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 3e3m_1_A DATA FIRST_RESID 69 DATA SEQUENCE GFVGLLLPSL NNLHFAQTAQ SLTDVLEQGG LQLLLGYTAY SPEREEQLVE DATA SEQUENCE TMLRRRPEAM VLSYDGHTEQ TIRLLQRASI PIVEIWEKPA HPIGHTVGFS DATA SEQUENCE NERAAYDMTN ALLARGFRKI VFLGEKDDDW TRGAARRAGF KRAMREAGLN DATA SEQUENCE PDQEIRLGAP PLSIEDGVAA AELILQEYPD TDCIFCVSDM PAFGLLSRLK DATA SEQUENCE SIGVAVPEQV SVVGFGNFEV SRFASPEIST VRVDPIAIGR ETGSLILRLL DATA SEQUENCE DXXXXXXXXA QHITLPPVLE FRPSLKNE 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 69 G HA2 0.000 nan 3.960 nan 0.000 0.244 69 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 69 G C 0.000 174.998 174.900 0.164 0.000 0.946 69 G CA 0.000 45.154 45.100 0.091 0.000 0.502 70 F N -0.882 119.070 119.950 0.003 0.000 2.603 70 F HA 0.877 5.404 4.527 0.000 0.000 0.317 70 F C -0.898 174.905 175.800 0.005 0.000 1.066 70 F CA -1.454 56.549 58.000 0.005 0.000 0.941 70 F CB 1.910 40.914 39.000 0.007 0.000 1.291 70 F HN 0.418 nan 8.300 nan 0.000 0.472 71 V N 1.808 121.762 119.914 0.067 0.000 2.483 71 V HA 0.726 4.846 4.120 0.000 0.000 0.295 71 V C 0.400 176.617 176.094 0.205 0.000 1.035 71 V CA -0.521 61.766 62.300 -0.022 0.000 0.896 71 V CB 1.419 33.251 31.823 0.016 0.000 0.986 71 V HN 1.124 nan 8.190 nan 0.000 0.447 72 G N 3.301 112.174 108.800 0.123 0.000 2.356 72 G HA2 0.582 4.542 3.960 0.000 0.000 0.298 72 G HA3 0.582 4.542 3.960 0.000 0.000 0.298 72 G C -1.258 173.715 174.900 0.121 0.000 1.145 72 G CA -0.316 44.922 45.100 0.230 0.000 0.850 72 G HN 0.572 nan 8.290 nan 0.000 0.487 73 L N 2.841 124.132 121.223 0.113 0.000 2.349 73 L HA 0.608 4.948 4.340 0.000 0.000 0.278 73 L C -0.789 176.109 176.870 0.047 0.000 0.996 73 L CA -0.751 54.135 54.840 0.076 0.000 0.825 73 L CB 1.554 43.662 42.059 0.082 0.000 1.243 73 L HN 0.393 nan 8.230 nan 0.000 0.412 74 L N 6.136 127.372 121.223 0.021 0.000 2.295 74 L HA 0.598 4.938 4.340 0.000 0.000 0.285 74 L C -1.087 175.719 176.870 -0.106 0.000 1.035 74 L CA -0.888 53.940 54.840 -0.020 0.000 0.806 74 L CB 1.438 43.489 42.059 -0.014 0.000 1.214 74 L HN 0.516 nan 8.230 nan 0.000 0.426 75 L N 2.810 123.941 121.223 -0.153 0.000 2.388 75 L HA 0.624 4.964 4.340 0.000 0.000 0.264 75 L C -2.315 174.369 176.870 -0.310 0.000 0.998 75 L CA -1.925 52.687 54.840 -0.379 0.000 0.817 75 L CB 0.594 42.396 42.059 -0.429 0.000 1.338 75 L HN 0.143 nan 8.230 nan 0.000 0.414 76 P HA 0.085 nan 4.420 nan 0.000 0.245 76 P C 0.115 177.298 177.300 -0.196 0.000 1.203 76 P CA 0.419 63.127 63.100 -0.653 0.000 0.792 76 P CB 0.994 31.785 31.700 -1.516 0.000 0.997 77 S N -0.293 115.455 115.700 0.079 0.000 2.541 77 S HA 0.488 4.958 4.470 0.000 0.000 0.280 77 S C -0.006 174.695 174.600 0.167 0.000 1.112 77 S CA -0.670 57.744 58.200 0.357 0.000 0.925 77 S CB 0.791 64.285 63.200 0.491 0.000 1.067 77 S HN -0.122 nan 8.310 nan 0.000 0.479 78 L N 3.466 124.658 121.223 -0.051 0.000 2.818 78 L HA 0.443 4.783 4.340 0.000 0.000 0.243 78 L C 0.458 177.312 176.870 -0.025 0.000 1.185 78 L CA -0.006 54.751 54.840 -0.138 0.000 0.988 78 L CB -0.165 41.645 42.059 -0.414 0.000 1.292 78 L HN 0.541 nan 8.230 nan 0.000 0.519 79 N N 1.427 120.160 118.700 0.055 0.000 2.672 79 N HA 0.117 4.857 4.740 0.000 0.000 0.295 79 N C -1.124 174.411 175.510 0.041 0.000 1.924 79 N CA -0.084 52.986 53.050 0.034 0.000 0.851 79 N CB 0.406 38.901 38.487 0.013 0.000 1.281 79 N HN 0.027 nan 8.380 nan 0.000 0.494 80 N N 1.570 120.322 118.700 0.085 0.000 2.519 80 N HA 0.091 4.831 4.740 0.000 0.000 0.291 80 N C 0.330 175.885 175.510 0.075 0.000 1.107 80 N CA -0.376 52.708 53.050 0.057 0.000 0.904 80 N CB 1.284 39.804 38.487 0.055 0.000 1.500 80 N HN 0.151 nan 8.380 nan 0.000 0.510 81 L N 4.763 126.062 121.223 0.126 0.000 2.043 81 L HA -0.105 4.235 4.340 0.000 0.000 0.212 81 L C 1.754 178.673 176.870 0.081 0.000 1.075 81 L CA 2.090 56.992 54.840 0.103 0.000 0.752 81 L CB -0.599 41.536 42.059 0.127 0.000 0.891 81 L HN 0.684 nan 8.230 nan 0.000 0.432 82 H N -2.125 116.832 119.070 -0.190 0.000 2.321 82 H HA -0.166 4.390 4.556 0.000 0.000 0.300 82 H C 1.965 177.247 175.328 -0.078 0.000 1.087 82 H CA 1.438 57.292 56.048 -0.324 0.000 1.319 82 H CB -0.137 28.997 29.762 -1.047 0.000 1.379 82 H HN 0.314 nan 8.280 nan 0.000 0.501 83 F N 0.641 120.664 119.950 0.122 0.000 2.259 83 F HA -0.017 4.510 4.527 0.000 0.000 0.298 83 F C 2.622 178.517 175.800 0.158 0.000 1.088 83 F CA 0.647 58.729 58.000 0.137 0.000 1.358 83 F CB -0.883 38.151 39.000 0.058 0.000 1.040 83 F HN 0.155 nan 8.300 nan 0.000 0.505 84 A N -0.105 122.882 122.820 0.278 0.000 1.877 84 A HA -0.222 4.098 4.320 0.000 0.000 0.216 84 A C 2.192 179.889 177.584 0.188 0.000 1.186 84 A CA 1.641 53.794 52.037 0.192 0.000 0.620 84 A CB -0.862 18.218 19.000 0.134 0.000 0.822 84 A HN 0.418 nan 8.150 nan 0.000 0.443 85 Q N -0.950 118.969 119.800 0.199 0.000 2.124 85 Q HA -0.121 4.219 4.340 0.000 0.000 0.202 85 Q C 2.208 178.340 176.000 0.220 0.000 0.977 85 Q CA 1.806 57.720 55.803 0.185 0.000 0.850 85 Q CB -0.409 28.434 28.738 0.174 0.000 0.901 85 Q HN 0.691 nan 8.270 nan 0.000 0.429 86 T N 1.053 115.805 114.554 0.331 0.000 2.652 86 T HA -0.202 4.148 4.350 0.000 0.000 0.267 86 T C 1.932 176.774 174.700 0.238 0.000 1.039 86 T CA 1.435 63.742 62.100 0.347 0.000 1.153 86 T CB -0.350 68.871 68.868 0.589 0.000 0.863 86 T HN 0.416 nan 8.240 nan 0.000 0.428 87 A N 0.865 123.827 122.820 0.236 0.000 1.933 87 A HA -0.169 4.151 4.320 0.000 0.000 0.218 87 A C 2.256 179.913 177.584 0.122 0.000 1.175 87 A CA 1.969 54.105 52.037 0.165 0.000 0.628 87 A CB -0.721 18.370 19.000 0.152 0.000 0.814 87 A HN 0.574 nan 8.150 nan 0.000 0.444 88 Q N 0.232 120.104 119.800 0.120 0.000 2.046 88 Q HA -0.159 4.181 4.340 0.000 0.000 0.200 88 Q C 2.311 178.357 176.000 0.078 0.000 0.975 88 Q CA 2.291 58.148 55.803 0.089 0.000 0.836 88 Q CB -0.181 28.608 28.738 0.085 0.000 0.896 88 Q HN 0.789 nan 8.270 nan 0.000 0.428 89 S N 0.046 115.798 115.700 0.086 0.000 2.387 89 S HA -0.139 4.331 4.470 0.000 0.000 0.226 89 S C 1.899 176.534 174.600 0.057 0.000 1.026 89 S CA 0.910 59.149 58.200 0.065 0.000 0.972 89 S CB -0.467 62.770 63.200 0.062 0.000 0.814 89 S HN 0.417 nan 8.310 nan 0.000 0.477 90 L N 2.472 123.739 121.223 0.073 0.000 2.017 90 L HA -0.028 4.312 4.340 0.000 0.000 0.208 90 L C 2.433 179.336 176.870 0.055 0.000 1.073 90 L CA 2.273 57.151 54.840 0.062 0.000 0.745 90 L CB -1.638 40.470 42.059 0.083 0.000 0.894 90 L HN 0.315 nan 8.230 nan 0.000 0.432 91 T N -0.219 114.372 114.554 0.063 0.000 2.635 91 T HA -0.204 4.146 4.350 0.000 0.000 0.267 91 T C 1.521 176.246 174.700 0.042 0.000 1.040 91 T CA 1.746 63.879 62.100 0.055 0.000 1.156 91 T CB -0.420 68.481 68.868 0.056 0.000 0.863 91 T HN 0.412 nan 8.240 nan 0.000 0.430 92 D N 0.509 120.933 120.400 0.040 0.000 2.104 92 D HA -0.062 4.578 4.640 0.000 0.000 0.194 92 D C 2.267 178.581 176.300 0.024 0.000 0.994 92 D CA 0.709 54.727 54.000 0.031 0.000 0.830 92 D CB -0.566 40.252 40.800 0.030 0.000 0.959 92 D HN 0.204 nan 8.370 nan 0.000 0.452 93 V N 0.870 120.798 119.914 0.023 0.000 2.358 93 V HA -0.176 3.944 4.120 0.000 0.000 0.246 93 V C 2.617 178.718 176.094 0.013 0.000 1.047 93 V CA 1.018 63.326 62.300 0.014 0.000 1.035 93 V CB -0.387 31.442 31.823 0.009 0.000 0.658 93 V HN 0.190 nan 8.190 nan 0.000 0.452 94 L N -0.424 120.811 121.223 0.020 0.000 2.056 94 L HA -0.172 4.168 4.340 0.000 0.000 0.207 94 L C 2.571 179.455 176.870 0.022 0.000 1.078 94 L CA 1.617 56.469 54.840 0.020 0.000 0.749 94 L CB -0.593 41.485 42.059 0.032 0.000 0.901 94 L HN 0.382 nan 8.230 nan 0.000 0.433 95 E N -0.378 119.837 120.200 0.026 0.000 2.106 95 E HA -0.273 4.077 4.350 0.000 0.000 0.192 95 E C 2.131 178.742 176.600 0.018 0.000 0.984 95 E CA 0.869 57.284 56.400 0.025 0.000 0.806 95 E CB -0.010 29.706 29.700 0.027 0.000 0.750 95 E HN 0.286 nan 8.360 nan 0.000 0.458 96 Q N 0.216 120.025 119.800 0.015 0.000 2.226 96 Q HA -0.081 4.259 4.340 0.000 0.000 0.204 96 Q C 1.674 177.678 176.000 0.007 0.000 0.975 96 Q CA 1.508 57.317 55.803 0.010 0.000 0.866 96 Q CB -0.237 28.506 28.738 0.008 0.000 0.915 96 Q HN 0.262 nan 8.270 nan 0.000 0.440 97 G N -2.022 106.782 108.800 0.007 0.000 3.189 97 G HA2 0.347 4.307 3.960 0.000 0.000 0.225 97 G HA3 0.347 4.307 3.960 0.000 0.000 0.225 97 G C 0.763 175.666 174.900 0.006 0.000 1.159 97 G CA 0.151 45.253 45.100 0.003 0.000 0.763 97 G HN 0.585 nan 8.290 nan 0.000 0.549 98 G N -0.575 108.232 108.800 0.012 0.000 2.157 98 G HA2 -0.235 3.725 3.960 0.000 0.000 0.248 98 G HA3 -0.235 3.725 3.960 0.000 0.000 0.248 98 G C 0.201 175.116 174.900 0.026 0.000 0.979 98 G CA 0.271 45.382 45.100 0.017 0.000 0.650 98 G HN 0.476 nan 8.290 nan 0.000 0.529 99 L N -0.164 121.077 121.223 0.029 0.000 2.330 99 L HA 0.676 5.016 4.340 0.000 0.000 0.271 99 L C 0.579 177.487 176.870 0.063 0.000 1.013 99 L CA -0.970 53.897 54.840 0.045 0.000 0.816 99 L CB 1.677 43.754 42.059 0.029 0.000 1.287 99 L HN 0.156 nan 8.230 nan 0.000 0.435 100 Q N 1.013 120.873 119.800 0.100 0.000 2.241 100 Q HA 0.582 4.922 4.340 0.000 0.000 0.262 100 Q C -1.390 174.697 176.000 0.145 0.000 1.014 100 Q CA -0.965 54.900 55.803 0.104 0.000 0.885 100 Q CB 2.760 31.555 28.738 0.095 0.000 1.311 100 Q HN 0.303 nan 8.270 nan 0.000 0.461 101 L N 1.784 123.076 121.223 0.115 0.000 2.322 101 L HA 0.531 4.871 4.340 0.000 0.000 0.281 101 L C -1.687 175.247 176.870 0.107 0.000 1.014 101 L CA -0.121 54.798 54.840 0.131 0.000 0.815 101 L CB 1.086 43.201 42.059 0.093 0.000 1.247 101 L HN 0.491 nan 8.230 nan 0.000 0.421 102 L N 5.468 126.778 121.223 0.146 0.000 2.370 102 L HA 0.612 4.952 4.340 0.000 0.000 0.266 102 L C -1.032 175.882 176.870 0.073 0.000 1.002 102 L CA -0.745 54.114 54.840 0.032 0.000 0.818 102 L CB 2.100 44.053 42.059 -0.177 0.000 1.325 102 L HN 0.500 nan 8.230 nan 0.000 0.418 103 L N 0.961 122.204 121.223 0.033 0.000 2.342 103 L HA 0.801 5.141 4.340 0.000 0.000 0.271 103 L C 0.092 176.990 176.870 0.046 0.000 1.008 103 L CA -0.657 54.212 54.840 0.048 0.000 0.818 103 L CB 2.008 44.090 42.059 0.038 0.000 1.296 103 L HN 0.645 nan 8.230 nan 0.000 0.427 104 G N 0.329 109.162 108.800 0.056 0.000 2.513 104 G HA2 0.464 4.424 3.960 0.000 0.000 0.317 104 G HA3 0.464 4.424 3.960 0.000 0.000 0.317 104 G C -2.076 172.881 174.900 0.095 0.000 1.277 104 G CA -0.271 44.865 45.100 0.061 0.000 0.955 104 G HN 0.396 nan 8.290 nan 0.000 0.484 105 Y N 2.562 122.837 120.300 -0.042 0.000 2.385 105 Y HA 0.416 4.966 4.550 0.000 0.000 0.341 105 Y C 1.424 177.290 175.900 -0.058 0.000 0.965 105 Y CA -0.797 57.269 58.100 -0.058 0.000 1.180 105 Y CB 1.692 40.133 38.460 -0.032 0.000 1.139 105 Y HN 0.555 nan 8.280 nan 0.000 0.502 106 T N 2.131 116.495 114.554 -0.316 0.000 3.051 106 T HA 0.241 4.591 4.350 0.000 0.000 0.255 106 T C 1.226 175.631 174.700 -0.493 0.000 1.085 106 T CA 0.377 62.268 62.100 -0.348 0.000 1.109 106 T CB -0.418 68.315 68.868 -0.224 0.000 0.921 106 T HN 1.464 nan 8.240 nan 0.000 0.488 107 A N 0.643 123.000 122.820 -0.772 0.000 2.745 107 A HA -0.215 4.106 4.320 0.000 0.000 0.296 107 A C 0.808 178.390 177.584 -0.003 0.000 1.500 107 A CA 0.964 52.746 52.037 -0.426 0.000 0.766 107 A CB -2.932 15.767 19.000 -0.502 0.000 1.030 107 A HN 1.037 nan 8.150 nan 0.000 0.489 108 Y N -2.722 117.505 120.300 -0.123 0.000 4.705 108 Y HA -0.249 4.301 4.550 0.000 0.000 0.226 108 Y C 1.070 176.928 175.900 -0.070 0.000 1.039 108 Y CA 1.647 59.707 58.100 -0.067 0.000 1.968 108 Y CB -2.004 36.440 38.460 -0.026 0.000 1.614 108 Y HN 1.358 nan 8.280 nan 0.000 0.619 109 S N 1.097 116.793 115.700 -0.007 0.000 2.430 109 S HA 0.371 4.841 4.470 0.000 0.000 0.289 109 S C -1.100 173.482 174.600 -0.029 0.000 1.143 109 S CA -1.357 56.834 58.200 -0.015 0.000 1.067 109 S CB 1.228 64.403 63.200 -0.043 0.000 0.964 109 S HN -0.024 nan 8.310 nan 0.000 0.485 110 P HA -0.055 nan 4.420 nan 0.000 0.218 110 P C 0.786 178.082 177.300 -0.005 0.000 1.149 110 P CA 0.996 64.094 63.100 -0.003 0.000 0.817 110 P CB 0.190 31.895 31.700 0.009 0.000 0.785 111 E N -0.669 119.526 120.200 -0.009 0.000 2.072 111 E HA -0.124 4.226 4.350 0.000 0.000 0.191 111 E C 2.194 178.779 176.600 -0.024 0.000 0.985 111 E CA 0.903 57.295 56.400 -0.012 0.000 0.801 111 E CB -0.586 29.109 29.700 -0.009 0.000 0.750 111 E HN 0.119 nan 8.360 nan 0.000 0.452 112 R N 0.784 121.260 120.500 -0.040 0.000 2.092 112 R HA -0.140 4.200 4.340 0.000 0.000 0.231 112 R C 2.240 178.509 176.300 -0.051 0.000 1.119 112 R CA 1.448 57.514 56.100 -0.056 0.000 0.970 112 R CB -0.029 30.213 30.300 -0.096 0.000 0.864 112 R HN 0.206 nan 8.270 nan 0.000 0.440 113 E N 0.460 120.631 120.200 -0.049 0.000 2.085 113 E HA -0.282 4.068 4.350 0.000 0.000 0.194 113 E C 1.765 178.352 176.600 -0.022 0.000 0.994 113 E CA 1.638 58.019 56.400 -0.033 0.000 0.801 113 E CB -0.019 29.676 29.700 -0.009 0.000 0.743 113 E HN 0.430 nan 8.360 nan 0.000 0.453 114 E N 0.064 120.253 120.200 -0.018 0.000 2.077 114 E HA -0.252 4.098 4.350 0.000 0.000 0.193 114 E C 2.145 178.734 176.600 -0.019 0.000 0.989 114 E CA 1.344 57.732 56.400 -0.021 0.000 0.800 114 E CB 0.027 29.717 29.700 -0.016 0.000 0.746 114 E HN 0.368 nan 8.360 nan 0.000 0.452 115 Q N 0.136 119.925 119.800 -0.018 0.000 2.124 115 Q HA -0.141 4.199 4.340 0.000 0.000 0.202 115 Q C 2.419 178.413 176.000 -0.009 0.000 0.977 115 Q CA 1.293 57.087 55.803 -0.014 0.000 0.850 115 Q CB -0.045 28.683 28.738 -0.015 0.000 0.901 115 Q HN 0.350 nan 8.270 nan 0.000 0.429 116 L N -0.302 120.914 121.223 -0.011 0.000 2.093 116 L HA -0.146 4.194 4.340 0.000 0.000 0.208 116 L C 2.298 179.173 176.870 0.008 0.000 1.085 116 L CA 0.539 55.379 54.840 -0.000 0.000 0.755 116 L CB -0.329 41.727 42.059 -0.005 0.000 0.904 116 L HN 0.084 nan 8.230 nan 0.000 0.435 117 V N -0.341 119.570 119.914 -0.005 0.000 2.343 117 V HA -0.274 3.846 4.120 0.000 0.000 0.247 117 V C 2.572 178.665 176.094 -0.002 0.000 1.051 117 V CA 1.769 64.063 62.300 -0.010 0.000 1.036 117 V CB -0.419 31.380 31.823 -0.039 0.000 0.654 117 V HN 0.462 nan 8.190 nan 0.000 0.451 118 E N 0.364 120.561 120.200 -0.006 0.000 2.072 118 E HA -0.204 4.146 4.350 0.000 0.000 0.191 118 E C 2.385 178.991 176.600 0.010 0.000 0.985 118 E CA 2.059 58.457 56.400 -0.003 0.000 0.801 118 E CB -0.068 29.628 29.700 -0.007 0.000 0.750 118 E HN 0.811 nan 8.360 nan 0.000 0.452 119 T N -1.195 113.368 114.554 0.016 0.000 2.851 119 T HA -0.057 4.293 4.350 0.000 0.000 0.262 119 T C 2.077 176.808 174.700 0.052 0.000 1.043 119 T CA 0.852 62.968 62.100 0.026 0.000 1.140 119 T CB -0.260 68.619 68.868 0.019 0.000 0.872 119 T HN 0.034 nan 8.240 nan 0.000 0.446 120 M N 0.584 120.223 119.600 0.065 0.000 2.159 120 M HA 0.119 4.599 4.480 0.000 0.000 0.263 120 M C 2.128 178.504 176.300 0.127 0.000 1.063 120 M CA 1.392 56.769 55.300 0.129 0.000 1.110 120 M CB -0.363 32.319 32.600 0.138 0.000 1.374 120 M HN 0.247 nan 8.290 nan 0.000 0.411 121 L N -0.632 120.626 121.223 0.058 0.000 2.131 121 L HA -0.214 4.127 4.340 0.000 0.000 0.210 121 L C 2.345 179.235 176.870 0.033 0.000 1.092 121 L CA 1.188 56.043 54.840 0.025 0.000 0.759 121 L CB -0.486 41.572 42.059 -0.001 0.000 0.903 121 L HN 0.288 nan 8.230 nan 0.000 0.435 122 R N -0.290 120.237 120.500 0.045 0.000 2.235 122 R HA -0.047 4.293 4.340 0.000 0.000 0.213 122 R C 1.953 178.293 176.300 0.067 0.000 1.059 122 R CA 0.504 56.629 56.100 0.041 0.000 0.997 122 R CB -0.065 30.253 30.300 0.030 0.000 0.884 122 R HN 0.384 nan 8.270 nan 0.000 0.462 123 R N 0.434 121.006 120.500 0.121 0.000 2.313 123 R HA 0.089 4.429 4.340 0.000 0.000 0.199 123 R C 0.454 176.884 176.300 0.218 0.000 0.958 123 R CA 0.618 56.836 56.100 0.197 0.000 1.047 123 R CB -0.079 30.388 30.300 0.280 0.000 0.955 123 R HN 0.115 nan 8.270 nan 0.000 0.481 124 R N 0.943 121.492 120.500 0.082 0.000 3.144 124 R HA -0.102 4.238 4.340 0.000 0.000 0.255 124 R C -2.461 173.697 176.300 -0.237 0.000 0.949 124 R CA 0.742 56.820 56.100 -0.036 0.000 0.649 124 R CB -3.245 27.052 30.300 -0.005 0.000 1.229 124 R HN 0.270 nan 8.270 nan 0.000 0.440 125 P HA 0.177 nan 4.420 nan 0.000 0.272 125 P C 0.197 177.215 177.300 -0.470 0.000 1.230 125 P CA -0.248 62.259 63.100 -0.989 0.000 0.788 125 P CB 0.726 31.947 31.700 -0.798 0.000 0.949 126 E N -0.226 119.723 120.200 -0.418 0.000 2.208 126 E HA 0.097 4.447 4.350 0.000 0.000 0.193 126 E C 0.627 177.132 176.600 -0.159 0.000 0.988 126 E CA 0.833 57.105 56.400 -0.213 0.000 0.828 126 E CB 0.139 29.746 29.700 -0.155 0.000 0.763 126 E HN 0.580 nan 8.360 nan 0.000 0.478 127 A N 0.188 122.901 122.820 -0.179 0.000 2.608 127 A HA 0.612 4.932 4.320 0.000 0.000 0.292 127 A C -1.091 176.437 177.584 -0.094 0.000 1.066 127 A CA -0.683 51.293 52.037 -0.102 0.000 0.676 127 A CB 1.419 20.378 19.000 -0.069 0.000 1.277 127 A HN -0.035 nan 8.150 nan 0.000 0.413 128 M N 1.681 121.256 119.600 -0.042 0.000 2.321 128 M HA 0.492 4.973 4.480 0.000 0.000 0.315 128 M C -1.159 175.154 176.300 0.021 0.000 1.052 128 M CA -0.563 54.730 55.300 -0.012 0.000 0.936 128 M CB 1.478 34.068 32.600 -0.016 0.000 1.639 128 M HN 0.443 nan 8.290 nan 0.000 0.433 129 V N 5.005 124.943 119.914 0.040 0.000 2.448 129 V HA 0.566 4.686 4.120 0.000 0.000 0.295 129 V C -0.698 175.442 176.094 0.076 0.000 1.025 129 V CA -0.677 61.661 62.300 0.064 0.000 0.859 129 V CB 2.062 33.926 31.823 0.068 0.000 0.988 129 V HN 0.687 nan 8.190 nan 0.000 0.431 130 L N 3.448 124.737 121.223 0.109 0.000 2.349 130 L HA 0.492 4.832 4.340 0.000 0.000 0.278 130 L C 0.398 177.373 176.870 0.174 0.000 0.996 130 L CA -0.013 54.903 54.840 0.127 0.000 0.825 130 L CB 2.099 44.262 42.059 0.174 0.000 1.243 130 L HN 0.554 nan 8.230 nan 0.000 0.412 131 S N 2.001 117.760 115.700 0.098 0.000 2.498 131 S HA 0.124 4.594 4.470 0.000 0.000 0.281 131 S C -0.532 174.156 174.600 0.147 0.000 1.265 131 S CA -0.088 58.190 58.200 0.131 0.000 1.071 131 S CB -0.215 62.868 63.200 -0.196 0.000 0.894 131 S HN 0.373 nan 8.310 nan 0.000 0.491 132 Y N 3.241 123.621 120.300 0.133 0.000 2.436 132 Y HA 0.183 4.733 4.550 0.000 0.000 0.343 132 Y C 0.422 176.345 175.900 0.039 0.000 1.008 132 Y CA 0.016 58.151 58.100 0.059 0.000 1.241 132 Y CB 0.425 38.919 38.460 0.057 0.000 1.153 132 Y HN 0.629 nan 8.280 nan 0.000 0.521 133 D N 4.985 125.016 120.400 -0.616 0.000 2.785 133 D HA 0.257 4.897 4.640 0.000 0.000 0.324 133 D C -0.043 175.887 176.300 -0.617 0.000 1.523 133 D CA 0.589 54.332 54.000 -0.429 0.000 0.789 133 D CB 0.429 41.181 40.800 -0.081 0.000 1.171 133 D HN 0.928 nan 8.370 nan 0.000 0.447 134 G N 1.251 109.201 108.800 -1.417 0.000 2.712 134 G HA2 -0.140 3.820 3.960 0.000 0.000 0.686 134 G HA3 -0.140 3.820 3.960 0.000 0.000 0.686 134 G C -0.931 173.527 174.900 -0.736 0.000 1.321 134 G CA -0.870 43.697 45.100 -0.887 0.000 0.813 134 G HN 0.263 nan 8.290 nan 0.000 0.599 135 H N -0.448 118.501 119.070 -0.202 0.000 2.865 135 H HA 0.748 5.305 4.556 0.000 0.000 0.372 135 H C 0.901 176.148 175.328 -0.135 0.000 1.173 135 H CA 0.074 56.044 56.048 -0.130 0.000 1.147 135 H CB 1.432 31.154 29.762 -0.067 0.000 1.805 135 H HN 1.021 nan 8.280 nan 0.000 0.553 136 T N -1.409 113.172 114.554 0.047 0.000 2.813 136 T HA 0.050 4.400 4.350 0.000 0.000 0.297 136 T C 1.134 175.823 174.700 -0.018 0.000 1.036 136 T CA -0.406 61.687 62.100 -0.012 0.000 1.044 136 T CB 1.032 69.896 68.868 -0.007 0.000 0.993 136 T HN 0.492 nan 8.240 nan 0.000 0.535 137 E N 0.053 120.228 120.200 -0.043 0.000 2.110 137 E HA -0.137 4.213 4.350 0.000 0.000 0.193 137 E C 2.224 178.803 176.600 -0.035 0.000 0.988 137 E CA 1.189 57.563 56.400 -0.044 0.000 0.804 137 E CB -0.262 29.410 29.700 -0.048 0.000 0.745 137 E HN 0.754 nan 8.360 nan 0.000 0.458 138 Q N 0.160 119.943 119.800 -0.029 0.000 2.084 138 Q HA -0.130 4.210 4.340 0.000 0.000 0.202 138 Q C 1.995 177.970 176.000 -0.041 0.000 0.978 138 Q CA 2.159 57.944 55.803 -0.030 0.000 0.844 138 Q CB -0.648 28.076 28.738 -0.023 0.000 0.898 138 Q HN 0.229 nan 8.270 nan 0.000 0.426 139 T N 0.801 115.329 114.554 -0.044 0.000 2.684 139 T HA -0.143 4.207 4.350 0.000 0.000 0.267 139 T C 1.751 176.378 174.700 -0.121 0.000 1.036 139 T CA 1.605 63.655 62.100 -0.083 0.000 1.148 139 T CB -0.325 68.492 68.868 -0.086 0.000 0.863 139 T HN 0.290 nan 8.240 nan 0.000 0.436 140 I N 0.523 121.041 120.570 -0.087 0.000 2.163 140 I HA -0.218 3.952 4.170 0.000 0.000 0.243 140 I C 2.829 178.908 176.117 -0.064 0.000 1.085 140 I CA 1.444 62.700 61.300 -0.075 0.000 1.347 140 I CB -0.329 37.661 38.000 -0.017 0.000 1.044 140 I HN 0.144 nan 8.210 nan 0.000 0.408 141 R N 0.486 120.955 120.500 -0.051 0.000 2.073 141 R HA -0.144 4.197 4.340 0.000 0.000 0.234 141 R C 2.362 178.635 176.300 -0.045 0.000 1.134 141 R CA 1.339 57.413 56.100 -0.043 0.000 0.952 141 R CB -0.503 29.775 30.300 -0.036 0.000 0.850 141 R HN 0.342 nan 8.270 nan 0.000 0.433 142 L N 0.657 121.850 121.223 -0.050 0.000 2.042 142 L HA -0.224 4.116 4.340 0.000 0.000 0.210 142 L C 2.391 179.229 176.870 -0.053 0.000 1.076 142 L CA 1.354 56.166 54.840 -0.047 0.000 0.749 142 L CB -0.428 41.602 42.059 -0.048 0.000 0.893 142 L HN 0.210 nan 8.230 nan 0.000 0.432 143 L N -1.206 119.973 121.223 -0.074 0.000 2.109 143 L HA -0.176 4.164 4.340 0.000 0.000 0.207 143 L C 2.622 179.460 176.870 -0.054 0.000 1.086 143 L CA 0.969 55.765 54.840 -0.074 0.000 0.760 143 L CB -0.460 41.530 42.059 -0.114 0.000 0.910 143 L HN 0.296 nan 8.230 nan 0.000 0.437 144 Q N 0.177 119.947 119.800 -0.051 0.000 2.124 144 Q HA -0.219 4.121 4.340 0.000 0.000 0.202 144 Q C 2.198 178.177 176.000 -0.035 0.000 0.977 144 Q CA 1.594 57.373 55.803 -0.040 0.000 0.850 144 Q CB -0.072 28.644 28.738 -0.037 0.000 0.901 144 Q HN 0.477 nan 8.270 nan 0.000 0.429 145 R N 0.088 120.567 120.500 -0.034 0.000 2.297 145 R HA 0.238 4.578 4.340 0.000 0.000 0.197 145 R C 0.260 176.544 176.300 -0.028 0.000 0.943 145 R CA 0.384 56.467 56.100 -0.029 0.000 1.038 145 R CB 0.172 30.456 30.300 -0.026 0.000 0.957 145 R HN -0.020 nan 8.270 nan 0.000 0.484 146 A N 0.710 123.511 122.820 -0.031 0.000 2.407 146 A HA 0.265 4.585 4.320 0.000 0.000 0.248 146 A C -0.051 177.517 177.584 -0.027 0.000 1.082 146 A CA -0.250 51.769 52.037 -0.030 0.000 0.785 146 A CB 0.709 19.688 19.000 -0.035 0.000 1.020 146 A HN 0.354 nan 8.150 nan 0.000 0.489 147 S N 0.921 116.606 115.700 -0.026 0.000 2.484 147 S HA 0.372 4.842 4.470 0.000 0.000 0.242 147 S C -0.008 174.578 174.600 -0.023 0.000 1.158 147 S CA -0.231 57.956 58.200 -0.022 0.000 1.162 147 S CB -1.117 62.071 63.200 -0.020 0.000 0.850 147 S HN 0.638 nan 8.310 nan 0.000 0.477 148 I N -2.423 118.133 120.570 -0.025 0.000 2.892 148 I HA 0.689 4.860 4.170 0.000 0.000 0.306 148 I C -3.122 172.995 176.117 -0.001 0.000 1.078 148 I CA -3.261 58.023 61.300 -0.026 0.000 1.032 148 I CB 1.236 39.203 38.000 -0.055 0.000 1.229 148 I HN -0.213 nan 8.210 nan 0.000 0.435 149 P HA 0.209 nan 4.420 nan 0.000 0.264 149 P C -0.969 176.373 177.300 0.070 0.000 1.193 149 P CA 0.163 63.314 63.100 0.085 0.000 0.763 149 P CB 0.261 31.977 31.700 0.026 0.000 0.810 150 I N 4.105 124.744 120.570 0.114 0.000 2.378 150 I HA 0.292 4.462 4.170 0.000 0.000 0.291 150 I C -0.195 176.002 176.117 0.133 0.000 0.992 150 I CA -0.742 60.601 61.300 0.072 0.000 1.154 150 I CB 1.680 39.692 38.000 0.019 0.000 1.315 150 I HN 0.029 nan 8.210 nan 0.000 0.448 151 V N 6.016 125.992 119.914 0.104 0.000 2.483 151 V HA 0.382 4.502 4.120 0.000 0.000 0.297 151 V C -0.087 176.075 176.094 0.114 0.000 1.027 151 V CA -0.786 61.582 62.300 0.113 0.000 0.855 151 V CB 1.941 33.805 31.823 0.068 0.000 0.995 151 V HN 0.650 nan 8.190 nan 0.000 0.424 152 E N 4.857 125.134 120.200 0.128 0.000 2.175 152 E HA 0.684 5.034 4.350 0.000 0.000 0.278 152 E C -0.629 176.045 176.600 0.124 0.000 0.969 152 E CA -0.458 56.046 56.400 0.173 0.000 0.796 152 E CB 2.272 32.088 29.700 0.194 0.000 1.104 152 E HN 0.765 nan 8.360 nan 0.000 0.395 153 I N -1.610 119.063 120.570 0.171 0.000 2.957 153 I HA 0.501 4.671 4.170 0.000 0.000 0.310 153 I C -0.470 175.790 176.117 0.238 0.000 1.063 153 I CA -0.833 60.525 61.300 0.098 0.000 1.033 153 I CB 1.223 39.257 38.000 0.057 0.000 1.230 153 I HN 0.877 nan 8.210 nan 0.000 0.447 154 W N 0.903 122.206 121.300 0.005 0.000 1.828 154 W HA -0.220 4.440 4.660 -0.000 0.000 0.253 154 W C 0.283 176.613 176.519 -0.316 0.000 1.019 154 W CA 1.465 58.753 57.345 -0.096 0.000 0.447 154 W CB -1.008 28.568 29.460 0.194 0.000 2.033 154 W HN 0.913 nan 8.180 nan 0.000 1.268 155 E N 0.252 120.410 120.200 -0.071 0.000 2.390 155 E HA 0.443 4.794 4.350 0.000 0.000 0.280 155 E C -1.149 175.349 176.600 -0.169 0.000 0.992 155 E CA -0.934 55.392 56.400 -0.124 0.000 0.790 155 E CB 1.053 30.824 29.700 0.118 0.000 1.248 155 E HN 0.033 nan 8.360 nan 0.000 0.447 156 K N 3.871 124.173 120.400 -0.163 0.000 2.299 156 K HA 0.418 4.739 4.320 0.000 0.000 0.268 156 K C -2.322 174.117 176.600 -0.269 0.000 1.075 156 K CA -1.879 54.299 56.287 -0.181 0.000 0.936 156 K CB 1.076 33.509 32.500 -0.112 0.000 1.228 156 K HN 0.316 nan 8.250 nan 0.000 0.454 157 P HA -0.016 nan 4.420 nan 0.000 0.269 157 P C 0.356 177.472 177.300 -0.307 0.000 1.215 157 P CA -0.073 62.693 63.100 -0.556 0.000 0.780 157 P CB 0.923 32.141 31.700 -0.804 0.000 0.898 158 A N 2.036 124.708 122.820 -0.247 0.000 1.940 158 A HA -0.156 4.164 4.320 0.000 0.000 0.219 158 A C 0.625 177.825 177.584 -0.640 0.000 1.176 158 A CA 1.521 53.318 52.037 -0.401 0.000 0.631 158 A CB -0.821 17.960 19.000 -0.366 0.000 0.814 158 A HN 0.603 nan 8.150 nan 0.000 0.446 159 H N -0.549 118.483 119.070 -0.062 0.000 2.607 159 H HA 0.281 4.837 4.556 0.000 0.000 0.248 159 H C -2.803 172.503 175.328 -0.035 0.000 1.355 159 H CA -2.041 53.982 56.048 -0.042 0.000 1.524 159 H CB 0.165 29.916 29.762 -0.018 0.000 1.563 159 H HN 0.341 nan 8.280 nan 0.000 0.509 160 P HA 0.134 nan 4.420 nan 0.000 0.271 160 P C 1.202 178.542 177.300 0.067 0.000 1.216 160 P CA -0.255 62.864 63.100 0.031 0.000 0.776 160 P CB 1.667 33.405 31.700 0.064 0.000 0.881 161 I N 0.630 121.240 120.570 0.067 0.000 2.286 161 I HA -0.047 4.123 4.170 0.000 0.000 0.245 161 I C 1.747 177.847 176.117 -0.028 0.000 1.104 161 I CA 1.906 63.222 61.300 0.027 0.000 1.397 161 I CB -0.392 37.619 38.000 0.019 0.000 1.072 161 I HN 0.568 nan 8.210 nan 0.000 0.417 162 G N -1.383 107.386 108.800 -0.051 0.000 3.341 162 G HA2 0.289 4.249 3.960 0.000 0.000 0.186 162 G HA3 0.289 4.249 3.960 0.000 0.000 0.186 162 G C -0.389 174.337 174.900 -0.291 0.000 1.430 162 G CA -0.379 44.585 45.100 -0.227 0.000 0.961 162 G HN 0.019 nan 8.290 nan 0.000 0.767 163 H N 0.451 119.486 119.070 -0.058 0.000 2.495 163 H HA 0.564 5.120 4.556 0.000 0.000 0.350 163 H C -0.202 175.114 175.328 -0.020 0.000 1.202 163 H CA 0.714 56.682 56.048 -0.134 0.000 1.322 163 H CB 1.493 31.182 29.762 -0.123 0.000 1.544 163 H HN 0.593 nan 8.280 nan 0.000 0.565 164 T N -1.724 112.912 114.554 0.137 0.000 2.903 164 T HA 0.565 4.915 4.350 0.000 0.000 0.299 164 T C -0.769 173.972 174.700 0.067 0.000 1.093 164 T CA -0.879 61.302 62.100 0.135 0.000 1.002 164 T CB 1.372 70.352 68.868 0.186 0.000 1.127 164 T HN 0.282 nan 8.240 nan 0.000 0.488 165 V N 1.564 121.479 119.914 0.001 0.000 2.524 165 V HA 0.864 4.984 4.120 0.000 0.000 0.297 165 V C 0.605 176.608 176.094 -0.153 0.000 1.035 165 V CA 0.306 62.569 62.300 -0.062 0.000 0.867 165 V CB 0.771 32.540 31.823 -0.089 0.000 1.004 165 V HN 1.580 nan 8.190 nan 0.000 0.426 166 G N 4.163 112.883 108.800 -0.133 0.000 2.564 166 G HA2 0.546 4.506 3.960 0.000 0.000 0.139 166 G HA3 0.546 4.506 3.960 0.000 0.000 0.139 166 G C -1.469 173.422 174.900 -0.015 0.000 1.147 166 G CA 0.239 45.200 45.100 -0.231 0.000 1.031 166 G HN 1.278 nan 8.290 nan 0.000 0.482 167 F N -1.258 118.713 119.950 0.035 0.000 2.741 167 F HA 0.827 5.354 4.527 0.000 0.000 0.313 167 F C -0.243 175.619 175.800 0.104 0.000 1.153 167 F CA -0.790 57.249 58.000 0.064 0.000 0.931 167 F CB 1.501 40.553 39.000 0.087 0.000 1.335 167 F HN 0.720 nan 8.300 nan 0.000 0.460 168 S N 1.320 117.223 115.700 0.337 0.000 2.455 168 S HA 0.211 4.681 4.470 0.000 0.000 0.278 168 S C 0.558 175.416 174.600 0.429 0.000 1.216 168 S CA -0.420 57.924 58.200 0.240 0.000 1.055 168 S CB -0.241 63.056 63.200 0.161 0.000 0.939 168 S HN 0.708 nan 8.310 nan 0.000 0.494 169 N N 3.649 122.546 118.700 0.328 0.000 2.216 169 N HA -0.109 4.632 4.740 0.000 0.000 0.183 169 N C 1.635 177.329 175.510 0.306 0.000 1.017 169 N CA 0.591 53.881 53.050 0.399 0.000 0.861 169 N CB -0.067 38.548 38.487 0.214 0.000 0.986 169 N HN 0.720 nan 8.380 nan 0.000 0.428 170 E N 2.001 122.319 120.200 0.198 0.000 2.058 170 E HA -0.189 4.161 4.350 0.000 0.000 0.194 170 E C 1.954 178.686 176.600 0.219 0.000 0.997 170 E CA 1.027 57.520 56.400 0.154 0.000 0.801 170 E CB -0.052 29.689 29.700 0.068 0.000 0.746 170 E HN 0.239 nan 8.360 nan 0.000 0.450 171 R N -0.089 120.535 120.500 0.206 0.000 2.096 171 R HA -0.104 4.237 4.340 0.000 0.000 0.235 171 R C 2.325 178.828 176.300 0.338 0.000 1.127 171 R CA 1.314 57.553 56.100 0.231 0.000 0.968 171 R CB -0.243 30.157 30.300 0.167 0.000 0.861 171 R HN 0.166 nan 8.270 nan 0.000 0.440 172 A N 0.591 123.636 122.820 0.375 0.000 1.877 172 A HA -0.126 4.194 4.320 0.000 0.000 0.216 172 A C 2.308 180.184 177.584 0.486 0.000 1.186 172 A CA 1.772 54.043 52.037 0.390 0.000 0.620 172 A CB -0.745 18.570 19.000 0.524 0.000 0.822 172 A HN 0.519 nan 8.150 nan 0.000 0.443 173 A N -1.799 121.378 122.820 0.595 0.000 1.929 173 A HA -0.015 4.305 4.320 0.000 0.000 0.216 173 A C 2.103 180.018 177.584 0.552 0.000 1.176 173 A CA 1.490 53.946 52.037 0.699 0.000 0.628 173 A CB -0.753 18.564 19.000 0.529 0.000 0.816 173 A HN 0.729 nan 8.150 nan 0.000 0.444 174 Y N 1.357 121.822 120.300 0.274 0.000 2.128 174 Y HA -0.254 4.296 4.550 0.000 0.000 0.284 174 Y C 1.853 177.840 175.900 0.145 0.000 1.154 174 Y CA 2.152 60.355 58.100 0.172 0.000 1.149 174 Y CB -0.224 38.303 38.460 0.112 0.000 0.976 174 Y HN 0.341 nan 8.280 nan 0.000 0.505 175 D N -0.022 120.503 120.400 0.208 0.000 2.104 175 D HA -0.216 4.424 4.640 0.000 0.000 0.194 175 D C 2.148 178.448 176.300 0.001 0.000 0.994 175 D CA 1.811 55.843 54.000 0.054 0.000 0.830 175 D CB -0.491 40.382 40.800 0.122 0.000 0.959 175 D HN 0.425 nan 8.370 nan 0.000 0.452 176 M N 0.585 120.208 119.600 0.039 0.000 2.117 176 M HA -0.107 4.373 4.480 0.000 0.000 0.262 176 M C 1.945 178.164 176.300 -0.135 0.000 1.065 176 M CA 1.589 56.825 55.300 -0.107 0.000 1.114 176 M CB -0.815 31.611 32.600 -0.289 0.000 1.361 176 M HN -0.142 nan 8.290 nan 0.000 0.408 177 T N 1.023 115.563 114.554 -0.024 0.000 2.720 177 T HA -0.117 4.233 4.350 0.000 0.000 0.268 177 T C 1.696 176.365 174.700 -0.052 0.000 1.037 177 T CA 1.651 63.775 62.100 0.039 0.000 1.144 177 T CB -0.501 68.495 68.868 0.214 0.000 0.864 177 T HN 0.414 nan 8.240 nan 0.000 0.444 178 N N 1.370 119.979 118.700 -0.151 0.000 2.166 178 N HA 0.014 4.755 4.740 0.000 0.000 0.186 178 N C 2.144 177.612 175.510 -0.071 0.000 1.019 178 N CA 1.264 54.209 53.050 -0.176 0.000 0.856 178 N CB -0.597 37.697 38.487 -0.321 0.000 0.993 178 N HN 0.436 nan 8.380 nan 0.000 0.426 179 A N 1.294 124.099 122.820 -0.024 0.000 1.908 179 A HA -0.083 4.237 4.320 0.000 0.000 0.218 179 A C 2.374 179.983 177.584 0.041 0.000 1.181 179 A CA 0.982 53.042 52.037 0.039 0.000 0.627 179 A CB -0.741 18.387 19.000 0.213 0.000 0.818 179 A HN 0.226 nan 8.150 nan 0.000 0.445 180 L N -0.761 120.493 121.223 0.051 0.000 2.046 180 L HA -0.184 4.156 4.340 0.000 0.000 0.208 180 L C 2.573 179.570 176.870 0.212 0.000 1.077 180 L CA 1.110 56.020 54.840 0.117 0.000 0.747 180 L CB -0.633 41.418 42.059 -0.013 0.000 0.896 180 L HN 0.361 nan 8.230 nan 0.000 0.432 181 L N -0.172 121.108 121.223 0.095 0.000 2.046 181 L HA -0.204 4.136 4.340 0.000 0.000 0.208 181 L C 2.847 179.733 176.870 0.028 0.000 1.077 181 L CA 1.188 56.066 54.840 0.064 0.000 0.747 181 L CB -0.732 41.326 42.059 -0.001 0.000 0.896 181 L HN 0.258 nan 8.230 nan 0.000 0.432 182 A N -0.095 122.726 122.820 0.002 0.000 2.070 182 A HA -0.162 4.158 4.320 0.000 0.000 0.220 182 A C 2.247 179.805 177.584 -0.045 0.000 1.159 182 A CA 1.244 53.262 52.037 -0.031 0.000 0.656 182 A CB -0.406 18.566 19.000 -0.047 0.000 0.800 182 A HN 0.354 nan 8.150 nan 0.000 0.453 183 R N -1.662 118.835 120.500 -0.006 0.000 2.310 183 R HA 0.236 4.576 4.340 0.000 0.000 0.202 183 R C 1.200 177.386 176.300 -0.191 0.000 0.933 183 R CA 0.576 56.649 56.100 -0.044 0.000 1.054 183 R CB 0.077 30.432 30.300 0.092 0.000 0.985 183 R HN 0.646 nan 8.270 nan 0.000 0.489 184 G N 0.121 108.840 108.800 -0.136 0.000 2.176 184 G HA2 -0.259 3.701 3.960 0.000 0.000 0.232 184 G HA3 -0.259 3.701 3.960 0.000 0.000 0.232 184 G C -0.053 174.687 174.900 -0.267 0.000 0.986 184 G CA -0.591 44.380 45.100 -0.214 0.000 0.643 184 G HN 0.170 nan 8.290 nan 0.000 0.522 185 F N 0.579 120.521 119.950 -0.014 0.000 2.495 185 F HA 0.568 5.096 4.527 0.000 0.000 0.365 185 F C 1.618 177.425 175.800 0.013 0.000 1.090 185 F CA 0.301 58.306 58.000 0.007 0.000 1.235 185 F CB 1.051 40.063 39.000 0.020 0.000 1.119 185 F HN 0.054 nan 8.300 nan 0.000 0.562 186 R N 1.322 121.923 120.500 0.168 0.000 2.167 186 R HA 0.147 4.487 4.340 0.000 0.000 0.195 186 R C 0.340 176.715 176.300 0.125 0.000 1.027 186 R CA 0.171 56.337 56.100 0.109 0.000 1.114 186 R CB 0.355 30.689 30.300 0.056 0.000 1.075 186 R HN 0.350 nan 8.270 nan 0.000 0.538 187 K N 2.381 122.863 120.400 0.137 0.000 2.518 187 K HA 0.232 4.552 4.320 0.000 0.000 0.244 187 K C -0.453 176.224 176.600 0.128 0.000 1.232 187 K CA 0.051 56.409 56.287 0.117 0.000 1.189 187 K CB 0.119 32.684 32.500 0.109 0.000 1.737 187 K HN 0.265 nan 8.250 nan 0.000 0.333 188 I N 0.999 121.670 120.570 0.169 0.000 2.395 188 I HA 0.121 4.291 4.170 0.000 0.000 0.289 188 I C 0.181 176.421 176.117 0.205 0.000 1.023 188 I CA -0.823 60.607 61.300 0.216 0.000 1.350 188 I CB 1.175 39.383 38.000 0.346 0.000 1.409 188 I HN -0.151 nan 8.210 nan 0.000 0.507 189 V N 6.748 126.686 119.914 0.040 0.000 2.448 189 V HA 0.293 4.413 4.120 0.000 0.000 0.295 189 V C -0.446 175.495 176.094 -0.255 0.000 1.025 189 V CA -0.664 61.543 62.300 -0.155 0.000 0.859 189 V CB 1.679 33.346 31.823 -0.259 0.000 0.988 189 V HN 0.424 nan 8.190 nan 0.000 0.431 190 F N 5.867 125.374 119.950 -0.738 0.000 2.410 190 F HA 0.636 5.163 4.527 0.000 0.000 0.348 190 F C -0.377 175.163 175.800 -0.434 0.000 1.106 190 F CA -0.533 56.963 58.000 -0.839 0.000 1.163 190 F CB 1.270 39.384 39.000 -1.476 0.000 1.129 190 F HN 0.411 nan 8.300 nan 0.000 0.516 191 L N 6.841 127.469 121.223 -0.991 0.000 2.298 191 L HA 0.826 5.166 4.340 0.000 0.000 0.284 191 L C -0.392 175.995 176.870 -0.806 0.000 1.013 191 L CA 0.068 54.533 54.840 -0.625 0.000 0.824 191 L CB 0.823 42.630 42.059 -0.419 0.000 1.221 191 L HN 0.700 nan 8.230 nan 0.000 0.418 192 G N 3.540 112.116 108.800 -0.374 0.000 2.870 192 G HA2 0.562 4.522 3.960 0.000 0.000 0.299 192 G HA3 0.562 4.522 3.960 0.000 0.000 0.299 192 G C -1.414 173.431 174.900 -0.092 0.000 1.324 192 G CA -0.604 44.388 45.100 -0.180 0.000 0.808 192 G HN 0.508 nan 8.290 nan 0.000 0.535 193 E N 0.042 120.215 120.200 -0.046 0.000 2.212 193 E HA 0.435 4.785 4.350 0.000 0.000 0.270 193 E C -0.351 176.224 176.600 -0.042 0.000 0.956 193 E CA -0.581 55.781 56.400 -0.064 0.000 0.825 193 E CB 2.113 31.763 29.700 -0.084 0.000 1.167 193 E HN 0.262 nan 8.360 nan 0.000 0.400 194 K N 1.219 121.591 120.400 -0.046 0.000 2.102 194 K HA 0.101 4.421 4.320 0.000 0.000 0.244 194 K C -0.586 175.988 176.600 -0.043 0.000 1.021 194 K CA -0.477 55.787 56.287 -0.038 0.000 0.913 194 K CB 0.428 32.908 32.500 -0.033 0.000 1.062 194 K HN 0.506 nan 8.250 nan 0.000 0.485 195 D N 2.108 122.485 120.400 -0.038 0.000 2.689 195 D HA -0.141 4.499 4.640 0.000 0.000 0.237 195 D C -0.263 176.018 176.300 -0.032 0.000 1.148 195 D CA 1.202 55.183 54.000 -0.032 0.000 0.656 195 D CB -0.859 39.927 40.800 -0.023 0.000 1.050 195 D HN 0.702 nan 8.370 nan 0.000 0.426 196 D N -1.020 119.351 120.400 -0.048 0.000 2.538 196 D HA 0.030 4.670 4.640 0.000 0.000 0.231 196 D C -0.114 176.144 176.300 -0.070 0.000 1.229 196 D CA -0.427 53.549 54.000 -0.041 0.000 0.828 196 D CB 0.176 40.951 40.800 -0.042 0.000 1.035 196 D HN -0.094 nan 8.370 nan 0.000 0.495 197 D N 0.674 120.997 120.400 -0.128 0.000 2.533 197 D HA -0.080 4.560 4.640 0.000 0.000 0.236 197 D C 0.573 176.766 176.300 -0.178 0.000 1.137 197 D CA 0.557 54.346 54.000 -0.353 0.000 0.867 197 D CB 0.123 40.645 40.800 -0.463 0.000 1.170 197 D HN 0.356 nan 8.370 nan 0.000 0.474 198 W N -1.443 119.857 121.300 0.000 0.000 1.828 198 W HA -0.289 4.372 4.660 0.000 0.000 0.253 198 W C 0.863 177.360 176.519 -0.037 0.000 1.019 198 W CA 0.508 57.848 57.345 -0.008 0.000 0.447 198 W CB -2.479 26.957 29.460 -0.039 0.000 2.033 198 W HN 0.469 nan 8.180 nan 0.000 1.268 199 T N -2.406 112.222 114.554 0.123 0.000 2.881 199 T HA 0.552 4.902 4.350 0.000 0.000 0.278 199 T C 1.019 175.785 174.700 0.110 0.000 0.982 199 T CA -0.189 61.966 62.100 0.091 0.000 0.989 199 T CB 1.710 70.630 68.868 0.085 0.000 1.058 199 T HN 0.136 nan 8.240 nan 0.000 0.529 200 R N 0.365 120.945 120.500 0.133 0.000 2.120 200 R HA -0.003 4.337 4.340 0.000 0.000 0.234 200 R C 2.675 179.001 176.300 0.045 0.000 1.123 200 R CA 1.426 57.600 56.100 0.123 0.000 0.975 200 R CB -0.967 29.425 30.300 0.153 0.000 0.866 200 R HN 0.884 nan 8.270 nan 0.000 0.446 201 G N 0.744 109.563 108.800 0.031 0.000 2.418 201 G HA2 -0.282 3.678 3.960 0.000 0.000 0.217 201 G HA3 -0.282 3.678 3.960 0.000 0.000 0.217 201 G C 1.549 176.452 174.900 0.004 0.000 1.158 201 G CA 0.771 45.873 45.100 0.005 0.000 0.771 201 G HN 0.411 nan 8.290 nan 0.000 0.545 202 A N 1.129 123.943 122.820 -0.009 0.000 1.940 202 A HA 0.225 4.545 4.320 0.000 0.000 0.219 202 A C 2.794 180.345 177.584 -0.055 0.000 1.176 202 A CA 2.290 54.297 52.037 -0.050 0.000 0.631 202 A CB -0.707 18.242 19.000 -0.085 0.000 0.814 202 A HN 0.790 nan 8.150 nan 0.000 0.446 203 A N -0.191 122.625 122.820 -0.006 0.000 1.898 203 A HA -0.134 4.186 4.320 0.000 0.000 0.216 203 A C 2.234 179.809 177.584 -0.015 0.000 1.181 203 A CA 1.443 53.488 52.037 0.013 0.000 0.620 203 A CB -0.419 18.624 19.000 0.071 0.000 0.819 203 A HN 0.567 nan 8.150 nan 0.000 0.442 204 R N -0.824 119.648 120.500 -0.046 0.000 2.073 204 R HA -0.115 4.225 4.340 0.000 0.000 0.234 204 R C 2.525 178.604 176.300 -0.368 0.000 1.134 204 R CA 1.482 57.530 56.100 -0.086 0.000 0.952 204 R CB -0.390 29.865 30.300 -0.076 0.000 0.850 204 R HN 0.598 nan 8.270 nan 0.000 0.433 205 R N 1.052 121.223 120.500 -0.547 0.000 2.103 205 R HA -0.170 4.170 4.340 0.000 0.000 0.242 205 R C 2.150 178.254 176.300 -0.327 0.000 1.142 205 R CA 1.786 57.385 56.100 -0.837 0.000 0.960 205 R CB -0.321 29.721 30.300 -0.431 0.000 0.858 205 R HN 0.255 nan 8.270 nan 0.000 0.439 206 A N 0.219 122.943 122.820 -0.159 0.000 1.933 206 A HA -0.073 4.247 4.320 0.000 0.000 0.218 206 A C 2.371 179.954 177.584 -0.002 0.000 1.175 206 A CA 1.715 53.715 52.037 -0.061 0.000 0.628 206 A CB -1.143 17.831 19.000 -0.044 0.000 0.814 206 A HN 0.616 nan 8.150 nan 0.000 0.444 207 G N -1.177 107.647 108.800 0.039 0.000 2.402 207 G HA2 -0.189 3.771 3.960 0.000 0.000 0.216 207 G HA3 -0.189 3.771 3.960 0.000 0.000 0.216 207 G C 1.455 176.500 174.900 0.241 0.000 1.162 207 G CA 1.092 46.299 45.100 0.178 0.000 0.777 207 G HN 0.542 nan 8.290 nan 0.000 0.539 208 F N 1.659 121.605 119.950 -0.005 0.000 2.095 208 F HA -0.028 4.500 4.527 0.000 0.000 0.298 208 F C 2.626 178.437 175.800 0.018 0.000 1.104 208 F CA 2.015 60.027 58.000 0.020 0.000 1.232 208 F CB -0.122 38.738 39.000 -0.233 0.000 0.987 208 F HN 0.024 nan 8.300 nan 0.000 0.475 209 K N -0.028 120.328 120.400 -0.073 0.000 2.057 209 K HA -0.219 4.101 4.320 0.000 0.000 0.207 209 K C 2.341 178.870 176.600 -0.119 0.000 1.049 209 K CA 1.580 57.771 56.287 -0.160 0.000 0.931 209 K CB -0.320 32.172 32.500 -0.012 0.000 0.714 209 K HN 0.279 nan 8.250 nan 0.000 0.440 210 R N 0.896 121.395 120.500 -0.002 0.000 2.081 210 R HA -0.131 4.209 4.340 0.000 0.000 0.235 210 R C 2.217 178.602 176.300 0.141 0.000 1.131 210 R CA 1.447 57.589 56.100 0.070 0.000 0.960 210 R CB -0.244 30.100 30.300 0.073 0.000 0.856 210 R HN 0.176 nan 8.270 nan 0.000 0.436 211 A N 0.918 123.839 122.820 0.167 0.000 1.908 211 A HA -0.182 4.138 4.320 0.000 0.000 0.218 211 A C 2.176 179.687 177.584 -0.121 0.000 1.181 211 A CA 1.615 53.642 52.037 -0.018 0.000 0.627 211 A CB -0.400 18.499 19.000 -0.168 0.000 0.818 211 A HN 0.304 nan 8.150 nan 0.000 0.445 212 M N -0.981 118.465 119.600 -0.257 0.000 2.132 212 M HA -0.090 4.390 4.480 0.000 0.000 0.263 212 M C 2.261 178.484 176.300 -0.128 0.000 1.065 212 M CA 1.798 56.940 55.300 -0.263 0.000 1.122 212 M CB -1.219 31.098 32.600 -0.472 0.000 1.365 212 M HN 0.599 nan 8.290 nan 0.000 0.411 213 R N 0.844 121.286 120.500 -0.096 0.000 2.083 213 R HA -0.166 4.174 4.340 0.000 0.000 0.237 213 R C 1.868 178.160 176.300 -0.013 0.000 1.137 213 R CA 1.808 57.885 56.100 -0.040 0.000 0.951 213 R CB -0.112 30.173 30.300 -0.024 0.000 0.851 213 R HN 0.451 nan 8.270 nan 0.000 0.434 214 E N -0.379 119.828 120.200 0.012 0.000 2.204 214 E HA -0.135 4.215 4.350 0.000 0.000 0.194 214 E C 1.585 178.189 176.600 0.008 0.000 0.989 214 E CA 0.949 57.368 56.400 0.033 0.000 0.824 214 E CB 0.020 29.778 29.700 0.097 0.000 0.756 214 E HN 0.476 nan 8.360 nan 0.000 0.477 215 A N 0.312 123.121 122.820 -0.017 0.000 2.238 215 A HA 0.225 4.545 4.320 0.000 0.000 0.208 215 A C 1.693 179.266 177.584 -0.018 0.000 1.177 215 A CA 0.758 52.780 52.037 -0.025 0.000 0.804 215 A CB -0.279 18.694 19.000 -0.044 0.000 0.823 215 A HN 0.312 nan 8.150 nan 0.000 0.482 216 G N -1.250 107.540 108.800 -0.016 0.000 2.147 216 G HA2 -0.218 3.742 3.960 0.000 0.000 0.244 216 G HA3 -0.218 3.742 3.960 0.000 0.000 0.244 216 G C 0.059 174.953 174.900 -0.010 0.000 1.005 216 G CA 0.579 45.673 45.100 -0.009 0.000 0.713 216 G HN 0.449 nan 8.290 nan 0.000 0.515 217 L N -0.720 120.489 121.223 -0.024 0.000 2.376 217 L HA 0.520 4.860 4.340 0.000 0.000 0.267 217 L C 0.674 177.531 176.870 -0.022 0.000 1.035 217 L CA -1.334 53.494 54.840 -0.020 0.000 0.800 217 L CB 0.816 42.856 42.059 -0.031 0.000 1.290 217 L HN 0.098 nan 8.230 nan 0.000 0.462 218 N N 1.688 120.388 118.700 0.000 0.000 2.405 218 N HA 0.122 4.862 4.740 0.000 0.000 0.260 218 N C -1.933 173.579 175.510 0.002 0.000 1.152 218 N CA -1.721 51.341 53.050 0.020 0.000 0.948 218 N CB 1.044 39.567 38.487 0.060 0.000 1.111 218 N HN 0.231 nan 8.380 nan 0.000 0.485 219 P HA 0.017 nan 4.420 nan 0.000 0.236 219 P C -0.157 177.213 177.300 0.117 0.000 1.177 219 P CA 0.511 63.592 63.100 -0.031 0.000 0.773 219 P CB 0.274 31.945 31.700 -0.047 0.000 0.878 220 D N 0.821 121.290 120.400 0.117 0.000 2.845 220 D HA 0.048 4.688 4.640 0.000 0.000 0.235 220 D C -0.276 176.145 176.300 0.202 0.000 1.158 220 D CA 0.010 54.103 54.000 0.156 0.000 0.990 220 D CB -0.656 40.218 40.800 0.123 0.000 1.094 220 D HN 0.062 nan 8.370 nan 0.000 0.486 221 Q N 2.104 122.023 119.800 0.200 0.000 2.771 221 Q HA 0.290 4.630 4.340 0.000 0.000 0.247 221 Q C -0.901 175.055 176.000 -0.073 0.000 0.986 221 Q CA -0.511 55.266 55.803 -0.045 0.000 0.713 221 Q CB 1.231 29.945 28.738 -0.040 0.000 1.241 221 Q HN 0.481 nan 8.270 nan 0.000 0.488 222 E N 1.051 121.244 120.200 -0.011 0.000 2.401 222 E HA 0.557 4.907 4.350 0.000 0.000 0.280 222 E C -1.308 175.393 176.600 0.168 0.000 1.039 222 E CA -0.882 55.545 56.400 0.044 0.000 0.814 222 E CB 1.418 31.190 29.700 0.121 0.000 1.275 222 E HN 0.068 nan 8.360 nan 0.000 0.448 223 I N 1.160 121.779 120.570 0.082 0.000 2.582 223 I HA 0.449 4.619 4.170 0.000 0.000 0.292 223 I C -0.585 175.538 176.117 0.011 0.000 1.066 223 I CA -0.692 60.655 61.300 0.077 0.000 1.053 223 I CB 1.810 39.848 38.000 0.063 0.000 1.241 223 I HN 0.613 nan 8.210 nan 0.000 0.421 224 R N 6.502 127.011 120.500 0.014 0.000 2.534 224 R HA 0.862 5.202 4.340 0.000 0.000 0.301 224 R C -0.826 175.459 176.300 -0.026 0.000 0.961 224 R CA -0.689 55.405 56.100 -0.010 0.000 0.871 224 R CB 2.795 33.098 30.300 0.004 0.000 1.170 224 R HN 0.630 nan 8.270 nan 0.000 0.446 225 L N -1.412 119.782 121.223 -0.048 0.000 2.654 225 L HA 0.858 5.198 4.340 0.000 0.000 0.257 225 L C 0.301 177.134 176.870 -0.061 0.000 1.093 225 L CA -0.617 54.194 54.840 -0.048 0.000 0.903 225 L CB 1.453 43.483 42.059 -0.048 0.000 1.520 225 L HN 0.703 nan 8.230 nan 0.000 0.402 226 G N 0.370 109.135 108.800 -0.057 0.000 2.574 226 G HA2 0.218 4.178 3.960 0.000 0.000 0.282 226 G HA3 0.218 4.178 3.960 0.000 0.000 0.282 226 G C -0.181 174.676 174.900 -0.072 0.000 1.257 226 G CA 0.818 45.878 45.100 -0.066 0.000 0.956 226 G HN 2.138 nan 8.290 nan 0.000 0.560 227 A N -0.915 121.848 122.820 -0.095 0.000 2.609 227 A HA 0.856 5.176 4.320 0.000 0.000 0.291 227 A C -3.109 174.370 177.584 -0.175 0.000 1.096 227 A CA -0.434 51.540 52.037 -0.106 0.000 0.684 227 A CB 1.369 20.319 19.000 -0.083 0.000 1.282 227 A HN 0.751 nan 8.150 nan 0.000 0.412 228 P HA 0.279 nan 4.420 nan 0.000 0.264 228 P C -2.539 174.357 177.300 -0.673 0.000 1.193 228 P CA -0.352 62.504 63.100 -0.408 0.000 0.763 228 P CB 0.006 31.516 31.700 -0.316 0.000 0.810 229 P HA 0.227 nan 4.420 nan 0.000 0.294 229 P C -0.705 176.420 177.300 -0.292 0.000 1.294 229 P CA -0.689 62.088 63.100 -0.539 0.000 0.827 229 P CB 0.727 32.133 31.700 -0.491 0.000 0.992 230 L N 2.776 123.863 121.223 -0.227 0.000 2.540 230 L HA 0.101 4.441 4.340 0.000 0.000 0.276 230 L C 0.876 177.649 176.870 -0.163 0.000 1.212 230 L CA 1.089 55.824 54.840 -0.175 0.000 0.893 230 L CB -0.179 41.779 42.059 -0.169 0.000 1.138 230 L HN 0.564 nan 8.230 nan 0.000 0.491 231 S N 3.887 119.511 115.700 -0.127 0.000 2.730 231 S HA 0.452 4.922 4.470 0.000 0.000 0.284 231 S C 1.410 175.966 174.600 -0.074 0.000 1.153 231 S CA -0.714 57.424 58.200 -0.103 0.000 0.995 231 S CB 0.708 63.862 63.200 -0.077 0.000 1.058 231 S HN 0.537 nan 8.310 nan 0.000 0.552 232 I N 0.752 121.299 120.570 -0.038 0.000 2.163 232 I HA -0.193 3.978 4.170 0.000 0.000 0.243 232 I C 2.875 178.978 176.117 -0.022 0.000 1.085 232 I CA 1.915 63.225 61.300 0.017 0.000 1.347 232 I CB -0.419 37.651 38.000 0.116 0.000 1.044 232 I HN 0.870 nan 8.210 nan 0.000 0.408 233 E N 0.821 121.006 120.200 -0.026 0.000 2.118 233 E HA -0.262 4.088 4.350 0.000 0.000 0.195 233 E C 1.645 178.214 176.600 -0.051 0.000 0.992 233 E CA 1.433 57.811 56.400 -0.037 0.000 0.804 233 E CB 0.076 29.759 29.700 -0.029 0.000 0.741 233 E HN 0.434 nan 8.360 nan 0.000 0.458 234 D N -0.496 119.869 120.400 -0.059 0.000 2.144 234 D HA -0.122 4.518 4.640 0.000 0.000 0.199 234 D C 1.834 178.089 176.300 -0.075 0.000 0.984 234 D CA 1.236 55.194 54.000 -0.069 0.000 0.834 234 D CB -0.549 40.200 40.800 -0.084 0.000 0.955 234 D HN 0.350 nan 8.370 nan 0.000 0.465 235 G N 0.920 109.672 108.800 -0.079 0.000 2.418 235 G HA2 -0.215 3.745 3.960 0.000 0.000 0.217 235 G HA3 -0.215 3.745 3.960 0.000 0.000 0.217 235 G C 1.904 176.754 174.900 -0.083 0.000 1.158 235 G CA 0.735 45.784 45.100 -0.085 0.000 0.771 235 G HN 0.225 nan 8.290 nan 0.000 0.545 236 V N 1.572 121.436 119.914 -0.083 0.000 2.287 236 V HA -0.176 3.944 4.120 0.000 0.000 0.248 236 V C 3.322 179.378 176.094 -0.062 0.000 1.053 236 V CA 2.150 64.401 62.300 -0.082 0.000 1.027 236 V CB -0.873 30.903 31.823 -0.079 0.000 0.646 236 V HN 0.475 nan 8.190 nan 0.000 0.447 237 A N -0.381 122.405 122.820 -0.056 0.000 2.015 237 A HA 0.015 4.335 4.320 0.000 0.000 0.219 237 A C 2.322 179.880 177.584 -0.044 0.000 1.163 237 A CA 1.685 53.695 52.037 -0.046 0.000 0.646 237 A CB -0.548 18.426 19.000 -0.043 0.000 0.806 237 A HN 0.577 nan 8.150 nan 0.000 0.448 238 A N -0.228 122.561 122.820 -0.052 0.000 2.014 238 A HA 0.293 4.613 4.320 0.000 0.000 0.218 238 A C 2.386 179.949 177.584 -0.033 0.000 1.163 238 A CA 1.506 53.515 52.037 -0.047 0.000 0.652 238 A CB -0.755 18.204 19.000 -0.068 0.000 0.808 238 A HN 0.916 nan 8.150 nan 0.000 0.449 239 A N 0.148 122.945 122.820 -0.039 0.000 1.892 239 A HA -0.216 4.104 4.320 0.000 0.000 0.218 239 A C 1.917 179.494 177.584 -0.013 0.000 1.188 239 A CA 2.077 54.097 52.037 -0.029 0.000 0.631 239 A CB -0.502 18.475 19.000 -0.039 0.000 0.822 239 A HN 0.500 nan 8.150 nan 0.000 0.447 240 E N -0.299 119.890 120.200 -0.017 0.000 2.152 240 E HA -0.019 4.331 4.350 0.000 0.000 0.192 240 E C 1.947 178.542 176.600 -0.009 0.000 0.983 240 E CA 0.685 57.078 56.400 -0.013 0.000 0.818 240 E CB -0.227 29.462 29.700 -0.018 0.000 0.758 240 E HN 0.646 nan 8.360 nan 0.000 0.467 241 L N 0.072 121.289 121.223 -0.009 0.000 2.046 241 L HA -0.160 4.180 4.340 0.000 0.000 0.208 241 L C 2.228 179.109 176.870 0.019 0.000 1.077 241 L CA 1.013 55.849 54.840 -0.006 0.000 0.747 241 L CB -0.416 41.639 42.059 -0.007 0.000 0.896 241 L HN 0.174 nan 8.230 nan 0.000 0.432 242 I N -0.276 120.323 120.570 0.048 0.000 2.202 242 I HA -0.289 3.881 4.170 0.000 0.000 0.242 242 I C 2.348 178.538 176.117 0.121 0.000 1.091 242 I CA 1.355 62.732 61.300 0.128 0.000 1.368 242 I CB -0.197 37.857 38.000 0.091 0.000 1.058 242 I HN 0.196 nan 8.210 nan 0.000 0.410 243 L N -0.127 121.132 121.223 0.060 0.000 2.291 243 L HA -0.151 4.189 4.340 0.000 0.000 0.214 243 L C 2.615 179.498 176.870 0.022 0.000 1.120 243 L CA 0.668 55.539 54.840 0.051 0.000 0.799 243 L CB -0.478 41.599 42.059 0.030 0.000 0.925 243 L HN 0.309 nan 8.230 nan 0.000 0.446 244 Q N -0.062 119.735 119.800 -0.006 0.000 2.049 244 Q HA -0.206 4.134 4.340 0.000 0.000 0.198 244 Q C 2.037 177.982 176.000 -0.092 0.000 0.971 244 Q CA 1.466 57.246 55.803 -0.038 0.000 0.833 244 Q CB 0.019 28.733 28.738 -0.040 0.000 0.896 244 Q HN 0.534 nan 8.270 nan 0.000 0.434 245 E N -0.770 119.334 120.200 -0.160 0.000 2.076 245 E HA -0.114 4.236 4.350 0.000 0.000 0.190 245 E C -0.229 176.048 176.600 -0.537 0.000 0.979 245 E CA 0.519 56.672 56.400 -0.411 0.000 0.807 245 E CB 0.340 29.672 29.700 -0.615 0.000 0.761 245 E HN 0.222 nan 8.360 nan 0.000 0.454 246 Y N 0.044 120.357 120.300 0.023 0.000 2.638 246 Y HA 0.273 4.823 4.550 0.000 0.000 0.367 246 Y C -1.985 173.934 175.900 0.031 0.000 1.001 246 Y CA -2.306 55.814 58.100 0.034 0.000 1.133 246 Y CB 1.255 39.742 38.460 0.045 0.000 1.199 246 Y HN 0.124 nan 8.280 nan 0.000 0.642 247 P HA -0.104 nan 4.420 nan 0.000 0.225 247 P C 0.231 177.584 177.300 0.088 0.000 1.148 247 P CA 1.354 64.501 63.100 0.078 0.000 0.779 247 P CB 0.566 32.290 31.700 0.041 0.000 0.780 248 D N -0.967 119.501 120.400 0.113 0.000 2.363 248 D HA 0.041 4.681 4.640 0.000 0.000 0.214 248 D C 0.275 176.641 176.300 0.110 0.000 1.093 248 D CA 0.280 54.339 54.000 0.098 0.000 0.837 248 D CB -0.317 40.537 40.800 0.090 0.000 0.948 248 D HN 0.080 nan 8.370 nan 0.000 0.507 249 T N 1.838 116.468 114.554 0.127 0.000 2.933 249 T HA -0.010 4.340 4.350 0.000 0.000 0.306 249 T C 1.048 175.813 174.700 0.108 0.000 1.045 249 T CA 0.255 62.422 62.100 0.111 0.000 1.143 249 T CB 0.923 69.850 68.868 0.098 0.000 1.003 249 T HN 0.204 nan 8.240 nan 0.000 0.540 250 D N -0.364 120.117 120.400 0.135 0.000 2.441 250 D HA 0.153 4.793 4.640 0.000 0.000 0.210 250 D C 0.285 176.695 176.300 0.182 0.000 1.102 250 D CA -0.216 53.896 54.000 0.187 0.000 0.840 250 D CB -0.001 40.948 40.800 0.249 0.000 0.990 250 D HN 0.407 nan 8.370 nan 0.000 0.505 251 C N 0.685 120.038 119.300 0.088 0.000 3.046 251 C HA 0.596 5.056 4.460 0.000 0.000 0.388 251 C C -1.695 173.289 174.990 -0.010 0.000 1.041 251 C CA -0.896 58.094 59.018 -0.046 0.000 1.241 251 C CB 0.074 27.657 27.740 -0.261 0.000 1.638 251 C HN 0.248 nan 8.230 nan 0.000 0.539 252 I N 5.915 126.471 120.570 -0.024 0.000 2.362 252 I HA 0.394 4.564 4.170 0.000 0.000 0.289 252 I C -0.683 175.458 176.117 0.039 0.000 0.994 252 I CA -0.339 60.950 61.300 -0.019 0.000 1.158 252 I CB 1.286 39.258 38.000 -0.045 0.000 1.315 252 I HN 0.514 nan 8.210 nan 0.000 0.451 253 F N 7.419 127.270 119.950 -0.165 0.000 2.361 253 F HA 0.482 5.009 4.527 0.000 0.000 0.364 253 F C -0.154 175.421 175.800 -0.375 0.000 1.120 253 F CA -1.476 56.444 58.000 -0.132 0.000 1.102 253 F CB 0.409 39.443 39.000 0.056 0.000 1.183 253 F HN 0.376 nan 8.300 nan 0.000 0.476 254 C N 5.689 124.893 119.300 -0.160 0.000 2.364 254 C HA 0.283 4.744 4.460 0.000 0.000 0.356 254 C C 1.947 176.610 174.990 -0.546 0.000 1.201 254 C CA -0.772 57.962 59.018 -0.473 0.000 2.227 254 C CB 1.240 28.863 27.740 -0.194 0.000 2.387 254 C HN 0.821 nan 8.230 nan 0.000 0.546 255 V N 2.292 121.816 119.914 -0.650 0.000 2.594 255 V HA -0.025 4.095 4.120 0.000 0.000 0.253 255 V C 0.994 177.014 176.094 -0.122 0.000 1.069 255 V CA 2.489 64.560 62.300 -0.382 0.000 1.082 255 V CB -0.257 31.402 31.823 -0.274 0.000 0.680 255 V HN 1.060 nan 8.190 nan 0.000 0.469 256 S N -2.695 112.975 115.700 -0.050 0.000 2.672 256 S HA 0.323 4.793 4.470 0.000 0.000 0.271 256 S C 0.086 174.746 174.600 0.099 0.000 1.171 256 S CA -0.128 58.149 58.200 0.128 0.000 0.817 256 S CB 1.159 64.386 63.200 0.045 0.000 1.150 256 S HN 0.098 nan 8.310 nan 0.000 0.478 257 D N 0.706 121.217 120.400 0.185 0.000 2.263 257 D HA -0.033 4.608 4.640 0.000 0.000 0.208 257 D C 1.818 178.138 176.300 0.033 0.000 0.971 257 D CA 1.242 55.330 54.000 0.147 0.000 0.867 257 D CB -0.212 40.747 40.800 0.265 0.000 0.929 257 D HN 0.415 nan 8.370 nan 0.000 0.492 258 M N 0.471 120.001 119.600 -0.117 0.000 2.064 258 M HA -0.054 4.426 4.480 0.000 0.000 0.260 258 M C -0.773 175.518 176.300 -0.015 0.000 1.073 258 M CA 1.318 56.548 55.300 -0.117 0.000 1.124 258 M CB -2.535 29.900 32.600 -0.275 0.000 1.326 258 M HN -0.021 nan 8.290 nan 0.000 0.410 259 P HA -0.045 nan 4.420 nan 0.000 0.220 259 P C 1.306 178.584 177.300 -0.036 0.000 1.148 259 P CA 1.947 65.007 63.100 -0.066 0.000 0.803 259 P CB -0.252 31.374 31.700 -0.123 0.000 0.782 260 A N -0.125 122.694 122.820 -0.002 0.000 1.908 260 A HA -0.208 4.112 4.320 0.000 0.000 0.218 260 A C 2.128 179.755 177.584 0.072 0.000 1.181 260 A CA 1.507 53.562 52.037 0.029 0.000 0.627 260 A CB -1.851 17.192 19.000 0.072 0.000 0.818 260 A HN 0.159 nan 8.150 nan 0.000 0.445 261 F N 1.150 121.081 119.950 -0.032 0.000 2.146 261 F HA 0.024 4.551 4.527 0.000 0.000 0.298 261 F C 2.265 178.049 175.800 -0.027 0.000 1.096 261 F CA 1.367 59.355 58.000 -0.020 0.000 1.275 261 F CB -0.779 38.210 39.000 -0.018 0.000 1.008 261 F HN 0.181 nan 8.300 nan 0.000 0.480 262 G N 0.721 109.442 108.800 -0.132 0.000 2.421 262 G HA2 -0.277 3.683 3.960 0.000 0.000 0.216 262 G HA3 -0.277 3.683 3.960 0.000 0.000 0.216 262 G C 1.625 176.400 174.900 -0.210 0.000 1.171 262 G CA 0.941 45.906 45.100 -0.226 0.000 0.775 262 G HN 0.438 nan 8.290 nan 0.000 0.543 263 L N 0.301 121.445 121.223 -0.133 0.000 1.990 263 L HA -0.045 4.295 4.340 0.000 0.000 0.213 263 L C 2.566 179.364 176.870 -0.119 0.000 1.072 263 L CA 1.892 56.669 54.840 -0.106 0.000 0.755 263 L CB -0.709 41.305 42.059 -0.076 0.000 0.889 263 L HN 0.200 nan 8.230 nan 0.000 0.432 264 L N -0.875 120.270 121.223 -0.130 0.000 2.012 264 L HA -0.217 4.123 4.340 0.000 0.000 0.210 264 L C 2.728 179.487 176.870 -0.186 0.000 1.073 264 L CA 2.243 57.009 54.840 -0.125 0.000 0.748 264 L CB -1.216 40.795 42.059 -0.080 0.000 0.891 264 L HN 0.537 nan 8.230 nan 0.000 0.431 265 S N -0.929 114.567 115.700 -0.340 0.000 2.370 265 S HA -0.267 4.203 4.470 0.000 0.000 0.226 265 S C 2.283 176.774 174.600 -0.182 0.000 1.033 265 S CA 1.500 59.505 58.200 -0.325 0.000 1.011 265 S CB -0.380 62.525 63.200 -0.492 0.000 0.852 265 S HN 0.539 nan 8.310 nan 0.000 0.457 266 R N 0.906 121.311 120.500 -0.158 0.000 2.090 266 R HA 0.212 4.552 4.340 0.000 0.000 0.228 266 R C 2.223 178.480 176.300 -0.072 0.000 1.110 266 R CA 1.402 57.441 56.100 -0.101 0.000 0.973 266 R CB -0.920 29.327 30.300 -0.088 0.000 0.869 266 R HN 0.520 nan 8.270 nan 0.000 0.440 267 L N 0.287 121.468 121.223 -0.070 0.000 2.083 267 L HA -0.135 4.205 4.340 0.000 0.000 0.209 267 L C 2.293 179.141 176.870 -0.038 0.000 1.083 267 L CA 1.549 56.363 54.840 -0.043 0.000 0.752 267 L CB -0.402 41.636 42.059 -0.035 0.000 0.899 267 L HN 0.176 nan 8.230 nan 0.000 0.433 268 K N -0.373 119.997 120.400 -0.050 0.000 2.057 268 K HA -0.111 4.209 4.320 0.000 0.000 0.207 268 K C 2.333 178.913 176.600 -0.034 0.000 1.049 268 K CA 1.485 57.750 56.287 -0.037 0.000 0.931 268 K CB -0.154 32.320 32.500 -0.042 0.000 0.714 268 K HN 0.146 nan 8.250 nan 0.000 0.440 269 S N 1.602 117.274 115.700 -0.046 0.000 2.370 269 S HA -0.131 4.339 4.470 0.000 0.000 0.226 269 S C 1.988 176.573 174.600 -0.026 0.000 1.033 269 S CA 1.551 59.729 58.200 -0.037 0.000 1.011 269 S CB -0.278 62.894 63.200 -0.046 0.000 0.852 269 S HN 0.434 nan 8.310 nan 0.000 0.457 270 I N -2.016 118.538 120.570 -0.026 0.000 3.578 270 I HA 0.395 4.565 4.170 0.000 0.000 0.295 270 I C 1.228 177.338 176.117 -0.012 0.000 1.280 270 I CA 0.584 61.873 61.300 -0.018 0.000 1.347 270 I CB -0.313 37.676 38.000 -0.019 0.000 1.051 270 I HN 0.337 nan 8.210 nan 0.000 0.460 271 G N 1.569 110.362 108.800 -0.011 0.000 2.134 271 G HA2 -0.185 3.775 3.960 0.000 0.000 0.209 271 G HA3 -0.185 3.775 3.960 0.000 0.000 0.209 271 G C 0.000 174.900 174.900 -0.001 0.000 0.993 271 G CA -0.005 45.092 45.100 -0.005 0.000 0.669 271 G HN 0.258 nan 8.290 nan 0.000 0.519 272 V N 1.361 121.273 119.914 -0.002 0.000 2.408 272 V HA 0.643 4.763 4.120 0.000 0.000 0.267 272 V C 1.032 177.129 176.094 0.006 0.000 1.047 272 V CA -0.042 62.261 62.300 0.004 0.000 0.937 272 V CB 1.162 32.987 31.823 0.004 0.000 0.999 272 V HN 1.091 nan 8.190 nan 0.000 0.472 273 A N 5.876 128.704 122.820 0.014 0.000 2.409 273 A HA 0.577 4.897 4.320 0.000 0.000 0.267 273 A C -0.269 177.329 177.584 0.024 0.000 1.127 273 A CA -0.192 51.855 52.037 0.017 0.000 0.795 273 A CB 0.292 19.304 19.000 0.020 0.000 1.061 273 A HN 0.671 nan 8.150 nan 0.000 0.502 274 V N 5.864 125.791 119.914 0.022 0.000 2.417 274 V HA 0.377 4.498 4.120 0.000 0.000 0.291 274 V C -1.533 174.583 176.094 0.035 0.000 1.024 274 V CA -0.845 61.472 62.300 0.028 0.000 0.861 274 V CB 1.835 33.669 31.823 0.017 0.000 0.985 274 V HN 0.897 nan 8.190 nan 0.000 0.436 275 P HA 0.169 nan 4.420 nan 0.000 0.261 275 P C 0.720 178.068 177.300 0.079 0.000 1.268 275 P CA 0.059 63.200 63.100 0.068 0.000 0.833 275 P CB 0.777 32.531 31.700 0.090 0.000 1.231 276 E N 0.507 120.741 120.200 0.058 0.000 2.085 276 E HA -0.206 4.144 4.350 0.000 0.000 0.194 276 E C 2.202 178.836 176.600 0.057 0.000 0.994 276 E CA 1.458 57.890 56.400 0.053 0.000 0.801 276 E CB -0.294 29.427 29.700 0.035 0.000 0.743 276 E HN 0.363 nan 8.360 nan 0.000 0.453 277 Q N -0.213 119.618 119.800 0.052 0.000 2.200 277 Q HA 0.070 4.410 4.340 0.000 0.000 0.197 277 Q C -0.380 175.663 176.000 0.072 0.000 0.953 277 Q CA 0.646 56.481 55.803 0.053 0.000 0.851 277 Q CB 0.787 29.548 28.738 0.039 0.000 0.938 277 Q HN 0.054 nan 8.270 nan 0.000 0.488 278 V N 1.164 121.117 119.914 0.064 0.000 2.623 278 V HA 0.338 4.459 4.120 0.000 0.000 0.304 278 V C -0.754 175.371 176.094 0.051 0.000 1.054 278 V CA -0.768 61.570 62.300 0.064 0.000 0.882 278 V CB 1.893 33.740 31.823 0.040 0.000 1.002 278 V HN 0.132 nan 8.190 nan 0.000 0.424 279 S N 2.803 118.529 115.700 0.043 0.000 2.610 279 S HA 0.728 5.198 4.470 0.000 0.000 0.273 279 S C -0.355 174.211 174.600 -0.056 0.000 1.274 279 S CA -0.500 57.687 58.200 -0.022 0.000 1.023 279 S CB 1.746 64.858 63.200 -0.147 0.000 0.962 279 S HN 0.504 nan 8.310 nan 0.000 0.523 280 V N 2.606 122.493 119.914 -0.046 0.000 2.638 280 V HA 0.593 4.713 4.120 0.000 0.000 0.306 280 V C -0.807 175.277 176.094 -0.017 0.000 1.052 280 V CA -0.553 61.733 62.300 -0.023 0.000 0.885 280 V CB 1.880 33.702 31.823 -0.001 0.000 0.999 280 V HN 0.657 nan 8.190 nan 0.000 0.424 281 V N 3.183 123.110 119.914 0.022 0.000 2.760 281 V HA 0.895 5.015 4.120 0.000 0.000 0.309 281 V C 0.491 176.710 176.094 0.208 0.000 1.077 281 V CA 0.046 62.376 62.300 0.049 0.000 0.910 281 V CB 1.837 33.620 31.823 -0.066 0.000 1.008 281 V HN 0.970 nan 8.190 nan 0.000 0.424 282 G N 1.784 110.703 108.800 0.199 0.000 3.122 282 G HA2 0.805 4.765 3.960 0.000 0.000 0.180 282 G HA3 0.805 4.765 3.960 0.000 0.000 0.180 282 G C -1.664 173.502 174.900 0.443 0.000 1.279 282 G CA -0.585 44.682 45.100 0.278 0.000 0.987 282 G HN 0.554 nan 8.290 nan 0.000 0.589 283 F N -1.434 118.660 119.950 0.240 0.000 2.622 283 F HA 0.499 5.027 4.527 0.000 0.000 0.318 283 F C 0.553 176.532 175.800 0.298 0.000 1.135 283 F CA 0.640 58.802 58.000 0.269 0.000 1.015 283 F CB 1.943 41.120 39.000 0.295 0.000 1.275 283 F HN 1.222 nan 8.300 nan 0.000 0.457 284 G N 3.774 112.718 108.800 0.239 0.000 2.231 284 G HA2 -0.280 3.680 3.960 0.000 0.000 0.206 284 G HA3 -0.280 3.680 3.960 0.000 0.000 0.206 284 G C 0.234 175.081 174.900 -0.087 0.000 0.996 284 G CA 0.008 45.243 45.100 0.226 0.000 0.645 284 G HN 1.528 nan 8.290 nan 0.000 0.498 285 N N -0.714 117.966 118.700 -0.034 0.000 2.725 285 N HA -0.174 4.567 4.740 0.000 0.000 0.251 285 N C 0.160 175.606 175.510 -0.107 0.000 1.031 285 N CA 1.102 54.107 53.050 -0.076 0.000 0.720 285 N CB -1.749 36.661 38.487 -0.129 0.000 0.930 285 N HN 0.614 nan 8.380 nan 0.000 0.543 286 F N 0.247 120.208 119.950 0.019 0.000 2.435 286 F HA 0.147 4.674 4.527 0.000 0.000 0.316 286 F C 2.155 177.935 175.800 -0.034 0.000 1.220 286 F CA 0.240 58.219 58.000 -0.034 0.000 1.241 286 F CB 0.326 39.266 39.000 -0.100 0.000 1.234 286 F HN 0.227 nan 8.300 nan 0.000 0.569 287 E N 0.387 120.702 120.200 0.191 0.000 2.110 287 E HA -0.177 4.173 4.350 0.000 0.000 0.193 287 E C 2.000 178.684 176.600 0.140 0.000 0.988 287 E CA 1.616 58.117 56.400 0.167 0.000 0.804 287 E CB -0.026 29.789 29.700 0.192 0.000 0.745 287 E HN 0.549 nan 8.360 nan 0.000 0.458 288 V N -0.233 119.692 119.914 0.019 0.000 2.469 288 V HA -0.261 3.859 4.120 0.000 0.000 0.251 288 V C 2.316 178.367 176.094 -0.071 0.000 1.064 288 V CA 1.956 64.163 62.300 -0.155 0.000 1.066 288 V CB -1.194 30.292 31.823 -0.562 0.000 0.667 288 V HN 0.347 nan 8.190 nan 0.000 0.461 289 S N 1.003 116.697 115.700 -0.011 0.000 2.399 289 S HA -0.192 4.279 4.470 0.000 0.000 0.231 289 S C 2.092 176.626 174.600 -0.110 0.000 1.022 289 S CA 1.548 59.743 58.200 -0.007 0.000 0.983 289 S CB -0.626 62.588 63.200 0.022 0.000 0.803 289 S HN 0.668 nan 8.310 nan 0.000 0.480 290 R N -0.694 119.646 120.500 -0.266 0.000 2.240 290 R HA 0.265 4.605 4.340 0.000 0.000 0.203 290 R C 0.529 176.339 176.300 -0.817 0.000 1.011 290 R CA 0.836 56.569 56.100 -0.613 0.000 1.007 290 R CB -0.060 29.697 30.300 -0.905 0.000 0.911 290 R HN 0.522 nan 8.270 nan 0.000 0.468 291 F N -0.676 119.270 119.950 -0.007 0.000 2.746 291 F HA 0.393 4.921 4.527 0.000 0.000 0.320 291 F C 0.860 176.677 175.800 0.029 0.000 1.097 291 F CA -0.865 57.135 58.000 -0.000 0.000 1.195 291 F CB 0.052 39.038 39.000 -0.022 0.000 1.056 291 F HN -0.150 nan 8.300 nan 0.000 0.562 292 A N 0.835 123.750 122.820 0.159 0.000 2.475 292 A HA 0.439 4.759 4.320 0.000 0.000 0.239 292 A C 0.549 178.224 177.584 0.152 0.000 1.087 292 A CA 0.328 52.496 52.037 0.220 0.000 0.779 292 A CB -0.148 19.018 19.000 0.277 0.000 1.036 292 A HN 0.296 nan 8.150 nan 0.000 0.506 293 S N 1.565 117.354 115.700 0.148 0.000 2.707 293 S HA 0.645 5.115 4.470 0.000 0.000 0.312 293 S C -2.626 172.017 174.600 0.073 0.000 1.116 293 S CA -1.212 57.044 58.200 0.095 0.000 1.078 293 S CB 1.438 64.689 63.200 0.085 0.000 0.997 293 S HN 0.632 nan 8.310 nan 0.000 0.477 294 P HA 0.251 nan 4.420 nan 0.000 0.274 294 P C -0.387 176.945 177.300 0.054 0.000 1.246 294 P CA -0.424 62.707 63.100 0.051 0.000 0.795 294 P CB 0.523 32.248 31.700 0.042 0.000 1.006 295 E N 0.335 120.553 120.200 0.030 0.000 2.415 295 E HA 0.135 4.485 4.350 0.000 0.000 0.262 295 E C -0.043 176.564 176.600 0.011 0.000 1.038 295 E CA -0.068 56.333 56.400 0.003 0.000 0.921 295 E CB 0.255 29.927 29.700 -0.048 0.000 0.950 295 E HN 0.361 nan 8.360 nan 0.000 0.438 296 I N 2.477 123.053 120.570 0.011 0.000 2.312 296 I HA 0.036 4.206 4.170 0.000 0.000 0.291 296 I C 0.276 176.386 176.117 -0.012 0.000 1.031 296 I CA -0.321 60.994 61.300 0.024 0.000 1.293 296 I CB 1.117 39.158 38.000 0.068 0.000 1.403 296 I HN 0.358 nan 8.210 nan 0.000 0.484 297 S N 4.236 119.925 115.700 -0.018 0.000 2.558 297 S HA 0.174 4.644 4.470 0.000 0.000 0.291 297 S C 0.194 174.739 174.600 -0.092 0.000 1.306 297 S CA 0.155 58.313 58.200 -0.069 0.000 1.056 297 S CB 0.709 63.887 63.200 -0.037 0.000 0.836 297 S HN 0.787 nan 8.310 nan 0.000 0.504 298 T N 1.126 115.568 114.554 -0.186 0.000 2.693 298 T HA 0.416 4.766 4.350 0.000 0.000 0.304 298 T C -1.723 172.793 174.700 -0.306 0.000 1.471 298 T CA -0.570 61.440 62.100 -0.150 0.000 0.993 298 T CB 0.810 69.638 68.868 -0.067 0.000 1.554 298 T HN 0.271 nan 8.240 nan 0.000 0.496 299 V N 2.943 122.634 119.914 -0.372 0.000 2.328 299 V HA 0.543 4.663 4.120 0.000 0.000 0.278 299 V C 0.350 176.146 176.094 -0.497 0.000 1.021 299 V CA -0.706 61.234 62.300 -0.600 0.000 0.838 299 V CB 1.013 32.136 31.823 -1.167 0.000 0.999 299 V HN 0.721 nan 8.190 nan 0.000 0.447 300 R N 4.529 124.799 120.500 -0.383 0.000 2.267 300 R HA 0.588 4.928 4.340 0.000 0.000 0.319 300 R C -0.381 175.741 176.300 -0.297 0.000 1.067 300 R CA -0.270 55.660 56.100 -0.282 0.000 0.936 300 R CB 1.173 31.341 30.300 -0.220 0.000 1.006 300 R HN 0.669 nan 8.270 nan 0.000 0.452 301 V N 0.096 119.864 119.914 -0.244 0.000 3.234 301 V HA 0.517 4.637 4.120 0.000 0.000 0.317 301 V C -0.570 175.465 176.094 -0.098 0.000 1.147 301 V CA -0.836 61.352 62.300 -0.186 0.000 1.037 301 V CB 1.936 33.744 31.823 -0.024 0.000 1.148 301 V HN 0.736 nan 8.190 nan 0.000 0.455 302 D N 0.931 121.308 120.400 -0.039 0.000 2.441 302 D HA 0.473 5.113 4.640 0.000 0.000 0.287 302 D C -1.992 174.306 176.300 -0.004 0.000 1.198 302 D CA -1.819 52.161 54.000 -0.033 0.000 0.894 302 D CB 1.692 42.456 40.800 -0.060 0.000 1.070 302 D HN 0.382 nan 8.370 nan 0.000 0.499 303 P HA -0.013 nan 4.420 nan 0.000 0.219 303 P C 1.877 179.261 177.300 0.139 0.000 1.150 303 P CA 0.430 63.697 63.100 0.280 0.000 0.814 303 P CB 0.760 32.725 31.700 0.442 0.000 0.787 304 I N 0.175 120.796 120.570 0.086 0.000 2.179 304 I HA -0.247 3.923 4.170 0.000 0.000 0.242 304 I C 2.511 178.639 176.117 0.018 0.000 1.088 304 I CA 1.624 62.959 61.300 0.058 0.000 1.357 304 I CB -0.938 37.087 38.000 0.042 0.000 1.051 304 I HN -0.085 nan 8.210 nan 0.000 0.409 305 A N 0.917 123.729 122.820 -0.013 0.000 1.933 305 A HA -0.175 4.145 4.320 0.000 0.000 0.218 305 A C 2.320 179.860 177.584 -0.074 0.000 1.175 305 A CA 1.509 53.522 52.037 -0.040 0.000 0.628 305 A CB -0.818 18.153 19.000 -0.049 0.000 0.814 305 A HN 0.396 nan 8.150 nan 0.000 0.444 306 I N -0.541 119.947 120.570 -0.137 0.000 2.226 306 I HA -0.200 3.970 4.170 0.000 0.000 0.245 306 I C 2.688 178.742 176.117 -0.105 0.000 1.100 306 I CA 1.190 62.351 61.300 -0.233 0.000 1.374 306 I CB -0.588 37.039 38.000 -0.621 0.000 1.057 306 I HN 0.415 nan 8.210 nan 0.000 0.413 307 G N 0.429 109.224 108.800 -0.009 0.000 2.402 307 G HA2 -0.241 3.720 3.960 0.000 0.000 0.216 307 G HA3 -0.241 3.720 3.960 0.000 0.000 0.216 307 G C 1.784 176.695 174.900 0.018 0.000 1.162 307 G CA 0.427 45.555 45.100 0.048 0.000 0.777 307 G HN 0.258 nan 8.290 nan 0.000 0.539 308 R N 0.319 120.823 120.500 0.006 0.000 2.073 308 R HA -0.074 4.266 4.340 0.000 0.000 0.234 308 R C 2.335 178.624 176.300 -0.019 0.000 1.134 308 R CA 1.521 57.620 56.100 -0.002 0.000 0.952 308 R CB -0.239 30.059 30.300 -0.003 0.000 0.850 308 R HN 0.206 nan 8.270 nan 0.000 0.433 309 E N -0.072 120.107 120.200 -0.035 0.000 2.110 309 E HA -0.122 4.228 4.350 0.000 0.000 0.193 309 E C 1.958 178.527 176.600 -0.051 0.000 0.988 309 E CA 1.619 57.992 56.400 -0.045 0.000 0.804 309 E CB -0.301 29.366 29.700 -0.055 0.000 0.745 309 E HN 0.404 nan 8.360 nan 0.000 0.458 310 T N 0.314 114.840 114.554 -0.046 0.000 2.708 310 T HA -0.104 4.246 4.350 0.000 0.000 0.266 310 T C 1.869 176.547 174.700 -0.036 0.000 1.037 310 T CA 1.485 63.561 62.100 -0.040 0.000 1.146 310 T CB -0.521 68.338 68.868 -0.015 0.000 0.865 310 T HN 0.370 nan 8.240 nan 0.000 0.435 311 G N 0.895 109.685 108.800 -0.018 0.000 2.418 311 G HA2 -0.184 3.776 3.960 0.000 0.000 0.217 311 G HA3 -0.184 3.776 3.960 0.000 0.000 0.217 311 G C 1.910 176.791 174.900 -0.031 0.000 1.158 311 G CA 1.075 46.166 45.100 -0.014 0.000 0.771 311 G HN 0.488 nan 8.290 nan 0.000 0.545 312 S N 0.264 115.943 115.700 -0.034 0.000 2.368 312 S HA -0.090 4.380 4.470 0.000 0.000 0.224 312 S C 2.166 176.728 174.600 -0.063 0.000 1.029 312 S CA 1.074 59.250 58.200 -0.041 0.000 0.988 312 S CB -0.284 62.895 63.200 -0.035 0.000 0.838 312 S HN 0.271 nan 8.310 nan 0.000 0.462 313 L N 2.137 123.309 121.223 -0.085 0.000 1.989 313 L HA -0.051 4.289 4.340 0.000 0.000 0.211 313 L C 1.935 178.714 176.870 -0.152 0.000 1.071 313 L CA 1.657 56.416 54.840 -0.136 0.000 0.749 313 L CB -0.689 41.265 42.059 -0.174 0.000 0.890 313 L HN 0.272 nan 8.230 nan 0.000 0.431 314 I N -0.909 119.588 120.570 -0.123 0.000 2.163 314 I HA -0.361 3.809 4.170 0.000 0.000 0.243 314 I C 2.409 178.476 176.117 -0.083 0.000 1.085 314 I CA 1.602 62.837 61.300 -0.107 0.000 1.347 314 I CB -0.344 37.614 38.000 -0.070 0.000 1.044 314 I HN 0.296 nan 8.210 nan 0.000 0.408 315 L N -0.109 121.077 121.223 -0.063 0.000 2.093 315 L HA -0.177 4.163 4.340 0.000 0.000 0.208 315 L C 2.736 179.576 176.870 -0.050 0.000 1.085 315 L CA 1.228 56.040 54.840 -0.047 0.000 0.755 315 L CB -0.578 41.461 42.059 -0.033 0.000 0.904 315 L HN 0.194 nan 8.230 nan 0.000 0.435 316 R N 0.089 120.551 120.500 -0.062 0.000 2.075 316 R HA -0.102 4.238 4.340 0.000 0.000 0.232 316 R C 2.258 178.519 176.300 -0.064 0.000 1.126 316 R CA 1.092 57.157 56.100 -0.059 0.000 0.963 316 R CB -0.359 29.901 30.300 -0.067 0.000 0.858 316 R HN 0.332 nan 8.270 nan 0.000 0.435 317 L N 0.598 121.767 121.223 -0.089 0.000 2.201 317 L HA -0.116 4.224 4.340 0.000 0.000 0.212 317 L C 1.884 178.723 176.870 -0.051 0.000 1.105 317 L CA 0.918 55.710 54.840 -0.080 0.000 0.775 317 L CB -0.137 41.848 42.059 -0.123 0.000 0.913 317 L HN 0.178 nan 8.230 nan 0.000 0.440 318 L N -1.374 119.819 121.223 -0.051 0.000 2.607 318 L HA 0.096 4.437 4.340 0.000 0.000 0.228 318 L C 1.004 177.856 176.870 -0.030 0.000 1.123 318 L CA -0.211 54.605 54.840 -0.039 0.000 0.890 318 L CB -0.213 41.821 42.059 -0.042 0.000 1.103 318 L HN 0.230 nan 8.230 nan 0.000 0.468 329 Q N 2.280 122.045 119.800 -0.058 0.000 2.316 329 Q HA 0.457 4.797 4.340 0.000 0.000 0.264 329 Q C -1.195 174.591 176.000 -0.356 0.000 0.987 329 Q CA -0.295 55.433 55.803 -0.125 0.000 0.852 329 Q CB 1.667 30.409 28.738 0.005 0.000 1.287 329 Q HN 0.730 nan 8.270 nan 0.000 0.448 330 H N 2.938 122.040 119.070 0.053 0.000 2.786 330 H HA 0.416 4.973 4.556 0.000 0.000 0.284 330 H C -0.169 175.164 175.328 0.009 0.000 1.104 330 H CA -0.316 55.746 56.048 0.023 0.000 1.339 330 H CB 0.590 30.354 29.762 0.003 0.000 1.427 330 H HN 0.451 nan 8.280 nan 0.000 0.497 331 I N 2.969 123.587 120.570 0.081 0.000 2.325 331 I HA 0.117 4.287 4.170 0.000 0.000 0.291 331 I C 0.312 176.450 176.117 0.035 0.000 1.019 331 I CA -0.042 61.279 61.300 0.034 0.000 1.302 331 I CB 1.058 39.053 38.000 -0.008 0.000 1.401 331 I HN 0.286 nan 8.210 nan 0.000 0.485 332 T N 7.389 121.967 114.554 0.040 0.000 2.792 332 T HA 0.465 4.815 4.350 0.000 0.000 0.280 332 T C -0.270 174.460 174.700 0.049 0.000 0.990 332 T CA -0.491 61.643 62.100 0.057 0.000 0.960 332 T CB 1.295 70.202 68.868 0.064 0.000 0.939 332 T HN 0.180 nan 8.240 nan 0.000 0.439 333 L N 5.301 126.571 121.223 0.078 0.000 2.408 333 L HA 0.374 4.714 4.340 0.000 0.000 0.257 333 L C -2.480 174.421 176.870 0.052 0.000 1.053 333 L CA -2.302 52.565 54.840 0.046 0.000 0.922 333 L CB 0.479 42.544 42.059 0.011 0.000 1.261 333 L HN 0.344 nan 8.230 nan 0.000 0.458 334 P HA 0.198 nan 4.420 nan 0.000 0.267 334 P C -2.185 175.020 177.300 -0.158 0.000 1.209 334 P CA -0.651 62.426 63.100 -0.037 0.000 0.763 334 P CB 0.065 31.755 31.700 -0.017 0.000 0.816 335 P HA 0.166 nan 4.420 nan 0.000 0.273 335 P C -0.822 176.325 177.300 -0.254 0.000 1.250 335 P CA -0.073 62.791 63.100 -0.394 0.000 0.793 335 P CB 0.530 31.856 31.700 -0.623 0.000 1.011 336 V N 1.460 121.215 119.914 -0.265 0.000 2.540 336 V HA 0.279 4.399 4.120 0.000 0.000 0.302 336 V C 0.116 176.035 176.094 -0.292 0.000 1.035 336 V CA -0.774 61.397 62.300 -0.215 0.000 0.873 336 V CB 1.521 33.242 31.823 -0.169 0.000 0.992 336 V HN 0.342 nan 8.190 nan 0.000 0.428 337 L N 4.282 125.322 121.223 -0.305 0.000 2.367 337 L HA 0.453 4.793 4.340 0.000 0.000 0.275 337 L C 0.136 176.605 176.870 -0.668 0.000 1.129 337 L CA -0.109 54.411 54.840 -0.532 0.000 0.839 337 L CB 0.456 42.188 42.059 -0.545 0.000 1.133 337 L HN 0.548 nan 8.230 nan 0.000 0.453 338 E N 3.754 123.522 120.200 -0.719 0.000 2.145 338 E HA 0.366 4.716 4.350 0.000 0.000 0.262 338 E C -1.199 175.059 176.600 -0.570 0.000 0.883 338 E CA -0.407 55.690 56.400 -0.506 0.000 0.748 338 E CB 1.578 31.103 29.700 -0.291 0.000 1.140 338 E HN 0.191 nan 8.360 nan 0.000 0.417 339 F N 2.533 122.441 119.950 -0.070 0.000 2.404 339 F HA 0.457 4.985 4.527 0.000 0.000 0.354 339 F C 0.975 176.749 175.800 -0.043 0.000 1.122 339 F CA -0.493 57.473 58.000 -0.057 0.000 1.080 339 F CB 1.072 40.047 39.000 -0.042 0.000 1.131 339 F HN 0.055 nan 8.300 nan 0.000 0.471 340 R N 2.830 123.398 120.500 0.113 0.000 2.905 340 R HA 0.381 4.721 4.340 0.000 0.000 0.260 340 R C -2.156 174.181 176.300 0.061 0.000 1.086 340 R CA -1.923 54.209 56.100 0.053 0.000 0.978 340 R CB 0.930 31.228 30.300 -0.004 0.000 1.215 340 R HN 0.149 nan 8.270 nan 0.000 0.480 341 P HA -0.154 nan 4.420 nan 0.000 0.229 341 P C 0.825 178.154 177.300 0.048 0.000 1.150 341 P CA 1.186 64.314 63.100 0.047 0.000 0.765 341 P CB 0.155 31.876 31.700 0.036 0.000 0.783 342 S N -1.908 113.817 115.700 0.041 0.000 2.515 342 S HA -0.034 4.436 4.470 0.000 0.000 0.231 342 S C 0.663 175.280 174.600 0.029 0.000 0.987 342 S CA 0.152 58.373 58.200 0.034 0.000 0.936 342 S CB -0.784 62.431 63.200 0.026 0.000 0.766 342 S HN 0.018 nan 8.310 nan 0.000 0.528 343 L N 2.093 123.346 121.223 0.049 0.000 2.282 343 L HA 0.562 4.902 4.340 0.000 0.000 0.288 343 L C -0.200 176.768 176.870 0.162 0.000 1.033 343 L CA -0.747 54.132 54.840 0.064 0.000 0.807 343 L CB 1.385 43.485 42.059 0.068 0.000 1.209 343 L HN 0.036 nan 8.230 nan 0.000 0.423 344 K N 4.325 124.898 120.400 0.289 0.000 2.489 344 K HA 0.066 4.386 4.320 0.000 0.000 0.278 344 K C 0.581 177.287 176.600 0.178 0.000 1.000 344 K CA 0.760 57.191 56.287 0.241 0.000 1.012 344 K CB 0.131 32.794 32.500 0.270 0.000 0.903 344 K HN 0.743 nan 8.250 nan 0.000 0.485 345 N N 0.783 119.531 118.700 0.080 0.000 2.965 345 N HA -0.173 4.567 4.740 0.000 0.000 0.232 345 N C -0.861 174.667 175.510 0.029 0.000 0.913 345 N CA 1.310 54.378 53.050 0.031 0.000 0.981 345 N CB -0.761 37.720 38.487 -0.010 0.000 1.077 345 N HN 0.652 nan 8.380 nan 0.000 0.589 346 E N 0.000 120.236 120.200 0.059 0.000 2.725 346 E HA 0.000 4.350 4.350 0.000 0.000 0.291 346 E CA 0.000 56.434 56.400 0.056 0.000 0.976 346 E CB 0.000 29.763 29.700 0.105 0.000 0.812 346 E HN 0.000 nan 8.360 nan 0.000 0.440