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 2h1l_1_M DATA FIRST_RESID 91 DATA SEQUENCE SPLSSSVPSQ KTYQGSYGFR LGFLHSGTAK SVTCTYSPAL NKMFCQLAKT DATA SEQUENCE CPVQLWVDST PPPGTRVRAM AIYKQSQHMT EVVRRCPHHE RCSDSDGLAP DATA SEQUENCE PQHLIRVEGN LRVEYLDDRN TFRHSVVVPY EPPEVGSDCT TIHYNYMCNS DATA SEQUENCE SCMGGMNRRP ILTIITLEDS SGNLLGRNSF EVRVCACPGR DRRTEEENL 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 91 S HA 0.000 nan 4.470 nan 0.000 0.327 91 S C 0.000 174.521 174.600 -0.131 0.000 1.055 91 S CA 0.000 58.144 58.200 -0.094 0.000 1.107 91 S CB 0.000 63.167 63.200 -0.055 0.000 0.593 92 P HA 0.576 nan 4.420 nan 0.000 0.281 92 P C 0.101 177.253 177.300 -0.246 0.000 1.249 92 P CA -0.688 62.231 63.100 -0.301 0.000 0.810 92 P CB 0.906 32.276 31.700 -0.551 0.000 1.008 93 L N 0.814 121.965 121.223 -0.120 0.000 2.505 93 L HA 0.360 4.700 4.340 -0.000 0.000 0.226 93 L C 1.113 178.064 176.870 0.134 0.000 1.211 93 L CA -0.457 54.386 54.840 0.006 0.000 0.828 93 L CB 0.189 42.266 42.059 0.029 0.000 1.331 93 L HN 0.635 nan 8.230 nan 0.000 0.513 94 S N -2.275 113.546 115.700 0.203 0.000 2.570 94 S HA 0.328 4.798 4.470 -0.000 0.000 0.286 94 S C 0.213 174.910 174.600 0.161 0.000 1.099 94 S CA -0.168 58.212 58.200 0.301 0.000 0.913 94 S CB 1.776 65.132 63.200 0.260 0.000 1.085 94 S HN 0.598 nan 8.310 nan 0.000 0.480 95 S N 0.799 116.576 115.700 0.128 0.000 2.478 95 S HA 0.125 4.595 4.470 -0.000 0.000 0.222 95 S C 1.014 175.640 174.600 0.043 0.000 1.008 95 S CA 0.325 58.567 58.200 0.071 0.000 0.928 95 S CB -0.703 62.529 63.200 0.053 0.000 0.781 95 S HN 1.180 nan 8.310 nan 0.000 0.518 96 S N 0.672 116.393 115.700 0.036 0.000 2.646 96 S HA 0.672 5.142 4.470 -0.000 0.000 0.276 96 S C -0.555 174.066 174.600 0.034 0.000 1.222 96 S CA -0.703 57.510 58.200 0.022 0.000 1.014 96 S CB 1.544 64.746 63.200 0.004 0.000 0.991 96 S HN 0.213 nan 8.310 nan 0.000 0.533 97 V N 3.361 123.290 119.914 0.025 0.000 2.516 97 V HA 0.350 4.470 4.120 -0.000 0.000 0.271 97 V C -2.241 173.866 176.094 0.022 0.000 0.992 97 V CA -1.279 61.039 62.300 0.029 0.000 0.857 97 V CB 0.899 32.739 31.823 0.029 0.000 1.047 97 V HN 0.985 nan 8.190 nan 0.000 0.455 98 P HA 0.102 nan 4.420 nan 0.000 0.262 98 P C 0.188 177.501 177.300 0.022 0.000 1.182 98 P CA 0.402 63.514 63.100 0.020 0.000 0.761 98 P CB 0.823 32.535 31.700 0.021 0.000 0.795 99 S N 1.833 117.546 115.700 0.022 0.000 2.601 99 S HA 0.157 4.627 4.470 -0.000 0.000 0.271 99 S C 0.801 175.427 174.600 0.043 0.000 1.305 99 S CA -0.563 57.653 58.200 0.027 0.000 1.022 99 S CB 1.126 64.337 63.200 0.018 0.000 0.940 99 S HN 0.620 nan 8.310 nan 0.000 0.525 100 Q N -0.122 119.707 119.800 0.048 0.000 2.194 100 Q HA 0.257 4.597 4.340 -0.000 0.000 0.214 100 Q C -0.554 175.496 176.000 0.084 0.000 0.838 100 Q CA -0.787 55.055 55.803 0.064 0.000 0.972 100 Q CB 0.052 28.819 28.738 0.049 0.000 1.131 100 Q HN 0.377 nan 8.270 nan 0.000 0.498 101 K N 2.467 122.913 120.400 0.076 0.000 2.511 101 K HA 0.048 4.368 4.320 -0.000 0.000 0.280 101 K C -0.188 176.494 176.600 0.136 0.000 1.008 101 K CA 0.458 56.797 56.287 0.088 0.000 1.050 101 K CB 0.188 32.727 32.500 0.064 0.000 0.889 101 K HN 0.078 nan 8.250 nan 0.000 0.484 102 T N 3.686 118.323 114.554 0.138 0.000 2.799 102 T HA 0.025 4.375 4.350 -0.000 0.000 0.296 102 T C -0.299 174.542 174.700 0.234 0.000 0.947 102 T CA 0.071 62.269 62.100 0.164 0.000 1.141 102 T CB -0.208 68.731 68.868 0.118 0.000 0.891 102 T HN 0.358 nan 8.240 nan 0.000 0.533 103 Y N 3.105 123.470 120.300 0.108 0.000 2.488 103 Y HA 0.277 4.827 4.550 -0.000 0.000 0.330 103 Y C 1.027 177.018 175.900 0.152 0.000 1.013 103 Y CA -1.156 57.008 58.100 0.106 0.000 1.304 103 Y CB 0.647 39.166 38.460 0.098 0.000 1.098 103 Y HN 0.645 nan 8.280 nan 0.000 0.498 104 Q N 3.948 123.654 119.800 -0.157 0.000 2.124 104 Q HA 0.148 4.488 4.340 -0.000 0.000 0.202 104 Q C 1.104 176.889 176.000 -0.359 0.000 0.977 104 Q CA 1.240 56.956 55.803 -0.145 0.000 0.850 104 Q CB 0.027 28.720 28.738 -0.076 0.000 0.901 104 Q HN 1.038 nan 8.270 nan 0.000 0.429 105 G N -0.257 108.017 108.800 -0.876 0.000 2.660 105 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.215 105 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.215 105 G C 0.176 174.862 174.900 -0.357 0.000 1.345 105 G CA -0.156 44.425 45.100 -0.865 0.000 0.877 105 G HN 0.180 nan 8.290 nan 0.000 0.549 106 S N -0.479 115.017 115.700 -0.339 0.000 2.558 106 S HA 0.169 4.639 4.470 -0.000 0.000 0.217 106 S C 1.357 175.672 174.600 -0.474 0.000 0.975 106 S CA 1.467 59.432 58.200 -0.392 0.000 0.912 106 S CB -0.113 62.800 63.200 -0.479 0.000 0.776 106 S HN 0.475 nan 8.310 nan 0.000 0.526 107 Y N 0.650 120.903 120.300 -0.078 0.000 2.449 107 Y HA 0.358 4.908 4.550 -0.000 0.000 0.254 107 Y C 1.619 177.514 175.900 -0.008 0.000 1.140 107 Y CA -0.342 57.728 58.100 -0.050 0.000 1.272 107 Y CB -0.080 38.327 38.460 -0.089 0.000 1.114 107 Y HN 0.229 nan 8.280 nan 0.000 0.525 108 G N 0.976 109.825 108.800 0.082 0.000 2.256 108 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.272 108 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.272 108 G C -0.189 174.807 174.900 0.160 0.000 1.076 108 G CA -0.302 44.846 45.100 0.080 0.000 0.882 108 G HN 0.229 nan 8.290 nan 0.000 0.497 109 F N 1.464 121.409 119.950 -0.008 0.000 2.543 109 F HA 0.644 5.171 4.527 -0.000 0.000 0.375 109 F C 0.879 176.690 175.800 0.019 0.000 1.075 109 F CA -0.364 57.642 58.000 0.009 0.000 1.225 109 F CB 0.425 39.414 39.000 -0.018 0.000 1.099 109 F HN 0.372 nan 8.300 nan 0.000 0.561 110 R N 4.788 125.012 120.500 -0.460 0.000 2.831 110 R HA 0.685 5.025 4.340 -0.000 0.000 0.266 110 R C -1.670 174.252 176.300 -0.631 0.000 1.051 110 R CA -1.220 54.586 56.100 -0.489 0.000 0.943 110 R CB 1.952 32.112 30.300 -0.233 0.000 1.228 110 R HN 0.589 nan 8.270 nan 0.000 0.467 111 L N 0.038 120.937 121.223 -0.541 0.000 2.381 111 L HA 0.702 5.042 4.340 -0.000 0.000 0.268 111 L C -0.162 176.189 176.870 -0.865 0.000 0.997 111 L CA -0.811 53.656 54.840 -0.623 0.000 0.818 111 L CB 2.412 44.114 42.059 -0.595 0.000 1.310 111 L HN 0.787 nan 8.230 nan 0.000 0.416 112 G N 1.453 109.687 108.800 -0.943 0.000 2.524 112 G HA2 0.766 4.726 3.960 -0.000 0.000 0.310 112 G HA3 0.766 4.726 3.960 -0.000 0.000 0.310 112 G C -1.669 172.546 174.900 -1.142 0.000 1.279 112 G CA -0.271 44.254 45.100 -0.958 0.000 0.974 112 G HN 0.238 nan 8.290 nan 0.000 0.484 113 F N 0.417 120.083 119.950 -0.474 0.000 2.547 113 F HA 0.439 4.966 4.527 -0.000 0.000 0.316 113 F C -0.185 175.405 175.800 -0.350 0.000 1.121 113 F CA -0.989 56.758 58.000 -0.421 0.000 0.911 113 F CB 2.137 40.716 39.000 -0.702 0.000 1.179 113 F HN 0.141 nan 8.300 nan 0.000 0.443 114 L N 4.377 125.592 121.223 -0.013 0.000 2.513 114 L HA 0.073 4.413 4.340 -0.000 0.000 0.272 114 L C 0.461 177.325 176.870 -0.010 0.000 1.187 114 L CA 0.172 54.984 54.840 -0.047 0.000 0.895 114 L CB -0.383 41.703 42.059 0.044 0.000 1.147 114 L HN 0.416 nan 8.230 nan 0.000 0.483 115 H N 3.097 122.246 119.070 0.132 0.000 3.224 115 H HA 0.095 4.651 4.556 -0.000 0.000 0.265 115 H C 0.694 176.076 175.328 0.090 0.000 1.461 115 H CA -0.027 56.094 56.048 0.123 0.000 1.509 115 H CB 0.160 29.979 29.762 0.095 0.000 1.686 115 H HN 0.555 nan 8.280 nan 0.000 0.514 116 S N 1.970 117.779 115.700 0.182 0.000 2.671 116 S HA 0.177 4.647 4.470 -0.000 0.000 0.220 116 S C 1.324 175.979 174.600 0.090 0.000 0.951 116 S CA 0.217 58.488 58.200 0.118 0.000 0.932 116 S CB 0.080 63.340 63.200 0.099 0.000 0.777 116 S HN 1.037 nan 8.310 nan 0.000 0.508 117 G N 1.950 110.809 108.800 0.099 0.000 2.894 117 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.247 117 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.247 117 G C 0.114 175.022 174.900 0.012 0.000 1.442 117 G CA -0.131 44.997 45.100 0.046 0.000 0.897 117 G HN 0.688 nan 8.290 nan 0.000 0.550 118 T N -1.833 112.709 114.554 -0.020 0.000 3.213 118 T HA 0.774 5.124 4.350 -0.000 0.000 0.240 118 T C 0.902 175.576 174.700 -0.043 0.000 1.033 118 T CA 0.964 63.030 62.100 -0.056 0.000 1.087 118 T CB 0.398 69.213 68.868 -0.089 0.000 1.119 118 T HN 2.021 nan 8.240 nan 0.000 0.571 119 A N 2.041 124.849 122.820 -0.020 0.000 2.445 119 A HA 0.708 5.028 4.320 -0.000 0.000 0.270 119 A C 1.322 178.896 177.584 -0.016 0.000 1.495 119 A CA -0.428 51.601 52.037 -0.013 0.000 0.840 119 A CB 0.451 19.452 19.000 0.002 0.000 1.472 119 A HN 0.417 nan 8.150 nan 0.000 0.541 120 K N -0.573 119.823 120.400 -0.007 0.000 2.262 120 K HA 0.071 4.391 4.320 -0.000 0.000 0.200 120 K C 1.761 178.364 176.600 0.006 0.000 1.058 120 K CA 1.293 57.577 56.287 -0.004 0.000 0.974 120 K CB -0.072 32.426 32.500 -0.003 0.000 0.910 120 K HN 0.607 nan 8.250 nan 0.000 0.484 121 S N 0.530 116.236 115.700 0.010 0.000 2.720 121 S HA 0.095 4.565 4.470 -0.000 0.000 0.222 121 S C 0.581 175.195 174.600 0.023 0.000 0.958 121 S CA -0.571 57.640 58.200 0.017 0.000 0.943 121 S CB -0.839 62.371 63.200 0.016 0.000 0.779 121 S HN -0.116 nan 8.310 nan 0.000 0.526 122 V N 2.091 122.018 119.914 0.023 0.000 3.032 122 V HA 0.026 4.146 4.120 -0.000 0.000 0.307 122 V C 1.436 177.557 176.094 0.045 0.000 1.097 122 V CA 0.723 63.043 62.300 0.033 0.000 1.191 122 V CB 0.579 32.419 31.823 0.028 0.000 0.964 122 V HN 0.544 nan 8.190 nan 0.000 0.494 123 T N 0.612 115.198 114.554 0.054 0.000 3.056 123 T HA 0.127 4.477 4.350 -0.000 0.000 0.243 123 T C 0.159 174.909 174.700 0.084 0.000 0.995 123 T CA 0.498 62.635 62.100 0.061 0.000 1.091 123 T CB 0.443 69.341 68.868 0.050 0.000 0.990 123 T HN 0.712 nan 8.240 nan 0.000 0.464 124 C N 2.410 121.767 119.300 0.094 0.000 2.887 124 C HA 0.688 5.148 4.460 -0.000 0.000 0.379 124 C C -0.381 174.691 174.990 0.138 0.000 1.064 124 C CA -0.496 58.596 59.018 0.124 0.000 1.282 124 C CB 0.068 27.886 27.740 0.130 0.000 1.749 124 C HN 0.386 nan 8.230 nan 0.000 0.489 125 T N 3.532 118.185 114.554 0.164 0.000 2.942 125 T HA 0.727 5.077 4.350 -0.000 0.000 0.289 125 T C -1.627 173.222 174.700 0.249 0.000 1.044 125 T CA -0.213 61.993 62.100 0.176 0.000 1.023 125 T CB 1.580 70.511 68.868 0.104 0.000 1.123 125 T HN 0.754 nan 8.240 nan 0.000 0.512 126 Y N 1.382 121.743 120.300 0.103 0.000 2.425 126 Y HA 0.614 5.164 4.550 -0.000 0.000 0.344 126 Y C -0.526 175.448 175.900 0.122 0.000 0.969 126 Y CA -0.833 57.294 58.100 0.046 0.000 1.052 126 Y CB 2.029 40.456 38.460 -0.054 0.000 1.215 126 Y HN 0.555 nan 8.280 nan 0.000 0.451 127 S N 7.841 123.156 115.700 -0.641 0.000 2.667 127 S HA 0.421 4.891 4.470 -0.000 0.000 0.304 127 S C -2.398 171.807 174.600 -0.658 0.000 1.135 127 S CA -1.657 56.300 58.200 -0.405 0.000 1.125 127 S CB 1.234 64.374 63.200 -0.098 0.000 0.996 127 S HN 0.597 nan 8.310 nan 0.000 0.474 128 P HA -0.082 nan 4.420 nan 0.000 0.216 128 P C 1.483 178.742 177.300 -0.069 0.000 1.153 128 P CA 1.593 64.628 63.100 -0.109 0.000 0.858 128 P CB 0.080 31.852 31.700 0.121 0.000 0.789 129 A N -1.833 120.949 122.820 -0.063 0.000 2.131 129 A HA -0.141 4.179 4.320 -0.000 0.000 0.220 129 A C 1.716 179.284 177.584 -0.028 0.000 1.158 129 A CA 1.625 53.644 52.037 -0.030 0.000 0.665 129 A CB -1.131 17.852 19.000 -0.029 0.000 0.795 129 A HN 0.148 nan 8.150 nan 0.000 0.460 130 L N -1.873 119.312 121.223 -0.064 0.000 2.878 130 L HA 0.266 4.606 4.340 -0.000 0.000 0.253 130 L C 0.864 177.698 176.870 -0.060 0.000 1.135 130 L CA 0.634 55.451 54.840 -0.039 0.000 0.943 130 L CB -0.517 41.547 42.059 0.009 0.000 1.307 130 L HN 0.611 nan 8.230 nan 0.000 0.545 131 N N 0.762 119.385 118.700 -0.129 0.000 2.708 131 N HA -0.265 4.475 4.740 -0.000 0.000 0.249 131 N C 0.170 175.676 175.510 -0.006 0.000 1.097 131 N CA 0.449 53.502 53.050 0.005 0.000 0.710 131 N CB -0.312 38.270 38.487 0.158 0.000 1.032 131 N HN 0.298 nan 8.380 nan 0.000 0.551 132 K N 1.017 121.292 120.400 -0.209 0.000 2.270 132 K HA 0.414 4.734 4.320 -0.000 0.000 0.255 132 K C -0.607 175.858 176.600 -0.225 0.000 0.936 132 K CA -0.664 55.491 56.287 -0.220 0.000 0.809 132 K CB 1.206 33.511 32.500 -0.325 0.000 1.131 132 K HN 0.213 nan 8.250 nan 0.000 0.427 133 M N 5.405 124.911 119.600 -0.156 0.000 2.101 133 M HA 0.359 4.839 4.480 -0.000 0.000 0.340 133 M C -1.652 174.554 176.300 -0.157 0.000 1.057 133 M CA -0.665 54.629 55.300 -0.011 0.000 0.984 133 M CB 0.437 33.096 32.600 0.099 0.000 1.560 133 M HN 0.467 nan 8.290 nan 0.000 0.435 134 F N 5.313 125.242 119.950 -0.036 0.000 2.405 134 F HA 0.504 5.031 4.527 -0.000 0.000 0.355 134 F C 0.487 176.279 175.800 -0.014 0.000 1.121 134 F CA -0.533 57.444 58.000 -0.039 0.000 1.112 134 F CB 0.638 39.617 39.000 -0.034 0.000 1.126 134 F HN 0.715 nan 8.300 nan 0.000 0.481 135 C N 1.216 120.580 119.300 0.106 0.000 3.336 135 C HA 0.746 5.206 4.460 -0.000 0.000 0.352 135 C C -0.661 174.374 174.990 0.076 0.000 1.567 135 C CA -0.976 58.099 59.018 0.094 0.000 1.328 135 C CB 1.507 29.299 27.740 0.087 0.000 1.922 135 C HN 0.787 nan 8.230 nan 0.000 0.439 136 Q N 0.106 119.957 119.800 0.085 0.000 2.194 136 Q HA 0.590 4.930 4.340 -0.000 0.000 0.245 136 Q C -0.818 175.232 176.000 0.084 0.000 0.993 136 Q CA -0.803 55.045 55.803 0.075 0.000 0.930 136 Q CB 1.408 30.188 28.738 0.069 0.000 1.238 136 Q HN 0.662 nan 8.270 nan 0.000 0.486 137 L N 1.176 122.441 121.223 0.070 0.000 2.456 137 L HA 0.157 4.497 4.340 -0.000 0.000 0.272 137 L C 0.147 177.057 176.870 0.067 0.000 1.189 137 L CA 1.255 56.132 54.840 0.061 0.000 0.846 137 L CB 0.144 42.224 42.059 0.034 0.000 1.111 137 L HN 0.847 nan 8.230 nan 0.000 0.475 138 A N 2.765 125.629 122.820 0.074 0.000 2.681 138 A HA -0.224 4.096 4.320 -0.000 0.000 0.304 138 A C 0.506 178.139 177.584 0.081 0.000 1.516 138 A CA 1.233 53.313 52.037 0.071 0.000 0.837 138 A CB -1.901 17.116 19.000 0.028 0.000 0.998 138 A HN 0.591 nan 8.150 nan 0.000 0.466 139 K N 0.038 120.504 120.400 0.110 0.000 2.156 139 K HA 0.458 4.778 4.320 -0.000 0.000 0.250 139 K C 0.256 176.918 176.600 0.104 0.000 0.955 139 K CA -0.414 55.926 56.287 0.089 0.000 0.855 139 K CB 1.036 33.586 32.500 0.084 0.000 1.101 139 K HN 0.282 nan 8.250 nan 0.000 0.434 140 T N 1.430 116.009 114.554 0.040 0.000 2.871 140 T HA 0.012 4.362 4.350 -0.000 0.000 0.296 140 T C -0.058 174.668 174.700 0.044 0.000 0.998 140 T CA 0.261 62.352 62.100 -0.015 0.000 1.162 140 T CB -0.302 68.457 68.868 -0.182 0.000 0.947 140 T HN 0.418 nan 8.240 nan 0.000 0.536 141 C N 8.117 127.501 119.300 0.140 0.000 2.362 141 C HA 0.360 4.820 4.460 -0.000 0.000 0.309 141 C C -2.048 173.095 174.990 0.254 0.000 1.110 141 C CA -1.748 57.417 59.018 0.245 0.000 1.485 141 C CB 0.416 28.424 27.740 0.447 0.000 1.949 141 C HN 0.652 nan 8.230 nan 0.000 0.419 142 P HA 0.199 nan 4.420 nan 0.000 0.276 142 P C -0.724 176.704 177.300 0.213 0.000 1.253 142 P CA 0.429 63.661 63.100 0.220 0.000 0.766 142 P CB 1.160 32.957 31.700 0.162 0.000 0.845 143 V N 5.360 125.379 119.914 0.175 0.000 2.409 143 V HA 0.220 4.340 4.120 -0.000 0.000 0.291 143 V C 0.419 176.499 176.094 -0.024 0.000 1.020 143 V CA -0.523 61.829 62.300 0.086 0.000 0.848 143 V CB 1.555 33.559 31.823 0.302 0.000 0.990 143 V HN 0.471 nan 8.190 nan 0.000 0.430 144 Q N 4.125 123.835 119.800 -0.150 0.000 2.274 144 Q HA 0.497 4.837 4.340 -0.000 0.000 0.256 144 Q C -1.209 174.850 176.000 0.098 0.000 0.927 144 Q CA -0.725 55.081 55.803 0.005 0.000 0.939 144 Q CB 1.881 30.756 28.738 0.230 0.000 1.201 144 Q HN 0.466 nan 8.270 nan 0.000 0.426 145 L N 3.377 124.670 121.223 0.117 0.000 2.255 145 L HA 0.297 4.637 4.340 -0.000 0.000 0.289 145 L C -1.211 175.778 176.870 0.199 0.000 1.046 145 L CA 0.114 55.108 54.840 0.258 0.000 0.816 145 L CB 0.205 42.494 42.059 0.384 0.000 1.197 145 L HN 0.524 nan 8.230 nan 0.000 0.427 146 W N 4.379 125.662 121.300 -0.028 0.000 2.376 146 W HA 0.682 5.342 4.660 -0.000 0.000 0.312 146 W C -0.308 176.258 176.519 0.077 0.000 1.060 146 W CA -0.694 56.644 57.345 -0.011 0.000 1.221 146 W CB 1.587 30.985 29.460 -0.104 0.000 1.281 146 W HN 0.175 nan 8.180 nan 0.000 0.456 147 V N 4.447 124.510 119.914 0.248 0.000 2.876 147 V HA 0.355 4.475 4.120 -0.000 0.000 0.312 147 V C 0.185 176.372 176.094 0.155 0.000 1.085 147 V CA -0.483 61.946 62.300 0.214 0.000 0.945 147 V CB 2.297 34.202 31.823 0.136 0.000 1.017 147 V HN 0.576 nan 8.190 nan 0.000 0.428 148 D N 2.298 122.788 120.400 0.150 0.000 2.162 148 D HA 0.058 4.698 4.640 -0.000 0.000 0.205 148 D C 0.495 176.856 176.300 0.102 0.000 0.964 148 D CA 1.430 55.499 54.000 0.115 0.000 0.847 148 D CB 0.282 41.139 40.800 0.095 0.000 0.988 148 D HN 0.674 nan 8.370 nan 0.000 0.480 149 S N 0.409 116.192 115.700 0.139 0.000 2.707 149 S HA 0.286 4.756 4.470 -0.000 0.000 0.312 149 S C -0.024 174.647 174.600 0.117 0.000 1.116 149 S CA -0.964 57.319 58.200 0.138 0.000 1.078 149 S CB 1.354 64.653 63.200 0.166 0.000 0.997 149 S HN 0.123 nan 8.310 nan 0.000 0.477 150 T N 1.948 116.533 114.554 0.051 0.000 2.765 150 T HA 0.128 4.478 4.350 -0.000 0.000 0.275 150 T C -2.225 172.379 174.700 -0.160 0.000 1.007 150 T CA -0.387 61.710 62.100 -0.004 0.000 1.175 150 T CB -0.857 68.041 68.868 0.051 0.000 0.993 150 T HN 0.350 nan 8.240 nan 0.000 0.510 151 P HA 0.215 nan 4.420 nan 0.000 0.271 151 P C -1.946 175.138 177.300 -0.361 0.000 1.238 151 P CA -1.235 61.335 63.100 -0.884 0.000 0.794 151 P CB -0.267 30.764 31.700 -1.115 0.000 0.959 152 P HA 0.158 nan 4.420 nan 0.000 0.273 152 P C -2.457 174.803 177.300 -0.067 0.000 1.250 152 P CA -1.325 61.718 63.100 -0.094 0.000 0.793 152 P CB -0.861 30.817 31.700 -0.037 0.000 1.011 153 P HA 0.140 nan 4.420 nan 0.000 0.276 153 P C 0.618 177.907 177.300 -0.018 0.000 1.243 153 P CA 0.460 63.551 63.100 -0.014 0.000 0.768 153 P CB 0.373 32.066 31.700 -0.012 0.000 0.856 154 G N 1.861 110.653 108.800 -0.013 0.000 2.192 154 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.193 154 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.193 154 G C 0.188 175.074 174.900 -0.024 0.000 0.999 154 G CA -0.314 44.775 45.100 -0.018 0.000 0.659 154 G HN 0.603 nan 8.290 nan 0.000 0.503 155 T N 1.416 115.950 114.554 -0.034 0.000 2.884 155 T HA 0.600 4.950 4.350 -0.000 0.000 0.298 155 T C 0.607 175.297 174.700 -0.016 0.000 0.998 155 T CA 0.238 62.294 62.100 -0.072 0.000 1.124 155 T CB 1.112 69.861 68.868 -0.199 0.000 0.931 155 T HN 0.432 nan 8.240 nan 0.000 0.531 156 R N 1.210 121.686 120.500 -0.039 0.000 2.787 156 R HA 0.685 5.025 4.340 -0.000 0.000 0.271 156 R C -1.072 175.217 176.300 -0.019 0.000 0.993 156 R CA -0.773 55.321 56.100 -0.010 0.000 0.993 156 R CB 1.497 31.786 30.300 -0.018 0.000 1.155 156 R HN 0.369 nan 8.270 nan 0.000 0.486 157 V N 2.129 122.060 119.914 0.028 0.000 2.304 157 V HA 0.394 4.514 4.120 -0.000 0.000 0.278 157 V C -0.165 175.982 176.094 0.088 0.000 1.018 157 V CA -0.672 61.665 62.300 0.062 0.000 0.814 157 V CB 0.859 32.765 31.823 0.139 0.000 1.021 157 V HN 0.555 nan 8.190 nan 0.000 0.440 158 R N 3.561 124.101 120.500 0.068 0.000 2.368 158 R HA 0.772 5.112 4.340 -0.000 0.000 0.302 158 R C -0.331 176.025 176.300 0.092 0.000 1.002 158 R CA -0.218 55.920 56.100 0.063 0.000 0.929 158 R CB 1.384 31.705 30.300 0.035 0.000 1.073 158 R HN 0.740 nan 8.270 nan 0.000 0.464 159 A N 5.508 128.361 122.820 0.056 0.000 2.343 159 A HA 0.578 4.898 4.320 -0.000 0.000 0.316 159 A C -0.987 176.582 177.584 -0.026 0.000 1.104 159 A CA -0.771 51.256 52.037 -0.015 0.000 0.768 159 A CB 1.425 20.291 19.000 -0.223 0.000 1.213 159 A HN 0.818 nan 8.150 nan 0.000 0.456 160 M N 1.987 121.572 119.600 -0.024 0.000 2.593 160 M HA 0.727 5.207 4.480 -0.000 0.000 0.290 160 M C -1.169 175.097 176.300 -0.056 0.000 1.244 160 M CA -0.581 54.713 55.300 -0.010 0.000 0.857 160 M CB 2.278 34.888 32.600 0.017 0.000 1.738 160 M HN 0.924 nan 8.290 nan 0.000 0.461 161 A N 3.889 126.670 122.820 -0.066 0.000 2.355 161 A HA 0.884 5.204 4.320 -0.000 0.000 0.317 161 A C -1.182 176.292 177.584 -0.183 0.000 1.094 161 A CA -0.704 51.257 52.037 -0.127 0.000 0.764 161 A CB 0.896 19.829 19.000 -0.112 0.000 1.230 161 A HN 0.911 nan 8.150 nan 0.000 0.448 162 I N -2.138 118.303 120.570 -0.215 0.000 3.095 162 I HA 0.664 4.834 4.170 -0.000 0.000 0.310 162 I C -1.601 174.360 176.117 -0.260 0.000 1.196 162 I CA -1.194 59.965 61.300 -0.235 0.000 0.985 162 I CB 1.711 39.661 38.000 -0.083 0.000 1.250 162 I HN 0.502 nan 8.210 nan 0.000 0.446 163 Y N 2.274 122.579 120.300 0.008 0.000 2.336 163 Y HA 0.296 4.846 4.550 -0.000 0.000 0.335 163 Y C 1.472 177.389 175.900 0.028 0.000 1.046 163 Y CA -0.233 57.880 58.100 0.021 0.000 1.198 163 Y CB 1.238 39.736 38.460 0.064 0.000 1.182 163 Y HN 0.648 nan 8.280 nan 0.000 0.502 164 K N 2.026 122.518 120.400 0.154 0.000 2.044 164 K HA -0.203 4.117 4.320 -0.000 0.000 0.210 164 K C -0.039 176.622 176.600 0.101 0.000 1.049 164 K CA 1.336 57.677 56.287 0.089 0.000 0.927 164 K CB 0.068 32.600 32.500 0.054 0.000 0.713 164 K HN 0.732 nan 8.250 nan 0.000 0.443 165 Q N 0.803 120.691 119.800 0.146 0.000 2.289 165 Q HA -0.015 4.325 4.340 -0.000 0.000 0.273 165 Q C 1.101 177.123 176.000 0.036 0.000 1.029 165 Q CA 0.077 55.937 55.803 0.094 0.000 0.896 165 Q CB 1.359 30.186 28.738 0.147 0.000 1.182 165 Q HN 0.368 nan 8.270 nan 0.000 0.385 166 S N 2.204 117.893 115.700 -0.018 0.000 2.419 166 S HA -0.266 4.204 4.470 -0.000 0.000 0.235 166 S C 1.365 175.898 174.600 -0.112 0.000 1.019 166 S CA 1.076 59.254 58.200 -0.037 0.000 0.982 166 S CB 0.004 63.184 63.200 -0.033 0.000 0.789 166 S HN 0.560 nan 8.310 nan 0.000 0.490 167 Q N 1.446 121.091 119.800 -0.258 0.000 2.061 167 Q HA -0.098 4.242 4.340 -0.000 0.000 0.204 167 Q C 1.196 176.911 176.000 -0.476 0.000 0.984 167 Q CA 1.996 57.529 55.803 -0.450 0.000 0.846 167 Q CB -0.512 27.774 28.738 -0.753 0.000 0.902 167 Q HN 0.948 nan 8.270 nan 0.000 0.421 168 H N -1.853 117.205 119.070 -0.020 0.000 2.505 168 H HA 0.320 4.876 4.556 -0.000 0.000 0.286 168 H C 0.949 176.331 175.328 0.090 0.000 1.072 168 H CA -0.200 55.828 56.048 -0.033 0.000 1.141 168 H CB 0.057 29.694 29.762 -0.208 0.000 1.550 168 H HN 0.091 nan 8.280 nan 0.000 0.547 169 M N 0.886 120.563 119.600 0.128 0.000 2.213 169 M HA -0.132 4.348 4.480 -0.000 0.000 0.263 169 M C 1.757 178.137 176.300 0.135 0.000 1.062 169 M CA 1.623 57.011 55.300 0.146 0.000 1.105 169 M CB 0.139 32.783 32.600 0.073 0.000 1.385 169 M HN 0.463 nan 8.290 nan 0.000 0.417 170 T N -2.682 111.934 114.554 0.103 0.000 3.118 170 T HA 0.017 4.367 4.350 -0.000 0.000 0.260 170 T C 0.564 175.337 174.700 0.121 0.000 1.139 170 T CA 0.082 62.238 62.100 0.094 0.000 1.085 170 T CB -0.298 68.608 68.868 0.064 0.000 0.934 170 T HN 0.394 nan 8.240 nan 0.000 0.518 171 E N 1.317 121.622 120.200 0.174 0.000 2.229 171 E HA 0.363 4.713 4.350 -0.000 0.000 0.283 171 E C -0.857 175.894 176.600 0.252 0.000 1.030 171 E CA -0.548 55.968 56.400 0.195 0.000 0.836 171 E CB 1.114 30.923 29.700 0.181 0.000 1.068 171 E HN 0.092 nan 8.360 nan 0.000 0.401 172 V N 5.170 125.165 119.914 0.136 0.000 2.508 172 V HA 0.004 4.124 4.120 -0.000 0.000 0.281 172 V C 0.228 176.312 176.094 -0.016 0.000 1.041 172 V CA -0.324 61.996 62.300 0.033 0.000 1.016 172 V CB 1.178 32.986 31.823 -0.025 0.000 0.984 172 V HN 0.475 nan 8.190 nan 0.000 0.478 173 V N 8.212 128.010 119.914 -0.193 0.000 2.521 173 V HA 0.361 4.481 4.120 -0.000 0.000 0.286 173 V C 0.612 176.563 176.094 -0.239 0.000 1.034 173 V CA 0.133 62.246 62.300 -0.312 0.000 1.045 173 V CB 0.284 31.795 31.823 -0.520 0.000 0.974 173 V HN 1.064 nan 8.190 nan 0.000 0.480 174 R N 4.359 124.780 120.500 -0.131 0.000 2.929 174 R HA 0.672 5.012 4.340 -0.000 0.000 0.259 174 R C -0.819 175.481 176.300 0.000 0.000 1.141 174 R CA -1.241 54.781 56.100 -0.131 0.000 0.991 174 R CB 1.686 31.862 30.300 -0.206 0.000 1.287 174 R HN 0.364 nan 8.270 nan 0.000 0.450 175 R N 0.269 120.790 120.500 0.035 0.000 2.500 175 R HA 0.311 4.651 4.340 -0.000 0.000 0.275 175 R C 0.181 176.535 176.300 0.090 0.000 1.051 175 R CA -0.430 55.720 56.100 0.083 0.000 1.088 175 R CB 0.896 31.252 30.300 0.094 0.000 1.063 175 R HN 0.748 nan 8.270 nan 0.000 0.511 176 C N 1.159 120.538 119.300 0.131 0.000 2.656 176 C HA 0.229 4.689 4.460 -0.000 0.000 0.391 176 C C -1.164 173.885 174.990 0.099 0.000 1.300 176 C CA -1.588 57.497 59.018 0.112 0.000 2.302 176 C CB 0.414 28.237 27.740 0.137 0.000 2.655 176 C HN 0.628 nan 8.230 nan 0.000 0.656 177 P HA -0.224 nan 4.420 nan 0.000 0.216 177 P C 1.643 178.986 177.300 0.072 0.000 1.154 177 P CA 2.053 65.188 63.100 0.058 0.000 0.865 177 P CB -0.385 31.341 31.700 0.044 0.000 0.789 178 H N -0.849 118.208 119.070 -0.023 0.000 2.256 178 H HA -0.146 4.410 4.556 -0.000 0.000 0.301 178 H C 1.907 177.220 175.328 -0.024 0.000 1.062 178 H CA 1.881 57.889 56.048 -0.067 0.000 1.283 178 H CB -0.832 28.826 29.762 -0.174 0.000 1.379 178 H HN 0.195 nan 8.280 nan 0.000 0.493 179 H N 0.164 119.141 119.070 -0.155 0.000 2.390 179 H HA -0.161 4.395 4.556 -0.000 0.000 0.298 179 H C 2.405 177.654 175.328 -0.133 0.000 1.106 179 H CA 1.535 57.457 56.048 -0.211 0.000 1.297 179 H CB 0.004 29.774 29.762 0.013 0.000 1.375 179 H HN 0.653 nan 8.280 nan 0.000 0.509 180 E N 1.458 121.697 120.200 0.066 0.000 2.331 180 E HA -0.182 4.168 4.350 -0.000 0.000 0.199 180 E C 1.291 177.889 176.600 -0.005 0.000 1.008 180 E CA 0.952 57.375 56.400 0.037 0.000 0.843 180 E CB 0.070 29.798 29.700 0.047 0.000 0.761 180 E HN 0.442 nan 8.360 nan 0.000 0.507 181 R N -0.140 120.331 120.500 -0.049 0.000 2.466 181 R HA 0.251 4.591 4.340 -0.000 0.000 0.279 181 R C -0.193 176.056 176.300 -0.085 0.000 0.976 181 R CA -0.508 55.558 56.100 -0.056 0.000 1.081 181 R CB 0.188 30.459 30.300 -0.047 0.000 1.215 181 R HN 0.136 nan 8.270 nan 0.000 0.546 182 C N 0.045 119.290 119.300 -0.091 0.000 2.480 182 C HA 0.201 4.661 4.460 -0.000 0.000 0.358 182 C C 1.351 176.324 174.990 -0.028 0.000 1.309 182 C CA -0.178 58.796 59.018 -0.072 0.000 2.465 182 C CB 1.400 29.121 27.740 -0.031 0.000 2.379 182 C HN 0.334 nan 8.230 nan 0.000 0.642 183 S N 0.941 116.634 115.700 -0.012 0.000 2.738 183 S HA 0.108 4.578 4.470 -0.000 0.000 0.227 183 S C 0.229 174.830 174.600 0.002 0.000 1.311 183 S CA -0.198 57.999 58.200 -0.004 0.000 1.249 183 S CB -0.521 62.680 63.200 0.002 0.000 1.030 183 S HN 0.862 nan 8.310 nan 0.000 0.512 184 D N -0.659 119.740 120.400 -0.002 0.000 2.433 184 D HA 0.095 4.735 4.640 -0.000 0.000 0.211 184 D C 0.508 176.802 176.300 -0.010 0.000 1.114 184 D CA -0.213 53.787 54.000 0.000 0.000 0.837 184 D CB -0.081 40.720 40.800 0.002 0.000 0.984 184 D HN 0.174 nan 8.370 nan 0.000 0.505 185 S N 1.467 117.156 115.700 -0.019 0.000 2.673 185 S HA -0.065 4.405 4.470 -0.000 0.000 0.308 185 S C 1.056 175.639 174.600 -0.028 0.000 1.246 185 S CA 0.117 58.296 58.200 -0.035 0.000 1.077 185 S CB 0.262 63.440 63.200 -0.037 0.000 0.814 185 S HN 0.370 nan 8.310 nan 0.000 0.503 186 D N 3.781 124.159 120.400 -0.036 0.000 2.349 186 D HA 0.110 4.750 4.640 -0.000 0.000 0.224 186 D C 1.367 177.655 176.300 -0.021 0.000 1.029 186 D CA 0.846 54.836 54.000 -0.017 0.000 0.879 186 D CB -0.392 40.408 40.800 -0.000 0.000 0.906 186 D HN 0.863 nan 8.370 nan 0.000 0.528 187 G N 0.655 109.430 108.800 -0.042 0.000 2.317 187 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.227 187 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.227 187 G C 1.040 175.909 174.900 -0.052 0.000 1.042 187 G CA 0.334 45.412 45.100 -0.037 0.000 0.623 187 G HN 0.392 nan 8.290 nan 0.000 0.509 188 L N 0.790 121.977 121.223 -0.059 0.000 2.269 188 L HA 0.618 4.958 4.340 -0.000 0.000 0.200 188 L C 1.931 178.615 176.870 -0.309 0.000 1.069 188 L CA 0.750 55.560 54.840 -0.050 0.000 0.804 188 L CB -0.292 41.831 42.059 0.106 0.000 0.987 188 L HN 0.429 nan 8.230 nan 0.000 0.468 189 A N 1.079 123.580 122.820 -0.531 0.000 2.409 189 A HA 0.430 4.750 4.320 -0.000 0.000 0.267 189 A C -2.296 174.952 177.584 -0.560 0.000 1.127 189 A CA -1.094 50.265 52.037 -1.130 0.000 0.795 189 A CB -0.454 18.064 19.000 -0.804 0.000 1.061 189 A HN -0.045 nan 8.150 nan 0.000 0.502 190 P HA 0.100 nan 4.420 nan 0.000 0.269 190 P C -1.736 175.533 177.300 -0.051 0.000 1.215 190 P CA -1.069 61.944 63.100 -0.144 0.000 0.780 190 P CB 0.338 32.050 31.700 0.020 0.000 0.898 191 P HA -0.141 nan 4.420 nan 0.000 0.225 191 P C 0.319 177.647 177.300 0.047 0.000 1.148 191 P CA 1.456 64.559 63.100 0.005 0.000 0.779 191 P CB 0.135 31.834 31.700 -0.001 0.000 0.780 192 Q N -1.746 118.097 119.800 0.072 0.000 2.280 192 Q HA 0.116 4.456 4.340 -0.000 0.000 0.201 192 Q C 0.515 176.595 176.000 0.133 0.000 0.890 192 Q CA 0.156 56.022 55.803 0.105 0.000 0.947 192 Q CB -0.513 28.320 28.738 0.158 0.000 1.081 192 Q HN 0.423 nan 8.270 nan 0.000 0.502 193 H N 1.002 120.137 119.070 0.107 0.000 2.604 193 H HA 0.121 4.677 4.556 -0.000 0.000 0.306 193 H C 0.639 176.025 175.328 0.097 0.000 1.075 193 H CA -0.178 55.962 56.048 0.153 0.000 1.357 193 H CB 1.493 31.287 29.762 0.054 0.000 1.426 193 H HN 0.205 nan 8.280 nan 0.000 0.470 194 L N 4.560 125.887 121.223 0.173 0.000 1.988 194 L HA 0.007 4.347 4.340 -0.000 0.000 0.207 194 L C 0.545 177.448 176.870 0.055 0.000 1.071 194 L CA 1.314 56.217 54.840 0.106 0.000 0.744 194 L CB 0.170 42.276 42.059 0.078 0.000 0.893 194 L HN 0.481 nan 8.230 nan 0.000 0.433 195 I N 0.685 121.267 120.570 0.019 0.000 2.395 195 I HA 0.149 4.319 4.170 -0.000 0.000 0.289 195 I C -0.011 176.131 176.117 0.040 0.000 1.023 195 I CA 0.022 61.217 61.300 -0.175 0.000 1.350 195 I CB 0.945 38.790 38.000 -0.258 0.000 1.409 195 I HN 0.179 nan 8.210 nan 0.000 0.507 196 R N 4.123 124.642 120.500 0.032 0.000 2.744 196 R HA 0.674 5.014 4.340 -0.000 0.000 0.279 196 R C -1.415 175.038 176.300 0.255 0.000 0.977 196 R CA -0.933 55.301 56.100 0.223 0.000 0.906 196 R CB 2.758 33.159 30.300 0.169 0.000 1.197 196 R HN 0.329 nan 8.270 nan 0.000 0.463 197 V N 2.019 122.072 119.914 0.232 0.000 2.370 197 V HA 0.202 4.322 4.120 -0.000 0.000 0.279 197 V C 0.005 176.150 176.094 0.086 0.000 1.029 197 V CA -0.427 61.947 62.300 0.123 0.000 0.870 197 V CB 1.305 33.125 31.823 -0.005 0.000 0.984 197 V HN 0.696 nan 8.190 nan 0.000 0.451 198 E N 3.775 124.015 120.200 0.066 0.000 2.156 198 E HA 0.526 4.876 4.350 -0.000 0.000 0.279 198 E C 0.753 177.385 176.600 0.053 0.000 0.965 198 E CA 0.294 56.743 56.400 0.082 0.000 0.789 198 E CB 1.258 31.027 29.700 0.115 0.000 1.098 198 E HN 0.978 nan 8.360 nan 0.000 0.397 199 G N 4.308 113.126 108.800 0.030 0.000 2.132 199 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.228 199 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.228 199 G C -0.301 174.563 174.900 -0.059 0.000 1.000 199 G CA 0.119 45.214 45.100 -0.008 0.000 0.693 199 G HN 0.561 nan 8.290 nan 0.000 0.515 200 N N 0.114 118.784 118.700 -0.051 0.000 2.609 200 N HA 0.342 5.082 4.740 -0.000 0.000 0.268 200 N C 1.417 176.899 175.510 -0.047 0.000 1.106 200 N CA -0.607 52.399 53.050 -0.073 0.000 0.823 200 N CB 0.952 39.376 38.487 -0.105 0.000 1.263 200 N HN 0.068 nan 8.380 nan 0.000 0.533 201 L N 1.839 123.038 121.223 -0.040 0.000 2.353 201 L HA -0.003 4.337 4.340 -0.000 0.000 0.220 201 L C 1.605 178.458 176.870 -0.028 0.000 1.133 201 L CA 0.933 55.759 54.840 -0.024 0.000 0.798 201 L CB 0.001 42.046 42.059 -0.024 0.000 0.922 201 L HN 0.277 nan 8.230 nan 0.000 0.445 202 R N -0.300 120.172 120.500 -0.047 0.000 2.568 202 R HA 0.158 4.498 4.340 -0.000 0.000 0.288 202 R C 0.014 176.273 176.300 -0.068 0.000 1.077 202 R CA -0.267 55.802 56.100 -0.050 0.000 1.102 202 R CB 0.409 30.675 30.300 -0.056 0.000 1.278 202 R HN 0.053 nan 8.270 nan 0.000 0.560 203 V N 0.939 120.806 119.914 -0.078 0.000 2.775 203 V HA 0.147 4.267 4.120 -0.000 0.000 0.299 203 V C -0.252 175.736 176.094 -0.178 0.000 1.062 203 V CA -0.067 62.140 62.300 -0.155 0.000 1.063 203 V CB 1.561 33.271 31.823 -0.187 0.000 0.994 203 V HN 0.294 nan 8.190 nan 0.000 0.483 204 E N 4.223 124.249 120.200 -0.289 0.000 2.275 204 E HA 0.395 4.745 4.350 -0.000 0.000 0.270 204 E C -2.008 174.370 176.600 -0.371 0.000 0.882 204 E CA -0.648 55.625 56.400 -0.210 0.000 0.758 204 E CB 1.637 31.278 29.700 -0.097 0.000 1.195 204 E HN 0.718 nan 8.360 nan 0.000 0.419 205 Y N 2.627 122.845 120.300 -0.137 0.000 2.361 205 Y HA 0.471 5.021 4.550 -0.000 0.000 0.332 205 Y C -0.096 175.727 175.900 -0.127 0.000 1.101 205 Y CA -0.778 57.172 58.100 -0.251 0.000 1.137 205 Y CB 1.429 39.581 38.460 -0.512 0.000 1.207 205 Y HN 0.442 nan 8.280 nan 0.000 0.463 206 L N 2.754 124.029 121.223 0.087 0.000 2.381 206 L HA 0.534 4.874 4.340 -0.000 0.000 0.268 206 L C -1.090 175.882 176.870 0.170 0.000 0.997 206 L CA -0.323 54.584 54.840 0.112 0.000 0.818 206 L CB 1.830 43.931 42.059 0.071 0.000 1.310 206 L HN 0.586 nan 8.230 nan 0.000 0.416 207 D N 3.109 123.572 120.400 0.105 0.000 2.517 207 D HA 0.087 4.727 4.640 -0.000 0.000 0.301 207 D C -0.858 175.495 176.300 0.088 0.000 1.202 207 D CA -0.156 53.895 54.000 0.084 0.000 0.910 207 D CB 0.519 41.344 40.800 0.042 0.000 1.021 207 D HN 0.595 nan 8.370 nan 0.000 0.499 208 D N 1.740 122.190 120.400 0.084 0.000 2.854 208 D HA -0.152 4.488 4.640 -0.000 0.000 0.243 208 D C 1.406 177.681 176.300 -0.042 0.000 1.243 208 D CA 0.375 54.386 54.000 0.018 0.000 0.883 208 D CB 0.554 41.360 40.800 0.010 0.000 1.145 208 D HN 0.433 nan 8.370 nan 0.000 0.555 209 R N 2.728 123.195 120.500 -0.055 0.000 2.346 209 R HA 0.011 4.351 4.340 -0.000 0.000 0.199 209 R C 0.650 176.797 176.300 -0.255 0.000 1.015 209 R CA 0.595 56.639 56.100 -0.094 0.000 1.058 209 R CB -0.093 30.188 30.300 -0.032 0.000 0.921 209 R HN 0.374 nan 8.270 nan 0.000 0.475 210 N N -0.225 118.287 118.700 -0.315 0.000 2.360 210 N HA -0.035 4.705 4.740 -0.000 0.000 0.211 210 N C 0.551 175.747 175.510 -0.524 0.000 1.147 210 N CA 0.722 53.543 53.050 -0.382 0.000 0.866 210 N CB 1.027 39.401 38.487 -0.188 0.000 1.206 210 N HN 0.307 nan 8.380 nan 0.000 0.478 211 T N -2.470 111.841 114.554 -0.406 0.000 3.044 211 T HA 0.189 4.539 4.350 -0.000 0.000 0.260 211 T C 0.183 174.818 174.700 -0.110 0.000 1.019 211 T CA -0.264 61.690 62.100 -0.242 0.000 0.921 211 T CB -0.219 68.609 68.868 -0.068 0.000 1.053 211 T HN 0.092 nan 8.240 nan 0.000 0.533 212 F N 0.193 120.174 119.950 0.052 0.000 3.069 212 F HA -0.141 4.386 4.527 -0.000 0.000 0.285 212 F C 0.547 176.391 175.800 0.072 0.000 0.827 212 F CA -0.206 57.832 58.000 0.063 0.000 1.108 212 F CB -2.335 36.685 39.000 0.034 0.000 1.252 212 F HN 0.223 nan 8.300 nan 0.000 0.483 213 R N -0.108 120.505 120.500 0.188 0.000 2.486 213 R HA 0.568 4.908 4.340 -0.000 0.000 0.286 213 R C -0.046 176.426 176.300 0.287 0.000 0.999 213 R CA -0.384 55.811 56.100 0.157 0.000 0.993 213 R CB 0.744 31.097 30.300 0.089 0.000 1.084 213 R HN 0.330 nan 8.270 nan 0.000 0.487 214 H N 0.104 119.182 119.070 0.014 0.000 2.472 214 H HA 0.554 5.110 4.556 -0.000 0.000 0.338 214 H C -0.549 174.868 175.328 0.148 0.000 1.133 214 H CA -0.730 55.338 56.048 0.033 0.000 1.216 214 H CB 1.789 31.385 29.762 -0.277 0.000 1.497 214 H HN 0.695 nan 8.280 nan 0.000 0.500 215 S N 1.505 117.446 115.700 0.402 0.000 2.552 215 S HA 0.331 4.801 4.470 -0.000 0.000 0.272 215 S C -1.430 173.243 174.600 0.121 0.000 1.150 215 S CA -0.919 57.411 58.200 0.215 0.000 0.849 215 S CB 1.744 65.015 63.200 0.117 0.000 1.113 215 S HN 0.379 nan 8.310 nan 0.000 0.458 216 V N 2.100 122.016 119.914 0.003 0.000 2.495 216 V HA 0.831 4.951 4.120 -0.000 0.000 0.298 216 V C -0.998 175.019 176.094 -0.128 0.000 1.031 216 V CA -0.430 61.744 62.300 -0.211 0.000 0.871 216 V CB 1.432 33.097 31.823 -0.264 0.000 0.988 216 V HN 0.998 nan 8.190 nan 0.000 0.432 217 V N 6.272 126.074 119.914 -0.186 0.000 2.864 217 V HA 0.846 4.966 4.120 -0.000 0.000 0.314 217 V C -0.460 175.570 176.094 -0.107 0.000 1.073 217 V CA -0.591 61.656 62.300 -0.088 0.000 0.956 217 V CB 1.831 33.616 31.823 -0.064 0.000 1.023 217 V HN 0.981 nan 8.190 nan 0.000 0.435 218 V N 0.523 120.407 119.914 -0.049 0.000 3.012 218 V HA 0.662 4.782 4.120 -0.000 0.000 0.307 218 V C -3.125 172.949 176.094 -0.033 0.000 1.166 218 V CA -2.655 59.609 62.300 -0.061 0.000 0.974 218 V CB 1.996 33.775 31.823 -0.074 0.000 1.040 218 V HN 0.673 nan 8.190 nan 0.000 0.428 219 P HA 0.179 nan 4.420 nan 0.000 0.267 219 P C -1.030 176.254 177.300 -0.027 0.000 1.205 219 P CA 0.260 63.343 63.100 -0.028 0.000 0.765 219 P CB 0.015 31.686 31.700 -0.048 0.000 0.828 220 Y N 3.530 123.771 120.300 -0.098 0.000 2.497 220 Y HA 0.109 4.659 4.550 -0.000 0.000 0.334 220 Y C 0.326 176.162 175.900 -0.107 0.000 1.199 220 Y CA 0.516 58.550 58.100 -0.110 0.000 1.425 220 Y CB 0.498 38.873 38.460 -0.142 0.000 1.291 220 Y HN 0.407 nan 8.280 nan 0.000 0.562 221 E N 7.620 127.226 120.200 -0.990 0.000 2.272 221 E HA 0.312 4.662 4.350 -0.000 0.000 0.269 221 E C -2.706 173.323 176.600 -0.953 0.000 0.877 221 E CA -2.461 53.507 56.400 -0.719 0.000 0.755 221 E CB 1.824 31.275 29.700 -0.414 0.000 1.192 221 E HN 0.437 nan 8.360 nan 0.000 0.422 222 P HA 0.144 nan 4.420 nan 0.000 0.271 222 P C -2.567 174.573 177.300 -0.266 0.000 1.218 222 P CA -1.474 61.438 63.100 -0.313 0.000 0.780 222 P CB -0.132 31.482 31.700 -0.144 0.000 0.901 223 P HA 0.028 nan 4.420 nan 0.000 0.261 223 P C -0.388 176.811 177.300 -0.169 0.000 1.173 223 P CA 0.674 63.651 63.100 -0.205 0.000 0.760 223 P CB 0.065 31.642 31.700 -0.204 0.000 0.783 224 E N 1.693 121.794 120.200 -0.165 0.000 2.366 224 E HA 0.118 4.468 4.350 -0.000 0.000 0.266 224 E C -0.031 176.503 176.600 -0.110 0.000 1.015 224 E CA -0.296 56.026 56.400 -0.130 0.000 0.906 224 E CB -0.109 29.517 29.700 -0.123 0.000 0.979 224 E HN 0.257 nan 8.360 nan 0.000 0.443 225 V N 1.964 121.824 119.914 -0.090 0.000 2.717 225 V HA 0.199 4.319 4.120 -0.000 0.000 0.302 225 V C 1.377 177.429 176.094 -0.070 0.000 1.097 225 V CA 0.963 63.219 62.300 -0.073 0.000 1.262 225 V CB -0.554 31.235 31.823 -0.058 0.000 0.846 225 V HN 0.910 nan 8.190 nan 0.000 0.485 226 G N 2.408 111.166 108.800 -0.070 0.000 2.391 226 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.204 226 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.204 226 G C 0.387 175.241 174.900 -0.077 0.000 1.012 226 G CA 0.195 45.259 45.100 -0.061 0.000 0.651 226 G HN 1.438 nan 8.290 nan 0.000 0.494 227 S N 0.534 116.168 115.700 -0.109 0.000 2.509 227 S HA 0.563 5.033 4.470 -0.000 0.000 0.297 227 S C 0.149 174.617 174.600 -0.221 0.000 1.118 227 S CA 0.155 58.262 58.200 -0.154 0.000 1.074 227 S CB 1.373 64.476 63.200 -0.162 0.000 1.038 227 S HN 0.205 nan 8.310 nan 0.000 0.498 228 D N 1.492 121.701 120.400 -0.318 0.000 2.325 228 D HA 0.226 4.866 4.640 -0.000 0.000 0.225 228 D C 0.075 175.927 176.300 -0.746 0.000 1.096 228 D CA 0.145 53.887 54.000 -0.430 0.000 0.844 228 D CB -0.182 40.388 40.800 -0.383 0.000 0.925 228 D HN 0.558 nan 8.370 nan 0.000 0.513 229 C N -2.760 116.122 119.300 -0.696 0.000 3.311 229 C HA 0.680 5.140 4.460 -0.000 0.000 0.325 229 C C -0.365 174.384 174.990 -0.401 0.000 1.352 229 C CA -1.026 57.534 59.018 -0.764 0.000 1.308 229 C CB 1.333 28.178 27.740 -1.490 0.000 1.619 229 C HN -0.011 nan 8.230 nan 0.000 0.469 230 T N 2.366 116.753 114.554 -0.277 0.000 2.743 230 T HA 0.518 4.867 4.350 -0.000 0.000 0.292 230 T C 0.167 174.776 174.700 -0.152 0.000 0.972 230 T CA 0.234 62.207 62.100 -0.212 0.000 0.967 230 T CB 0.889 69.624 68.868 -0.220 0.000 0.926 230 T HN 0.840 nan 8.240 nan 0.000 0.459 231 T N 4.399 118.854 114.554 -0.164 0.000 2.882 231 T HA 0.574 4.924 4.350 -0.000 0.000 0.287 231 T C 0.119 174.705 174.700 -0.190 0.000 0.992 231 T CA -0.380 61.646 62.100 -0.123 0.000 1.076 231 T CB 0.362 69.179 68.868 -0.084 0.000 0.961 231 T HN 0.414 nan 8.240 nan 0.000 0.490 232 I N 2.224 122.699 120.570 -0.159 0.000 2.498 232 I HA 0.302 4.472 4.170 -0.000 0.000 0.290 232 I C -0.128 175.853 176.117 -0.226 0.000 1.032 232 I CA -0.847 60.266 61.300 -0.312 0.000 1.073 232 I CB 1.864 39.601 38.000 -0.437 0.000 1.251 232 I HN 0.640 nan 8.210 nan 0.000 0.426 233 H N 5.660 124.540 119.070 -0.317 0.000 2.594 233 H HA 0.356 4.912 4.556 -0.000 0.000 0.304 233 H C -1.332 173.875 175.328 -0.201 0.000 1.068 233 H CA -0.551 55.394 56.048 -0.171 0.000 1.308 233 H CB 0.842 30.558 29.762 -0.078 0.000 1.409 233 H HN 0.361 nan 8.280 nan 0.000 0.460 234 Y N 1.797 122.205 120.300 0.181 0.000 2.409 234 Y HA 0.235 4.785 4.550 -0.000 0.000 0.339 234 Y C 0.260 176.184 175.900 0.040 0.000 1.033 234 Y CA -1.049 57.096 58.100 0.074 0.000 1.094 234 Y CB 1.321 39.828 38.460 0.077 0.000 1.210 234 Y HN 0.622 nan 8.280 nan 0.000 0.456 235 N N 1.781 120.556 118.700 0.125 0.000 2.314 235 N HA 0.255 4.995 4.740 -0.000 0.000 0.294 235 N C -1.798 173.640 175.510 -0.119 0.000 1.029 235 N CA -0.708 52.384 53.050 0.071 0.000 0.845 235 N CB 1.499 40.036 38.487 0.084 0.000 1.321 235 N HN 0.502 nan 8.380 nan 0.000 0.481 236 Y N 1.608 121.968 120.300 0.099 0.000 2.369 236 Y HA 0.290 4.840 4.550 -0.000 0.000 0.337 236 Y C 0.813 176.719 175.900 0.010 0.000 0.961 236 Y CA -0.680 57.454 58.100 0.057 0.000 1.186 236 Y CB 1.067 39.553 38.460 0.043 0.000 1.139 236 Y HN 0.297 nan 8.280 nan 0.000 0.494 237 M N 3.421 123.070 119.600 0.082 0.000 3.310 237 M HA 0.267 4.747 4.480 -0.000 0.000 0.233 237 M C -0.914 175.323 176.300 -0.106 0.000 1.267 237 M CA 0.065 55.350 55.300 -0.025 0.000 1.301 237 M CB -0.906 31.679 32.600 -0.025 0.000 1.186 237 M HN 0.607 nan 8.290 nan 0.000 0.515 238 C N 0.862 120.133 119.300 -0.049 0.000 3.259 238 C HA 0.245 4.705 4.460 -0.000 0.000 0.431 238 C C -0.466 174.560 174.990 0.061 0.000 0.967 238 C CA -1.364 57.642 59.018 -0.019 0.000 1.175 238 C CB 1.484 29.277 27.740 0.088 0.000 1.566 238 C HN 0.598 nan 8.230 nan 0.000 0.615 239 N N 1.405 120.166 118.700 0.103 0.000 2.467 239 N HA 0.152 4.892 4.740 -0.000 0.000 0.262 239 N C 1.085 176.639 175.510 0.073 0.000 1.234 239 N CA 0.273 53.376 53.050 0.088 0.000 0.952 239 N CB 1.083 39.639 38.487 0.116 0.000 1.158 239 N HN 0.848 nan 8.380 nan 0.000 0.463 240 S N -1.241 114.479 115.700 0.034 0.000 2.561 240 S HA -0.101 4.369 4.470 -0.000 0.000 0.225 240 S C 1.599 176.217 174.600 0.031 0.000 0.977 240 S CA 0.584 58.797 58.200 0.023 0.000 0.926 240 S CB -0.272 62.916 63.200 -0.019 0.000 0.769 240 S HN 0.624 nan 8.310 nan 0.000 0.533 241 S N 0.293 116.018 115.700 0.041 0.000 2.478 241 S HA 0.029 4.499 4.470 -0.000 0.000 0.222 241 S C 1.620 176.241 174.600 0.035 0.000 1.008 241 S CA 0.357 58.575 58.200 0.031 0.000 0.928 241 S CB -1.120 62.099 63.200 0.033 0.000 0.781 241 S HN 0.587 nan 8.310 nan 0.000 0.518 242 C N 1.189 120.531 119.300 0.069 0.000 2.460 242 C HA 0.310 4.770 4.460 -0.000 0.000 0.291 242 C C 1.674 176.693 174.990 0.048 0.000 1.493 242 C CA 0.620 59.684 59.018 0.076 0.000 1.748 242 C CB -1.793 26.043 27.740 0.160 0.000 1.656 242 C HN 0.637 nan 8.230 nan 0.000 0.576 243 M N -1.655 117.962 119.600 0.027 0.000 2.313 243 M HA 0.222 4.702 4.480 -0.000 0.000 0.400 243 M C 1.173 177.443 176.300 -0.051 0.000 0.989 243 M CA 0.511 55.807 55.300 -0.007 0.000 0.977 243 M CB 1.088 33.698 32.600 0.016 0.000 1.808 243 M HN 0.265 nan 8.290 nan 0.000 0.613 244 G N -1.467 107.312 108.800 -0.034 0.000 4.378 244 G HA2 0.298 4.257 3.960 -0.000 0.000 0.191 244 G HA3 0.298 4.257 3.960 -0.000 0.000 0.191 244 G C 0.789 175.671 174.900 -0.030 0.000 0.748 244 G CA 0.220 45.289 45.100 -0.051 0.000 0.826 244 G HN 0.460 nan 8.290 nan 0.000 0.464 245 G N 1.525 110.317 108.800 -0.013 0.000 4.608 245 G HA2 -0.426 3.534 3.960 -0.000 0.000 0.352 245 G HA3 -0.426 3.534 3.960 -0.000 0.000 0.352 245 G C 1.262 176.160 174.900 -0.004 0.000 1.395 245 G CA 1.177 46.274 45.100 -0.005 0.000 1.148 245 G HN 0.630 nan 8.290 nan 0.000 0.804 246 M N 3.026 122.621 119.600 -0.009 0.000 2.964 246 M HA 0.115 4.595 4.480 -0.000 0.000 0.195 246 M C 1.218 177.514 176.300 -0.007 0.000 1.214 246 M CA 0.327 55.624 55.300 -0.005 0.000 1.151 246 M CB -2.036 30.559 32.600 -0.008 0.000 1.747 246 M HN 0.670 nan 8.290 nan 0.000 0.438 247 N N 0.960 119.655 118.700 -0.008 0.000 2.725 247 N HA -0.204 4.536 4.740 -0.000 0.000 0.251 247 N C 0.636 176.134 175.510 -0.020 0.000 1.031 247 N CA 0.208 53.251 53.050 -0.011 0.000 0.720 247 N CB -0.084 38.402 38.487 -0.002 0.000 0.930 247 N HN 0.412 nan 8.380 nan 0.000 0.543 248 R N 0.343 120.818 120.500 -0.041 0.000 2.062 248 R HA 0.060 4.400 4.340 -0.000 0.000 0.229 248 R C 0.427 176.658 176.300 -0.116 0.000 1.128 248 R CA 1.121 57.177 56.100 -0.073 0.000 0.960 248 R CB -0.037 30.200 30.300 -0.104 0.000 0.855 248 R HN 0.257 nan 8.270 nan 0.000 0.432 249 R N 1.604 122.029 120.500 -0.125 0.000 2.396 249 R HA 0.311 4.651 4.340 -0.000 0.000 0.292 249 R C -2.369 173.974 176.300 0.071 0.000 1.240 249 R CA -2.208 53.813 56.100 -0.132 0.000 1.270 249 R CB 1.009 31.116 30.300 -0.322 0.000 1.108 249 R HN 0.134 nan 8.270 nan 0.000 0.573 250 P HA 0.192 nan 4.420 nan 0.000 0.276 250 P C -0.112 177.244 177.300 0.093 0.000 1.243 250 P CA -0.367 62.765 63.100 0.053 0.000 0.768 250 P CB 0.896 32.608 31.700 0.020 0.000 0.856 251 I N 3.883 124.453 120.570 -0.000 0.000 2.713 251 I HA 0.319 4.489 4.170 -0.000 0.000 0.300 251 I C 0.477 176.508 176.117 -0.143 0.000 1.009 251 I CA -0.540 60.708 61.300 -0.088 0.000 1.305 251 I CB 0.664 38.586 38.000 -0.131 0.000 1.430 251 I HN 0.242 nan 8.210 nan 0.000 0.546 252 L N 3.256 124.374 121.223 -0.175 0.000 2.436 252 L HA 0.559 4.899 4.340 -0.000 0.000 0.268 252 L C -0.713 176.001 176.870 -0.260 0.000 0.974 252 L CA 0.060 54.779 54.840 -0.202 0.000 0.826 252 L CB 1.978 43.970 42.059 -0.111 0.000 1.291 252 L HN 0.576 nan 8.230 nan 0.000 0.406 253 T N 5.995 120.274 114.554 -0.457 0.000 2.767 253 T HA 0.562 4.912 4.350 -0.000 0.000 0.288 253 T C -0.238 174.299 174.700 -0.271 0.000 0.963 253 T CA -0.187 61.632 62.100 -0.468 0.000 1.019 253 T CB 0.656 68.966 68.868 -0.929 0.000 0.923 253 T HN 0.291 nan 8.240 nan 0.000 0.468 254 I N 5.030 125.549 120.570 -0.086 0.000 2.337 254 I HA 0.296 4.466 4.170 -0.000 0.000 0.285 254 I C -0.189 176.005 176.117 0.128 0.000 1.041 254 I CA -0.857 60.471 61.300 0.047 0.000 1.199 254 I CB 0.777 38.801 38.000 0.040 0.000 1.370 254 I HN 0.473 nan 8.210 nan 0.000 0.470 255 I N 5.932 126.657 120.570 0.257 0.000 2.322 255 I HA 0.203 4.373 4.170 -0.000 0.000 0.292 255 I C 0.729 177.059 176.117 0.356 0.000 1.060 255 I CA 0.177 61.680 61.300 0.338 0.000 1.309 255 I CB 0.531 38.817 38.000 0.476 0.000 1.415 255 I HN 0.424 nan 8.210 nan 0.000 0.492 256 T N 7.195 121.885 114.554 0.227 0.000 2.925 256 T HA 0.546 4.896 4.350 -0.000 0.000 0.285 256 T C -0.370 174.328 174.700 -0.003 0.000 1.021 256 T CA -0.490 61.696 62.100 0.144 0.000 1.042 256 T CB 2.074 70.996 68.868 0.089 0.000 1.037 256 T HN 0.292 nan 8.240 nan 0.000 0.481 257 L N 3.876 125.003 121.223 -0.159 0.000 2.388 257 L HA 0.456 4.796 4.340 -0.000 0.000 0.267 257 L C -0.397 176.360 176.870 -0.190 0.000 0.995 257 L CA -0.288 54.326 54.840 -0.377 0.000 0.864 257 L CB 0.505 42.007 42.059 -0.929 0.000 1.216 257 L HN 0.757 nan 8.230 nan 0.000 0.430 258 E N 1.301 121.427 120.200 -0.124 0.000 2.320 258 E HA 0.576 4.926 4.350 -0.000 0.000 0.264 258 E C -1.024 175.533 176.600 -0.072 0.000 0.923 258 E CA -0.973 55.390 56.400 -0.062 0.000 0.796 258 E CB 1.504 31.191 29.700 -0.022 0.000 1.262 258 E HN 0.504 nan 8.360 nan 0.000 0.428 259 D N 0.776 121.152 120.400 -0.040 0.000 2.252 259 D HA -0.026 4.614 4.640 -0.000 0.000 0.289 259 D C 1.261 177.545 176.300 -0.028 0.000 1.161 259 D CA 0.386 54.362 54.000 -0.039 0.000 1.060 259 D CB -0.360 40.433 40.800 -0.013 0.000 1.143 259 D HN 0.413 nan 8.370 nan 0.000 0.519 260 S N -0.951 114.738 115.700 -0.018 0.000 2.336 260 S HA -0.099 4.371 4.470 -0.000 0.000 0.216 260 S C 2.081 176.674 174.600 -0.010 0.000 1.032 260 S CA 0.940 59.131 58.200 -0.015 0.000 0.973 260 S CB -1.100 62.093 63.200 -0.012 0.000 0.888 260 S HN 0.366 nan 8.310 nan 0.000 0.455 261 S N 1.280 116.976 115.700 -0.006 0.000 2.402 261 S HA 0.194 4.664 4.470 -0.000 0.000 0.233 261 S C 1.549 176.147 174.600 -0.005 0.000 1.030 261 S CA 1.295 59.492 58.200 -0.004 0.000 1.003 261 S CB -0.801 62.398 63.200 -0.001 0.000 0.813 261 S HN 1.350 nan 8.310 nan 0.000 0.477 262 G N 0.905 109.702 108.800 -0.005 0.000 2.147 262 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.128 262 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.128 262 G C -0.434 174.467 174.900 0.001 0.000 1.026 262 G CA -0.652 44.446 45.100 -0.003 0.000 0.693 262 G HN 0.321 nan 8.290 nan 0.000 0.499 263 N N 0.210 118.913 118.700 0.005 0.000 2.530 263 N HA 0.467 5.207 4.740 -0.000 0.000 0.277 263 N C 0.139 175.665 175.510 0.027 0.000 1.168 263 N CA -0.423 52.635 53.050 0.013 0.000 0.979 263 N CB 1.701 40.199 38.487 0.018 0.000 1.141 263 N HN 0.260 nan 8.380 nan 0.000 0.459 264 L N 2.220 123.465 121.223 0.036 0.000 2.410 264 L HA 0.123 4.463 4.340 -0.000 0.000 0.273 264 L C 0.736 177.697 176.870 0.152 0.000 1.152 264 L CA 0.598 55.484 54.840 0.077 0.000 0.855 264 L CB 0.246 42.338 42.059 0.056 0.000 1.129 264 L HN 0.566 nan 8.230 nan 0.000 0.463 265 L N 3.964 125.284 121.223 0.162 0.000 2.803 265 L HA 0.520 4.860 4.340 -0.000 0.000 0.246 265 L C 0.696 177.672 176.870 0.176 0.000 1.100 265 L CA 0.224 55.186 54.840 0.203 0.000 0.919 265 L CB 0.436 42.565 42.059 0.116 0.000 1.285 265 L HN 0.771 nan 8.230 nan 0.000 0.522 266 G N 0.336 109.222 108.800 0.144 0.000 2.579 266 G HA2 0.557 4.517 3.960 -0.000 0.000 0.292 266 G HA3 0.557 4.517 3.960 -0.000 0.000 0.292 266 G C -1.848 173.229 174.900 0.295 0.000 1.484 266 G CA -0.533 44.642 45.100 0.126 0.000 0.813 266 G HN -0.068 nan 8.290 nan 0.000 0.515 267 R N 0.865 121.656 120.500 0.485 0.000 2.678 267 R HA 0.328 4.668 4.340 -0.000 0.000 0.267 267 R C -1.815 174.709 176.300 0.374 0.000 1.173 267 R CA -0.676 55.690 56.100 0.443 0.000 1.061 267 R CB 1.074 31.568 30.300 0.323 0.000 1.262 267 R HN 0.584 nan 8.270 nan 0.000 0.427 268 N N 0.792 119.701 118.700 0.348 0.000 2.469 268 N HA 0.524 5.264 4.740 -0.000 0.000 0.286 268 N C -1.460 174.206 175.510 0.260 0.000 1.275 268 N CA -0.471 52.697 53.050 0.198 0.000 0.790 268 N CB 2.344 40.827 38.487 -0.007 0.000 1.446 268 N HN 0.693 nan 8.380 nan 0.000 0.501 269 S N -0.345 115.517 115.700 0.270 0.000 2.570 269 S HA 0.803 5.272 4.470 -0.000 0.000 0.270 269 S C -1.385 173.460 174.600 0.407 0.000 1.149 269 S CA -0.859 57.518 58.200 0.295 0.000 0.837 269 S CB 1.354 64.636 63.200 0.137 0.000 1.124 269 S HN 0.457 nan 8.310 nan 0.000 0.465 270 F N -1.100 118.929 119.950 0.132 0.000 2.619 270 F HA 0.754 5.281 4.527 -0.000 0.000 0.308 270 F C -0.645 175.165 175.800 0.016 0.000 1.097 270 F CA -1.072 56.991 58.000 0.105 0.000 0.953 270 F CB 1.058 40.138 39.000 0.133 0.000 1.287 270 F HN 0.803 nan 8.300 nan 0.000 0.446 271 E N 1.747 121.929 120.200 -0.031 0.000 2.331 271 E HA 0.599 4.949 4.350 -0.000 0.000 0.272 271 E C -1.444 175.017 176.600 -0.232 0.000 1.036 271 E CA -0.598 55.699 56.400 -0.173 0.000 0.864 271 E CB 1.475 31.100 29.700 -0.125 0.000 1.035 271 E HN 0.628 nan 8.360 nan 0.000 0.408 272 V N 4.534 124.251 119.914 -0.327 0.000 2.735 272 V HA 0.492 4.612 4.120 -0.000 0.000 0.310 272 V C -0.363 175.494 176.094 -0.395 0.000 1.061 272 V CA -0.817 61.247 62.300 -0.394 0.000 0.913 272 V CB 1.878 33.369 31.823 -0.553 0.000 1.005 272 V HN 0.668 nan 8.190 nan 0.000 0.428 273 R N 2.709 122.949 120.500 -0.433 0.000 2.502 273 R HA 0.606 4.946 4.340 -0.000 0.000 0.298 273 R C -1.893 174.273 176.300 -0.223 0.000 1.018 273 R CA -0.403 55.502 56.100 -0.324 0.000 0.899 273 R CB 1.967 32.026 30.300 -0.402 0.000 1.181 273 R HN 0.559 nan 8.270 nan 0.000 0.444 274 V N 5.751 125.572 119.914 -0.156 0.000 2.322 274 V HA 0.215 4.335 4.120 -0.000 0.000 0.258 274 V C 0.759 176.854 176.094 0.001 0.000 1.074 274 V CA -0.496 61.761 62.300 -0.073 0.000 0.909 274 V CB -0.311 31.492 31.823 -0.034 0.000 1.090 274 V HN 0.877 nan 8.190 nan 0.000 0.486 275 C N 2.649 121.970 119.300 0.035 0.000 3.188 275 C HA 0.968 5.428 4.460 -0.000 0.000 0.379 275 C C 1.456 176.485 174.990 0.065 0.000 2.263 275 C CA 0.061 59.115 59.018 0.060 0.000 1.616 275 C CB 1.426 29.218 27.740 0.087 0.000 2.632 275 C HN 0.686 nan 8.230 nan 0.000 0.488 276 A N -1.532 121.325 122.820 0.061 0.000 2.288 276 A HA 0.403 4.723 4.320 -0.000 0.000 0.216 276 A C 0.718 178.331 177.584 0.048 0.000 1.199 276 A CA 0.363 52.432 52.037 0.054 0.000 0.891 276 A CB -0.267 18.761 19.000 0.047 0.000 0.923 276 A HN 0.892 nan 8.150 nan 0.000 0.500 277 C N 0.267 119.598 119.300 0.051 0.000 3.495 277 C HA 0.351 4.811 4.460 -0.000 0.000 0.201 277 C C -1.692 173.318 174.990 0.034 0.000 1.408 277 C CA -0.875 58.164 59.018 0.034 0.000 1.367 277 C CB 0.250 28.001 27.740 0.017 0.000 1.845 277 C HN 0.340 nan 8.230 nan 0.000 0.500 278 P HA -0.179 nan 4.420 nan 0.000 0.217 278 P C 1.752 179.001 177.300 -0.084 0.000 1.162 278 P CA 2.296 65.441 63.100 0.075 0.000 0.901 278 P CB 0.193 31.957 31.700 0.107 0.000 0.793 279 G N -0.460 108.301 108.800 -0.065 0.000 2.421 279 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.216 279 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.216 279 G C 1.718 176.527 174.900 -0.152 0.000 1.171 279 G CA 0.950 45.983 45.100 -0.112 0.000 0.775 279 G HN 0.234 nan 8.290 nan 0.000 0.543 280 R N 0.431 120.872 120.500 -0.097 0.000 2.073 280 R HA -0.076 4.264 4.340 -0.000 0.000 0.234 280 R C 2.073 178.294 176.300 -0.131 0.000 1.134 280 R CA 1.781 57.828 56.100 -0.089 0.000 0.952 280 R CB -0.448 29.827 30.300 -0.041 0.000 0.850 280 R HN 0.278 nan 8.270 nan 0.000 0.433 281 D N -0.056 120.268 120.400 -0.127 0.000 2.144 281 D HA -0.199 4.441 4.640 -0.000 0.000 0.199 281 D C 1.974 178.004 176.300 -0.451 0.000 0.984 281 D CA 1.084 55.019 54.000 -0.109 0.000 0.834 281 D CB -0.066 40.819 40.800 0.142 0.000 0.955 281 D HN 0.327 nan 8.370 nan 0.000 0.465 282 R N 1.260 121.182 120.500 -0.964 0.000 2.056 282 R HA -0.089 4.251 4.340 -0.000 0.000 0.227 282 R C 2.423 178.423 176.300 -0.500 0.000 1.149 282 R CA 0.889 56.220 56.100 -1.283 0.000 0.937 282 R CB -0.135 29.479 30.300 -1.144 0.000 0.835 282 R HN -0.057 nan 8.270 nan 0.000 0.430 283 R N 0.154 120.453 120.500 -0.334 0.000 2.134 283 R HA -0.181 4.159 4.340 -0.000 0.000 0.248 283 R C 2.217 178.435 176.300 -0.136 0.000 1.143 283 R CA 2.683 58.672 56.100 -0.186 0.000 0.957 283 R CB -0.540 29.679 30.300 -0.134 0.000 0.867 283 R HN 0.570 nan 8.270 nan 0.000 0.441 284 T N -2.248 112.230 114.554 -0.127 0.000 2.812 284 T HA -0.060 4.290 4.350 -0.000 0.000 0.264 284 T C 1.646 176.316 174.700 -0.050 0.000 1.042 284 T CA 1.271 63.328 62.100 -0.071 0.000 1.140 284 T CB -0.194 68.645 68.868 -0.049 0.000 0.870 284 T HN 0.400 nan 8.240 nan 0.000 0.445 285 E N 1.007 121.174 120.200 -0.055 0.000 2.152 285 E HA -0.077 4.273 4.350 -0.000 0.000 0.192 285 E C 2.404 179.002 176.600 -0.004 0.000 0.983 285 E CA 0.926 57.333 56.400 0.012 0.000 0.818 285 E CB -0.003 29.773 29.700 0.127 0.000 0.758 285 E HN 0.697 nan 8.360 nan 0.000 0.467 286 E N 0.827 120.996 120.200 -0.052 0.000 2.046 286 E HA -0.185 4.165 4.350 -0.000 0.000 0.190 286 E C 1.997 178.576 176.600 -0.035 0.000 0.982 286 E CA 0.563 56.936 56.400 -0.045 0.000 0.800 286 E CB -0.035 29.618 29.700 -0.078 0.000 0.756 286 E HN 0.219 nan 8.360 nan 0.000 0.449 287 E N 1.083 121.256 120.200 -0.044 0.000 2.187 287 E HA -0.203 4.147 4.350 -0.000 0.000 0.199 287 E C 1.105 177.693 176.600 -0.020 0.000 1.004 287 E CA 0.805 57.186 56.400 -0.033 0.000 0.813 287 E CB 0.043 29.722 29.700 -0.036 0.000 0.736 287 E HN 0.116 nan 8.360 nan 0.000 0.468 288 N N 0.816 119.508 118.700 -0.014 0.000 2.551 288 N HA 0.014 4.754 4.740 -0.000 0.000 0.199 288 N C 0.107 175.615 175.510 -0.004 0.000 1.277 288 N CA 0.463 53.510 53.050 -0.006 0.000 0.870 288 N CB -0.368 38.121 38.487 0.002 0.000 1.028 288 N HN 0.159 nan 8.380 nan 0.000 0.452 289 L N 0.000 121.218 121.223 -0.008 0.000 2.949 289 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 289 L CA 0.000 54.836 54.840 -0.006 0.000 0.813 289 L CB 0.000 42.056 42.059 -0.005 0.000 0.961 289 L HN 0.000 nan 8.230 nan 0.000 0.502