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 1pys_1_A DATA FIRST_RESID 85 DATA SEQUENCE RVDVSLPGAS LFSGGLHPIT LMERELVEIF RALGYQAVEG PEVESEFFNF DATA SEQUENCE DALNIPEHHP ARDMWDTFWL TGEGFRLEGP LGEEVEGRLL LRTHTSPMQV DATA SEQUENCE RYMVAHTPPF RIVVPGRVFR FEQTDATHEA VFHQLEGLVV GEGIAMAHLK DATA SEQUENCE GAIYELAQAL FGPDSKVRFQ PVYFPFVEPG AQFAVWWPEG GKWLELGGAG DATA SEQUENCE MVHPKVFQAV DAYRERLGLP PAYRGVTGFA FGLGVERLAM LRYGIPDIRY DATA SEQUENCE FFGGRLKFLE QFKGVL 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 85 R HA 0.000 nan 4.340 nan 0.000 0.208 85 R C 0.000 176.297 176.300 -0.006 0.000 0.893 85 R CA 0.000 56.097 56.100 -0.005 0.000 0.921 85 R CB 0.000 30.297 30.300 -0.005 0.000 0.687 86 V N 3.520 123.431 119.914 -0.006 0.000 2.370 86 V HA 0.127 nan 4.120 nan 0.000 0.279 86 V C -0.867 175.223 176.094 -0.007 0.000 1.029 86 V CA -0.815 61.481 62.300 -0.007 0.000 0.870 86 V CB 0.738 32.557 31.823 -0.006 0.000 0.984 86 V HN 0.151 8.338 8.190 -0.006 0.000 0.451 87 D N 6.166 126.561 120.400 -0.008 0.000 2.393 87 D HA 0.044 nan 4.640 nan 0.000 0.232 87 D C 1.248 177.542 176.300 -0.010 0.000 1.192 87 D CA -0.562 53.433 54.000 -0.009 0.000 0.882 87 D CB 0.615 41.409 40.800 -0.009 0.000 1.038 87 D HN 0.120 8.485 8.370 -0.008 0.000 0.499 88 V N 1.905 121.813 119.914 -0.009 0.000 2.594 88 V HA -0.139 nan 4.120 nan 0.000 0.253 88 V C 0.856 176.943 176.094 -0.012 0.000 1.069 88 V CA 1.933 64.227 62.300 -0.010 0.000 1.082 88 V CB -0.780 31.038 31.823 -0.009 0.000 0.680 88 V HN 0.158 8.343 8.190 -0.009 0.000 0.469 89 S N -1.310 114.383 115.700 -0.012 0.000 2.562 89 S HA -0.079 nan 4.470 nan 0.000 0.221 89 S C 0.479 175.070 174.600 -0.015 0.000 0.975 89 S CA 0.758 58.951 58.200 -0.013 0.000 0.918 89 S CB 0.221 63.414 63.200 -0.012 0.000 0.772 89 S HN -0.272 8.261 8.310 -0.011 -0.229 0.531 90 L N 4.853 126.067 121.223 -0.015 0.000 2.456 90 L HA 0.136 nan 4.340 nan 0.000 0.272 90 L C -1.637 175.221 176.870 -0.020 0.000 1.189 90 L CA -1.203 53.627 54.840 -0.017 0.000 0.846 90 L CB -0.598 41.452 42.059 -0.015 0.000 1.111 90 L HN -0.622 7.430 8.230 -0.014 0.170 0.475 91 P HA 0.105 nan 4.420 nan 0.000 0.268 91 P C -0.825 176.457 177.300 -0.029 0.000 1.204 91 P CA 0.099 63.182 63.100 -0.028 0.000 0.768 91 P CB 0.589 32.269 31.700 -0.032 0.000 0.842 92 G N 2.270 111.052 108.800 -0.030 0.000 2.563 92 G HA2 -0.016 nan 3.960 nan 0.000 0.283 92 G HA3 -0.016 nan 3.960 nan 0.000 0.283 92 G C -0.923 173.954 174.900 -0.038 0.000 1.309 92 G CA -0.593 44.489 45.100 -0.029 0.000 1.022 92 G HN -0.198 8.074 8.290 -0.030 0.000 0.501 93 A N -0.164 122.635 122.820 -0.036 0.000 2.565 93 A HA 0.039 nan 4.320 nan 0.000 0.237 93 A C 0.783 178.327 177.584 -0.066 0.000 1.053 93 A CA 0.203 52.213 52.037 -0.045 0.000 0.755 93 A CB 0.472 19.453 19.000 -0.032 0.000 0.980 93 A HN -0.109 8.025 8.150 -0.028 0.000 0.506 94 S N 4.209 119.850 115.700 -0.098 0.000 4.087 94 S HA 0.029 nan 4.470 nan 0.000 0.213 94 S C -0.911 173.554 174.600 -0.225 0.000 1.415 94 S CA -0.135 57.972 58.200 -0.155 0.000 0.893 94 S CB -0.862 62.226 63.200 -0.186 0.000 1.529 94 S HN 0.036 8.290 8.310 -0.094 0.000 0.457 95 L N 3.089 124.233 121.223 -0.132 0.000 2.452 95 L HA 0.039 nan 4.340 nan 0.000 0.267 95 L C 0.269 177.079 176.870 -0.099 0.000 1.188 95 L CA 0.046 54.839 54.840 -0.078 0.000 0.821 95 L CB 0.121 42.185 42.059 0.009 0.000 1.102 95 L HN -0.632 7.501 8.230 -0.087 0.044 0.470 96 F N 1.572 121.519 119.950 -0.006 0.000 2.410 96 F HA 0.048 nan 4.527 nan 0.000 0.334 96 F C 0.309 176.104 175.800 -0.008 0.000 1.134 96 F CA -0.000 57.996 58.000 -0.006 0.000 1.227 96 F CB 1.043 40.041 39.000 -0.003 0.000 1.194 96 F HN -0.343 8.161 8.300 0.339 0.000 0.571 97 S N 2.903 118.724 115.700 0.203 0.000 2.594 97 S HA 0.188 nan 4.470 nan 0.000 0.296 97 S C -0.430 174.223 174.600 0.088 0.000 1.124 97 S CA -0.676 57.585 58.200 0.102 0.000 1.011 97 S CB 1.829 65.058 63.200 0.048 0.000 1.016 97 S HN 0.054 8.513 8.310 0.249 0.000 0.485 98 G N 2.712 111.546 108.800 0.055 0.000 2.494 98 G HA2 0.112 nan 3.960 nan 0.000 0.270 98 G HA3 0.112 nan 3.960 nan 0.000 0.270 98 G C -0.971 173.937 174.900 0.014 0.000 1.423 98 G CA -0.879 44.239 45.100 0.030 0.000 1.055 98 G HN 0.128 8.447 8.290 0.048 0.000 0.536 99 G N -2.964 105.839 108.800 0.004 0.000 2.489 99 G HA2 0.101 nan 3.960 nan 0.000 0.291 99 G HA3 0.101 nan 3.960 nan 0.000 0.291 99 G C -2.017 172.878 174.900 -0.008 0.000 1.487 99 G CA 0.159 45.255 45.100 -0.006 0.000 0.795 99 G HN -0.189 8.104 8.290 0.005 0.000 0.513 100 L N 0.925 122.135 121.223 -0.021 0.000 2.330 100 L HA 0.242 nan 4.340 nan 0.000 0.271 100 L C -0.604 176.230 176.870 -0.060 0.000 1.013 100 L CA -1.170 53.657 54.840 -0.022 0.000 0.816 100 L CB 2.629 44.671 42.059 -0.029 0.000 1.287 100 L HN 0.330 8.544 8.230 -0.028 0.000 0.435 101 H N 3.206 122.200 119.070 -0.126 0.000 2.815 101 H HA 0.107 nan 4.556 nan 0.000 0.350 101 H C -0.633 174.517 175.328 -0.297 0.000 1.080 101 H CA -0.674 55.264 56.048 -0.184 0.000 1.433 101 H CB 2.023 31.696 29.762 -0.149 0.000 1.432 101 H HN 0.259 8.586 8.280 0.079 0.000 0.592 102 P HA -0.301 nan 4.420 nan 0.000 0.216 102 P C 1.160 178.328 177.300 -0.221 0.000 1.154 102 P CA 2.825 65.487 63.100 -0.731 0.000 0.865 102 P CB 0.200 31.390 31.700 -0.850 0.000 0.789 103 I N -4.778 115.766 120.570 -0.043 0.000 2.286 103 I HA -0.384 nan 4.170 nan 0.000 0.248 103 I C 2.019 178.044 176.117 -0.154 0.000 1.115 103 I CA 2.890 64.081 61.300 -0.181 0.000 1.392 103 I CB -1.206 36.538 38.000 -0.427 0.000 1.065 103 I HN -0.404 7.904 8.210 0.178 0.008 0.418 104 T N 3.830 118.335 114.554 -0.082 0.000 2.821 104 T HA -0.200 nan 4.350 nan 0.000 0.267 104 T C 2.344 177.016 174.700 -0.047 0.000 1.046 104 T CA 4.336 66.390 62.100 -0.076 0.000 1.139 104 T CB -0.426 68.414 68.868 -0.045 0.000 0.871 104 T HN -0.394 7.755 8.240 0.003 0.093 0.454 105 L N 1.645 122.840 121.223 -0.047 0.000 1.994 105 L HA -0.210 nan 4.340 nan 0.000 0.208 105 L C 1.769 178.678 176.870 0.065 0.000 1.071 105 L CA 2.680 57.520 54.840 -0.001 0.000 0.745 105 L CB -1.251 40.779 42.059 -0.050 0.000 0.892 105 L HN -0.196 7.984 8.230 -0.083 0.000 0.431 106 M N -1.128 118.532 119.600 0.099 0.000 2.117 106 M HA -0.398 nan 4.480 nan 0.000 0.262 106 M C 1.987 178.283 176.300 -0.006 0.000 1.065 106 M CA 2.677 58.017 55.300 0.066 0.000 1.114 106 M CB -0.465 32.160 32.600 0.041 0.000 1.361 106 M HN 0.065 8.405 8.290 0.084 0.000 0.408 107 E N -0.718 119.461 120.200 -0.035 0.000 2.072 107 E HA -0.428 nan 4.350 nan 0.000 0.191 107 E C 2.182 178.780 176.600 -0.003 0.000 0.985 107 E CA 3.246 59.628 56.400 -0.030 0.000 0.801 107 E CB -0.104 29.557 29.700 -0.064 0.000 0.750 107 E HN 0.055 8.274 8.360 -0.056 0.108 0.452 108 R N -0.877 119.619 120.500 -0.006 0.000 2.081 108 R HA -0.348 nan 4.340 nan 0.000 0.235 108 R C 1.927 178.229 176.300 0.005 0.000 1.131 108 R CA 3.407 59.508 56.100 0.002 0.000 0.960 108 R CB -0.037 30.263 30.300 -0.001 0.000 0.856 108 R HN -0.056 8.199 8.270 -0.014 0.007 0.436 109 E N -0.426 119.774 120.200 -0.001 0.000 2.110 109 E HA -0.264 nan 4.350 nan 0.000 0.193 109 E C 2.727 179.302 176.600 -0.042 0.000 0.988 109 E CA 3.005 59.389 56.400 -0.027 0.000 0.804 109 E CB -0.221 29.456 29.700 -0.038 0.000 0.745 109 E HN -0.325 7.960 8.360 0.007 0.080 0.458 110 L N -1.850 119.369 121.223 -0.006 0.000 2.179 110 L HA -0.194 nan 4.340 nan 0.000 0.208 110 L C 2.181 179.138 176.870 0.146 0.000 1.096 110 L CA 2.643 57.512 54.840 0.049 0.000 0.779 110 L CB 0.199 42.330 42.059 0.119 0.000 0.922 110 L HN -0.486 7.644 8.230 0.002 0.102 0.443 111 V N 0.639 120.621 119.914 0.113 0.000 2.358 111 V HA -0.475 nan 4.120 nan 0.000 0.246 111 V C 2.254 178.408 176.094 0.101 0.000 1.047 111 V CA 4.707 67.088 62.300 0.134 0.000 1.035 111 V CB -0.901 30.965 31.823 0.073 0.000 0.658 111 V HN -0.092 8.138 8.190 0.067 0.000 0.452 112 E N -0.986 119.237 120.200 0.038 0.000 2.153 112 E HA -0.318 nan 4.350 nan 0.000 0.194 112 E C 2.540 179.124 176.600 -0.026 0.000 0.988 112 E CA 2.968 59.377 56.400 0.014 0.000 0.811 112 E CB -0.618 29.079 29.700 -0.004 0.000 0.746 112 E HN -0.220 8.155 8.360 0.025 0.000 0.466 113 I N -0.620 119.892 120.570 -0.098 0.000 2.163 113 I HA -0.474 nan 4.170 nan 0.000 0.243 113 I C 2.130 178.065 176.117 -0.304 0.000 1.085 113 I CA 3.594 64.742 61.300 -0.254 0.000 1.347 113 I CB -0.019 37.719 38.000 -0.438 0.000 1.044 113 I HN -0.839 7.235 8.210 -0.078 0.090 0.408 114 F N -2.500 117.398 119.950 -0.086 0.000 2.367 114 F HA -0.234 nan 4.527 nan 0.000 0.298 114 F C 2.115 177.953 175.800 0.064 0.000 1.094 114 F CA 3.320 61.236 58.000 -0.140 0.000 1.409 114 F CB -0.434 38.373 39.000 -0.321 0.000 1.064 114 F HN -0.794 7.499 8.300 -0.012 0.000 0.528 115 R N -0.052 120.570 120.500 0.203 0.000 2.096 115 R HA -0.390 nan 4.340 nan 0.000 0.235 115 R C 2.519 178.907 176.300 0.147 0.000 1.127 115 R CA 3.473 59.681 56.100 0.179 0.000 0.968 115 R CB -0.308 30.056 30.300 0.106 0.000 0.861 115 R HN 0.440 8.718 8.270 0.154 0.085 0.440 116 A N -0.819 122.054 122.820 0.088 0.000 2.067 116 A HA -0.108 nan 4.320 nan 0.000 0.219 116 A C 0.688 178.336 177.584 0.108 0.000 1.158 116 A CA 2.347 54.422 52.037 0.062 0.000 0.661 116 A CB -0.377 18.626 19.000 0.005 0.000 0.801 116 A HN -0.275 7.893 8.150 0.051 0.012 0.452 117 L N -3.307 118.031 121.223 0.192 0.000 2.653 117 L HA 0.145 nan 4.340 nan 0.000 0.231 117 L C -0.210 176.894 176.870 0.391 0.000 1.153 117 L CA -0.827 54.197 54.840 0.306 0.000 0.933 117 L CB -0.400 41.898 42.059 0.398 0.000 1.175 117 L HN -0.608 7.561 8.230 0.196 0.179 0.473 118 G N -3.605 105.367 108.800 0.286 0.000 2.136 118 G HA2 -0.403 nan 3.960 nan 0.000 0.242 118 G HA3 -0.403 nan 3.960 nan 0.000 0.242 118 G C -0.480 174.514 174.900 0.157 0.000 0.989 118 G CA 0.283 45.488 45.100 0.176 0.000 0.682 118 G HN -0.458 7.785 8.290 0.235 0.188 0.522 119 Y N -0.296 120.081 120.300 0.128 0.000 2.308 119 Y HA -0.038 nan 4.550 nan 0.000 0.329 119 Y C -0.722 175.203 175.900 0.042 0.000 1.111 119 Y CA -0.042 58.116 58.100 0.096 0.000 1.179 119 Y CB 0.614 39.172 38.460 0.165 0.000 1.201 119 Y HN -0.541 8.122 8.280 0.639 0.000 0.483 120 Q N 2.593 122.450 119.800 0.095 0.000 2.245 120 Q HA 0.289 nan 4.340 nan 0.000 0.256 120 Q C -1.333 174.649 176.000 -0.030 0.000 0.942 120 Q CA -1.491 54.324 55.803 0.019 0.000 0.896 120 Q CB 3.566 32.280 28.738 -0.040 0.000 1.272 120 Q HN -0.004 8.279 8.270 0.021 0.000 0.442 121 A N 2.838 125.646 122.820 -0.018 0.000 2.276 121 A HA 0.631 nan 4.320 nan 0.000 0.300 121 A C -1.159 176.379 177.584 -0.077 0.000 1.235 121 A CA -0.141 51.868 52.037 -0.046 0.000 0.867 121 A CB 0.281 19.275 19.000 -0.009 0.000 1.137 121 A HN 0.222 8.375 8.150 0.004 0.000 0.527 122 V N 0.164 120.004 119.914 -0.122 0.000 2.789 122 V HA 0.423 nan 4.120 nan 0.000 0.311 122 V C -1.523 174.513 176.094 -0.097 0.000 1.073 122 V CA -1.670 60.567 62.300 -0.106 0.000 0.921 122 V CB 2.762 34.501 31.823 -0.140 0.000 1.009 122 V HN 0.105 8.204 8.190 -0.151 0.000 0.426 123 E N 3.161 123.323 120.200 -0.064 0.000 2.232 123 E HA 0.344 nan 4.350 nan 0.000 0.265 123 E C -1.240 175.321 176.600 -0.065 0.000 1.001 123 E CA -0.856 55.507 56.400 -0.061 0.000 0.870 123 E CB 1.929 31.607 29.700 -0.037 0.000 1.175 123 E HN 0.272 8.604 8.360 -0.046 0.000 0.407 124 G N -0.178 108.578 108.800 -0.073 0.000 2.730 124 G HA2 0.509 nan 3.960 nan 0.000 0.289 124 G HA3 0.509 nan 3.960 nan 0.000 0.289 124 G C -2.758 172.108 174.900 -0.058 0.000 1.341 124 G CA -1.710 43.340 45.100 -0.084 0.000 0.932 124 G HN 0.212 8.460 8.290 -0.069 0.000 0.481 125 P HA 0.184 nan 4.420 nan 0.000 0.275 125 P C -0.233 177.060 177.300 -0.011 0.000 1.228 125 P CA -0.457 62.635 63.100 -0.015 0.000 0.786 125 P CB 1.464 33.164 31.700 0.000 0.000 0.927 126 E N -0.310 119.902 120.200 0.019 0.000 2.122 126 E HA -0.094 nan 4.350 nan 0.000 0.190 126 E C -0.253 176.320 176.600 -0.045 0.000 0.977 126 E CA 1.934 58.361 56.400 0.044 0.000 0.820 126 E CB 0.330 30.099 29.700 0.115 0.000 0.770 126 E HN 0.193 8.571 8.360 0.031 0.000 0.462 127 V N -0.072 119.810 119.914 -0.054 0.000 2.368 127 V HA 0.084 nan 4.120 nan 0.000 0.266 127 V C -0.728 175.364 176.094 -0.003 0.000 1.045 127 V CA -0.289 61.953 62.300 -0.096 0.000 0.899 127 V CB -0.583 31.154 31.823 -0.142 0.000 1.006 127 V HN -0.425 7.765 8.190 -0.000 0.000 0.470 128 E N 7.336 127.518 120.200 -0.030 0.000 2.316 128 E HA 0.465 nan 4.350 nan 0.000 0.258 128 E C -2.085 174.562 176.600 0.078 0.000 0.952 128 E CA -2.365 54.054 56.400 0.032 0.000 0.818 128 E CB 4.461 34.143 29.700 -0.031 0.000 1.260 128 E HN 0.410 8.715 8.360 -0.091 0.000 0.416 129 S N -0.579 115.220 115.700 0.166 0.000 2.565 129 S HA 0.430 nan 4.470 nan 0.000 0.290 129 S C 0.747 175.444 174.600 0.160 0.000 1.150 129 S CA -0.894 57.418 58.200 0.187 0.000 1.058 129 S CB 2.218 65.557 63.200 0.231 0.000 1.032 129 S HN 0.006 8.457 8.310 0.234 0.000 0.510 130 E N 7.295 127.629 120.200 0.223 0.000 2.209 130 E HA -0.363 nan 4.350 nan 0.000 0.196 130 E C 1.509 178.238 176.600 0.215 0.000 0.993 130 E CA 3.105 59.682 56.400 0.294 0.000 0.819 130 E CB -0.103 29.860 29.700 0.440 0.000 0.745 130 E HN 0.128 8.644 8.360 0.259 0.000 0.477 131 F N 0.069 120.003 119.950 -0.027 0.000 2.051 131 F HA -0.344 nan 4.527 nan 0.000 0.296 131 F C 0.967 176.640 175.800 -0.212 0.000 1.122 131 F CA 3.965 61.860 58.000 -0.174 0.000 1.201 131 F CB 0.009 38.784 39.000 -0.375 0.000 0.978 131 F HN -0.439 7.969 8.300 0.236 0.034 0.472 132 F N -4.065 115.734 119.950 -0.251 0.000 2.325 132 F HA -0.325 nan 4.527 nan 0.000 0.299 132 F C 1.175 176.727 175.800 -0.414 0.000 1.090 132 F CA 2.771 60.507 58.000 -0.440 0.000 1.392 132 F CB -0.348 38.505 39.000 -0.246 0.000 1.053 132 F HN -0.438 7.786 8.300 -0.128 0.000 0.521 133 N N -3.006 115.591 118.700 -0.171 0.000 2.395 133 N HA -0.092 nan 4.740 nan 0.000 0.175 133 N C 0.720 175.885 175.510 -0.574 0.000 1.029 133 N CA 2.960 55.766 53.050 -0.408 0.000 0.897 133 N CB 1.350 39.536 38.487 -0.502 0.000 0.991 133 N HN -0.465 7.849 8.380 -0.073 0.022 0.441 134 F N -2.719 117.116 119.950 -0.193 0.000 2.102 134 F HA 0.247 nan 4.527 nan 0.000 0.254 134 F C 1.216 176.903 175.800 -0.188 0.000 0.975 134 F CA 2.623 60.503 58.000 -0.201 0.000 1.176 134 F CB 1.608 40.547 39.000 -0.102 0.000 1.358 134 F HN -0.031 8.228 8.300 -0.068 0.000 0.728 135 D N 0.945 121.388 120.400 0.073 0.000 2.092 135 D HA -0.358 nan 4.640 nan 0.000 0.193 135 D C 2.501 178.706 176.300 -0.157 0.000 0.994 135 D CA 3.710 57.708 54.000 -0.003 0.000 0.828 135 D CB -0.178 40.702 40.800 0.133 0.000 0.963 135 D HN -0.194 8.262 8.370 0.144 0.000 0.450 136 A N -1.059 121.482 122.820 -0.465 0.000 1.972 136 A HA -0.149 nan 4.320 nan 0.000 0.219 136 A C 2.174 179.603 177.584 -0.258 0.000 1.169 136 A CA 2.599 54.359 52.037 -0.462 0.000 0.635 136 A CB -0.183 18.358 19.000 -0.766 0.000 0.810 136 A HN 0.359 8.002 8.150 -0.662 0.109 0.446 137 L N -2.965 118.099 121.223 -0.264 0.000 2.855 137 L HA -0.097 nan 4.340 nan 0.000 0.245 137 L C -0.415 176.433 176.870 -0.036 0.000 1.276 137 L CA -0.450 54.258 54.840 -0.219 0.000 1.118 137 L CB -1.845 39.926 42.059 -0.480 0.000 1.444 137 L HN -0.056 7.981 8.230 -0.302 0.013 0.440 138 N N -1.366 117.310 118.700 -0.040 0.000 2.681 138 N HA -0.426 nan 4.740 nan 0.000 0.250 138 N C -0.695 174.803 175.510 -0.021 0.000 1.133 138 N CA 1.727 54.759 53.050 -0.031 0.000 0.732 138 N CB -0.764 37.657 38.487 -0.111 0.000 1.107 138 N HN -0.390 7.843 8.380 -0.072 0.104 0.559 139 I N -2.298 118.278 120.570 0.009 0.000 2.442 139 I HA 0.401 nan 4.170 nan 0.000 0.279 139 I C -1.894 174.188 176.117 -0.058 0.000 1.081 139 I CA -2.762 58.529 61.300 -0.015 0.000 1.197 139 I CB 0.100 38.197 38.000 0.161 0.000 1.394 139 I HN -0.324 7.850 8.210 0.018 0.047 0.488 140 P HA 0.111 nan 4.420 nan 0.000 0.279 140 P C -1.057 176.217 177.300 -0.043 0.000 1.276 140 P CA -1.150 61.931 63.100 -0.031 0.000 0.801 140 P CB 0.611 32.337 31.700 0.042 0.000 1.127 141 E N -0.492 119.675 120.200 -0.054 0.000 2.442 141 E HA -0.201 nan 4.350 nan 0.000 0.262 141 E C -0.337 176.218 176.600 -0.075 0.000 1.004 141 E CA 1.342 57.628 56.400 -0.191 0.000 0.928 141 E CB 0.263 29.824 29.700 -0.231 0.000 0.937 141 E HN 0.341 8.691 8.360 -0.017 0.000 0.446 142 H N -0.951 118.144 119.070 0.042 0.000 2.514 142 H HA -0.329 nan 4.556 nan 0.000 0.318 142 H C -1.615 173.787 175.328 0.123 0.000 0.994 142 H CA 0.917 56.999 56.048 0.056 0.000 1.056 142 H CB -1.760 28.017 29.762 0.026 0.000 1.621 142 H HN 0.293 8.290 8.280 -0.470 0.000 0.360 143 H N 1.214 120.337 119.070 0.088 0.000 3.029 143 H HA 0.160 nan 4.556 nan 0.000 0.358 143 H C -1.805 173.579 175.328 0.093 0.000 1.129 143 H CA -2.237 53.866 56.048 0.092 0.000 1.230 143 H CB 1.481 31.300 29.762 0.096 0.000 1.827 143 H HN -0.483 7.922 8.280 0.208 0.000 0.530 144 P HA -0.312 nan 4.420 nan 0.000 0.217 144 P C 0.350 177.836 177.300 0.311 0.000 1.158 144 P CA 3.051 66.241 63.100 0.150 0.000 0.887 144 P CB 0.282 31.972 31.700 -0.017 0.000 0.792 145 A N -2.710 120.496 122.820 0.643 0.000 1.917 145 A HA -0.282 nan 4.320 nan 0.000 0.219 145 A C 2.444 180.315 177.584 0.478 0.000 1.182 145 A CA 2.873 55.224 52.037 0.524 0.000 0.633 145 A CB -0.678 18.613 19.000 0.485 0.000 0.819 145 A HN -0.238 8.518 8.150 1.018 0.004 0.448 146 R N -2.566 118.157 120.500 0.372 0.000 2.200 146 R HA -0.296 nan 4.340 nan 0.000 0.234 146 R C 2.482 178.943 176.300 0.268 0.000 1.127 146 R CA 2.713 58.966 56.100 0.255 0.000 0.989 146 R CB -0.504 29.783 30.300 -0.020 0.000 0.869 146 R HN -0.179 8.207 8.270 0.353 0.096 0.459 147 D N 0.199 120.705 120.400 0.178 0.000 2.317 147 D HA -0.081 nan 4.640 nan 0.000 0.211 147 D C 1.066 177.364 176.300 -0.003 0.000 0.966 147 D CA 2.042 56.096 54.000 0.090 0.000 0.876 147 D CB -0.581 40.254 40.800 0.057 0.000 0.927 147 D HN -0.123 8.186 8.370 0.193 0.177 0.519 148 M N -2.577 116.936 119.600 -0.144 0.000 2.296 148 M HA -0.209 nan 4.480 nan 0.000 0.265 148 M C -0.054 175.894 176.300 -0.586 0.000 1.064 148 M CA 2.592 57.575 55.300 -0.529 0.000 1.109 148 M CB 1.075 33.047 32.600 -1.047 0.000 1.396 148 M HN -0.339 7.757 8.290 -0.048 0.165 0.430 149 W N -1.651 119.734 121.300 0.142 0.000 2.417 149 W HA 0.136 nan 4.660 nan 0.000 0.315 149 W C -1.384 175.205 176.519 0.117 0.000 1.045 149 W CA -1.312 56.113 57.345 0.132 0.000 1.221 149 W CB 1.076 30.636 29.460 0.166 0.000 1.309 149 W HN -0.848 7.481 8.180 0.296 0.028 0.453 150 D N 5.590 126.130 120.400 0.233 0.000 2.483 150 D HA 0.126 nan 4.640 nan 0.000 0.220 150 D C -0.422 175.919 176.300 0.067 0.000 1.173 150 D CA -0.108 53.979 54.000 0.145 0.000 0.964 150 D CB 0.120 40.995 40.800 0.125 0.000 1.046 150 D HN 0.337 8.831 8.370 0.207 0.000 0.517 151 T N 3.891 118.478 114.554 0.055 0.000 2.930 151 T HA 0.094 nan 4.350 nan 0.000 0.306 151 T C -0.400 174.130 174.700 -0.284 0.000 1.045 151 T CA 0.906 62.906 62.100 -0.166 0.000 1.134 151 T CB 0.424 69.057 68.868 -0.391 0.000 0.961 151 T HN -0.378 7.955 8.240 0.155 0.000 0.545 152 F N 5.644 125.459 119.950 -0.225 0.000 2.371 152 F HA 0.207 nan 4.527 nan 0.000 0.363 152 F C -1.026 174.600 175.800 -0.289 0.000 1.122 152 F CA -1.104 56.826 58.000 -0.118 0.000 1.129 152 F CB 1.165 40.117 39.000 -0.080 0.000 1.173 152 F HN 0.411 8.668 8.300 -0.072 0.000 0.489 153 W N 3.522 124.922 121.300 0.166 0.000 2.303 153 W HA 0.376 nan 4.660 nan 0.000 0.334 153 W C -0.677 175.863 176.519 0.035 0.000 1.197 153 W CA -0.431 56.961 57.345 0.079 0.000 1.262 153 W CB 0.988 30.475 29.460 0.045 0.000 1.153 153 W HN 0.086 8.484 8.180 0.364 0.000 0.596 154 L N 1.340 122.702 121.223 0.232 0.000 2.341 154 L HA 0.373 nan 4.340 nan 0.000 0.267 154 L C -0.961 175.953 176.870 0.075 0.000 1.009 154 L CA -0.784 54.096 54.840 0.067 0.000 0.819 154 L CB 2.504 44.522 42.059 -0.069 0.000 1.323 154 L HN -0.173 8.253 8.230 0.326 0.000 0.425 155 T N 1.275 115.841 114.554 0.020 0.000 2.893 155 T HA 0.388 nan 4.350 nan 0.000 0.293 155 T C -1.122 173.571 174.700 -0.011 0.000 1.027 155 T CA -0.260 61.852 62.100 0.020 0.000 0.988 155 T CB 1.138 70.021 68.868 0.026 0.000 1.043 155 T HN 0.060 8.294 8.240 -0.011 0.000 0.461 156 G N 3.793 112.598 108.800 0.008 0.000 2.219 156 G HA2 -0.052 nan 3.960 nan 0.000 0.304 156 G HA3 -0.052 nan 3.960 nan 0.000 0.304 156 G C -1.926 173.010 174.900 0.061 0.000 1.712 156 G CA -0.096 45.012 45.100 0.013 0.000 0.905 156 G HN -0.167 8.140 8.290 0.027 0.000 0.706 157 E N 1.498 121.735 120.200 0.061 0.000 2.242 157 E HA 0.308 nan 4.350 nan 0.000 0.275 157 E C 0.722 177.378 176.600 0.093 0.000 1.002 157 E CA -0.511 55.931 56.400 0.071 0.000 0.841 157 E CB 0.398 30.125 29.700 0.044 0.000 1.109 157 E HN 0.175 8.562 8.360 0.046 0.000 0.394 158 G N 2.272 111.126 108.800 0.090 0.000 2.160 158 G HA2 -0.373 nan 3.960 nan 0.000 0.244 158 G HA3 -0.373 nan 3.960 nan 0.000 0.244 158 G C -0.951 174.017 174.900 0.114 0.000 1.022 158 G CA -0.197 44.950 45.100 0.077 0.000 0.741 158 G HN 0.500 8.838 8.290 0.080 0.000 0.508 159 F N 0.683 120.637 119.950 0.006 0.000 2.444 159 F HA 0.173 nan 4.527 nan 0.000 0.342 159 F C -1.221 174.586 175.800 0.011 0.000 1.121 159 F CA -1.077 56.926 58.000 0.006 0.000 0.997 159 F CB 1.575 40.577 39.000 0.003 0.000 1.130 159 F HN -0.306 8.137 8.300 0.237 0.000 0.454 160 R N 7.830 127.948 120.500 -0.637 0.000 2.229 160 R HA 0.206 nan 4.340 nan 0.000 0.332 160 R C -1.406 174.589 176.300 -0.508 0.000 0.989 160 R CA -0.969 54.890 56.100 -0.402 0.000 0.842 160 R CB 0.688 30.821 30.300 -0.278 0.000 1.119 160 R HN 0.305 8.054 8.270 -0.868 0.000 0.456 161 L N 4.790 125.930 121.223 -0.139 0.000 2.296 161 L HA 0.281 nan 4.340 nan 0.000 0.286 161 L C -1.594 175.292 176.870 0.027 0.000 1.023 161 L CA -0.757 54.095 54.840 0.020 0.000 0.812 161 L CB 2.569 44.758 42.059 0.218 0.000 1.223 161 L HN 0.372 8.586 8.230 -0.026 0.000 0.421 162 E N 3.786 123.997 120.200 0.017 0.000 2.199 162 E HA 0.456 nan 4.350 nan 0.000 0.269 162 E C -0.709 175.936 176.600 0.074 0.000 0.899 162 E CA -2.322 54.101 56.400 0.037 0.000 0.772 162 E CB 2.678 32.373 29.700 -0.009 0.000 1.155 162 E HN 0.122 8.482 8.360 -0.000 0.000 0.408 163 G N 1.239 110.124 108.800 0.141 0.000 2.611 163 G HA2 0.094 nan 3.960 nan 0.000 0.273 163 G HA3 0.094 nan 3.960 nan 0.000 0.273 163 G C -0.980 173.942 174.900 0.037 0.000 1.305 163 G CA -1.254 43.953 45.100 0.178 0.000 1.010 163 G HN 0.706 8.984 8.290 0.150 0.102 0.509 164 P HA -0.249 nan 4.420 nan 0.000 0.216 164 P C -0.523 176.762 177.300 -0.025 0.000 1.157 164 P CA 2.516 65.572 63.100 -0.075 0.000 0.880 164 P CB 0.240 31.899 31.700 -0.069 0.000 0.791 165 L N -5.130 116.115 121.223 0.038 0.000 2.978 165 L HA 0.197 nan 4.340 nan 0.000 0.239 165 L C 0.460 177.340 176.870 0.016 0.000 1.293 165 L CA -0.658 54.190 54.840 0.014 0.000 1.085 165 L CB -0.603 41.476 42.059 0.033 0.000 1.432 165 L HN -0.496 7.979 8.230 0.108 -0.181 0.512 166 G N -1.674 107.133 108.800 0.012 0.000 2.186 166 G HA2 -0.243 nan 3.960 nan 0.000 0.266 166 G HA3 -0.243 nan 3.960 nan 0.000 0.266 166 G C -0.118 174.794 174.900 0.020 0.000 0.982 166 G CA 0.499 45.602 45.100 0.006 0.000 0.670 166 G HN -0.422 7.790 8.290 0.005 0.081 0.533 167 E N -1.277 118.954 120.200 0.050 0.000 2.374 167 E HA -0.046 nan 4.350 nan 0.000 0.260 167 E C -0.781 175.858 176.600 0.064 0.000 1.101 167 E CA -0.580 55.851 56.400 0.053 0.000 0.907 167 E CB 0.729 30.473 29.700 0.073 0.000 1.014 167 E HN -0.109 8.190 8.360 0.067 0.101 0.427 168 E N 0.632 120.856 120.200 0.041 0.000 2.180 168 E HA 0.065 nan 4.350 nan 0.000 0.283 168 E C -0.875 175.767 176.600 0.069 0.000 1.061 168 E CA 0.090 56.514 56.400 0.040 0.000 0.861 168 E CB 0.311 30.019 29.700 0.013 0.000 1.056 168 E HN 0.105 8.479 8.360 0.023 0.000 0.407 169 V N 6.130 126.114 119.914 0.116 0.000 2.439 169 V HA 0.212 nan 4.120 nan 0.000 0.282 169 V C -1.137 175.009 176.094 0.087 0.000 1.039 169 V CA -1.305 61.081 62.300 0.143 0.000 0.913 169 V CB 1.076 33.082 31.823 0.305 0.000 0.983 169 V HN -0.375 7.885 8.190 0.115 0.000 0.460 170 E N 7.189 127.404 120.200 0.024 0.000 2.151 170 E HA 0.304 nan 4.350 nan 0.000 0.275 170 E C -0.871 175.733 176.600 0.007 0.000 0.936 170 E CA -0.528 55.882 56.400 0.016 0.000 0.777 170 E CB 1.420 31.112 29.700 -0.013 0.000 1.108 170 E HN 0.446 8.797 8.360 -0.015 0.000 0.401 171 G N 0.924 109.758 108.800 0.057 0.000 2.441 171 G HA2 0.104 nan 3.960 nan 0.000 0.294 171 G HA3 0.104 nan 3.960 nan 0.000 0.294 171 G C -2.237 172.737 174.900 0.122 0.000 1.393 171 G CA 0.223 45.373 45.100 0.084 0.000 0.796 171 G HN 0.039 8.374 8.290 0.076 0.000 0.494 172 R N 0.582 121.180 120.500 0.164 0.000 2.267 172 R HA 0.194 nan 4.340 nan 0.000 0.319 172 R C -0.298 176.181 176.300 0.298 0.000 1.067 172 R CA -0.712 55.510 56.100 0.204 0.000 0.936 172 R CB 0.778 31.186 30.300 0.180 0.000 1.006 172 R HN 0.207 8.581 8.270 0.174 0.000 0.452 173 L N 4.360 125.725 121.223 0.236 0.000 2.452 173 L HA 0.513 nan 4.340 nan 0.000 0.267 173 L C -0.910 176.074 176.870 0.189 0.000 1.188 173 L CA 0.507 55.454 54.840 0.179 0.000 0.821 173 L CB 0.399 42.513 42.059 0.092 0.000 1.102 173 L HN 0.423 8.767 8.230 0.190 0.000 0.470 174 L N -4.006 117.218 121.223 0.001 0.000 2.775 174 L HA 0.768 nan 4.340 nan 0.000 0.263 174 L C -2.085 174.650 176.870 -0.226 0.000 1.017 174 L CA -0.883 53.849 54.840 -0.180 0.000 0.891 174 L CB 2.386 44.155 42.059 -0.485 0.000 1.482 174 L HN 0.569 8.790 8.230 -0.015 0.000 0.410 175 L N 0.282 121.336 121.223 -0.281 0.000 2.305 175 L HA 0.434 nan 4.340 nan 0.000 0.281 175 L C -0.449 176.305 176.870 -0.194 0.000 1.085 175 L CA -0.852 53.773 54.840 -0.359 0.000 0.813 175 L CB 0.492 42.157 42.059 -0.656 0.000 1.157 175 L HN -0.312 7.761 8.230 -0.261 0.000 0.436 176 R N 1.860 122.294 120.500 -0.111 0.000 2.583 176 R HA -0.194 nan 4.340 nan 0.000 0.274 176 R C 0.646 176.927 176.300 -0.031 0.000 0.998 176 R CA 0.617 56.659 56.100 -0.098 0.000 1.081 176 R CB -0.074 30.184 30.300 -0.071 0.000 0.940 176 R HN 0.205 8.414 8.270 -0.103 0.000 0.413 177 T N -2.761 111.698 114.554 -0.157 0.000 3.086 177 T HA 0.233 nan 4.350 nan 0.000 0.250 177 T C -0.988 173.699 174.700 -0.023 0.000 1.074 177 T CA 0.061 62.102 62.100 -0.098 0.000 0.988 177 T CB 0.059 68.809 68.868 -0.196 0.000 0.988 177 T HN 0.164 8.464 8.240 -0.296 -0.238 0.530 178 H N -2.737 116.222 119.070 -0.184 0.000 2.950 178 H HA 0.248 nan 4.556 nan 0.000 0.307 178 H C -0.857 174.343 175.328 -0.213 0.000 1.403 178 H CA -1.399 54.563 56.048 -0.143 0.000 1.145 178 H CB 1.151 30.854 29.762 -0.098 0.000 1.844 178 H HN -0.792 7.477 8.280 0.088 0.063 0.515 179 T N -5.800 108.674 114.554 -0.134 0.000 3.088 179 T HA 0.099 nan 4.350 nan 0.000 0.259 179 T C 1.888 176.348 174.700 -0.400 0.000 1.122 179 T CA 1.599 63.559 62.100 -0.233 0.000 1.095 179 T CB 0.022 68.787 68.868 -0.172 0.000 0.930 179 T HN 0.394 8.602 8.240 -0.053 0.000 0.508 180 S N 2.611 117.921 115.700 -0.649 0.000 2.389 180 S HA -0.232 nan 4.470 nan 0.000 0.231 180 S C 0.198 174.416 174.600 -0.636 0.000 1.052 180 S CA 4.759 62.499 58.200 -0.767 0.000 1.053 180 S CB -2.380 60.068 63.200 -1.253 0.000 0.886 180 S HN -0.130 7.826 8.310 -0.698 -0.064 0.456 181 P HA -0.200 nan 4.420 nan 0.000 0.216 181 P C 1.040 178.122 177.300 -0.363 0.000 1.150 181 P CA 2.316 65.162 63.100 -0.423 0.000 0.843 181 P CB -0.342 31.164 31.700 -0.322 0.000 0.787 182 M N -2.176 117.228 119.600 -0.327 0.000 2.267 182 M HA -0.334 nan 4.480 nan 0.000 0.263 182 M C 1.506 177.672 176.300 -0.224 0.000 1.063 182 M CA 2.105 57.245 55.300 -0.268 0.000 1.090 182 M CB -0.569 31.900 32.600 -0.219 0.000 1.392 182 M HN -0.103 7.982 8.290 -0.330 0.007 0.422 183 Q N -1.081 118.570 119.800 -0.248 0.000 2.224 183 Q HA -0.232 nan 4.340 nan 0.000 0.203 183 Q C 1.829 177.755 176.000 -0.123 0.000 0.970 183 Q CA 3.171 58.872 55.803 -0.171 0.000 0.865 183 Q CB -0.358 28.255 28.738 -0.208 0.000 0.922 183 Q HN 0.068 7.997 8.270 -0.311 0.154 0.445 184 V N 1.603 121.391 119.914 -0.210 0.000 2.407 184 V HA -0.343 nan 4.120 nan 0.000 0.245 184 V C 2.004 177.975 176.094 -0.205 0.000 1.041 184 V CA 3.532 65.719 62.300 -0.189 0.000 1.040 184 V CB -0.832 30.874 31.823 -0.195 0.000 0.671 184 V HN -0.144 7.750 8.190 -0.274 0.132 0.455 185 R N -0.636 119.662 120.500 -0.337 0.000 2.105 185 R HA -0.418 nan 4.340 nan 0.000 0.239 185 R C 2.274 178.483 176.300 -0.151 0.000 1.135 185 R CA 3.638 59.502 56.100 -0.392 0.000 0.967 185 R CB -0.252 29.753 30.300 -0.493 0.000 0.861 185 R HN -0.104 7.942 8.270 -0.374 0.000 0.442 186 Y N 0.632 120.820 120.300 -0.186 0.000 2.163 186 Y HA -0.347 nan 4.550 nan 0.000 0.288 186 Y C 2.139 178.032 175.900 -0.013 0.000 1.136 186 Y CA 3.372 61.408 58.100 -0.107 0.000 1.147 186 Y CB 0.204 38.522 38.460 -0.236 0.000 0.987 186 Y HN -0.110 8.156 8.280 -0.007 0.010 0.509 187 M N -2.084 117.574 119.600 0.096 0.000 2.202 187 M HA -0.401 nan 4.480 nan 0.000 0.262 187 M C 2.344 178.687 176.300 0.072 0.000 1.063 187 M CA 3.509 58.884 55.300 0.124 0.000 1.097 187 M CB 0.129 32.671 32.600 -0.096 0.000 1.382 187 M HN -0.503 7.857 8.290 0.116 0.000 0.413 188 V N -4.912 114.998 119.914 -0.006 0.000 2.667 188 V HA -0.072 nan 4.120 nan 0.000 0.252 188 V C 0.413 176.525 176.094 0.030 0.000 1.065 188 V CA 2.810 65.151 62.300 0.067 0.000 1.083 188 V CB -0.427 31.454 31.823 0.096 0.000 0.692 188 V HN -0.145 7.991 8.190 -0.054 0.022 0.468 189 A N -1.836 120.918 122.820 -0.110 0.000 2.267 189 A HA 0.208 nan 4.320 nan 0.000 0.213 189 A C -0.267 176.959 177.584 -0.596 0.000 1.192 189 A CA 0.816 52.674 52.037 -0.298 0.000 0.851 189 A CB 0.397 19.183 19.000 -0.356 0.000 0.881 189 A HN -0.379 7.564 8.150 -0.122 0.133 0.494 190 H N -2.164 116.734 119.070 -0.287 0.000 2.894 190 H HA 0.172 nan 4.556 nan 0.000 0.368 190 H C -1.516 173.800 175.328 -0.019 0.000 1.181 190 H CA -0.703 55.163 56.048 -0.305 0.000 1.146 190 H CB 3.450 32.716 29.762 -0.826 0.000 1.839 190 H HN -0.667 7.550 8.280 -0.104 0.000 0.557 191 T N 0.333 114.978 114.554 0.152 0.000 2.888 191 T HA 0.351 nan 4.350 nan 0.000 0.284 191 T C -1.686 173.153 174.700 0.232 0.000 1.017 191 T CA -4.255 57.916 62.100 0.119 0.000 1.022 191 T CB 0.493 69.360 68.868 -0.001 0.000 1.013 191 T HN 0.028 8.349 8.240 0.135 0.000 0.465 192 P HA 0.373 nan 4.420 nan 0.000 0.272 192 P C -2.160 175.120 177.300 -0.033 0.000 1.240 192 P CA -1.271 61.822 63.100 -0.012 0.000 0.791 192 P CB -0.747 30.762 31.700 -0.318 0.000 0.978 193 P HA 0.551 nan 4.420 nan 0.000 0.278 193 P C -1.845 175.464 177.300 0.015 0.000 1.258 193 P CA -0.415 62.596 63.100 -0.148 0.000 0.811 193 P CB 1.070 32.692 31.700 -0.130 0.000 1.063 194 F N -3.089 116.830 119.950 -0.052 0.000 2.842 194 F HA 0.305 nan 4.527 nan 0.000 0.319 194 F C -2.531 173.155 175.800 -0.190 0.000 1.159 194 F CA -0.996 56.961 58.000 -0.073 0.000 0.902 194 F CB 1.146 40.171 39.000 0.042 0.000 1.311 194 F HN 0.180 8.152 8.300 -0.545 0.000 0.453 195 R N -0.735 119.810 120.500 0.076 0.000 2.515 195 R HA 0.863 nan 4.340 nan 0.000 0.291 195 R C -1.500 174.689 176.300 -0.185 0.000 1.046 195 R CA -0.608 55.323 56.100 -0.281 0.000 0.914 195 R CB 2.905 32.759 30.300 -0.742 0.000 1.191 195 R HN 0.363 8.701 8.270 0.114 0.000 0.435 196 I N -2.418 118.076 120.570 -0.127 0.000 2.934 196 I HA 0.946 nan 4.170 nan 0.000 0.306 196 I C -2.496 173.585 176.117 -0.060 0.000 1.110 196 I CA -2.055 59.136 61.300 -0.182 0.000 1.019 196 I CB 4.118 41.769 38.000 -0.581 0.000 1.227 196 I HN 0.839 8.993 8.210 -0.094 0.000 0.434 197 V N 2.419 122.272 119.914 -0.102 0.000 2.623 197 V HA 0.707 nan 4.120 nan 0.000 0.304 197 V C -2.761 173.227 176.094 -0.177 0.000 1.054 197 V CA -1.396 60.804 62.300 -0.167 0.000 0.882 197 V CB 3.513 35.256 31.823 -0.133 0.000 1.002 197 V HN 0.382 8.496 8.190 -0.127 0.000 0.424 198 V N 7.421 127.212 119.914 -0.204 0.000 2.325 198 V HA 0.739 nan 4.120 nan 0.000 0.280 198 V C -3.063 172.958 176.094 -0.121 0.000 1.016 198 V CA -4.128 58.072 62.300 -0.166 0.000 0.818 198 V CB 2.534 34.238 31.823 -0.199 0.000 1.019 198 V HN 0.970 9.011 8.190 -0.249 0.000 0.434 199 P HA 0.782 nan 4.420 nan 0.000 0.279 199 P C -1.201 176.081 177.300 -0.030 0.000 1.252 199 P CA -1.421 61.658 63.100 -0.034 0.000 0.811 199 P CB 1.056 32.749 31.700 -0.012 0.000 1.035 200 G N -0.799 108.000 108.800 -0.003 0.000 2.489 200 G HA2 0.144 nan 3.960 nan 0.000 0.291 200 G HA3 0.144 nan 3.960 nan 0.000 0.291 200 G C -3.052 171.801 174.900 -0.078 0.000 1.487 200 G CA 0.216 45.302 45.100 -0.023 0.000 0.795 200 G HN 0.406 8.710 8.290 0.023 0.000 0.513 201 R N 0.855 121.240 120.500 -0.192 0.000 2.357 201 R HA 0.646 nan 4.340 nan 0.000 0.296 201 R C -0.963 175.003 176.300 -0.557 0.000 1.052 201 R CA 0.033 55.786 56.100 -0.578 0.000 0.988 201 R CB 1.080 31.075 30.300 -0.508 0.000 1.025 201 R HN 0.160 8.367 8.270 -0.106 0.000 0.469 202 V N -0.181 119.223 119.914 -0.850 0.000 3.040 202 V HA 1.015 nan 4.120 nan 0.000 0.312 202 V C -2.203 173.292 176.094 -0.997 0.000 1.115 202 V CA -2.995 58.909 62.300 -0.661 0.000 0.998 202 V CB 3.281 34.819 31.823 -0.476 0.000 1.042 202 V HN 0.926 8.370 8.190 -1.064 0.107 0.433 203 F N 0.967 120.708 119.950 -0.348 0.000 2.563 203 F HA 0.868 nan 4.527 nan 0.000 0.316 203 F C -0.437 175.402 175.800 0.066 0.000 1.076 203 F CA -1.545 56.380 58.000 -0.124 0.000 0.921 203 F CB 3.817 42.835 39.000 0.030 0.000 1.209 203 F HN 0.505 8.927 8.300 0.202 0.000 0.462 204 R N -1.193 119.547 120.500 0.400 0.000 2.584 204 R HA 0.362 nan 4.340 nan 0.000 0.276 204 R C -1.608 174.705 176.300 0.022 0.000 1.046 204 R CA -1.809 54.435 56.100 0.241 0.000 0.906 204 R CB 3.833 34.341 30.300 0.347 0.000 1.215 204 R HN 0.684 9.139 8.270 0.480 0.103 0.449 205 F N 4.731 124.383 119.950 -0.496 0.000 2.468 205 F HA -0.079 nan 4.527 nan 0.000 0.356 205 F C -1.306 174.385 175.800 -0.181 0.000 1.167 205 F CA 0.943 58.532 58.000 -0.685 0.000 1.135 205 F CB 0.213 38.736 39.000 -0.795 0.000 1.197 205 F HN 0.483 8.561 8.300 -0.167 0.121 0.569 206 E N 6.061 125.981 120.200 -0.465 0.000 2.433 206 E HA 0.132 nan 4.350 nan 0.000 0.278 206 E C -2.048 174.388 176.600 -0.273 0.000 0.976 206 E CA -1.583 54.665 56.400 -0.253 0.000 0.793 206 E CB 3.601 33.274 29.700 -0.046 0.000 1.311 206 E HN -0.454 7.628 8.360 -0.464 0.000 0.460 207 Q N 2.060 121.751 119.800 -0.181 0.000 2.349 207 Q HA 0.103 nan 4.340 nan 0.000 0.254 207 Q C -0.111 175.850 176.000 -0.064 0.000 0.980 207 Q CA -0.622 55.104 55.803 -0.129 0.000 0.924 207 Q CB 0.219 28.899 28.738 -0.097 0.000 1.209 207 Q HN 0.207 8.382 8.270 -0.158 0.000 0.445 208 T N 9.518 124.059 114.554 -0.023 0.000 2.758 208 T HA -0.130 nan 4.350 nan 0.000 0.281 208 T C -0.538 174.187 174.700 0.042 0.000 0.963 208 T CA 0.832 62.954 62.100 0.037 0.000 1.201 208 T CB -0.508 68.384 68.868 0.040 0.000 0.906 208 T HN 0.367 8.580 8.240 -0.045 0.000 0.528 209 D N 5.464 125.915 120.400 0.086 0.000 2.758 209 D HA 0.180 nan 4.640 nan 0.000 0.279 209 D C 0.375 176.702 176.300 0.045 0.000 1.111 209 D CA -1.396 52.645 54.000 0.068 0.000 1.109 209 D CB 1.642 42.490 40.800 0.079 0.000 1.428 209 D HN -0.230 8.117 8.370 0.148 0.112 0.586 210 A N -3.461 119.363 122.820 0.007 0.000 2.194 210 A HA -0.163 nan 4.320 nan 0.000 0.220 210 A C 0.194 177.730 177.584 -0.079 0.000 1.162 210 A CA 2.867 54.866 52.037 -0.063 0.000 0.674 210 A CB -0.268 18.690 19.000 -0.069 0.000 0.789 210 A HN 0.457 8.616 8.150 0.015 0.000 0.470 211 T N -9.686 104.832 114.554 -0.060 0.000 3.328 211 T HA 0.246 nan 4.350 nan 0.000 0.305 211 T C -0.436 174.002 174.700 -0.436 0.000 0.939 211 T CA -0.797 61.177 62.100 -0.210 0.000 0.950 211 T CB 0.321 69.033 68.868 -0.260 0.000 1.182 211 T HN -0.111 8.400 8.240 0.035 -0.250 0.545 212 H N 0.983 120.021 119.070 -0.052 0.000 2.667 212 H HA 0.241 nan 4.556 nan 0.000 0.353 212 H C -1.774 173.541 175.328 -0.022 0.000 1.072 212 H CA -0.422 55.585 56.048 -0.068 0.000 1.214 212 H CB 3.005 32.731 29.762 -0.059 0.000 1.600 212 H HN -0.011 8.178 8.280 0.061 0.127 0.527 213 E N 3.492 123.748 120.200 0.092 0.000 2.392 213 E HA 0.299 nan 4.350 nan 0.000 0.269 213 E C -1.795 174.969 176.600 0.274 0.000 0.924 213 E CA -1.873 54.636 56.400 0.180 0.000 0.784 213 E CB 3.493 33.350 29.700 0.262 0.000 1.292 213 E HN 0.274 8.616 8.360 -0.030 0.000 0.447 214 A N 0.261 123.235 122.820 0.256 0.000 2.115 214 A HA 0.293 nan 4.320 nan 0.000 0.211 214 A C -0.730 177.028 177.584 0.289 0.000 1.169 214 A CA 0.862 53.085 52.037 0.309 0.000 0.787 214 A CB 1.565 20.718 19.000 0.255 0.000 0.858 214 A HN 0.434 8.693 8.150 0.182 0.000 0.474 215 V N -0.750 119.247 119.914 0.137 0.000 2.443 215 V HA 0.625 nan 4.120 nan 0.000 0.293 215 V C -1.286 174.828 176.094 0.034 0.000 1.021 215 V CA -0.457 61.683 62.300 -0.266 0.000 0.848 215 V CB 0.617 32.116 31.823 -0.539 0.000 0.998 215 V HN -0.825 7.647 8.190 0.176 -0.177 0.424 216 F N 4.563 124.363 119.950 -0.250 0.000 3.016 216 F HA 0.641 nan 4.527 nan 0.000 0.324 216 F C -2.652 172.919 175.800 -0.381 0.000 1.196 216 F CA -2.303 55.639 58.000 -0.095 0.000 0.929 216 F CB 1.477 40.492 39.000 0.024 0.000 1.440 216 F HN 0.628 8.273 8.300 -1.092 0.000 0.505 217 H N -2.551 116.601 119.070 0.137 0.000 2.637 217 H HA 0.728 nan 4.556 nan 0.000 0.363 217 H C -1.260 174.123 175.328 0.092 0.000 1.131 217 H CA -0.970 55.072 56.048 -0.010 0.000 1.183 217 H CB 2.993 32.722 29.762 -0.054 0.000 1.637 217 H HN 0.185 9.193 8.280 0.540 -0.404 0.531 218 Q N 0.023 119.899 119.800 0.127 0.000 2.496 218 Q HA 0.941 nan 4.340 nan 0.000 0.286 218 Q C -2.381 173.659 176.000 0.067 0.000 1.103 218 Q CA -1.785 54.092 55.803 0.124 0.000 0.813 218 Q CB 4.971 33.773 28.738 0.106 0.000 1.444 218 Q HN 0.799 9.092 8.270 0.038 0.000 0.443 219 L N -0.309 120.951 121.223 0.063 0.000 2.482 219 L HA 0.474 nan 4.340 nan 0.000 0.269 219 L C -2.685 174.159 176.870 -0.043 0.000 0.967 219 L CA 0.100 54.948 54.840 0.013 0.000 0.851 219 L CB 3.052 45.151 42.059 0.067 0.000 1.242 219 L HN 0.429 8.718 8.230 0.099 0.000 0.404 220 E N 4.991 125.079 120.200 -0.186 0.000 2.256 220 E HA 0.757 nan 4.350 nan 0.000 0.267 220 E C -1.539 174.699 176.600 -0.603 0.000 0.892 220 E CA -2.045 54.133 56.400 -0.371 0.000 0.775 220 E CB 4.638 34.164 29.700 -0.289 0.000 1.207 220 E HN 0.059 8.313 8.360 -0.178 0.000 0.420 221 G N -0.136 107.985 108.800 -1.130 0.000 2.537 221 G HA2 0.989 nan 3.960 nan 0.000 0.308 221 G HA3 0.989 nan 3.960 nan 0.000 0.308 221 G C -2.908 171.655 174.900 -0.562 0.000 1.237 221 G CA -1.675 42.855 45.100 -0.949 0.000 0.968 221 G HN 0.657 8.071 8.290 -1.460 0.000 0.481 222 L N 0.684 121.756 121.223 -0.253 0.000 2.588 222 L HA 0.709 nan 4.340 nan 0.000 0.263 222 L C -2.395 174.331 176.870 -0.240 0.000 0.935 222 L CA 0.438 55.160 54.840 -0.196 0.000 0.891 222 L CB 4.130 46.134 42.059 -0.091 0.000 1.318 222 L HN 0.448 8.595 8.230 -0.138 0.000 0.409 223 V N 7.203 126.792 119.914 -0.542 0.000 2.531 223 V HA 0.671 nan 4.120 nan 0.000 0.301 223 V C -2.128 173.629 176.094 -0.562 0.000 1.034 223 V CA -1.069 60.840 62.300 -0.652 0.000 0.865 223 V CB 2.601 33.861 31.823 -0.938 0.000 0.995 223 V HN 0.228 8.017 8.190 -0.668 0.000 0.424 224 V N 6.462 126.011 119.914 -0.608 0.000 2.709 224 V HA 0.828 nan 4.120 nan 0.000 0.308 224 V C -1.710 174.126 176.094 -0.431 0.000 1.062 224 V CA -1.628 60.409 62.300 -0.439 0.000 0.901 224 V CB 3.664 35.230 31.823 -0.428 0.000 1.003 224 V HN 0.216 7.931 8.190 -0.791 0.000 0.425 225 G N 4.197 112.850 108.800 -0.246 0.000 2.322 225 G HA2 0.112 nan 3.960 nan 0.000 0.295 225 G HA3 0.112 nan 3.960 nan 0.000 0.295 225 G C -3.199 171.630 174.900 -0.118 0.000 1.369 225 G CA 0.618 45.596 45.100 -0.202 0.000 0.821 225 G HN 0.167 8.361 8.290 -0.159 0.000 0.536 226 E N -0.188 119.953 120.200 -0.098 0.000 2.324 226 E HA -0.078 nan 4.350 nan 0.000 0.271 226 E C 0.426 177.021 176.600 -0.009 0.000 1.028 226 E CA 1.115 57.481 56.400 -0.055 0.000 0.890 226 E CB -0.085 29.583 29.700 -0.054 0.000 1.004 226 E HN 0.291 8.585 8.360 -0.110 0.000 0.431 227 G N 4.464 113.283 108.800 0.031 0.000 2.179 227 G HA2 -0.418 nan 3.960 nan 0.000 0.260 227 G HA3 -0.418 nan 3.960 nan 0.000 0.260 227 G C -0.396 174.621 174.900 0.196 0.000 0.977 227 G CA -0.091 45.064 45.100 0.091 0.000 0.641 227 G HN 0.539 8.842 8.290 0.021 0.000 0.533 228 I N 2.562 123.240 120.570 0.181 0.000 2.598 228 I HA -0.275 nan 4.170 nan 0.000 0.284 228 I C -1.294 175.053 176.117 0.383 0.000 1.140 228 I CA -0.373 61.144 61.300 0.362 0.000 1.420 228 I CB -1.305 36.824 38.000 0.215 0.000 1.387 228 I HN -0.750 7.471 8.210 0.095 0.046 0.553 229 A N 6.727 129.798 122.820 0.418 0.000 2.437 229 A HA 0.423 nan 4.320 nan 0.000 0.292 229 A C 0.192 177.778 177.584 0.004 0.000 1.173 229 A CA -1.923 50.160 52.037 0.077 0.000 0.785 229 A CB 3.254 22.179 19.000 -0.125 0.000 1.351 229 A HN 0.234 8.865 8.150 0.801 0.000 0.431 230 M N 0.033 119.605 119.600 -0.047 0.000 2.202 230 M HA -0.339 nan 4.480 nan 0.000 0.262 230 M C 1.145 177.293 176.300 -0.252 0.000 1.063 230 M CA 3.382 58.613 55.300 -0.115 0.000 1.097 230 M CB -0.186 32.359 32.600 -0.091 0.000 1.382 230 M HN 0.461 8.735 8.290 -0.027 0.000 0.413 231 A N -1.949 120.698 122.820 -0.289 0.000 1.940 231 A HA -0.307 nan 4.320 nan 0.000 0.219 231 A C 1.789 179.205 177.584 -0.280 0.000 1.176 231 A CA 2.940 54.788 52.037 -0.316 0.000 0.631 231 A CB -1.446 17.351 19.000 -0.337 0.000 0.814 231 A HN 0.503 8.478 8.150 -0.269 0.014 0.446 232 H N -2.534 116.468 119.070 -0.113 0.000 2.462 232 H HA -0.217 nan 4.556 nan 0.000 0.292 232 H C 2.258 177.340 175.328 -0.410 0.000 1.049 232 H CA 2.301 58.296 56.048 -0.088 0.000 1.334 232 H CB -0.073 29.785 29.762 0.159 0.000 1.404 232 H HN -0.206 7.678 8.280 -0.442 0.131 0.544 233 L N 0.196 121.047 121.223 -0.621 0.000 2.044 233 L HA -0.249 nan 4.340 nan 0.000 0.205 233 L C 0.836 177.432 176.870 -0.456 0.000 1.075 233 L CA 2.802 57.060 54.840 -0.970 0.000 0.747 233 L CB -0.321 41.321 42.059 -0.695 0.000 0.903 233 L HN -0.211 7.611 8.230 -0.420 0.156 0.435 234 K N -1.337 118.786 120.400 -0.461 0.000 2.103 234 K HA -0.404 nan 4.320 nan 0.000 0.207 234 K C 2.630 179.146 176.600 -0.139 0.000 1.048 234 K CA 3.881 59.889 56.287 -0.465 0.000 0.930 234 K CB -0.438 31.713 32.500 -0.581 0.000 0.716 234 K HN 0.232 8.198 8.250 -0.473 0.000 0.444 235 G N -2.269 106.463 108.800 -0.114 0.000 2.418 235 G HA2 -0.247 nan 3.960 nan 0.000 0.217 235 G HA3 -0.247 nan 3.960 nan 0.000 0.217 235 G C 0.656 175.613 174.900 0.095 0.000 1.158 235 G CA 1.857 46.966 45.100 0.016 0.000 0.771 235 G HN 0.018 8.123 8.290 -0.167 0.085 0.545 236 A N 2.138 124.984 122.820 0.043 0.000 1.877 236 A HA -0.207 nan 4.320 nan 0.000 0.216 236 A C 2.175 179.731 177.584 -0.047 0.000 1.186 236 A CA 3.039 55.127 52.037 0.085 0.000 0.620 236 A CB -0.557 18.558 19.000 0.191 0.000 0.822 236 A HN -0.456 7.672 8.150 -0.037 0.000 0.443 237 I N -2.242 118.251 120.570 -0.129 0.000 2.394 237 I HA -0.401 nan 4.170 nan 0.000 0.251 237 I C 1.504 177.595 176.117 -0.043 0.000 1.136 237 I CA 1.647 62.803 61.300 -0.240 0.000 1.425 237 I CB -1.758 36.029 38.000 -0.356 0.000 1.079 237 I HN -0.487 7.654 8.210 -0.116 0.000 0.425 238 Y N 1.607 121.889 120.300 -0.030 0.000 2.097 238 Y HA -0.600 nan 4.550 nan 0.000 0.282 238 Y C 1.711 177.599 175.900 -0.020 0.000 1.152 238 Y CA 4.514 62.627 58.100 0.022 0.000 1.136 238 Y CB -0.106 38.371 38.460 0.030 0.000 0.975 238 Y HN -0.000 8.313 8.280 0.199 0.086 0.498 239 E N -1.935 118.272 120.200 0.012 0.000 2.160 239 E HA -0.431 nan 4.350 nan 0.000 0.195 239 E C 2.577 179.020 176.600 -0.262 0.000 0.991 239 E CA 2.897 59.223 56.400 -0.124 0.000 0.810 239 E CB -0.634 29.042 29.700 -0.040 0.000 0.742 239 E HN -0.194 8.264 8.360 0.163 0.000 0.466 240 L N 0.080 121.125 121.223 -0.296 0.000 1.994 240 L HA -0.319 nan 4.340 nan 0.000 0.208 240 L C 1.394 178.118 176.870 -0.242 0.000 1.071 240 L CA 3.030 57.650 54.840 -0.367 0.000 0.745 240 L CB -0.734 41.124 42.059 -0.335 0.000 0.892 240 L HN -0.095 7.893 8.230 -0.236 0.101 0.431 241 A N -1.763 120.970 122.820 -0.146 0.000 1.883 241 A HA -0.440 nan 4.320 nan 0.000 0.217 241 A C 2.207 179.740 177.584 -0.086 0.000 1.186 241 A CA 3.353 55.382 52.037 -0.013 0.000 0.624 241 A CB -0.897 18.137 19.000 0.057 0.000 0.822 241 A HN 0.234 8.298 8.150 -0.144 0.000 0.444 242 Q N -1.914 117.733 119.800 -0.255 0.000 2.096 242 Q HA -0.376 nan 4.340 nan 0.000 0.204 242 Q C 2.790 178.690 176.000 -0.168 0.000 0.982 242 Q CA 2.946 58.607 55.803 -0.237 0.000 0.850 242 Q CB -0.363 28.166 28.738 -0.348 0.000 0.901 242 Q HN 0.034 8.080 8.270 -0.373 0.000 0.422 243 A N -0.807 121.886 122.820 -0.212 0.000 1.929 243 A HA -0.173 nan 4.320 nan 0.000 0.216 243 A C 1.569 178.995 177.584 -0.262 0.000 1.176 243 A CA 2.586 54.494 52.037 -0.216 0.000 0.628 243 A CB -0.467 18.382 19.000 -0.252 0.000 0.816 243 A HN -0.340 7.657 8.150 -0.245 0.006 0.444 244 L N -4.000 117.002 121.223 -0.369 0.000 2.127 244 L HA -0.086 nan 4.340 nan 0.000 0.203 244 L C 1.384 177.840 176.870 -0.691 0.000 1.080 244 L CA 2.382 56.822 54.840 -0.667 0.000 0.768 244 L CB 0.466 41.882 42.059 -1.072 0.000 0.924 244 L HN -0.303 7.733 8.230 -0.323 0.000 0.444 245 F N -5.438 114.462 119.950 -0.083 0.000 2.688 245 F HA 0.187 nan 4.527 nan 0.000 0.310 245 F C 0.040 175.828 175.800 -0.019 0.000 1.098 245 F CA -0.782 57.202 58.000 -0.027 0.000 1.228 245 F CB 1.155 40.168 39.000 0.022 0.000 1.042 245 F HN -0.029 8.203 8.300 -0.113 0.000 0.557 246 G N -0.409 108.438 108.800 0.078 0.000 2.525 246 G HA2 -0.206 nan 3.960 nan 0.000 0.685 246 G HA3 -0.206 nan 3.960 nan 0.000 0.685 246 G C -2.193 172.716 174.900 0.015 0.000 1.290 246 G CA -0.682 44.442 45.100 0.040 0.000 0.915 246 G HN -0.595 7.608 8.290 0.003 0.088 0.548 247 P HA -0.002 nan 4.420 nan 0.000 0.222 247 P C -1.217 176.115 177.300 0.053 0.000 1.153 247 P CA 1.560 64.672 63.100 0.020 0.000 0.798 247 P CB 0.223 31.942 31.700 0.031 0.000 0.796 248 D N -3.849 116.591 120.400 0.068 0.000 2.325 248 D HA 0.081 nan 4.640 nan 0.000 0.234 248 D C -0.895 175.502 176.300 0.162 0.000 1.122 248 D CA -0.091 53.971 54.000 0.103 0.000 0.850 248 D CB -0.521 40.331 40.800 0.087 0.000 0.921 248 D HN 0.173 8.547 8.370 0.056 0.030 0.513 249 S N -0.000 115.776 115.700 0.128 0.000 2.585 249 S HA 0.110 nan 4.470 nan 0.000 0.277 249 S C -1.690 173.020 174.600 0.183 0.000 1.241 249 S CA -0.423 57.875 58.200 0.162 0.000 1.041 249 S CB 1.329 64.608 63.200 0.130 0.000 0.987 249 S HN -0.671 7.582 8.310 0.074 0.102 0.512 250 K N 1.617 122.181 120.400 0.273 0.000 2.502 250 K HA 0.386 nan 4.320 nan 0.000 0.257 250 K C -1.846 175.082 176.600 0.547 0.000 0.938 250 K CA -1.553 54.953 56.287 0.364 0.000 0.819 250 K CB 2.915 35.601 32.500 0.310 0.000 1.333 250 K HN -0.222 8.210 8.250 0.304 0.000 0.434 251 V N -3.860 116.397 119.914 0.572 0.000 2.966 251 V HA 0.741 nan 4.120 nan 0.000 0.317 251 V C -1.217 175.176 176.094 0.499 0.000 1.070 251 V CA -2.914 59.736 62.300 0.583 0.000 1.008 251 V CB 1.682 33.782 31.823 0.461 0.000 1.070 251 V HN 0.038 8.550 8.190 0.537 0.000 0.457 252 R N 1.746 122.394 120.500 0.247 0.000 2.621 252 R HA 0.442 nan 4.340 nan 0.000 0.284 252 R C -1.890 174.425 176.300 0.025 0.000 0.998 252 R CA -0.832 55.258 56.100 -0.017 0.000 0.895 252 R CB 4.545 34.411 30.300 -0.724 0.000 1.195 252 R HN 0.643 9.053 8.270 0.233 0.000 0.450 253 F N 2.353 122.300 119.950 -0.005 0.000 2.532 253 F HA 0.696 nan 4.527 nan 0.000 0.321 253 F C -0.472 175.333 175.800 0.007 0.000 1.089 253 F CA -1.224 56.809 58.000 0.054 0.000 0.926 253 F CB 2.586 41.627 39.000 0.068 0.000 1.168 253 F HN 0.173 8.675 8.300 0.338 0.000 0.459 254 Q N 0.634 120.528 119.800 0.157 0.000 2.456 254 Q HA 0.506 nan 4.340 nan 0.000 0.284 254 Q C -2.653 173.416 176.000 0.115 0.000 1.061 254 Q CA -3.122 52.735 55.803 0.090 0.000 0.799 254 Q CB 3.053 31.797 28.738 0.010 0.000 1.445 254 Q HN 0.512 8.864 8.270 0.138 0.000 0.411 255 P HA -0.009 nan 4.420 nan 0.000 0.271 255 P C -2.055 175.291 177.300 0.076 0.000 1.216 255 P CA 0.457 63.617 63.100 0.099 0.000 0.776 255 P CB 0.203 31.948 31.700 0.074 0.000 0.881 256 V N 2.970 122.940 119.914 0.093 0.000 3.258 256 V HA 0.166 nan 4.120 nan 0.000 0.299 256 V C -2.397 173.717 176.094 0.033 0.000 1.376 256 V CA -1.733 60.586 62.300 0.032 0.000 1.063 256 V CB 3.348 35.167 31.823 -0.006 0.000 1.103 256 V HN -0.291 7.977 8.190 0.131 0.000 0.451 257 Y N 2.641 122.788 120.300 -0.254 0.000 2.360 257 Y HA 0.501 nan 4.550 nan 0.000 0.337 257 Y C -1.800 173.741 175.900 -0.599 0.000 1.039 257 Y CA -1.130 56.818 58.100 -0.254 0.000 1.109 257 Y CB 1.728 40.089 38.460 -0.165 0.000 1.201 257 Y HN 0.055 8.264 8.280 -0.119 0.000 0.458 258 F N 4.951 124.347 119.950 -0.922 0.000 2.588 258 F HA 0.477 nan 4.527 nan 0.000 0.314 258 F C -1.701 173.470 175.800 -1.049 0.000 1.134 258 F CA -2.618 54.798 58.000 -0.974 0.000 0.961 258 F CB 1.727 40.197 39.000 -0.883 0.000 1.239 258 F HN 0.117 8.030 8.300 -0.646 0.000 0.448 259 P HA -0.171 nan 4.420 nan 0.000 0.220 259 P C -1.267 175.978 177.300 -0.092 0.000 1.148 259 P CA 1.298 64.290 63.100 -0.181 0.000 0.803 259 P CB 0.135 31.908 31.700 0.122 0.000 0.782 260 F N -8.295 111.662 119.950 0.012 0.000 2.645 260 F HA 0.314 nan 4.527 nan 0.000 0.300 260 F C -1.709 174.143 175.800 0.086 0.000 1.115 260 F CA -2.149 55.848 58.000 -0.004 0.000 1.355 260 F CB -1.096 37.870 39.000 -0.058 0.000 1.026 260 F HN -0.754 6.960 8.300 -0.905 0.043 0.536 261 V N -5.263 114.662 119.914 0.017 0.000 3.048 261 V HA 0.630 nan 4.120 nan 0.000 0.303 261 V C -2.438 173.760 176.094 0.174 0.000 1.214 261 V CA -1.648 60.718 62.300 0.109 0.000 0.984 261 V CB 2.897 34.753 31.823 0.054 0.000 1.054 261 V HN -0.813 7.275 8.190 -0.079 0.054 0.430 262 E N 1.435 121.727 120.200 0.153 0.000 2.531 262 E HA 0.467 nan 4.350 nan 0.000 0.323 262 E C -2.808 173.845 176.600 0.088 0.000 0.908 262 E CA -1.974 54.507 56.400 0.135 0.000 0.792 262 E CB 3.028 32.813 29.700 0.141 0.000 1.360 262 E HN 0.540 8.975 8.360 0.125 0.000 0.394 263 P HA 0.063 nan 4.420 nan 0.000 0.270 263 P C -1.796 175.598 177.300 0.157 0.000 1.227 263 P CA -0.395 62.779 63.100 0.123 0.000 0.788 263 P CB 1.185 32.947 31.700 0.103 0.000 0.926 264 G N -3.078 105.829 108.800 0.178 0.000 2.605 264 G HA2 0.908 nan 3.960 nan 0.000 0.296 264 G HA3 0.908 nan 3.960 nan 0.000 0.296 264 G C -2.427 172.622 174.900 0.250 0.000 1.304 264 G CA -0.961 44.276 45.100 0.227 0.000 0.941 264 G HN -0.003 8.386 8.290 0.165 0.000 0.475 265 A N -0.342 122.669 122.820 0.318 0.000 2.566 265 A HA 0.749 nan 4.320 nan 0.000 0.290 265 A C -2.770 174.986 177.584 0.287 0.000 1.071 265 A CA 0.098 52.319 52.037 0.306 0.000 0.658 265 A CB 3.361 22.623 19.000 0.437 0.000 1.285 265 A HN 0.508 8.881 8.150 0.371 0.000 0.427 266 Q N -2.155 117.739 119.800 0.157 0.000 2.365 266 Q HA 1.009 nan 4.340 nan 0.000 0.269 266 Q C -1.606 174.319 176.000 -0.124 0.000 1.061 266 Q CA -2.219 53.588 55.803 0.007 0.000 0.816 266 Q CB 3.344 32.072 28.738 -0.016 0.000 1.325 266 Q HN 0.675 9.031 8.270 0.143 0.000 0.446 267 F N -1.885 117.891 119.950 -0.290 0.000 2.546 267 F HA 0.976 nan 4.527 nan 0.000 0.320 267 F C -2.386 173.282 175.800 -0.220 0.000 1.076 267 F CA -3.064 54.611 58.000 -0.541 0.000 0.928 267 F CB 3.124 41.518 39.000 -1.010 0.000 1.189 267 F HN 0.668 8.543 8.300 -0.709 0.000 0.465 268 A N -0.146 122.726 122.820 0.086 0.000 2.435 268 A HA 0.898 nan 4.320 nan 0.000 0.304 268 A C -2.528 175.356 177.584 0.500 0.000 1.064 268 A CA -1.946 50.228 52.037 0.229 0.000 0.727 268 A CB 3.172 22.252 19.000 0.134 0.000 1.284 268 A HN 0.806 8.952 8.150 -0.007 0.000 0.415 269 V N -4.586 115.661 119.914 0.554 0.000 2.581 269 V HA 0.843 nan 4.120 nan 0.000 0.303 269 V C -1.611 174.715 176.094 0.386 0.000 1.041 269 V CA -3.476 59.139 62.300 0.526 0.000 0.907 269 V CB 2.610 34.637 31.823 0.339 0.000 0.994 269 V HN 0.575 9.019 8.190 0.423 0.000 0.442 270 W N 6.610 127.799 121.300 -0.184 0.000 2.481 270 W HA 0.206 nan 4.660 nan 0.000 0.320 270 W C -1.702 174.596 176.519 -0.369 0.000 1.209 270 W CA -1.775 55.099 57.345 -0.785 0.000 1.400 270 W CB 1.053 29.859 29.460 -1.089 0.000 1.361 270 W HN 0.774 9.050 8.180 0.327 0.101 0.456 271 W N 11.173 131.778 121.300 -1.158 0.000 2.360 271 W HA 0.207 nan 4.660 nan 0.000 0.344 271 W C -1.461 174.255 176.519 -1.337 0.000 1.025 271 W CA -3.941 52.688 57.345 -1.194 0.000 1.480 271 W CB -0.421 28.368 29.460 -1.117 0.000 1.350 271 W HN -0.028 7.708 8.180 -0.739 0.000 0.382 272 P HA -0.265 nan 4.420 nan 0.000 0.216 272 P C -0.320 176.500 177.300 -0.801 0.000 1.150 272 P CA 2.532 65.081 63.100 -0.918 0.000 0.843 272 P CB -0.181 31.330 31.700 -0.314 0.000 0.787 273 E N -2.010 117.661 120.200 -0.883 0.000 2.285 273 E HA -0.004 nan 4.350 nan 0.000 0.194 273 E C 0.926 176.792 176.600 -1.222 0.000 0.997 273 E CA 1.529 57.468 56.400 -0.769 0.000 0.845 273 E CB -0.660 28.817 29.700 -0.372 0.000 0.782 273 E HN -0.052 7.809 8.360 -0.832 0.000 0.491 274 G N -3.401 104.018 108.800 -2.302 0.000 2.986 274 G HA2 0.146 nan 3.960 nan 0.000 0.213 274 G HA3 0.146 nan 3.960 nan 0.000 0.213 274 G C 0.165 174.389 174.900 -1.127 0.000 1.156 274 G CA -0.533 43.239 45.100 -2.215 0.000 0.763 274 G HN -0.573 5.874 8.290 -2.858 0.129 0.547 275 G N -0.150 107.985 108.800 -1.109 0.000 2.356 275 G HA2 -0.310 nan 3.960 nan 0.000 0.296 275 G HA3 -0.310 nan 3.960 nan 0.000 0.296 275 G C -0.937 173.610 174.900 -0.588 0.000 1.022 275 G CA 0.591 45.232 45.100 -0.764 0.000 0.961 275 G HN -0.429 6.896 8.290 -1.319 0.173 0.510 276 K N -4.599 115.269 120.400 -0.886 0.000 2.587 276 K HA 0.169 nan 4.320 nan 0.000 0.276 276 K C -2.194 174.320 176.600 -0.143 0.000 0.956 276 K CA -2.267 53.885 56.287 -0.224 0.000 0.857 276 K CB 2.246 34.725 32.500 -0.036 0.000 1.431 276 K HN -0.622 6.849 8.250 -1.286 0.007 0.420 277 W N 0.546 122.014 121.300 0.279 0.000 2.304 277 W HA 0.174 nan 4.660 nan 0.000 0.313 277 W C -0.336 176.256 176.519 0.121 0.000 1.323 277 W CA 0.259 57.767 57.345 0.270 0.000 1.223 277 W CB 0.491 30.114 29.460 0.272 0.000 1.237 277 W HN 0.229 8.755 8.180 0.577 0.000 0.535 278 L N 4.889 126.316 121.223 0.341 0.000 2.296 278 L HA 0.231 nan 4.340 nan 0.000 0.286 278 L C -0.386 176.585 176.870 0.168 0.000 1.023 278 L CA -1.167 53.778 54.840 0.175 0.000 0.812 278 L CB 1.609 43.688 42.059 0.034 0.000 1.223 278 L HN 0.769 9.221 8.230 0.370 0.000 0.421 279 E N 5.187 125.438 120.200 0.086 0.000 2.129 279 E HA -0.033 nan 4.350 nan 0.000 0.283 279 E C -0.931 175.635 176.600 -0.058 0.000 1.080 279 E CA 0.624 57.024 56.400 0.001 0.000 0.867 279 E CB -0.357 29.328 29.700 -0.025 0.000 1.056 279 E HN 0.483 8.888 8.360 0.074 0.000 0.404 280 L N 3.349 124.498 121.223 -0.124 0.000 2.200 280 L HA 0.187 nan 4.340 nan 0.000 0.200 280 L C -0.592 176.041 176.870 -0.394 0.000 1.072 280 L CA 1.008 55.762 54.840 -0.144 0.000 0.787 280 L CB 1.055 43.209 42.059 0.158 0.000 0.957 280 L HN 0.266 8.424 8.230 -0.120 0.000 0.459 281 G N -6.624 101.558 108.800 -1.030 0.000 2.494 281 G HA2 0.217 nan 3.960 nan 0.000 0.308 281 G HA3 0.217 nan 3.960 nan 0.000 0.308 281 G C -2.601 171.802 174.900 -0.829 0.000 1.263 281 G CA 0.236 44.858 45.100 -0.798 0.000 0.840 281 G HN -0.777 6.649 8.290 -1.441 0.000 0.479 282 G N -2.887 105.756 108.800 -0.262 0.000 2.685 282 G HA2 1.058 nan 3.960 nan 0.000 0.298 282 G HA3 1.058 nan 3.960 nan 0.000 0.298 282 G C -2.941 172.124 174.900 0.275 0.000 1.277 282 G CA -2.086 43.031 45.100 0.028 0.000 0.986 282 G HN -0.412 7.811 8.290 -0.112 0.000 0.487 283 A N -3.026 119.972 122.820 0.297 0.000 2.490 283 A HA 0.810 nan 4.320 nan 0.000 0.292 283 A C -2.571 175.203 177.584 0.316 0.000 1.047 283 A CA 0.164 52.435 52.037 0.390 0.000 0.632 283 A CB 2.285 21.654 19.000 0.614 0.000 1.323 283 A HN 0.143 8.462 8.150 0.282 0.000 0.448 284 G N -4.392 104.592 108.800 0.307 0.000 2.320 284 G HA2 0.241 nan 3.960 nan 0.000 0.296 284 G HA3 0.241 nan 3.960 nan 0.000 0.296 284 G C -2.967 172.086 174.900 0.256 0.000 1.306 284 G CA 0.708 45.958 45.100 0.250 0.000 0.836 284 G HN 0.136 8.640 8.290 0.358 0.000 0.517 285 M N -0.739 118.985 119.600 0.206 0.000 2.209 285 M HA 0.496 nan 4.480 nan 0.000 0.355 285 M C 0.417 176.802 176.300 0.142 0.000 1.171 285 M CA -2.878 52.547 55.300 0.208 0.000 1.069 285 M CB 0.235 32.937 32.600 0.170 0.000 1.622 285 M HN -0.056 8.339 8.290 0.174 0.000 0.459 286 V N 4.924 124.897 119.914 0.099 0.000 2.752 286 V HA -0.288 nan 4.120 nan 0.000 0.306 286 V C -0.056 175.994 176.094 -0.074 0.000 1.099 286 V CA 1.337 63.594 62.300 -0.072 0.000 1.240 286 V CB -1.165 30.418 31.823 -0.400 0.000 0.887 286 V HN 0.100 8.269 8.190 0.154 0.113 0.499 287 H N 8.568 127.568 119.070 -0.118 0.000 2.683 287 H HA 0.221 nan 4.556 nan 0.000 0.339 287 H C 0.164 175.455 175.328 -0.063 0.000 1.081 287 H CA -0.926 55.102 56.048 -0.034 0.000 1.432 287 H CB 1.780 31.557 29.762 0.025 0.000 1.462 287 H HN -0.248 8.078 8.280 0.077 0.000 0.557 288 P HA -0.344 nan 4.420 nan 0.000 0.216 288 P C 0.745 178.200 177.300 0.260 0.000 1.154 288 P CA 2.950 66.127 63.100 0.129 0.000 0.865 288 P CB 0.331 32.036 31.700 0.010 0.000 0.789 289 K N -3.734 116.937 120.400 0.452 0.000 2.362 289 K HA -0.177 nan 4.320 nan 0.000 0.200 289 K C 2.477 179.166 176.600 0.148 0.000 1.046 289 K CA 2.700 59.156 56.287 0.281 0.000 0.952 289 K CB -0.256 32.378 32.500 0.224 0.000 0.753 289 K HN -0.373 8.390 8.250 0.864 0.006 0.466 290 V N -0.081 119.878 119.914 0.075 0.000 2.488 290 V HA -0.270 nan 4.120 nan 0.000 0.246 290 V C 1.834 177.905 176.094 -0.040 0.000 1.046 290 V CA 4.388 66.645 62.300 -0.072 0.000 1.053 290 V CB -0.634 31.063 31.823 -0.210 0.000 0.679 290 V HN 0.268 8.367 8.190 0.119 0.163 0.458 291 F N -0.706 119.283 119.950 0.064 0.000 2.259 291 F HA -0.296 nan 4.527 nan 0.000 0.298 291 F C 1.950 177.794 175.800 0.074 0.000 1.088 291 F CA 2.529 60.552 58.000 0.039 0.000 1.358 291 F CB -0.870 38.203 39.000 0.122 0.000 1.040 291 F HN -0.908 7.386 8.300 -0.010 0.000 0.505 292 Q N -0.874 119.096 119.800 0.284 0.000 2.119 292 Q HA -0.380 nan 4.340 nan 0.000 0.201 292 Q C 2.282 178.395 176.000 0.188 0.000 0.972 292 Q CA 3.413 59.346 55.803 0.217 0.000 0.847 292 Q CB -0.332 28.518 28.738 0.187 0.000 0.903 292 Q HN -0.270 8.152 8.270 0.275 0.013 0.433 293 A N -0.055 122.859 122.820 0.157 0.000 1.898 293 A HA -0.228 nan 4.320 nan 0.000 0.216 293 A C 2.068 179.767 177.584 0.191 0.000 1.181 293 A CA 3.182 55.314 52.037 0.159 0.000 0.620 293 A CB -0.783 18.253 19.000 0.060 0.000 0.819 293 A HN -0.456 7.769 8.150 0.137 0.008 0.442 294 V N -0.530 119.454 119.914 0.117 0.000 2.233 294 V HA -0.552 nan 4.120 nan 0.000 0.247 294 V C 2.172 178.384 176.094 0.197 0.000 1.050 294 V CA 4.810 67.160 62.300 0.083 0.000 1.010 294 V CB -0.880 30.864 31.823 -0.133 0.000 0.637 294 V HN -0.237 7.934 8.190 0.092 0.074 0.444 295 D N -1.176 119.355 120.400 0.217 0.000 2.097 295 D HA -0.293 nan 4.640 nan 0.000 0.195 295 D C 2.105 178.530 176.300 0.208 0.000 0.989 295 D CA 3.532 57.676 54.000 0.240 0.000 0.827 295 D CB -0.584 40.357 40.800 0.235 0.000 0.966 295 D HN -0.097 8.398 8.370 0.210 0.000 0.456 296 A N -0.312 122.628 122.820 0.200 0.000 1.917 296 A HA -0.293 nan 4.320 nan 0.000 0.219 296 A C 2.067 179.763 177.584 0.186 0.000 1.182 296 A CA 3.066 55.205 52.037 0.170 0.000 0.633 296 A CB -0.676 18.427 19.000 0.171 0.000 0.819 296 A HN 0.050 8.321 8.150 0.202 0.000 0.448 297 Y N -1.148 119.235 120.300 0.138 0.000 2.314 297 Y HA -0.311 nan 4.550 nan 0.000 0.293 297 Y C 1.923 177.890 175.900 0.112 0.000 1.129 297 Y CA 3.185 61.368 58.100 0.139 0.000 1.201 297 Y CB 0.290 38.901 38.460 0.252 0.000 0.999 297 Y HN -0.238 8.278 8.280 0.400 0.004 0.541 298 R N -1.170 119.519 120.500 0.316 0.000 2.066 298 R HA -0.439 nan 4.340 nan 0.000 0.232 298 R C 2.359 178.713 176.300 0.091 0.000 1.131 298 R CA 4.048 60.279 56.100 0.218 0.000 0.955 298 R CB -0.305 30.121 30.300 0.210 0.000 0.851 298 R HN 0.042 8.380 8.270 0.327 0.128 0.432 299 E N -0.656 119.591 120.200 0.080 0.000 2.118 299 E HA -0.342 nan 4.350 nan 0.000 0.195 299 E C 2.740 179.326 176.600 -0.024 0.000 0.992 299 E CA 3.068 59.487 56.400 0.032 0.000 0.804 299 E CB -0.476 29.250 29.700 0.044 0.000 0.741 299 E HN 0.457 8.780 8.360 0.119 0.108 0.458 300 R N 0.362 120.816 120.500 -0.077 0.000 2.105 300 R HA -0.256 nan 4.340 nan 0.000 0.239 300 R C 1.382 177.584 176.300 -0.164 0.000 1.135 300 R CA 2.964 58.967 56.100 -0.162 0.000 0.967 300 R CB -0.058 30.056 30.300 -0.310 0.000 0.861 300 R HN -0.465 7.686 8.270 -0.054 0.087 0.442 301 L N -2.497 118.635 121.223 -0.153 0.000 2.591 301 L HA 0.123 nan 4.340 nan 0.000 0.228 301 L C 0.103 176.950 176.870 -0.038 0.000 1.133 301 L CA -0.034 54.751 54.840 -0.092 0.000 0.880 301 L CB -0.056 41.977 42.059 -0.044 0.000 1.033 301 L HN -0.662 7.372 8.230 -0.142 0.111 0.450 302 G N -2.335 106.448 108.800 -0.028 0.000 2.157 302 G HA2 -0.404 nan 3.960 nan 0.000 0.239 302 G HA3 -0.404 nan 3.960 nan 0.000 0.239 302 G C -0.572 174.329 174.900 0.002 0.000 0.982 302 G CA 0.057 45.149 45.100 -0.013 0.000 0.650 302 G HN -0.269 7.802 8.290 -0.036 0.198 0.527 303 L N 0.897 122.131 121.223 0.019 0.000 2.357 303 L HA 0.328 nan 4.340 nan 0.000 0.273 303 L C -1.553 175.342 176.870 0.041 0.000 1.080 303 L CA -2.713 52.145 54.840 0.031 0.000 0.803 303 L CB 0.708 42.797 42.059 0.050 0.000 1.174 303 L HN -0.178 8.027 8.230 0.023 0.039 0.443 304 P HA 0.335 nan 4.420 nan 0.000 0.274 304 P C -2.495 174.839 177.300 0.058 0.000 1.237 304 P CA -2.263 60.857 63.100 0.033 0.000 0.793 304 P CB -0.347 31.361 31.700 0.013 0.000 0.977 305 P HA -0.009 nan 4.420 nan 0.000 0.275 305 P C -1.764 175.562 177.300 0.044 0.000 1.228 305 P CA -0.692 62.469 63.100 0.102 0.000 0.786 305 P CB 0.932 32.689 31.700 0.095 0.000 0.927 306 A N -0.618 122.228 122.820 0.043 0.000 2.548 306 A HA 0.233 nan 4.320 nan 0.000 0.236 306 A C -0.287 176.960 177.584 -0.563 0.000 1.246 306 A CA 0.424 52.308 52.037 -0.254 0.000 0.993 306 A CB 2.004 20.792 19.000 -0.354 0.000 1.209 306 A HN 0.346 8.966 8.150 0.239 -0.327 0.570 307 Y N -2.117 118.132 120.300 -0.085 0.000 2.801 307 Y HA 0.203 nan 4.550 nan 0.000 0.318 307 Y C 0.390 176.146 175.900 -0.241 0.000 1.073 307 Y CA -0.596 57.345 58.100 -0.265 0.000 1.360 307 Y CB -0.249 38.023 38.460 -0.313 0.000 1.220 307 Y HN -0.686 8.180 8.280 0.259 -0.431 0.536 308 R N 0.479 120.930 120.500 -0.081 0.000 2.057 308 R HA -0.040 nan 4.340 nan 0.000 0.224 308 R C 0.883 177.143 176.300 -0.066 0.000 1.136 308 R CA 1.477 57.557 56.100 -0.034 0.000 0.968 308 R CB -0.162 30.132 30.300 -0.009 0.000 0.863 308 R HN -0.206 7.923 8.270 -0.117 0.071 0.433 309 G N -1.538 107.200 108.800 -0.103 0.000 3.820 309 G HA2 0.157 nan 3.960 nan 0.000 0.293 309 G HA3 0.157 nan 3.960 nan 0.000 0.293 309 G C -1.613 173.218 174.900 -0.115 0.000 1.152 309 G CA -0.653 44.398 45.100 -0.082 0.000 0.921 309 G HN 0.272 8.486 8.290 -0.127 0.000 0.544 310 V N -5.628 114.165 119.914 -0.202 0.000 3.093 310 V HA 0.785 nan 4.120 nan 0.000 0.320 310 V C -1.123 174.890 176.094 -0.135 0.000 1.093 310 V CA -2.711 59.459 62.300 -0.217 0.000 1.016 310 V CB 1.401 33.011 31.823 -0.355 0.000 1.096 310 V HN -0.806 7.165 8.190 -0.258 0.064 0.452 311 T N -2.864 111.684 114.554 -0.010 0.000 2.858 311 T HA 0.517 nan 4.350 nan 0.000 0.285 311 T C -1.586 173.249 174.700 0.225 0.000 1.052 311 T CA -2.425 59.782 62.100 0.179 0.000 1.009 311 T CB 2.725 71.688 68.868 0.158 0.000 1.241 311 T HN 0.367 8.585 8.240 -0.038 0.000 0.542 312 G N -1.765 107.220 108.800 0.309 0.000 2.489 312 G HA2 0.678 nan 3.960 nan 0.000 0.291 312 G HA3 0.678 nan 3.960 nan 0.000 0.291 312 G C -2.926 172.115 174.900 0.235 0.000 1.487 312 G CA 0.637 45.857 45.100 0.200 0.000 0.795 312 G HN -0.288 8.198 8.290 0.327 0.000 0.513 313 F N -3.082 116.967 119.950 0.164 0.000 2.603 313 F HA 1.090 nan 4.527 nan 0.000 0.317 313 F C -3.047 172.849 175.800 0.160 0.000 1.066 313 F CA -3.599 54.504 58.000 0.171 0.000 0.941 313 F CB 3.181 42.306 39.000 0.209 0.000 1.291 313 F HN 0.271 8.328 8.300 -0.404 0.000 0.472 314 A N -1.890 121.218 122.820 0.480 0.000 2.572 314 A HA 0.892 nan 4.320 nan 0.000 0.295 314 A C -3.077 174.735 177.584 0.380 0.000 1.072 314 A CA -0.725 51.469 52.037 0.261 0.000 0.691 314 A CB 3.247 22.278 19.000 0.051 0.000 1.291 314 A HN 0.475 8.924 8.150 0.498 0.000 0.404 315 F N -3.378 116.720 119.950 0.247 0.000 2.643 315 F HA 0.980 nan 4.527 nan 0.000 0.314 315 F C -2.158 173.735 175.800 0.154 0.000 1.096 315 F CA -2.543 55.609 58.000 0.254 0.000 0.953 315 F CB 2.982 42.174 39.000 0.319 0.000 1.345 315 F HN -0.035 7.997 8.300 -0.448 0.000 0.468 316 G N -2.355 106.678 108.800 0.388 0.000 2.746 316 G HA2 0.811 nan 3.960 nan 0.000 0.297 316 G HA3 0.811 nan 3.960 nan 0.000 0.297 316 G C -3.317 171.759 174.900 0.294 0.000 1.426 316 G CA 0.120 45.339 45.100 0.199 0.000 0.989 316 G HN -0.070 8.547 8.290 0.545 0.000 0.520 317 L N -3.376 118.003 121.223 0.260 0.000 2.469 317 L HA 0.957 nan 4.340 nan 0.000 0.256 317 L C -1.369 175.598 176.870 0.161 0.000 1.006 317 L CA -1.474 53.494 54.840 0.213 0.000 0.832 317 L CB 2.786 45.034 42.059 0.315 0.000 1.421 317 L HN 0.709 9.068 8.230 0.216 0.000 0.410 318 G N -1.808 107.063 108.800 0.117 0.000 2.372 318 G HA2 0.220 nan 3.960 nan 0.000 0.283 318 G HA3 0.220 nan 3.960 nan 0.000 0.283 318 G C -0.212 174.735 174.900 0.077 0.000 1.177 318 G CA -0.695 44.473 45.100 0.114 0.000 0.842 318 G HN -0.070 8.270 8.290 0.083 0.000 0.503 319 V N 5.067 125.029 119.914 0.080 0.000 2.379 319 V HA -0.319 nan 4.120 nan 0.000 0.243 319 V C 1.811 177.862 176.094 -0.072 0.000 1.035 319 V CA 3.952 66.255 62.300 0.004 0.000 1.035 319 V CB -0.132 31.682 31.823 -0.015 0.000 0.673 319 V HN 0.284 8.558 8.190 0.139 0.000 0.457 320 E N -0.248 119.896 120.200 -0.094 0.000 2.086 320 E HA -0.492 nan 4.350 nan 0.000 0.200 320 E C 1.816 178.397 176.600 -0.032 0.000 1.012 320 E CA 3.881 60.169 56.400 -0.187 0.000 0.812 320 E CB -0.916 28.721 29.700 -0.105 0.000 0.743 320 E HN -0.220 8.139 8.360 -0.002 0.000 0.453 321 R N -1.544 118.941 120.500 -0.024 0.000 2.113 321 R HA -0.338 nan 4.340 nan 0.000 0.244 321 R C 2.086 178.368 176.300 -0.030 0.000 1.142 321 R CA 3.408 59.494 56.100 -0.023 0.000 0.953 321 R CB -0.297 29.979 30.300 -0.039 0.000 0.860 321 R HN 0.141 8.392 8.270 -0.032 0.000 0.438 322 L N -1.487 119.709 121.223 -0.044 0.000 1.961 322 L HA -0.257 nan 4.340 nan 0.000 0.210 322 L C 1.974 178.766 176.870 -0.130 0.000 1.072 322 L CA 2.470 57.256 54.840 -0.090 0.000 0.749 322 L CB -1.217 40.784 42.059 -0.098 0.000 0.889 322 L HN -0.694 7.516 8.230 -0.033 0.000 0.432 323 A N -1.066 121.697 122.820 -0.096 0.000 1.940 323 A HA -0.487 nan 4.320 nan 0.000 0.221 323 A C 2.537 180.227 177.584 0.175 0.000 1.190 323 A CA 3.079 55.111 52.037 -0.007 0.000 0.647 323 A CB -0.794 18.234 19.000 0.045 0.000 0.821 323 A HN 0.004 8.099 8.150 -0.091 0.000 0.457 324 M N -2.286 117.445 119.600 0.219 0.000 2.064 324 M HA -0.378 nan 4.480 nan 0.000 0.260 324 M C 2.134 178.485 176.300 0.085 0.000 1.073 324 M CA 4.068 59.514 55.300 0.243 0.000 1.124 324 M CB 0.346 33.065 32.600 0.199 0.000 1.326 324 M HN 0.114 8.477 8.290 0.150 0.017 0.410 325 L N -3.601 117.600 121.223 -0.036 0.000 2.362 325 L HA -0.187 nan 4.340 nan 0.000 0.219 325 L C 1.492 178.236 176.870 -0.211 0.000 1.134 325 L CA 2.767 57.519 54.840 -0.147 0.000 0.807 325 L CB -0.365 41.529 42.059 -0.274 0.000 0.927 325 L HN -0.550 7.656 8.230 -0.039 0.000 0.447 326 R N -1.817 118.542 120.500 -0.235 0.000 2.156 326 R HA -0.110 nan 4.340 nan 0.000 0.207 326 R C 1.136 177.279 176.300 -0.261 0.000 1.040 326 R CA 1.760 57.659 56.100 -0.335 0.000 1.013 326 R CB 0.928 30.898 30.300 -0.551 0.000 0.931 326 R HN 0.081 8.180 8.270 -0.213 0.043 0.465 327 Y N -3.621 116.743 120.300 0.107 0.000 2.449 327 Y HA 0.166 nan 4.550 nan 0.000 0.254 327 Y C 0.178 176.190 175.900 0.186 0.000 1.140 327 Y CA -0.552 57.660 58.100 0.186 0.000 1.272 327 Y CB 0.471 39.137 38.460 0.343 0.000 1.114 327 Y HN -0.512 7.723 8.280 -0.076 0.000 0.525 328 G N -0.645 108.303 108.800 0.247 0.000 2.212 328 G HA2 -0.445 nan 3.960 nan 0.000 0.255 328 G HA3 -0.445 nan 3.960 nan 0.000 0.255 328 G C -0.625 174.412 174.900 0.230 0.000 1.062 328 G CA 0.358 45.575 45.100 0.195 0.000 0.815 328 G HN -0.073 8.263 8.290 0.162 0.051 0.497 329 I N 1.177 121.909 120.570 0.270 0.000 2.322 329 I HA 0.103 nan 4.170 nan 0.000 0.292 329 I C -0.877 175.279 176.117 0.064 0.000 1.060 329 I CA -2.991 58.456 61.300 0.244 0.000 1.309 329 I CB 0.628 38.780 38.000 0.254 0.000 1.415 329 I HN -0.532 7.753 8.210 0.285 0.096 0.492 330 P HA -0.049 nan 4.420 nan 0.000 0.219 330 P C -0.961 176.192 177.300 -0.245 0.000 1.150 330 P CA 1.363 64.415 63.100 -0.080 0.000 0.814 330 P CB 0.302 31.987 31.700 -0.026 0.000 0.787 331 D N -2.513 117.547 120.400 -0.566 0.000 2.481 331 D HA 0.140 nan 4.640 nan 0.000 0.246 331 D C 0.173 176.072 176.300 -0.669 0.000 1.109 331 D CA -1.672 51.907 54.000 -0.701 0.000 0.845 331 D CB 1.128 41.245 40.800 -1.138 0.000 1.160 331 D HN -0.587 7.361 8.370 -0.703 0.000 0.534 332 I N 5.498 125.893 120.570 -0.292 0.000 2.700 332 I HA -0.370 nan 4.170 nan 0.000 0.261 332 I C 0.645 176.743 176.117 -0.031 0.000 1.219 332 I CA 1.946 63.214 61.300 -0.053 0.000 1.463 332 I CB 0.324 38.384 38.000 0.101 0.000 1.092 332 I HN 0.130 8.212 8.210 -0.214 0.000 0.452 333 R N -1.145 119.256 120.500 -0.165 0.000 2.316 333 R HA -0.290 nan 4.340 nan 0.000 0.202 333 R C 2.056 178.347 176.300 -0.014 0.000 1.029 333 R CA 2.321 58.404 56.100 -0.029 0.000 1.018 333 R CB -0.533 29.748 30.300 -0.031 0.000 0.888 333 R HN -0.732 7.567 8.270 -0.276 -0.195 0.471 334 Y N -1.538 118.512 120.300 -0.416 0.000 2.263 334 Y HA -0.240 nan 4.550 nan 0.000 0.292 334 Y C 2.414 178.003 175.900 -0.519 0.000 1.130 334 Y CA 0.442 58.084 58.100 -0.762 0.000 1.179 334 Y CB -0.693 36.807 38.460 -1.601 0.000 0.998 334 Y HN -0.165 7.606 8.280 -0.580 0.162 0.532 335 F N -0.271 119.700 119.950 0.035 0.000 2.063 335 F HA -0.417 nan 4.527 nan 0.000 0.298 335 F C 1.799 177.676 175.800 0.128 0.000 1.105 335 F CA 3.790 61.885 58.000 0.158 0.000 1.215 335 F CB -1.012 38.056 39.000 0.113 0.000 0.972 335 F HN -0.670 7.352 8.300 -0.462 0.000 0.483 336 F N -3.409 116.753 119.950 0.352 0.000 2.727 336 F HA 0.100 nan 4.527 nan 0.000 0.302 336 F C 1.363 177.261 175.800 0.164 0.000 1.097 336 F CA 0.646 58.785 58.000 0.233 0.000 1.330 336 F CB -0.468 38.632 39.000 0.167 0.000 1.084 336 F HN -0.419 8.175 8.300 0.490 0.000 0.578 337 G N -1.416 107.545 108.800 0.268 0.000 2.559 337 G HA2 -0.134 nan 3.960 nan 0.000 0.216 337 G HA3 -0.134 nan 3.960 nan 0.000 0.216 337 G C 0.810 175.802 174.900 0.154 0.000 1.126 337 G CA 0.241 45.441 45.100 0.166 0.000 0.778 337 G HN -0.464 7.768 8.290 0.231 0.197 0.543 338 G N 0.635 109.558 108.800 0.205 0.000 2.269 338 G HA2 -0.441 nan 3.960 nan 0.000 0.277 338 G HA3 -0.441 nan 3.960 nan 0.000 0.277 338 G C -0.431 174.557 174.900 0.146 0.000 1.008 338 G CA 0.280 45.492 45.100 0.187 0.000 0.774 338 G HN -0.040 8.346 8.290 0.257 0.058 0.511 339 R N -0.298 120.283 120.500 0.136 0.000 2.248 339 R HA 0.040 nan 4.340 nan 0.000 0.328 339 R C 0.458 176.835 176.300 0.129 0.000 1.067 339 R CA -1.201 54.958 56.100 0.098 0.000 0.924 339 R CB 0.257 30.576 30.300 0.031 0.000 1.013 339 R HN -0.318 8.003 8.270 0.140 0.032 0.454 340 L N 7.455 128.730 121.223 0.086 0.000 2.081 340 L HA -0.477 nan 4.340 nan 0.000 0.212 340 L C 1.718 178.615 176.870 0.045 0.000 1.080 340 L CA 3.240 58.119 54.840 0.065 0.000 0.754 340 L CB -0.386 41.703 42.059 0.050 0.000 0.893 340 L HN 0.780 9.053 8.230 0.073 0.000 0.433 341 K N -1.263 119.160 120.400 0.039 0.000 2.360 341 K HA -0.224 nan 4.320 nan 0.000 0.201 341 K C 0.764 177.381 176.600 0.029 0.000 1.046 341 K CA 2.498 58.792 56.287 0.011 0.000 0.945 341 K CB -0.653 31.846 32.500 -0.003 0.000 0.750 341 K HN -0.010 8.255 8.250 0.040 0.009 0.464 342 F N -0.433 119.463 119.950 -0.089 0.000 2.222 342 F HA -0.044 nan 4.527 nan 0.000 0.285 342 F C 1.072 176.919 175.800 0.078 0.000 1.068 342 F CA 1.992 59.945 58.000 -0.078 0.000 1.265 342 F CB 1.008 39.909 39.000 -0.166 0.000 1.087 342 F HN -0.302 7.932 8.300 0.182 0.176 0.511 343 L N -0.840 120.323 121.223 -0.098 0.000 2.079 343 L HA -0.518 nan 4.340 nan 0.000 0.210 343 L C 2.494 179.322 176.870 -0.070 0.000 1.081 343 L CA 3.353 58.107 54.840 -0.143 0.000 0.752 343 L CB -0.720 41.332 42.059 -0.012 0.000 0.896 343 L HN -0.096 8.235 8.230 0.169 0.000 0.433 344 E N -1.357 118.793 120.200 -0.083 0.000 2.209 344 E HA -0.382 nan 4.350 nan 0.000 0.196 344 E C 2.646 179.131 176.600 -0.191 0.000 0.993 344 E CA 2.825 59.168 56.400 -0.094 0.000 0.819 344 E CB -0.558 29.103 29.700 -0.064 0.000 0.745 344 E HN 0.055 8.382 8.360 -0.055 0.000 0.477 345 Q N -1.865 117.724 119.800 -0.352 0.000 2.291 345 Q HA -0.235 nan 4.340 nan 0.000 0.206 345 Q C 1.946 177.490 176.000 -0.760 0.000 0.976 345 Q CA 2.246 57.694 55.803 -0.592 0.000 0.875 345 Q CB 0.212 28.455 28.738 -0.825 0.000 0.927 345 Q HN -0.556 7.483 8.270 -0.335 0.029 0.450 346 F N -4.345 115.404 119.950 -0.335 0.000 2.730 346 F HA 0.209 nan 4.527 nan 0.000 0.295 346 F C 0.332 175.989 175.800 -0.238 0.000 1.143 346 F CA -0.712 57.085 58.000 -0.339 0.000 1.367 346 F CB -0.875 37.840 39.000 -0.474 0.000 0.970 346 F HN -0.407 7.605 8.300 -0.222 0.155 0.514 347 K N -0.154 120.193 120.400 -0.089 0.000 2.062 347 K HA -0.087 nan 4.320 nan 0.000 0.205 347 K C 1.446 178.013 176.600 -0.054 0.000 1.051 347 K CA 2.622 58.875 56.287 -0.057 0.000 0.941 347 K CB -0.070 32.396 32.500 -0.058 0.000 0.719 347 K HN -0.532 7.542 8.250 -0.154 0.083 0.440 348 G N -2.892 105.862 108.800 -0.077 0.000 2.509 348 G HA2 -0.005 nan 3.960 nan 0.000 0.218 348 G HA3 -0.005 nan 3.960 nan 0.000 0.218 348 G C 0.558 175.435 174.900 -0.039 0.000 1.124 348 G CA 0.142 45.207 45.100 -0.057 0.000 0.776 348 G HN -0.018 8.205 8.290 -0.112 0.000 0.547 349 V N 3.353 123.241 119.914 -0.044 0.000 1.959 349 V HA -0.102 nan 4.120 nan 0.000 0.242 349 V C -0.619 175.470 176.094 -0.009 0.000 1.613 349 V CA -0.610 61.679 62.300 -0.019 0.000 1.566 349 V CB -2.507 29.287 31.823 -0.048 0.000 1.547 349 V HN -0.553 7.557 8.190 -0.060 0.043 0.503 350 L N 0.000 121.220 121.223 -0.005 0.000 2.949 350 L HA 0.000 nan 4.340 nan 0.000 0.249 350 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 350 L CB 0.000 42.062 42.059 0.006 0.000 0.961 350 L HN 0.000 8.159 8.230 -0.007 0.066 0.502