008 0.000 1.058 189 V CA 1.714 64.020 62.300 0.010 0.000 1.064 189 V CB -0.534 31.295 31.823 0.010 0.000 0.675 189 V HN 0.433 nan 8.190 nan 0.000 0.461 190 A N -0.920 121.905 122.820 0.008 0.000 1.902 190 A HA -0.281 4.039 4.320 0.000 0.000 0.217 190 A C 2.186 179.774 177.584 0.006 0.000 1.181 190 A CA 1.997 54.038 52.037 0.007 0.000 0.623 190 A CB -0.348 18.656 19.000 0.007 0.000 0.818 190 A HN 0.598 nan 8.150 nan 0.000 0.443 191 Q N -1.194 118.610 119.800 0.007 0.000 2.297 191 Q HA 0.089 4.429 4.340 0.000 0.000 0.203 191 Q C -0.116 175.888 176.000 0.007 0.000 0.931 191 Q CA 0.336 56.143 55.803 0.007 0.000 0.885 191 Q CB 0.278 29.021 28.738 0.009 0.000 0.991 191 Q HN 0.561 nan 8.270 nan 0.000 0.498 192 N N 1.010 119.715 118.700 0.008 0.000 2.918 192 N HA 0.155 4.896 4.740 0.000 0.000 0.270 192 N C -2.273 173.241 175.510 0.007 0.000 1.536 192 N CA -0.950 52.104 53.050 0.008 0.000 0.877 192 N CB 1.456 39.951 38.487 0.012 0.000 1.190 192 N HN 0.080 nan 8.380 nan 0.000 0.492 193 P HA -0.063 nan 4.420 nan 0.000 0.220 193 P C 0.239 177.542 177.300 0.005 0.000 1.148 193 P CA 0.798 63.900 63.100 0.003 0.000 0.803 193 P CB 0.373 32.072 31.700 -0.001 0.000 0.782 194 A N -0.161 122.659 122.820 0.001 0.000 2.279 194 A HA 0.546 4.866 4.320 0.000 0.000 0.306 194 A C 1.515 179.109 177.584 0.016 0.000 1.300 194 A CA 0.076 52.116 52.037 0.006 0.000 0.925 194 A CB 0.396 19.388 19.000 -0.013 0.000 1.152 194 A HN 0.112 nan 8.150 nan 0.000 0.544 195 A N 2.770 125.606 122.820 0.026 0.000 1.969 195 A HA 0.227 4.548 4.320 0.000 0.000 0.218 195 A C 0.737 178.341 177.584 0.033 0.000 1.169 195 A CA 1.080 53.134 52.037 0.027 0.000 0.635 195 A CB -0.192 18.824 19.000 0.027 0.000 0.810 195 A HN 0.951 nan 8.150 nan 0.000 0.445 196 L N 0.665 121.918 121.223 0.051 0.000 2.381 196 L HA 0.490 4.830 4.340 0.000 0.000 0.274 196 L C -1.318 175.599 176.870 0.078 0.000 0.988 196 L CA -0.551 54.327 54.840 0.063 0.000 0.824 196 L CB 1.722 43.826 42.059 0.075 0.000 1.263 196 L HN 0.088 nan 8.230 nan 0.000 0.410 197 I N 3.967 124.565 120.570 0.047 0.000 2.359 197 I HA 0.373 4.543 4.170 0.000 0.000 0.294 197 I C 0.031 176.178 176.117 0.050 0.000 0.987 197 I CA -0.272 61.042 61.300 0.023 0.000 1.225 197 I CB 1.517 39.491 38.000 -0.043 0.000 1.366 197 I HN 0.683 nan 8.210 nan 0.000 0.466 198 E N 6.184 126.442 120.200 0.097 0.000 2.166 198 E HA 0.448 4.798 4.350 0.000 0.000 0.275 198 E C -1.693 174.927 176.600 0.033 0.000 0.941 198 E CA -0.759 55.696 56.400 0.092 0.000 0.784 198 E CB 1.805 31.623 29.700 0.195 0.000 1.115 198 E HN 0.385 nan 8.360 nan 0.000 0.399 199 L N 4.936 126.163 121.223 0.006 0.000 2.262 199 L HA 0.409 4.749 4.340 0.000 0.000 0.288 199 L C -0.103 176.775 176.870 0.013 0.000 1.035 199 L CA -0.057 54.783 54.840 -0.001 0.000 0.820 199 L CB 1.077 43.143 42.059 0.011 0.000 1.204 199 L HN 0.447 nan 8.230 nan 0.000 0.424 200 R N 2.791 123.306 120.500 0.025 0.000 2.437 200 R HA 0.398 4.738 4.340 0.000 0.000 0.310 200 R C -0.899 175.404 176.300 0.006 0.000 0.955 200 R CA -0.775 55.318 56.100 -0.013 0.000 0.851 200 R CB 1.263 31.504 30.300 -0.098 0.000 1.161 200 R HN 0.437 nan 8.270 nan 0.000 0.446 201 Q N 1.482 121.281 119.800 -0.003 0.000 2.261 201 Q HA 0.112 4.452 4.340 0.000 0.000 0.252 201 Q C 0.064 176.064 176.000 -0.001 0.000 0.915 201 Q CA 0.324 56.130 55.803 0.004 0.000 0.915 201 Q CB 2.062 30.804 28.738 0.006 0.000 1.204 201 Q HN 0.724 nan 8.270 nan 0.000 0.421 202 T N 2.094 116.652 114.554 0.007 0.000 3.085 202 T HA 0.214 4.564 4.350 0.000 0.000 0.264 202 T C -0.445 174.259 174.700 0.006 0.000 1.019 202 T CA -0.056 62.048 62.100 0.007 0.000 0.910 202 T CB 0.142 69.022 68.868 0.020 0.000 1.059 202 T HN 0.328 nan 8.240 nan 0.000 0.542 203 N N -0.139 118.565 118.700 0.006 0.000 2.262 203 N HA 0.459 5.199 4.740 0.000 0.000 0.295 203 N C 0.605 176.119 175.510 0.007 0.000 1.161 203 N CA 0.005 53.059 53.050 0.007 0.000 0.767 203 N CB 1.125 39.618 38.487 0.010 0.000 1.499 203 N HN 0.082 nan 8.380 nan 0.000 0.476 204 N N 0.318 119.022 118.700 0.007 0.000 2.521 204 N HA 0.166 4.907 4.740 0.000 0.000 0.188 204 N C 0.638 176.154 175.510 0.010 0.000 1.146 204 N CA 0.539 53.593 53.050 0.007 0.000 0.893 204 N CB -0.369 38.121 38.487 0.006 0.000 0.975 204 N HN 0.837 nan 8.380 nan 0.000 0.451 205 A N -0.333 122.495 122.820 0.012 0.000 2.608 205 A HA 0.421 4.741 4.320 0.000 0.000 0.239 205 A C 0.947 178.541 177.584 0.017 0.000 1.018 205 A CA 0.786 52.832 52.037 0.016 0.000 0.766 205 A CB -0.943 18.069 19.000 0.020 0.000 0.928 205 A HN 1.174 nan 8.150 nan 0.000 0.512 206 Q N 1.570 121.380 119.800 0.017 0.000 2.296 206 Q HA 0.560 4.900 4.340 0.000 0.000 0.262 206 Q C -0.676 175.336 176.000 0.021 0.000 0.981 206 Q CA 0.198 56.011 55.803 0.017 0.000 0.905 206 Q CB 0.193 28.940 28.738 0.015 0.000 1.186 206 Q HN 0.837 nan 8.270 nan 0.000 0.399 207 L N 2.013 123.249 121.223 0.021 0.000 2.438 207 L HA 0.476 4.816 4.340 0.000 0.000 0.270 207 L C 0.408 177.292 176.870 0.022 0.000 0.972 207 L CA -0.914 53.941 54.840 0.026 0.000 0.831 207 L CB 2.532 44.610 42.059 0.030 0.000 1.273 207 L HN 0.795 nan 8.230 nan 0.000 0.405 208 S N 1.599 117.313 115.700 0.023 0.000 2.576 208 S HA 0.222 4.693 4.470 0.000 0.000 0.272 208 S C -1.937 172.676 174.600 0.022 0.000 1.352 208 S CA -0.891 57.320 58.200 0.020 0.000 1.021 208 S CB 0.408 63.620 63.200 0.019 0.000 0.887 208 S HN 0.446 nan 8.310 nan 0.000 0.542 209 P HA -0.097 nan 4.420 nan 0.000 0.216 209 P C 0.839 178.153 177.300 0.024 0.000 1.150 209 P CA 1.143 64.255 63.100 0.021 0.000 0.837 209 P CB -0.022 31.688 31.700 0.016 0.000 0.786 210 D N -0.627 119.786 120.400 0.022 0.000 2.117 210 D HA -0.153 4.487 4.640 0.000 0.000 0.197 210 D C 1.525 177.842 176.300 0.028 0.000 0.987 210 D CA 1.092 55.105 54.000 0.022 0.000 0.829 210 D CB -0.669 40.141 40.800 0.017 0.000 0.961 210 D HN 0.130 nan 8.370 nan 0.000 0.460 211 D N 0.304 120.723 120.400 0.031 0.000 2.116 211 D HA -0.126 4.514 4.640 0.000 0.000 0.193 211 D C 2.304 178.636 176.300 0.052 0.000 0.998 211 D CA 0.581 54.606 54.000 0.042 0.000 0.836 211 D CB -0.287 40.538 40.800 0.041 0.000 0.951 211 D HN 0.067 nan 8.370 nan 0.000 0.449 212 V N 0.800 120.742 119.914 0.047 0.000 2.270 212 V HA -0.240 3.880 4.120 0.000 0.000 0.245 212 V C 2.153 178.282 176.094 0.058 0.000 1.043 212 V CA 1.904 64.236 62.300 0.054 0.000 1.014 212 V CB -0.567 31.282 31.823 0.043 0.000 0.645 212 V HN 0.111 nan 8.190 nan 0.000 0.447 213 D N -0.112 120.314 120.400 0.045 0.000 2.149 213 D HA -0.249 4.391 4.640 0.000 0.000 0.194 213 D C 2.316 178.643 176.300 0.045 0.000 1.001 213 D CA 1.746 55.771 54.000 0.041 0.000 0.849 213 D CB -0.126 40.692 40.800 0.030 0.000 0.939 213 D HN 0.260 nan 8.370 nan 0.000 0.449 214 R N -0.287 120.239 120.500 0.043 0.000 2.083 214 R HA -0.089 4.251 4.340 0.000 0.000 0.237 214 R C 2.543 178.872 176.300 0.049 0.000 1.137 214 R CA 1.804 57.927 56.100 0.039 0.000 0.951 214 R CB -0.405 29.918 30.300 0.038 0.000 0.851 214 R HN 0.486 nan 8.270 nan 0.000 0.434 215 I N -2.420 118.197 120.570 0.078 0.000 2.617 215 I HA -0.092 4.078 4.170 0.000 0.000 0.256 215 I C 1.843 178.041 176.117 0.136 0.000 1.167 215 I CA 1.184 62.541 61.300 0.095 0.000 1.469 215 I CB -0.343 37.746 38.000 0.149 0.000 1.098 215 I HN 0.081 nan 8.210 nan 0.000 0.436 216 I N 2.163 122.814 120.570 0.135 0.000 2.226 216 I HA -0.243 3.928 4.170 0.000 0.000 0.245 216 I C 2.155 178.345 176.117 0.123 0.000 1.100 216 I CA 1.482 62.874 61.300 0.153 0.000 1.374 216 I CB -0.612 37.447 38.000 0.098 0.000 1.057 216 I HN 0.336 nan 8.210 nan 0.000 0.413 217 N N 1.217 119.959 118.700 0.071 0.000 2.142 217 N HA -0.105 4.635 4.740 0.000 0.000 0.186 217 N C 1.894 177.417 175.510 0.021 0.000 1.023 217 N CA 1.488 54.565 53.050 0.044 0.000 0.852 217 N CB -0.765 37.738 38.487 0.026 0.000 0.998 217 N HN 0.368 nan 8.380 nan 0.000 0.424 218 G N -0.460 108.326 108.800 -0.023 0.000 2.422 218 G HA2 -0.248 3.712 3.960 0.000 0.000 0.218 218 G HA3 -0.248 3.712 3.960 0.000 0.000 0.218 218 G C 1.196 176.002 174.900 -0.156 0.000 1.146 218 G CA 0.557 45.591 45.100 -0.109 0.000 0.769 218 G HN 0.278 nan 8.290 nan 0.000 0.547 219 Y N -0.059 120.270 120.300 0.047 0.000 2.263 219 Y HA 0.030 4.580 4.550 0.000 0.000 0.292 219 Y C 2.919 178.836 175.900 0.029 0.000 1.130 219 Y CA 0.338 58.460 58.100 0.037 0.000 1.179 219 Y CB -0.668 37.811 38.460 0.032 0.000 0.998 219 Y HN 0.069 nan 8.280 nan 0.000 0.532 220 V N -0.343 119.672 119.914 0.167 0.000 2.407 220 V HA -0.323 3.797 4.120 0.000 0.000 0.248 220 V C 2.363 178.501 176.094 0.072 0.000 1.055 220 V CA 1.789 64.153 62.300 0.105 0.000 1.049 220 V CB -0.915 30.954 31.823 0.076 0.000 0.662 220 V HN 0.448 nan 8.190 nan 0.000 0.455 221 A N -0.492 122.357 122.820 0.049 0.000 1.898 221 A HA -0.083 4.237 4.320 0.000 0.000 0.216 221 A C 2.408 180.014 177.584 0.037 0.000 1.181 221 A CA 2.004 54.058 52.037 0.028 0.000 0.620 221 A CB -0.836 18.166 19.000 0.004 0.000 0.819 221 A HN 0.648 nan 8.150 nan 0.000 0.442 222 A N -0.260 122.591 122.820 0.052 0.000 1.877 222 A HA -0.184 4.136 4.320 0.000 0.000 0.216 222 A C 2.248 179.877 177.584 0.076 0.000 1.186 222 A CA 1.656 53.735 52.037 0.069 0.000 0.620 222 A CB -0.498 18.575 19.000 0.121 0.000 0.822 222 A HN 0.517 nan 8.150 nan 0.000 0.443 223 R N -1.195 119.361 120.500 0.093 0.000 2.152 223 R HA -0.116 4.224 4.340 0.000 0.000 0.232 223 R C 2.422 178.751 176.300 0.048 0.000 1.117 223 R CA 1.320 57.463 56.100 0.071 0.000 0.981 223 R CB -0.275 30.070 30.300 0.074 0.000 0.870 223 R HN 0.525 nan 8.270 nan 0.000 0.451 224 R N 0.432 120.959 120.500 0.044 0.000 2.313 224 R HA 0.079 4.419 4.340 0.000 0.000 0.199 224 R C 1.428 177.744 176.300 0.027 0.000 0.958 224 R CA 0.965 57.083 56.100 0.031 0.000 1.047 224 R CB -0.874 29.443 30.300 0.027 0.000 0.955 224 R HN 0.474 nan 8.270 nan 0.000 0.481 225 G N -3.038 105.780 108.800 0.030 0.000 2.176 225 G HA2 0.012 3.972 3.960 0.000 0.000 0.253 225 G HA3 0.012 3.972 3.960 0.000 0.000 0.253 225 G C 0.682 175.594 174.900 0.019 0.000 0.979 225 G CA 0.926 46.041 45.100 0.025 0.000 0.641 225 G HN 1.277 nan 8.290 nan 0.000 0.530 226 R N 0.307 120.817 120.500 0.018 0.000 2.738 226 R HA 0.598 4.938 4.340 0.000 0.000 0.268 226 R C 1.304 177.609 176.300 0.009 0.000 1.062 226 R CA 0.630 56.736 56.100 0.010 0.000 1.158 226 R CB -0.398 29.905 30.300 0.006 0.000 1.046 226 R HN 1.071 nan 8.270 nan 0.000 0.493 227 N N -0.459 118.243 118.700 0.003 0.000 2.714 227 N HA -0.239 4.501 4.740 0.000 0.000 0.250 227 N C 0.232 175.747 175.510 0.009 0.000 1.117 227 N CA 1.939 54.989 53.050 0.001 0.000 0.719 227 N CB -1.366 37.117 38.487 -0.008 0.000 1.081 227 N HN 1.615 nan 8.380 nan 0.000 0.557 228 S N -1.941 113.766 115.700 0.012 0.000 3.587 228 S HA -0.204 4.266 4.470 0.000 0.000 0.337 228 S C 1.134 175.748 174.600 0.024 0.000 1.119 228 S CA 2.016 60.226 58.200 0.016 0.000 0.976 228 S CB -1.592 61.615 63.200 0.012 0.000 0.922 228 S HN 2.041 nan 8.310 nan 0.000 0.503 229 G N -1.946 106.872 108.800 0.031 0.000 2.143 229 G HA2 -0.230 3.730 3.960 0.000 0.000 0.249 229 G HA3 -0.230 3.730 3.960 0.000 0.000 0.249 229 G C 0.111 175.048 174.900 0.062 0.000 0.981 229 G CA 0.111 45.239 45.100 0.047 0.000 0.665 229 G HN 1.538 nan 8.290 nan 0.000 0.528 230 V N 0.368 120.309 119.914 0.046 0.000 2.481 230 V HA 0.828 4.948 4.120 0.000 0.000 0.286 230 V C 0.898 177.004 176.094 0.021 0.000 1.042 230 V CA 0.313 62.643 62.300 0.051 0.000 0.928 230 V CB 1.559 33.404 31.823 0.036 0.000 0.986 230 V HN 0.880 nan 8.190 nan 0.000 0.462 231 G N 2.555 111.371 108.800 0.027 0.000 2.680 231 G HA2 0.710 4.670 3.960 0.000 0.000 0.290 231 G HA3 0.710 4.670 3.960 0.000 0.000 0.290 231 G C -1.958 172.860 174.900 -0.137 0.000 1.355 231 G CA -0.548 44.396 45.100 -0.260 0.000 0.903 231 G HN 0.474 nan 8.290 nan 0.000 0.474 232 F N 0.589 120.253 119.950 -0.476 0.000 2.520 232 F HA 0.724 5.251 4.527 0.000 0.000 0.322 232 F C -0.207 175.566 175.800 -0.046 0.000 1.103 232 F CA -0.760 57.143 58.000 -0.162 0.000 0.926 232 F CB 2.561 41.486 39.000 -0.124 0.000 1.154 232 F HN 0.330 nan 8.300 nan 0.000 0.453 233 S N 3.834 119.087 115.700 -0.745 0.000 2.566 233 S HA 0.370 4.841 4.470 0.000 0.000 0.324 233 S C -0.395 173.693 174.600 -0.852 0.000 1.081 233 S CA -0.667 57.263 58.200 -0.449 0.000 1.105 233 S CB 0.947 64.050 63.200 -0.162 0.000 0.981 233 S HN 0.848 nan 8.310 nan 0.000 0.464 234 S N 3.156 118.597 115.700 -0.431 0.000 2.606 234 S HA 0.297 4.767 4.470 0.000 0.000 0.257 234 S C 0.570 175.109 174.600 -0.101 0.000 1.327 234 S CA -0.441 57.681 58.200 -0.130 0.000 0.984 234 S CB 0.652 63.913 63.200 0.102 0.000 0.941 234 S HN 0.593 nan 8.310 nan 0.000 0.576 235 S N -0.027 115.670 115.700 -0.004 0.000 2.531 235 S HA 0.473 4.943 4.470 0.000 0.000 0.279 235 S C 1.367 175.964 174.600 -0.005 0.000 1.305 235 S CA 0.437 58.633 58.200 -0.006 0.000 1.058 235 S CB -0.714 62.502 63.200 0.028 0.000 0.899 235 S HN 2.271 nan 8.310 nan 0.000 0.493 236 G N 2.994 111.787 108.800 -0.012 0.000 2.199 236 G HA2 -0.234 3.726 3.960 0.000 0.000 0.254 236 G HA3 -0.234 3.726 3.960 0.000 0.000 0.254 236 G C -0.096 174.805 174.900 0.002 0.000 0.982 236 G CA 0.361 45.461 45.100 -0.001 0.000 0.632 236 G HN 0.887 nan 8.290 nan 0.000 0.529 237 L N 1.080 122.296 121.223 -0.011 0.000 2.325 237 L HA 0.776 5.116 4.340 0.000 0.000 0.279 237 L C -0.019 176.850 176.870 -0.002 0.000 1.054 237 L CA -0.435 54.406 54.840 0.002 0.000 0.804 237 L CB 1.099 43.159 42.059 0.002 0.000 1.200 237 L HN 0.253 nan 8.230 nan 0.000 0.436 238 E N 3.216 123.440 120.200 0.039 0.000 2.292 238 E HA 0.405 4.755 4.350 0.000 0.000 0.272 238 E C -1.402 175.243 176.600 0.075 0.000 0.881 238 E CA -0.867 55.561 56.400 0.047 0.000 0.754 238 E CB 2.585 32.381 29.700 0.161 0.000 1.201 238 E HN 0.443 nan 8.360 nan 0.000 0.425 239 V N 1.022 120.887 119.914 -0.082 0.000 2.509 239 V HA 0.458 4.578 4.120 0.000 0.000 0.284 239 V C -0.733 175.262 176.094 -0.166 0.000 1.047 239 V CA -0.087 62.137 62.300 -0.126 0.000 0.952 239 V CB 0.974 32.588 31.823 -0.348 0.000 0.988 239 V HN 0.686 nan 8.190 nan 0.000 0.469 240 H N 3.160 122.140 119.070 -0.150 0.000 2.589 240 H HA 0.482 5.038 4.556 0.000 0.000 0.351 240 H C -0.941 174.209 175.328 -0.297 0.000 1.074 240 H CA -0.622 55.299 56.048 -0.211 0.000 1.203 240 H CB 2.307 31.966 29.762 -0.171 0.000 1.558 240 H HN 0.787 nan 8.280 nan 0.000 0.522 241 E N 1.994 122.030 120.200 -0.274 0.000 2.283 241 E HA 0.272 4.622 4.350 0.000 0.000 0.278 241 E C -0.757 175.579 176.600 -0.441 0.000 1.027 241 E CA -0.259 55.995 56.400 -0.244 0.000 0.843 241 E CB 1.278 30.876 29.700 -0.170 0.000 1.062 241 E HN 0.508 nan 8.360 nan 0.000 0.401 242 H N 1.172 120.246 119.070 0.008 0.000 2.961 242 H HA 0.242 4.798 4.556 0.000 0.000 0.371 242 H C -0.723 174.606 175.328 0.001 0.000 1.190 242 H CA -0.728 55.324 56.048 0.007 0.000 1.138 242 H CB 1.344 31.108 29.762 0.005 0.000 1.816 242 H HN 0.417 nan 8.280 nan 0.000 0.551 246 K N 2.025 122.431 120.400 0.009 0.000 2.263 246 K HA 0.233 4.553 4.320 0.000 0.000 0.282 246 K C 1.133 177.737 176.600 0.007 0.000 1.089 246 K CA 0.108 56.400 56.287 0.008 0.000 0.907 246 K CB 1.098 33.603 32.500 0.008 0.000 1.148 246 K HN 0.897 nan 8.250 nan 0.000 0.470 247 E N 1.806 122.010 120.200 0.006 0.000 2.106 247 E HA -0.190 4.160 4.350 0.000 0.000 0.192 247 E C 0.533 177.137 176.600 0.006 0.000 0.984 247 E CA 0.917 57.321 56.400 0.006 0.000 0.806 247 E CB 0.020 29.722 29.700 0.005 0.000 0.750 247 E HN 0.275 nan 8.360 nan 0.000 0.458 248 N N 1.199 119.903 118.700 0.006 0.000 2.166 248 N HA -0.108 4.632 4.740 0.000 0.000 0.186 248 N C 1.981 177.495 175.510 0.007 0.000 1.019 248 N CA 0.838 53.891 53.050 0.006 0.000 0.856 248 N CB -0.296 38.194 38.487 0.005 0.000 0.993 248 N HN 0.232 nan 8.380 nan 0.000 0.426 249 L N 0.694 121.921 121.223 0.007 0.000 2.042 249 L HA -0.113 4.227 4.340 0.000 0.000 0.210 249 L C 2.137 179.013 176.870 0.010 0.000 1.076 249 L CA 0.942 55.787 54.840 0.008 0.000 0.749 249 L CB -0.254 41.810 42.059 0.008 0.000 0.893 249 L HN 0.152 nan 8.230 nan 0.000 0.432 250 L N -0.870 120.359 121.223 0.010 0.000 2.141 250 L HA -0.231 4.109 4.340 0.000 0.000 0.209 250 L C 2.373 179.250 176.870 0.012 0.000 1.094 250 L CA 1.148 55.995 54.840 0.012 0.000 0.763 250 L CB -0.247 41.819 42.059 0.011 0.000 0.908 250 L HN 0.262 nan 8.230 nan 0.000 0.437 251 I N -0.650 119.926 120.570 0.010 0.000 2.193 251 I HA -0.208 3.962 4.170 0.000 0.000 0.240 251 I C 2.533 178.656 176.117 0.010 0.000 1.084 251 I CA 0.982 62.288 61.300 0.010 0.000 1.365 251 I CB -0.172 37.832 38.000 0.008 0.000 1.064 251 I HN 0.204 nan 8.210 nan 0.000 0.410 252 E N 0.772 120.978 120.200 0.009 0.000 2.150 252 E HA -0.142 4.208 4.350 0.000 0.000 0.193 252 E C 2.219 178.826 176.600 0.012 0.000 0.985 252 E CA 1.290 57.695 56.400 0.010 0.000 0.814 252 E CB -0.455 29.250 29.700 0.008 0.000 0.752 252 E HN 0.567 nan 8.360 nan 0.000 0.466 253 G N 1.174 109.982 108.800 0.013 0.000 2.408 253 G HA2 -0.273 3.687 3.960 0.000 0.000 0.217 253 G HA3 -0.273 3.687 3.960 0.000 0.000 0.217 253 G C 1.717 176.629 174.900 0.020 0.000 1.150 253 G CA 0.455 45.565 45.100 0.016 0.000 0.776 253 G HN 0.164 nan 8.290 nan 0.000 0.542 254 R N 0.051 120.563 120.500 0.020 0.000 2.073 254 R HA -0.101 4.239 4.340 0.000 0.000 0.234 254 R C 2.421 178.736 176.300 0.024 0.000 1.134 254 R CA 1.611 57.724 56.100 0.023 0.000 0.952 254 R CB -0.280 30.031 30.300 0.019 0.000 0.850 254 R HN 0.392 nan 8.270 nan 0.000 0.433 255 N N 0.019 118.731 118.700 0.020 0.000 2.142 255 N HA -0.098 4.642 4.740 0.000 0.000 0.186 255 N C 1.526 177.050 175.510 0.023 0.000 1.023 255 N CA 1.572 54.634 53.050 0.021 0.000 0.852 255 N CB -0.132 38.365 38.487 0.016 0.000 0.998 255 N HN 0.269 nan 8.380 nan 0.000 0.424 256 A N 0.409 123.241 122.820 0.020 0.000 1.908 256 A HA -0.066 4.254 4.320 0.000 0.000 0.218 256 A C 2.323 179.923 177.584 0.028 0.000 1.181 256 A CA 2.029 54.078 52.037 0.020 0.000 0.627 256 A CB -1.276 17.733 19.000 0.015 0.000 0.818 256 A HN 0.436 nan 8.150 nan 0.000 0.445 257 A N -0.222 122.618 122.820 0.034 0.000 1.902 257 A HA 0.143 4.463 4.320 0.000 0.000 0.217 257 A C 2.522 180.142 177.584 0.059 0.000 1.181 257 A CA 2.169 54.235 52.037 0.049 0.000 0.623 257 A CB -1.046 17.986 19.000 0.053 0.000 0.818 257 A HN 1.103 nan 8.150 nan 0.000 0.443 258 A N -0.574 122.276 122.820 0.050 0.000 1.877 258 A HA -0.036 4.284 4.320 0.000 0.000 0.216 258 A C 2.226 179.842 177.584 0.053 0.000 1.186 258 A CA 1.873 53.942 52.037 0.053 0.000 0.620 258 A CB -0.998 18.027 19.000 0.042 0.000 0.822 258 A HN 0.421 nan 8.150 nan 0.000 0.443 259 V N 0.448 120.387 119.914 0.040 0.000 2.407 259 V HA -0.224 3.896 4.120 0.000 0.000 0.248 259 V C 2.145 178.259 176.094 0.033 0.000 1.055 259 V CA 2.292 64.613 62.300 0.033 0.000 1.049 259 V CB -0.749 31.087 31.823 0.022 0.000 0.662 259 V HN 0.480 nan 8.190 nan 0.000 0.455 260 D N -0.210 120.211 120.400 0.035 0.000 2.178 260 D HA -0.097 4.543 4.640 0.000 0.000 0.202 260 D C 2.144 178.476 176.300 0.055 0.000 0.974 260 D CA 0.958 54.975 54.000 0.029 0.000 0.841 260 D CB -0.073 40.741 40.800 0.023 0.000 0.953 260 D HN 0.290 nan 8.370 nan 0.000 0.478 261 V N 1.232 121.206 119.914 0.100 0.000 2.343 261 V HA -0.233 3.888 4.120 0.000 0.000 0.247 261 V C 2.534 178.694 176.094 0.110 0.000 1.051 261 V CA 1.728 64.127 62.300 0.165 0.000 1.036 261 V CB -0.752 31.176 31.823 0.175 0.000 0.654 261 V HN 0.173 nan 8.190 nan 0.000 0.451 262 A N -0.053 122.811 122.820 0.073 0.000 1.908 262 A HA -0.264 4.056 4.320 0.000 0.000 0.218 262 A C 2.380 179.982 177.584 0.030 0.000 1.181 262 A CA 2.094 54.162 52.037 0.052 0.000 0.627 262 A CB -0.497 18.531 19.000 0.048 0.000 0.818 262 A HN 0.520 nan 8.150 nan 0.000 0.445 263 R N -0.232 120.280 120.500 0.019 0.000 2.066 263 R HA 0.104 4.444 4.340 0.000 0.000 0.232 263 R C 1.560 177.855 176.300 -0.009 0.000 1.131 263 R CA 0.595 56.692 56.100 -0.005 0.000 0.955 263 R CB -0.596 29.695 30.300 -0.014 0.000 0.851 263 R HN 0.530 nan 8.270 nan 0.000 0.432 267 V N 0.999 120.889 119.914 -0.040 0.000 2.914 267 V HA 0.688 4.808 4.120 0.000 0.000 0.314 267 V C -2.180 173.869 176.094 -0.074 0.000 1.084 267 V CA -1.668 60.580 62.300 -0.086 0.000 0.963 267 V CB 2.362 34.167 31.823 -0.030 0.000 1.025 267 V HN 0.011 nan 8.190 nan 0.000 0.432 268 P HA 0.305 nan 4.420 nan 0.000 0.278 268 P C 0.348 177.717 177.300 0.115 0.000 1.238 268 P CA -0.164 62.923 63.100 -0.021 0.000 0.794 268 P CB 1.114 32.797 31.700 -0.028 0.000 0.955 269 A N 3.211 126.083 122.820 0.088 0.000 1.933 269 A HA -0.152 4.168 4.320 0.000 0.000 0.218 269 A C 2.054 179.712 177.584 0.123 0.000 1.175 269 A CA 2.073 54.165 52.037 0.092 0.000 0.628 269 A CB -1.618 17.415 19.000 0.054 0.000 0.814 269 A HN 0.549 nan 8.150 nan 0.000 0.444 270 A N -1.404 121.504 122.820 0.147 0.000 2.019 270 A HA 0.006 4.326 4.320 0.000 0.000 0.219 270 A C 1.814 179.445 177.584 0.079 0.000 1.164 270 A CA 1.344 53.442 52.037 0.101 0.000 0.644 270 A CB -0.719 18.332 19.000 0.084 0.000 0.805 270 A HN 0.448 nan 8.150 nan 0.000 0.449 271 F N 0.247 120.201 119.950 0.007 0.000 2.234 271 F HA -0.054 4.474 4.527 0.000 0.000 0.299 271 F C 1.847 177.654 175.800 0.013 0.000 1.087 271 F CA 1.324 59.331 58.000 0.012 0.000 1.340 271 F CB -0.197 38.813 39.000 0.016 0.000 1.031 271 F HN 0.385 nan 8.300 nan 0.000 0.500 272 I N -3.818 116.852 120.570 0.166 0.000 3.891 272 I HA 0.236 4.406 4.170 0.000 0.000 0.331 272 I C -0.338 175.808 176.117 0.048 0.000 1.406 272 I CA -0.019 61.335 61.300 0.090 0.000 1.139 272 I CB -0.246 37.805 38.000 0.086 0.000 1.056 272 I HN -0.091 nan 8.210 nan 0.000 0.399 273 D N 1.558 121.977 120.400 0.032 0.000 2.981 273 D HA -0.153 4.487 4.640 0.000 0.000 0.223 273 D C 0.496 176.809 176.300 0.021 0.000 1.151 273 D CA 1.035 55.042 54.000 0.011 0.000 0.827 273 D CB -1.005 39.795 40.800 0.000 0.000 1.101 273 D HN 0.670 nan 8.370 nan 0.000 0.426 274 A N 0.491 123.332 122.820 0.035 0.000 2.316 274 A HA 0.612 4.932 4.320 0.000 0.000 0.284 274 A C 0.854 178.454 177.584 0.026 0.000 1.115 274 A CA 0.325 52.381 52.037 0.032 0.000 0.812 274 A CB 1.049 20.073 19.000 0.040 0.000 1.064 274 A HN 0.203 nan 8.150 nan 0.000 0.489 275 T N -0.287 114.279 114.554 0.019 0.000 2.859 275 T HA 0.661 5.011 4.350 0.000 0.000 0.281 275 T C -0.257 174.451 174.700 0.013 0.000 1.005 275 T CA -0.522 61.586 62.100 0.014 0.000 1.025 275 T CB 0.889 69.763 68.868 0.009 0.000 0.977 275 T HN 0.579 nan 8.240 nan 0.000 0.458 285 N N 0.863 119.564 118.700 0.002 0.000 2.317 285 N HA 0.485 5.225 4.740 0.000 0.000 0.245 285 N C 1.304 176.818 175.510 0.007 0.000 1.294 285 N CA 0.484 53.535 53.050 0.001 0.000 0.924 285 N CB 1.138 39.630 38.487 0.008 0.000 1.186 285 N HN 1.221 nan 8.380 nan 0.000 0.495 286 A N 0.131 122.955 122.820 0.006 0.000 1.969 286 A HA 0.019 4.339 4.320 0.000 0.000 0.218 286 A C 2.264 179.869 177.584 0.035 0.000 1.169 286 A CA 1.838 53.883 52.037 0.013 0.000 0.635 286 A CB -1.080 17.926 19.000 0.010 0.000 0.810 286 A HN 0.853 nan 8.150 nan 0.000 0.445 287 A N -0.123 122.717 122.820 0.033 0.000 1.898 287 A HA -0.039 4.281 4.320 0.000 0.000 0.216 287 A C 2.424 180.042 177.584 0.056 0.000 1.181 287 A CA 1.988 54.049 52.037 0.040 0.000 0.620 287 A CB -0.817 18.201 19.000 0.030 0.000 0.819 287 A HN 0.508 nan 8.150 nan 0.000 0.442 288 S N 0.239 115.975 115.700 0.059 0.000 2.383 288 S HA -0.047 4.423 4.470 0.000 0.000 0.227 288 S C 1.298 175.979 174.600 0.134 0.000 1.026 288 S CA 0.418 58.668 58.200 0.083 0.000 0.981 288 S CB -0.285 62.958 63.200 0.070 0.000 0.818 288 S HN 0.552 nan 8.310 nan 0.000 0.472 292 E N 1.951 122.225 120.200 0.125 0.000 2.077 292 E HA -0.217 4.133 4.350 0.000 0.000 0.193 292 E C 2.006 178.631 176.600 0.041 0.000 0.989 292 E CA 2.048 58.547 56.400 0.164 0.000 0.800 292 E CB -0.068 29.771 29.700 0.233 0.000 0.746 292 E HN 0.377 nan 8.360 nan 0.000 0.452 293 L N -0.297 120.910 121.223 -0.026 0.000 2.017 293 L HA -0.100 4.240 4.340 0.000 0.000 0.208 293 L C 2.325 179.144 176.870 -0.084 0.000 1.073 293 L CA 1.511 56.260 54.840 -0.152 0.000 0.745 293 L CB -0.698 41.365 42.059 0.006 0.000 0.894 293 L HN 0.135 nan 8.230 nan 0.000 0.432 294 V N -0.577 119.306 119.914 -0.053 0.000 2.287 294 V HA -0.328 3.792 4.120 0.000 0.000 0.248 294 V C 2.475 178.479 176.094 -0.149 0.000 1.053 294 V CA 2.323 64.570 62.300 -0.090 0.000 1.027 294 V CB -1.186 30.596 31.823 -0.068 0.000 0.646 294 V HN 0.562 nan 8.190 nan 0.000 0.447 295 T N 0.123 114.554 114.554 -0.203 0.000 2.708 295 T HA -0.146 4.205 4.350 0.000 0.000 0.266 295 T C 1.572 175.916 174.700 -0.593 0.000 1.037 295 T CA 2.089 63.914 62.100 -0.459 0.000 1.146 295 T CB -0.333 68.121 68.868 -0.689 0.000 0.865 295 T HN 0.449 nan 8.240 nan 0.000 0.435 296 F N 0.321 120.209 119.950 -0.103 0.000 2.559 296 F HA 0.382 4.909 4.527 0.000 0.000 0.286 296 F C 2.531 178.258 175.800 -0.122 0.000 1.108 296 F CA 0.078 58.014 58.000 -0.106 0.000 1.436 296 F CB -0.626 38.306 39.000 -0.114 0.000 1.130 296 F HN 0.188 nan 8.300 nan 0.000 0.584 297 G N -0.165 108.640 108.800 0.009 0.000 2.408 297 G HA2 -0.033 3.927 3.960 0.000 0.000 0.213 297 G HA3 -0.033 3.927 3.960 0.000 0.000 0.213 297 G C 1.470 176.323 174.900 -0.077 0.000 1.177 297 G CA 1.037 46.106 45.100 -0.051 0.000 0.802 297 G HN 0.185 nan 8.290 nan 0.000 0.533 298 V N 0.110 119.961 119.914 -0.105 0.000 3.085 298 V HA 0.083 4.203 4.120 0.000 0.000 0.245 298 V C 2.402 178.392 176.094 -0.172 0.000 1.114 298 V CA 0.642 62.857 62.300 -0.141 0.000 1.108 298 V CB 0.335 32.067 31.823 -0.150 0.000 0.798 298 V HN 0.200 nan 8.190 nan 0.000 0.471 299 E N 0.774 120.880 120.200 -0.156 0.000 2.153 299 E HA -0.145 4.205 4.350 0.000 0.000 0.194 299 E C -0.269 176.259 176.600 -0.120 0.000 0.988 299 E CA 1.433 57.742 56.400 -0.152 0.000 0.811 299 E CB -1.073 28.541 29.700 -0.143 0.000 0.746 299 E HN 0.519 nan 8.360 nan 0.000 0.466 300 P HA -0.102 nan 4.420 nan 0.000 0.216 300 P C 1.120 178.363 177.300 -0.096 0.000 1.153 300 P CA 0.867 63.918 63.100 -0.082 0.000 0.848 300 P CB 0.033 31.692 31.700 -0.069 0.000 0.787 304 A N 1.675 124.512 122.820 0.029 0.000 1.898 304 A HA 0.152 4.472 4.320 0.000 0.000 0.216 304 A C 1.791 179.437 177.584 0.103 0.000 1.181 304 A CA 1.347 53.408 52.037 0.040 0.000 0.620 304 A CB -0.693 18.309 19.000 0.003 0.000 0.819 304 A HN 0.495 nan 8.150 nan 0.000 0.442 305 I N -0.601 120.046 120.570 0.128 0.000 2.202 305 I HA -0.244 3.926 4.170 0.000 0.000 0.242 305 I C 2.503 178.758 176.117 0.230 0.000 1.091 305 I CA 1.523 62.936 61.300 0.188 0.000 1.368 305 I CB -0.435 37.653 38.000 0.146 0.000 1.058 305 I HN 0.409 nan 8.210 nan 0.000 0.410 306 E N 0.906 121.247 120.200 0.234 0.000 2.085 306 E HA -0.265 4.085 4.350 0.000 0.000 0.194 306 E C 2.330 178.983 176.600 0.089 0.000 0.994 306 E CA 1.410 57.900 56.400 0.151 0.000 0.801 306 E CB -0.200 29.602 29.700 0.170 0.000 0.743 306 E HN 0.523 nan 8.360 nan 0.000 0.453 307 A N 1.263 124.128 122.820 0.074 0.000 1.917 307 A HA -0.261 4.060 4.320 0.000 0.000 0.219 307 A C 2.105 179.671 177.584 -0.031 0.000 1.182 307 A CA 2.030 54.078 52.037 0.018 0.000 0.633 307 A CB -0.427 18.582 19.000 0.015 0.000 0.819 307 A HN 0.057 nan 8.150 nan 0.000 0.448 308 R N -0.162 120.323 120.500 -0.024 0.000 2.093 308 R HA 0.156 4.497 4.340 0.000 0.000 0.224 308 R C 1.795 177.990 176.300 -0.176 0.000 1.101 308 R CA 1.246 57.253 56.100 -0.155 0.000 0.979 308 R CB -0.712 29.429 30.300 -0.265 0.000 0.877 308 R HN 0.472 nan 8.270 nan 0.000 0.441 309 L N 0.123 121.315 121.223 -0.052 0.000 2.217 309 L HA -0.002 4.338 4.340 0.000 0.000 0.211 309 L C 0.660 177.568 176.870 0.064 0.000 1.107 309 L CA 1.149 55.990 54.840 0.002 0.000 0.783 309 L CB -0.283 41.842 42.059 0.110 0.000 0.919 309 L HN 0.266 nan 8.230 nan 0.000 0.442 310 N N -0.280 118.435 118.700 0.025 0.000 2.466 310 N HA 0.044 4.784 4.740 0.000 0.000 0.251 310 N C -0.212 175.137 175.510 -0.269 0.000 1.164 310 N CA -0.181 52.889 53.050 0.034 0.000 0.888 310 N CB 0.358 38.891 38.487 0.077 0.000 1.177 310 N HN 0.229 nan 8.380 nan 0.000 0.498 311 Q N -0.020 119.653 119.800 -0.212 0.000 2.297 311 Q HA 0.266 4.606 4.340 0.000 0.000 0.268 311 Q C -1.716 174.222 176.000 -0.103 0.000 1.045 311 Q CA -1.889 53.734 55.803 -0.299 0.000 0.861 311 Q CB 1.641 30.255 28.738 -0.207 0.000 1.344 311 Q HN 0.064 nan 8.270 nan 0.000 0.452 312 P HA -0.142 nan 4.420 nan 0.000 0.220 312 P C 0.086 177.412 177.300 0.044 0.000 1.148 312 P CA 1.047 64.200 63.100 0.088 0.000 0.803 312 P CB 0.152 31.907 31.700 0.092 0.000 0.782 316 A N 2.748 125.561 122.820 -0.012 0.000 1.969 316 A HA -0.082 4.238 4.320 0.000 0.000 0.218 316 A C 1.510 178.951 177.584 -0.239 0.000 1.169 316 A CA 1.628 53.634 52.037 -0.052 0.000 0.635 316 A CB -0.032 18.952 19.000 -0.027 0.000 0.810 316 A HN 0.597 nan 8.150 nan 0.000 0.445 317 D N -1.156 118.931 120.400 -0.522 0.000 2.434 317 D HA 0.102 4.743 4.640 0.000 0.000 0.232 317 D C 1.245 177.204 176.300 -0.569 0.000 1.166 317 D CA 0.145 53.846 54.000 -0.499 0.000 0.830 317 D CB -0.462 40.145 40.800 -0.322 0.000 0.960 317 D HN 0.759 nan 8.370 nan 0.000 0.497 318 H N -1.608 117.195 119.070 -0.445 0.000 2.426 318 H HA -0.122 4.434 4.556 0.000 0.000 0.298 318 H C 1.909 177.221 175.328 -0.027 0.000 1.107 318 H CA 1.106 57.088 56.048 -0.110 0.000 1.298 318 H CB -0.400 29.375 29.762 0.021 0.000 1.377 318 H HN 0.188 nan 8.280 nan 0.000 0.519 319 L N 0.200 121.126 121.223 -0.494 0.000 2.005 319 L HA -0.029 4.311 4.340 0.000 0.000 0.207 319 L C 2.806 179.619 176.870 -0.094 0.000 1.072 319 L CA 1.513 56.217 54.840 -0.227 0.000 0.744 319 L CB -0.653 41.224 42.059 -0.304 0.000 0.895 319 L HN 0.530 nan 8.230 nan 0.000 0.433 320 A N -1.122 121.628 122.820 -0.117 0.000 1.897 320 A HA -0.041 4.279 4.320 0.000 0.000 0.215 320 A C 0.781 178.358 177.584 -0.012 0.000 1.181 320 A CA 1.173 53.176 52.037 -0.057 0.000 0.620 320 A CB -0.164 18.796 19.000 -0.067 0.000 0.821 320 A HN 0.489 nan 8.150 nan 0.000 0.443 321 N N 0.353 119.057 118.700 0.008 0.000 2.762 321 N HA 0.273 5.013 4.740 0.000 0.000 0.252 321 N C -3.185 172.448 175.510 0.204 0.000 1.269 321 N CA -1.075 52.026 53.050 0.084 0.000 0.799 321 N CB 1.526 40.066 38.487 0.089 0.000 1.173 321 N HN 0.259 nan 8.380 nan 0.000 0.516 322 P HA 0.097 nan 4.420 nan 0.000 0.273 322 P C -0.319 177.067 177.300 0.144 0.000 1.250 322 P CA -0.600 62.632 63.100 0.220 0.000 0.793 322 P CB 1.287 33.075 31.700 0.146 0.000 1.011 323 L N 0.277 121.555 121.223 0.091 0.000 2.298 323 L HA 0.640 4.980 4.340 0.000 0.000 0.284 323 L C -0.157 176.683 176.870 -0.050 0.000 1.013 323 L CA -0.261 54.532 54.840 -0.079 0.000 0.824 323 L CB 0.134 42.061 42.059 -0.219 0.000 1.221 323 L HN 0.509 nan 8.230 nan 0.000 0.418 324 K N 4.194 124.553 120.400 -0.067 0.000 2.426 324 K HA 0.648 4.968 4.320 0.000 0.000 0.251 324 K C -0.913 175.649 176.600 -0.063 0.000 0.941 324 K CA -0.493 55.786 56.287 -0.015 0.000 0.808 324 K CB 0.996 33.521 32.500 0.041 0.000 1.265 324 K HN 0.400 nan 8.250 nan 0.000 0.432 325 F N 1.222 121.182 119.950 0.017 0.000 2.506 325 F HA 0.249 4.776 4.527 0.000 0.000 0.351 325 F C 1.005 176.809 175.800 0.007 0.000 1.136 325 F CA 0.584 58.592 58.000 0.013 0.000 1.298 325 F CB 1.288 40.292 39.000 0.007 0.000 1.145 325 F HN 0.665 nan 8.300 nan 0.000 0.593 326 D N 3.507 124.031 120.400 0.207 0.000 2.456 326 D HA 0.311 4.951 4.640 0.000 0.000 0.287 326 D C -1.992 174.369 176.300 0.102 0.000 1.186 326 D CA -2.183 51.886 54.000 0.114 0.000 0.916 326 D CB 0.801 41.642 40.800 0.068 0.000 1.029 326 D HN 0.044 nan 8.370 nan 0.000 0.498 327 P HA -0.077 nan 4.420 nan 0.000 0.221 327 P C 1.141 178.463 177.300 0.036 0.000 1.145 327 P CA 0.709 63.836 63.100 0.045 0.000 0.795 327 P CB 0.309 32.017 31.700 0.013 0.000 0.775 328 A N 0.384 123.225 122.820 0.035 0.000 1.933 328 A HA -0.132 4.188 4.320 0.000 0.000 0.218 328 A C 2.320 179.922 177.584 0.029 0.000 1.175 328 A CA 1.945 53.998 52.037 0.027 0.000 0.628 328 A CB -1.517 17.497 19.000 0.024 0.000 0.814 328 A HN 0.212 nan 8.150 nan 0.000 0.444 329 A N -0.172 122.670 122.820 0.037 0.000 1.940 329 A HA -0.097 4.224 4.320 0.000 0.000 0.219 329 A C 2.137 179.743 177.584 0.036 0.000 1.176 329 A CA 1.590 53.649 52.037 0.037 0.000 0.631 329 A CB -0.590 18.438 19.000 0.046 0.000 0.814 329 A HN 0.501 nan 8.150 nan 0.000 0.446 330 L N -1.321 119.926 121.223 0.041 0.000 2.056 330 L HA -0.164 4.176 4.340 0.000 0.000 0.207 330 L C 2.385 179.274 176.870 0.031 0.000 1.078 330 L CA 0.633 55.497 54.840 0.039 0.000 0.749 330 L CB -0.489 41.594 42.059 0.039 0.000 0.901 330 L HN 0.275 nan 8.230 nan 0.000 0.433 331 L N -0.322 120.918 121.223 0.028 0.000 2.093 331 L HA -0.195 4.145 4.340 0.000 0.000 0.208 331 L C 2.101 178.983 176.870 0.021 0.000 1.085 331 L CA 1.636 56.491 54.840 0.025 0.000 0.755 331 L CB -0.879 41.194 42.059 0.023 0.000 0.904 331 L HN 0.211 nan 8.230 nan 0.000 0.435 332 D N -0.550 119.861 120.400 0.020 0.000 2.178 332 D HA -0.122 4.518 4.640 0.000 0.000 0.201 332 D C 2.235 178.543 176.300 0.014 0.000 0.980 332 D CA 1.293 55.302 54.000 0.016 0.000 0.842 332 D CB -0.092 40.718 40.800 0.015 0.000 0.948 332 D HN 0.307 nan 8.370 nan 0.000 0.472 333 A N 0.641 123.471 122.820 0.017 0.000 1.972 333 A HA -0.072 4.249 4.320 0.000 0.000 0.219 333 A C 1.298 178.889 177.584 0.012 0.000 1.169 333 A CA 0.282 52.328 52.037 0.014 0.000 0.635 333 A CB -0.595 18.416 19.000 0.017 0.000 0.810 333 A HN 0.204 nan 8.150 nan 0.000 0.446 334 I N 1.708 122.287 120.570 0.015 0.000 2.662 334 I HA 0.057 4.227 4.170 0.000 0.000 0.285 334 I C -1.936 174.187 176.117 0.010 0.000 1.161 334 I CA -1.441 59.867 61.300 0.013 0.000 1.415 334 I CB 0.530 38.540 38.000 0.016 0.000 1.385 334 I HN 0.148 nan 8.210 nan 0.000 0.552 335 P HA 0.190 nan 4.420 nan 0.000 0.273 335 P C -0.467 176.836 177.300 0.005 0.000 1.250 335 P CA -0.284 62.819 63.100 0.005 0.000 0.793 335 P CB 0.520 32.221 31.700 0.003 0.000 1.011 336 T N 0.000 114.557 114.554 0.004 0.000 3.816 336 T HA 0.000 4.350 4.350 0.000 0.000 0.228 336 T CA 0.000 62.103 62.100 0.004 0.000 1.349 336 T CB 0.000 68.871 68.868 0.005 0.000 0.612 336 T HN 0.000 nan 8.240 nan 0.000 0.658