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 2j1y_1_C DATA FIRST_RESID 96 DATA SEQUENCE SVPSQKTYQG SYGFRLGFLH SGTAKSVTCT YSPALNKLFC QLAKTCPVQL DATA SEQUENCE WVDSTPPPGT RVRAMAIYKQ SQHMTEVVRR CPHHERXXXS DGLAPPQHLI DATA SEQUENCE RVEGNLRAEY LDDRNTFRHS VVVPYEPPEV GSDCTTIHYN YMCYSSCMGS DATA SEQUENCE MNRRPILTII TLEDSSGNLL GRDSFEVRVC ACPGRDRRTE EENL 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 96 S HA 0.000 nan 4.470 nan 0.000 0.327 96 S C 0.000 174.618 174.600 0.031 0.000 1.055 96 S CA 0.000 58.218 58.200 0.030 0.000 1.107 96 S CB 0.000 63.212 63.200 0.020 0.000 0.593 97 V N 2.044 121.971 119.914 0.021 0.000 2.668 97 V HA 0.841 4.961 4.120 0.000 0.000 0.304 97 V C -3.155 172.945 176.094 0.009 0.000 1.071 97 V CA -1.801 60.511 62.300 0.020 0.000 0.894 97 V CB 0.501 32.339 31.823 0.025 0.000 1.008 97 V HN 0.448 nan 8.190 nan 0.000 0.425 98 P HA 0.235 nan 4.420 nan 0.000 0.266 98 P C 0.157 177.459 177.300 0.002 0.000 1.195 98 P CA 0.443 63.542 63.100 -0.002 0.000 0.768 98 P CB 0.650 32.344 31.700 -0.009 0.000 0.838 99 S N 1.475 117.177 115.700 0.003 0.000 2.562 99 S HA 0.036 4.507 4.470 0.000 0.000 0.281 99 S C 0.773 175.385 174.600 0.021 0.000 1.333 99 S CA -0.212 57.993 58.200 0.008 0.000 1.052 99 S CB 0.155 63.355 63.200 0.000 0.000 0.884 99 S HN 0.584 nan 8.310 nan 0.000 0.506 100 Q N 2.716 122.533 119.800 0.028 0.000 2.149 100 Q HA 0.325 4.666 4.340 0.000 0.000 0.221 100 Q C 0.008 176.047 176.000 0.065 0.000 0.807 100 Q CA -0.494 55.334 55.803 0.041 0.000 1.000 100 Q CB 0.050 28.803 28.738 0.025 0.000 1.157 100 Q HN 0.550 nan 8.270 nan 0.000 0.487 101 K N 2.188 122.624 120.400 0.060 0.000 2.447 101 K HA 0.085 4.405 4.320 0.000 0.000 0.281 101 K C -0.660 176.015 176.600 0.126 0.000 1.031 101 K CA 0.166 56.498 56.287 0.075 0.000 1.019 101 K CB 0.635 33.163 32.500 0.046 0.000 0.918 101 K HN 0.066 nan 8.250 nan 0.000 0.476 102 T N 3.918 118.555 114.554 0.138 0.000 2.928 102 T HA -0.028 4.322 4.350 0.000 0.000 0.305 102 T C -0.872 173.985 174.700 0.262 0.000 1.035 102 T CA 0.470 62.679 62.100 0.182 0.000 1.145 102 T CB 0.044 68.996 68.868 0.140 0.000 0.963 102 T HN 0.462 nan 8.240 nan 0.000 0.545 103 Y N 2.084 122.457 120.300 0.122 0.000 2.287 103 Y HA 0.239 4.789 4.550 0.000 0.000 0.325 103 Y C 0.695 176.692 175.900 0.161 0.000 1.139 103 Y CA -0.928 57.238 58.100 0.111 0.000 1.167 103 Y CB 0.839 39.353 38.460 0.090 0.000 1.158 103 Y HN 0.659 nan 8.280 nan 0.000 0.434 104 Q N 3.964 123.668 119.800 -0.160 0.000 2.172 104 Q HA 0.174 4.515 4.340 0.000 0.000 0.200 104 Q C 1.179 176.952 176.000 -0.379 0.000 0.964 104 Q CA 1.098 56.813 55.803 -0.146 0.000 0.855 104 Q CB 0.115 28.807 28.738 -0.077 0.000 0.918 104 Q HN 1.043 nan 8.270 nan 0.000 0.444 105 G N 0.495 108.742 108.800 -0.921 0.000 2.697 105 G HA2 -0.319 3.641 3.960 0.000 0.000 0.240 105 G HA3 -0.319 3.641 3.960 0.000 0.000 0.240 105 G C 0.524 175.173 174.900 -0.418 0.000 1.346 105 G CA 0.034 44.599 45.100 -0.892 0.000 0.887 105 G HN 0.265 nan 8.290 nan 0.000 0.569 106 S N -0.754 114.689 115.700 -0.429 0.000 2.440 106 S HA -0.083 4.387 4.470 0.000 0.000 0.238 106 S C 1.500 175.623 174.600 -0.794 0.000 1.010 106 S CA 2.409 60.234 58.200 -0.626 0.000 0.972 106 S CB -0.237 62.449 63.200 -0.857 0.000 0.774 106 S HN 0.518 nan 8.310 nan 0.000 0.501 107 Y N 0.297 120.551 120.300 -0.076 0.000 2.507 107 Y HA 0.408 4.958 4.550 0.000 0.000 0.254 107 Y C 1.459 177.366 175.900 0.011 0.000 1.171 107 Y CA -0.570 57.506 58.100 -0.040 0.000 1.238 107 Y CB -0.241 38.172 38.460 -0.078 0.000 1.148 107 Y HN 0.190 nan 8.280 nan 0.000 0.525 108 G N 1.295 110.117 108.800 0.036 0.000 2.333 108 G HA2 -0.349 3.611 3.960 0.000 0.000 0.296 108 G HA3 -0.349 3.611 3.960 0.000 0.000 0.296 108 G C -0.235 174.749 174.900 0.142 0.000 1.059 108 G CA -0.122 45.011 45.100 0.055 0.000 1.050 108 G HN 0.357 nan 8.290 nan 0.000 0.508 109 F N 2.361 122.312 119.950 0.001 0.000 2.427 109 F HA 0.738 5.265 4.527 0.000 0.000 0.352 109 F C 0.660 176.492 175.800 0.053 0.000 1.100 109 F CA -0.804 57.222 58.000 0.044 0.000 1.191 109 F CB 0.675 39.691 39.000 0.026 0.000 1.128 109 F HN 0.576 nan 8.300 nan 0.000 0.533 110 R N 6.132 126.206 120.500 -0.710 0.000 2.692 110 R HA 0.452 4.793 4.340 0.000 0.000 0.269 110 R C -2.307 173.633 176.300 -0.599 0.000 1.030 110 R CA -0.899 54.834 56.100 -0.612 0.000 0.882 110 R CB 0.635 30.789 30.300 -0.244 0.000 1.250 110 R HN 0.764 nan 8.270 nan 0.000 0.465 111 L N 0.401 121.367 121.223 -0.428 0.000 2.399 111 L HA 0.794 5.134 4.340 0.000 0.000 0.265 111 L C 0.811 177.420 176.870 -0.436 0.000 1.089 111 L CA -0.551 54.061 54.840 -0.380 0.000 0.802 111 L CB 1.628 43.495 42.059 -0.319 0.000 1.180 111 L HN 0.938 nan 8.230 nan 0.000 0.454 112 G N 0.583 109.045 108.800 -0.564 0.000 2.619 112 G HA2 0.761 4.721 3.960 0.000 0.000 0.296 112 G HA3 0.761 4.721 3.960 0.000 0.000 0.296 112 G C -1.664 172.641 174.900 -0.992 0.000 1.334 112 G CA -0.337 44.446 45.100 -0.529 0.000 0.934 112 G HN 0.292 nan 8.290 nan 0.000 0.476 113 F N -0.745 119.022 119.950 -0.306 0.000 2.613 113 F HA 0.498 5.025 4.527 0.000 0.000 0.310 113 F C 0.294 175.909 175.800 -0.308 0.000 1.085 113 F CA -0.946 56.868 58.000 -0.310 0.000 0.945 113 F CB 1.855 40.544 39.000 -0.517 0.000 1.298 113 F HN 0.223 nan 8.300 nan 0.000 0.455 114 L N 2.636 123.847 121.223 -0.020 0.000 2.483 114 L HA 0.088 4.429 4.340 0.000 0.000 0.276 114 L C 0.174 176.953 176.870 -0.150 0.000 1.213 114 L CA -0.167 54.605 54.840 -0.114 0.000 0.843 114 L CB 0.158 42.228 42.059 0.018 0.000 1.107 114 L HN 0.525 nan 8.230 nan 0.000 0.487 115 H N 2.283 121.435 119.070 0.136 0.000 2.820 115 H HA 0.125 4.681 4.556 0.000 0.000 0.248 115 H C 0.656 176.039 175.328 0.091 0.000 1.714 115 H CA -0.202 55.917 56.048 0.117 0.000 1.334 115 H CB 0.390 30.206 29.762 0.090 0.000 1.693 115 H HN 0.588 nan 8.280 nan 0.000 0.548 116 S N 0.935 116.724 115.700 0.149 0.000 2.496 116 S HA 0.136 4.606 4.470 0.000 0.000 0.224 116 S C 1.436 176.084 174.600 0.079 0.000 0.996 116 S CA 0.347 58.609 58.200 0.103 0.000 0.927 116 S CB 0.355 63.609 63.200 0.090 0.000 0.774 116 S HN 0.975 nan 8.310 nan 0.000 0.524 117 G N 1.412 110.258 108.800 0.077 0.000 2.741 117 G HA2 -0.233 3.727 3.960 0.000 0.000 0.222 117 G HA3 -0.233 3.727 3.960 0.000 0.000 0.222 117 G C 0.233 175.135 174.900 0.003 0.000 1.364 117 G CA 0.022 45.143 45.100 0.035 0.000 0.866 117 G HN 0.691 nan 8.290 nan 0.000 0.555 118 T N -2.222 112.319 114.554 -0.021 0.000 3.252 118 T HA 0.728 5.079 4.350 0.000 0.000 0.286 118 T C 0.956 175.636 174.700 -0.032 0.000 1.013 118 T CA 1.295 63.366 62.100 -0.049 0.000 0.914 118 T CB 0.357 69.169 68.868 -0.092 0.000 1.131 118 T HN 2.210 nan 8.240 nan 0.000 0.529 119 A N 2.420 125.234 122.820 -0.011 0.000 2.507 119 A HA 0.338 4.658 4.320 0.000 0.000 0.235 119 A C 1.654 179.236 177.584 -0.003 0.000 1.070 119 A CA -0.021 52.013 52.037 -0.005 0.000 0.768 119 A CB 0.282 19.286 19.000 0.005 0.000 1.011 119 A HN 0.699 nan 8.150 nan 0.000 0.502 120 K N 0.636 121.035 120.400 -0.002 0.000 2.360 120 K HA -0.145 4.176 4.320 0.000 0.000 0.201 120 K C 1.331 177.939 176.600 0.014 0.000 1.046 120 K CA 1.935 58.224 56.287 0.003 0.000 0.940 120 K CB -0.255 32.247 32.500 0.003 0.000 0.748 120 K HN 0.641 nan 8.250 nan 0.000 0.465 121 S N 0.875 116.584 115.700 0.015 0.000 2.527 121 S HA 0.019 4.489 4.470 0.000 0.000 0.222 121 S C 0.984 175.601 174.600 0.027 0.000 0.985 121 S CA -0.124 58.089 58.200 0.021 0.000 0.921 121 S CB -0.655 62.557 63.200 0.020 0.000 0.772 121 S HN 0.301 nan 8.310 nan 0.000 0.529 122 V N 1.543 121.474 119.914 0.028 0.000 2.715 122 V HA 0.491 4.611 4.120 0.000 0.000 0.299 122 V C 1.112 177.236 176.094 0.049 0.000 1.054 122 V CA 0.302 62.625 62.300 0.037 0.000 1.077 122 V CB 0.661 32.506 31.823 0.037 0.000 0.972 122 V HN 0.461 nan 8.190 nan 0.000 0.484 123 T N -0.128 114.460 114.554 0.057 0.000 3.001 123 T HA 0.266 4.616 4.350 0.000 0.000 0.251 123 T C 0.397 175.152 174.700 0.092 0.000 1.040 123 T CA 0.482 62.623 62.100 0.069 0.000 0.985 123 T CB -0.120 68.780 68.868 0.055 0.000 1.011 123 T HN 1.078 nan 8.240 nan 0.000 0.509 124 C N 1.502 120.859 119.300 0.096 0.000 2.832 124 C HA 0.736 5.196 4.460 0.000 0.000 0.383 124 C C -0.998 174.070 174.990 0.130 0.000 1.046 124 C CA -0.121 58.973 59.018 0.127 0.000 1.242 124 C CB 0.675 28.491 27.740 0.126 0.000 1.693 124 C HN 0.495 nan 8.230 nan 0.000 0.497 125 T N 4.336 118.987 114.554 0.161 0.000 2.993 125 T HA 0.568 4.918 4.350 0.000 0.000 0.312 125 T C -1.783 173.042 174.700 0.208 0.000 1.115 125 T CA -0.200 61.990 62.100 0.149 0.000 1.027 125 T CB 1.219 70.130 68.868 0.072 0.000 1.116 125 T HN 0.765 nan 8.240 nan 0.000 0.464 126 Y N 3.369 123.673 120.300 0.006 0.000 2.342 126 Y HA 0.658 5.208 4.550 0.000 0.000 0.334 126 Y C 0.002 175.886 175.900 -0.026 0.000 1.067 126 Y CA -0.620 57.408 58.100 -0.120 0.000 1.128 126 Y CB 1.658 39.862 38.460 -0.427 0.000 1.200 126 Y HN 0.545 nan 8.280 nan 0.000 0.464 127 S N 7.989 123.305 115.700 -0.641 0.000 2.423 127 S HA 0.372 4.842 4.470 0.000 0.000 0.317 127 S C -2.115 171.951 174.600 -0.890 0.000 1.065 127 S CA -1.694 56.202 58.200 -0.506 0.000 1.111 127 S CB 0.940 64.057 63.200 -0.139 0.000 0.968 127 S HN 0.661 nan 8.310 nan 0.000 0.474 128 P HA -0.007 nan 4.420 nan 0.000 0.217 128 P C 1.374 178.594 177.300 -0.134 0.000 1.150 128 P CA 1.133 64.109 63.100 -0.206 0.000 0.832 128 P CB 0.089 31.830 31.700 0.070 0.000 0.787 129 A N -0.841 121.911 122.820 -0.113 0.000 1.972 129 A HA -0.117 4.203 4.320 0.000 0.000 0.219 129 A C 1.940 179.489 177.584 -0.058 0.000 1.169 129 A CA 1.446 53.447 52.037 -0.060 0.000 0.635 129 A CB -1.420 17.551 19.000 -0.047 0.000 0.810 129 A HN 0.171 nan 8.150 nan 0.000 0.446 130 L N -1.292 119.873 121.223 -0.098 0.000 2.693 130 L HA 0.184 4.524 4.340 0.000 0.000 0.235 130 L C 0.769 177.590 176.870 -0.083 0.000 1.127 130 L CA 0.131 54.937 54.840 -0.057 0.000 0.914 130 L CB -0.333 41.726 42.059 -0.000 0.000 1.193 130 L HN 0.607 nan 8.230 nan 0.000 0.502 131 N N 2.087 120.688 118.700 -0.165 0.000 2.705 131 N HA -0.241 4.499 4.740 0.000 0.000 0.255 131 N C -0.143 175.347 175.510 -0.033 0.000 1.008 131 N CA 0.484 53.501 53.050 -0.054 0.000 0.742 131 N CB -0.273 38.290 38.487 0.126 0.000 0.906 131 N HN 0.376 nan 8.380 nan 0.000 0.541 132 K N 1.365 121.595 120.400 -0.283 0.000 2.513 132 K HA 0.399 4.719 4.320 0.000 0.000 0.251 132 K C -1.294 175.162 176.600 -0.241 0.000 0.939 132 K CA -0.786 55.383 56.287 -0.197 0.000 0.793 132 K CB 1.178 33.530 32.500 -0.247 0.000 1.241 132 K HN 0.151 nan 8.250 nan 0.000 0.431 133 L N 4.791 125.932 121.223 -0.136 0.000 2.289 133 L HA 0.527 4.867 4.340 0.000 0.000 0.285 133 L C -1.616 175.112 176.870 -0.238 0.000 1.049 133 L CA 0.028 54.825 54.840 -0.072 0.000 0.804 133 L CB 0.504 42.552 42.059 -0.019 0.000 1.195 133 L HN 0.502 nan 8.230 nan 0.000 0.428 134 F N 4.845 124.778 119.950 -0.028 0.000 2.426 134 F HA 0.601 5.128 4.527 0.000 0.000 0.348 134 F C 0.335 176.144 175.800 0.015 0.000 1.124 134 F CA -0.477 57.514 58.000 -0.015 0.000 1.008 134 F CB 1.244 40.234 39.000 -0.018 0.000 1.139 134 F HN 0.704 nan 8.300 nan 0.000 0.452 135 C N 1.100 120.481 119.300 0.134 0.000 3.291 135 C HA 0.722 5.182 4.460 0.000 0.000 0.316 135 C C -0.808 174.261 174.990 0.131 0.000 1.391 135 C CA -1.038 58.060 59.018 0.133 0.000 1.394 135 C CB 1.414 29.234 27.740 0.133 0.000 1.744 135 C HN 0.826 nan 8.230 nan 0.000 0.461 136 Q N 0.406 120.282 119.800 0.127 0.000 2.212 136 Q HA 0.534 4.874 4.340 0.000 0.000 0.238 136 Q C -0.576 175.455 176.000 0.051 0.000 0.955 136 Q CA -0.773 55.105 55.803 0.126 0.000 0.906 136 Q CB 1.286 30.096 28.738 0.120 0.000 1.215 136 Q HN 0.694 nan 8.270 nan 0.000 0.478 137 L N 1.579 122.771 121.223 -0.051 0.000 2.584 137 L HA 0.050 4.390 4.340 0.000 0.000 0.272 137 L C 0.454 177.254 176.870 -0.117 0.000 1.195 137 L CA 1.631 56.311 54.840 -0.266 0.000 0.920 137 L CB -0.237 41.432 42.059 -0.651 0.000 1.173 137 L HN 0.874 nan 8.230 nan 0.000 0.489 138 A N 2.653 125.423 122.820 -0.083 0.000 3.132 138 A HA -0.279 4.042 4.320 0.000 0.000 0.266 138 A C 0.962 178.554 177.584 0.013 0.000 1.216 138 A CA 1.810 53.827 52.037 -0.033 0.000 0.985 138 A CB -2.216 16.744 19.000 -0.067 0.000 1.102 138 A HN 0.709 nan 8.150 nan 0.000 0.833 139 K N 0.064 120.487 120.400 0.038 0.000 2.098 139 K HA 0.438 4.758 4.320 0.000 0.000 0.244 139 K C 0.303 176.934 176.600 0.052 0.000 1.014 139 K CA 0.009 56.320 56.287 0.040 0.000 0.917 139 K CB 0.358 32.885 32.500 0.044 0.000 1.072 139 K HN 0.273 nan 8.250 nan 0.000 0.477 140 T N 1.336 115.889 114.554 -0.001 0.000 2.829 140 T HA 0.012 4.362 4.350 0.000 0.000 0.293 140 T C -0.236 174.462 174.700 -0.004 0.000 0.970 140 T CA 0.035 62.096 62.100 -0.065 0.000 1.168 140 T CB -0.376 68.346 68.868 -0.243 0.000 0.911 140 T HN 0.452 nan 8.240 nan 0.000 0.535 141 C N 7.766 127.121 119.300 0.092 0.000 2.294 141 C HA 0.382 4.842 4.460 0.000 0.000 0.319 141 C C -2.288 172.831 174.990 0.215 0.000 1.164 141 C CA -1.854 57.290 59.018 0.210 0.000 1.497 141 C CB 0.099 28.088 27.740 0.416 0.000 2.061 141 C HN 0.620 nan 8.230 nan 0.000 0.438 142 P HA 0.284 nan 4.420 nan 0.000 0.276 142 P C -0.603 176.798 177.300 0.169 0.000 1.253 142 P CA 0.186 63.398 63.100 0.188 0.000 0.766 142 P CB 0.712 32.483 31.700 0.118 0.000 0.845 143 V N 5.156 125.157 119.914 0.145 0.000 2.487 143 V HA 0.281 4.401 4.120 0.000 0.000 0.298 143 V C 0.040 176.071 176.094 -0.105 0.000 1.028 143 V CA -0.553 61.733 62.300 -0.023 0.000 0.860 143 V CB 1.692 33.664 31.823 0.248 0.000 0.991 143 V HN 0.437 nan 8.190 nan 0.000 0.427 144 Q N 4.512 124.142 119.800 -0.284 0.000 2.241 144 Q HA 0.675 5.015 4.340 0.000 0.000 0.254 144 Q C -1.159 174.796 176.000 -0.076 0.000 0.917 144 Q CA -0.510 55.199 55.803 -0.157 0.000 0.919 144 Q CB 2.272 30.980 28.738 -0.051 0.000 1.237 144 Q HN 0.599 nan 8.270 nan 0.000 0.434 145 L N 1.997 123.194 121.223 -0.044 0.000 2.282 145 L HA 0.488 4.828 4.340 0.000 0.000 0.288 145 L C -1.042 175.831 176.870 0.005 0.000 1.033 145 L CA -0.622 54.277 54.840 0.099 0.000 0.807 145 L CB 0.534 42.790 42.059 0.329 0.000 1.209 145 L HN 0.527 nan 8.230 nan 0.000 0.423 146 W N 3.727 124.969 121.300 -0.095 0.000 2.587 146 W HA 0.639 5.299 4.660 0.000 0.000 0.324 146 W C -0.466 176.065 176.519 0.019 0.000 1.040 146 W CA -0.662 56.656 57.345 -0.045 0.000 1.222 146 W CB 2.031 31.425 29.460 -0.109 0.000 1.381 146 W HN 0.222 nan 8.180 nan 0.000 0.483 147 V N -0.522 119.554 119.914 0.269 0.000 2.962 147 V HA 0.529 4.649 4.120 0.000 0.000 0.313 147 V C -0.055 176.155 176.094 0.193 0.000 1.099 147 V CA -0.824 61.619 62.300 0.237 0.000 0.971 147 V CB 2.523 34.471 31.823 0.208 0.000 1.028 147 V HN 0.515 nan 8.190 nan 0.000 0.430 148 D N 1.534 122.032 120.400 0.163 0.000 2.305 148 D HA 0.133 4.773 4.640 0.000 0.000 0.206 148 D C 0.828 177.197 176.300 0.115 0.000 0.974 148 D CA 1.505 55.579 54.000 0.123 0.000 0.871 148 D CB 0.598 41.447 40.800 0.083 0.000 0.947 148 D HN 0.885 nan 8.370 nan 0.000 0.516 149 S N -1.142 114.648 115.700 0.151 0.000 2.541 149 S HA 0.413 4.884 4.470 0.000 0.000 0.271 149 S C -0.439 174.272 174.600 0.184 0.000 1.133 149 S CA -0.897 57.399 58.200 0.161 0.000 0.876 149 S CB 2.019 65.318 63.200 0.165 0.000 1.105 149 S HN -0.174 nan 8.310 nan 0.000 0.470 150 T N 4.574 119.191 114.554 0.105 0.000 2.834 150 T HA 0.384 4.734 4.350 0.000 0.000 0.298 150 T C -2.133 172.439 174.700 -0.214 0.000 0.966 150 T CA -0.463 61.637 62.100 -0.001 0.000 1.141 150 T CB 0.021 68.911 68.868 0.037 0.000 0.905 150 T HN 0.533 nan 8.240 nan 0.000 0.535 151 P HA 0.303 nan 4.420 nan 0.000 0.274 151 P C -2.636 174.368 177.300 -0.493 0.000 1.246 151 P CA -1.673 60.742 63.100 -1.142 0.000 0.795 151 P CB -0.418 30.513 31.700 -1.281 0.000 1.006 152 P HA 0.256 nan 4.420 nan 0.000 0.272 152 P C -2.362 174.876 177.300 -0.103 0.000 1.240 152 P CA -1.185 61.824 63.100 -0.152 0.000 0.791 152 P CB -1.289 30.358 31.700 -0.087 0.000 0.978 153 P HA 0.130 nan 4.420 nan 0.000 0.269 153 P C 0.830 178.112 177.300 -0.029 0.000 1.209 153 P CA 0.981 64.067 63.100 -0.024 0.000 0.776 153 P CB 0.099 31.788 31.700 -0.018 0.000 0.876 154 G N 0.673 109.463 108.800 -0.017 0.000 2.176 154 G HA2 -0.214 3.746 3.960 0.000 0.000 0.253 154 G HA3 -0.214 3.746 3.960 0.000 0.000 0.253 154 G C 0.362 175.246 174.900 -0.028 0.000 0.979 154 G CA 0.057 45.144 45.100 -0.021 0.000 0.641 154 G HN 0.616 nan 8.290 nan 0.000 0.530 155 T N 1.875 116.409 114.554 -0.034 0.000 2.918 155 T HA 0.554 4.904 4.350 0.000 0.000 0.302 155 T C 0.639 175.341 174.700 0.003 0.000 1.045 155 T CA 0.199 62.258 62.100 -0.067 0.000 1.114 155 T CB 0.787 69.537 68.868 -0.196 0.000 0.965 155 T HN 0.488 nan 8.240 nan 0.000 0.540 156 R N 0.938 121.422 120.500 -0.027 0.000 2.795 156 R HA 0.687 5.027 4.340 0.000 0.000 0.275 156 R C -1.589 174.704 176.300 -0.011 0.000 0.981 156 R CA -0.959 55.140 56.100 -0.002 0.000 0.917 156 R CB 1.883 32.172 30.300 -0.019 0.000 1.202 156 R HN 0.332 nan 8.270 nan 0.000 0.469 157 V N 2.118 122.047 119.914 0.025 0.000 2.407 157 V HA 0.435 4.555 4.120 0.000 0.000 0.291 157 V C -0.087 176.044 176.094 0.062 0.000 1.018 157 V CA -0.790 61.538 62.300 0.047 0.000 0.842 157 V CB 1.540 33.440 31.823 0.129 0.000 0.996 157 V HN 0.615 nan 8.190 nan 0.000 0.426 158 R N 3.310 123.840 120.500 0.051 0.000 2.532 158 R HA 0.844 5.184 4.340 0.000 0.000 0.295 158 R C -0.570 175.776 176.300 0.077 0.000 0.968 158 R CA -0.333 55.798 56.100 0.051 0.000 0.916 158 R CB 1.774 32.084 30.300 0.017 0.000 1.124 158 R HN 0.814 nan 8.270 nan 0.000 0.463 159 A N 4.888 127.742 122.820 0.058 0.000 2.355 159 A HA 0.669 4.989 4.320 0.000 0.000 0.317 159 A C -1.047 176.510 177.584 -0.045 0.000 1.094 159 A CA -0.785 51.236 52.037 -0.028 0.000 0.764 159 A CB 1.550 20.444 19.000 -0.177 0.000 1.230 159 A HN 0.815 nan 8.150 nan 0.000 0.448 160 M N 2.219 121.773 119.600 -0.076 0.000 2.413 160 M HA 0.675 5.155 4.480 0.000 0.000 0.287 160 M C -1.394 174.838 176.300 -0.112 0.000 1.186 160 M CA -0.468 54.789 55.300 -0.071 0.000 0.927 160 M CB 2.019 34.592 32.600 -0.045 0.000 1.715 160 M HN 1.020 nan 8.290 nan 0.000 0.478 161 A N 4.473 127.221 122.820 -0.120 0.000 2.325 161 A HA 0.917 5.237 4.320 0.000 0.000 0.333 161 A C -0.980 176.484 177.584 -0.201 0.000 1.155 161 A CA -0.750 51.190 52.037 -0.161 0.000 0.814 161 A CB 0.785 19.702 19.000 -0.139 0.000 1.206 161 A HN 0.948 nan 8.150 nan 0.000 0.482 162 I N -2.198 118.240 120.570 -0.221 0.000 2.994 162 I HA 0.619 4.789 4.170 0.000 0.000 0.306 162 I C -1.412 174.556 176.117 -0.249 0.000 1.195 162 I CA -1.100 60.074 61.300 -0.211 0.000 1.001 162 I CB 1.568 39.517 38.000 -0.085 0.000 1.244 162 I HN 0.526 nan 8.210 nan 0.000 0.437 163 Y N 2.517 122.810 120.300 -0.012 0.000 2.425 163 Y HA 0.198 4.748 4.550 0.000 0.000 0.331 163 Y C 1.480 177.387 175.900 0.013 0.000 1.157 163 Y CA 0.009 58.111 58.100 0.003 0.000 1.372 163 Y CB 1.046 39.532 38.460 0.044 0.000 1.253 163 Y HN 0.658 nan 8.280 nan 0.000 0.536 164 K N 1.621 122.124 120.400 0.171 0.000 2.103 164 K HA -0.076 4.244 4.320 0.000 0.000 0.204 164 K C -0.164 176.498 176.600 0.105 0.000 1.052 164 K CA 0.764 57.108 56.287 0.095 0.000 0.945 164 K CB 0.140 32.673 32.500 0.056 0.000 0.722 164 K HN 0.737 nan 8.250 nan 0.000 0.443 165 Q N 0.867 120.755 119.800 0.147 0.000 2.313 165 Q HA 0.000 4.340 4.340 0.000 0.000 0.266 165 Q C 1.055 177.097 176.000 0.069 0.000 0.989 165 Q CA -0.014 55.852 55.803 0.105 0.000 0.890 165 Q CB 1.506 30.331 28.738 0.146 0.000 1.200 165 Q HN 0.303 nan 8.270 nan 0.000 0.396 166 S N 2.003 117.713 115.700 0.018 0.000 2.400 166 S HA -0.265 4.205 4.470 0.000 0.000 0.232 166 S C 1.594 176.162 174.600 -0.054 0.000 1.025 166 S CA 1.425 59.623 58.200 -0.004 0.000 0.993 166 S CB -0.173 63.020 63.200 -0.013 0.000 0.808 166 S HN 0.777 nan 8.310 nan 0.000 0.478 167 Q N 0.779 120.490 119.800 -0.148 0.000 2.364 167 Q HA -0.123 4.217 4.340 0.000 0.000 0.207 167 Q C 0.803 176.565 176.000 -0.398 0.000 0.970 167 Q CA 1.334 56.956 55.803 -0.302 0.000 0.888 167 Q CB -0.624 27.845 28.738 -0.448 0.000 0.951 167 Q HN 0.778 nan 8.270 nan 0.000 0.469 168 H N -0.910 118.140 119.070 -0.035 0.000 2.893 168 H HA 0.288 4.844 4.556 0.000 0.000 0.270 168 H C 1.386 176.754 175.328 0.065 0.000 1.095 168 H CA -0.130 55.876 56.048 -0.071 0.000 1.186 168 H CB 0.365 29.969 29.762 -0.264 0.000 1.562 168 H HN 0.181 nan 8.280 nan 0.000 0.536 169 M N 1.373 121.072 119.600 0.165 0.000 2.202 169 M HA -0.137 4.343 4.480 0.000 0.000 0.262 169 M C 1.969 178.348 176.300 0.133 0.000 1.063 169 M CA 1.811 57.206 55.300 0.158 0.000 1.097 169 M CB 0.056 32.708 32.600 0.086 0.000 1.382 169 M HN 0.183 nan 8.290 nan 0.000 0.413 170 T N -2.681 111.934 114.554 0.102 0.000 3.148 170 T HA 0.055 4.405 4.350 0.000 0.000 0.253 170 T C 0.515 175.278 174.700 0.105 0.000 1.134 170 T CA -0.138 62.013 62.100 0.084 0.000 1.051 170 T CB -0.304 68.597 68.868 0.055 0.000 0.959 170 T HN 0.479 nan 8.240 nan 0.000 0.525 171 E N 1.434 121.732 120.200 0.163 0.000 2.259 171 E HA 0.368 4.718 4.350 0.000 0.000 0.281 171 E C -0.726 175.995 176.600 0.203 0.000 1.027 171 E CA -0.663 55.842 56.400 0.174 0.000 0.838 171 E CB 1.132 30.934 29.700 0.170 0.000 1.066 171 E HN 0.086 nan 8.360 nan 0.000 0.401 172 V N 4.832 124.801 119.914 0.093 0.000 2.572 172 V HA 0.005 4.125 4.120 0.000 0.000 0.291 172 V C 0.137 176.218 176.094 -0.022 0.000 1.039 172 V CA -0.338 61.952 62.300 -0.017 0.000 1.055 172 V CB 1.201 32.965 31.823 -0.099 0.000 0.969 172 V HN 0.489 nan 8.190 nan 0.000 0.482 173 V N 7.654 127.458 119.914 -0.184 0.000 2.455 173 V HA 0.453 4.573 4.120 0.000 0.000 0.273 173 V C 0.412 176.406 176.094 -0.166 0.000 1.045 173 V CA -0.142 62.000 62.300 -0.265 0.000 0.976 173 V CB 0.515 32.054 31.823 -0.473 0.000 0.993 173 V HN 1.065 nan 8.190 nan 0.000 0.475 174 R N 3.969 124.451 120.500 -0.030 0.000 2.781 174 R HA 0.639 4.979 4.340 0.000 0.000 0.269 174 R C -0.668 175.701 176.300 0.115 0.000 1.025 174 R CA -1.169 54.968 56.100 0.061 0.000 0.914 174 R CB 1.589 31.942 30.300 0.090 0.000 1.236 174 R HN 0.354 nan 8.270 nan 0.000 0.465 175 R N 0.615 121.206 120.500 0.152 0.000 2.679 175 R HA 0.085 4.426 4.340 0.000 0.000 0.268 175 R C 0.368 176.757 176.300 0.149 0.000 1.044 175 R CA 0.132 56.319 56.100 0.145 0.000 1.105 175 R CB 0.450 30.831 30.300 0.135 0.000 0.989 175 R HN 0.820 nan 8.270 nan 0.000 0.447 176 C N 2.192 121.598 119.300 0.176 0.000 2.656 176 C HA 0.231 4.691 4.460 0.000 0.000 0.391 176 C C -1.123 173.947 174.990 0.133 0.000 1.300 176 C CA -1.706 57.406 59.018 0.158 0.000 2.302 176 C CB 0.558 28.411 27.740 0.188 0.000 2.655 176 C HN 0.588 nan 8.230 nan 0.000 0.656 177 P HA -0.181 nan 4.420 nan 0.000 0.216 177 P C 1.483 178.830 177.300 0.080 0.000 1.150 177 P CA 2.230 65.379 63.100 0.082 0.000 0.843 177 P CB -0.274 31.468 31.700 0.069 0.000 0.787 178 H N -0.882 118.180 119.070 -0.013 0.000 2.267 178 H HA -0.167 4.389 4.556 0.000 0.000 0.297 178 H C 1.819 177.102 175.328 -0.074 0.000 1.080 178 H CA 2.051 58.050 56.048 -0.082 0.000 1.278 178 H CB -0.988 28.666 29.762 -0.180 0.000 1.365 178 H HN 0.255 nan 8.280 nan 0.000 0.489 179 H N -0.726 118.246 119.070 -0.163 0.000 2.495 179 H HA -0.018 4.538 4.556 0.000 0.000 0.287 179 H C 2.118 177.376 175.328 -0.117 0.000 1.033 179 H CA 0.811 56.734 56.048 -0.208 0.000 1.307 179 H CB 0.189 29.918 29.762 -0.054 0.000 1.401 179 H HN 0.596 nan 8.280 nan 0.000 0.555 180 E N 1.120 121.353 120.200 0.054 0.000 2.333 180 E HA -0.101 4.249 4.350 0.000 0.000 0.198 180 E C 0.289 176.885 176.600 -0.007 0.000 1.007 180 E CA 0.392 56.812 56.400 0.034 0.000 0.845 180 E CB 0.356 30.087 29.700 0.050 0.000 0.766 180 E HN 0.445 nan 8.360 nan 0.000 0.507 186 D N 2.797 123.161 120.400 -0.060 0.000 2.328 186 D HA 0.285 4.925 4.640 0.000 0.000 0.226 186 D C 1.588 177.856 176.300 -0.053 0.000 1.066 186 D CA 0.693 54.667 54.000 -0.043 0.000 0.861 186 D CB -0.281 40.503 40.800 -0.027 0.000 0.912 186 D HN 1.236 nan 8.370 nan 0.000 0.521 187 G N 0.190 108.944 108.800 -0.075 0.000 2.220 187 G HA2 -0.314 3.647 3.960 0.000 0.000 0.269 187 G HA3 -0.314 3.647 3.960 0.000 0.000 0.269 187 G C 0.859 175.702 174.900 -0.097 0.000 0.977 187 G CA 0.624 45.678 45.100 -0.076 0.000 0.634 187 G HN 0.366 nan 8.290 nan 0.000 0.539 188 L N -0.058 121.097 121.223 -0.113 0.000 2.388 188 L HA 0.524 4.865 4.340 0.000 0.000 0.209 188 L C 1.931 178.584 176.870 -0.362 0.000 1.061 188 L CA 1.440 56.209 54.840 -0.118 0.000 0.834 188 L CB -1.143 40.920 42.059 0.006 0.000 1.029 188 L HN 0.525 nan 8.230 nan 0.000 0.473 189 A N 0.969 123.465 122.820 -0.541 0.000 2.327 189 A HA 0.527 4.847 4.320 0.000 0.000 0.283 189 A C -2.205 174.955 177.584 -0.707 0.000 1.127 189 A CA -1.038 50.331 52.037 -1.112 0.000 0.810 189 A CB -0.150 18.343 19.000 -0.845 0.000 1.066 189 A HN -0.000 nan 8.150 nan 0.000 0.492 190 P HA 0.133 nan 4.420 nan 0.000 0.268 190 P C -1.808 175.307 177.300 -0.308 0.000 1.205 190 P CA -1.001 61.788 63.100 -0.518 0.000 0.771 190 P CB 0.356 31.609 31.700 -0.744 0.000 0.858 191 P HA -0.142 nan 4.420 nan 0.000 0.222 191 P C 0.743 178.041 177.300 -0.005 0.000 1.147 191 P CA 1.522 64.574 63.100 -0.079 0.000 0.790 191 P CB 0.221 31.888 31.700 -0.055 0.000 0.780 192 Q N -1.555 118.262 119.800 0.029 0.000 2.425 192 Q HA 0.022 4.362 4.340 0.000 0.000 0.204 192 Q C 0.579 176.713 176.000 0.223 0.000 0.933 192 Q CA 0.063 55.946 55.803 0.134 0.000 0.939 192 Q CB -0.131 28.715 28.738 0.180 0.000 1.044 192 Q HN 0.585 nan 8.270 nan 0.000 0.513 193 H N 0.741 119.777 119.070 -0.056 0.000 2.722 193 H HA -0.007 4.549 4.556 0.000 0.000 0.328 193 H C 0.925 176.299 175.328 0.077 0.000 1.067 193 H CA -0.479 55.591 56.048 0.037 0.000 1.447 193 H CB 1.598 31.346 29.762 -0.022 0.000 1.469 193 H HN 0.091 nan 8.280 nan 0.000 0.544 194 L N 4.963 126.293 121.223 0.178 0.000 2.044 194 L HA 0.048 4.388 4.340 0.000 0.000 0.205 194 L C 0.493 177.403 176.870 0.067 0.000 1.075 194 L CA 1.543 56.449 54.840 0.110 0.000 0.747 194 L CB 0.180 42.292 42.059 0.088 0.000 0.903 194 L HN 0.483 nan 8.230 nan 0.000 0.435 195 I N 1.013 121.616 120.570 0.054 0.000 2.331 195 I HA 0.276 4.446 4.170 0.000 0.000 0.292 195 I C -0.020 176.195 176.117 0.163 0.000 0.998 195 I CA -0.310 60.957 61.300 -0.055 0.000 1.267 195 I CB 0.887 38.797 38.000 -0.150 0.000 1.386 195 I HN 0.122 nan 8.210 nan 0.000 0.476 196 R N 4.338 124.916 120.500 0.131 0.000 2.854 196 R HA 0.726 5.067 4.340 0.000 0.000 0.271 196 R C -1.229 175.210 176.300 0.232 0.000 0.996 196 R CA -0.987 55.278 56.100 0.275 0.000 0.961 196 R CB 2.765 33.157 30.300 0.154 0.000 1.182 196 R HN 0.305 nan 8.270 nan 0.000 0.479 197 V N 1.608 121.645 119.914 0.206 0.000 2.398 197 V HA 0.195 4.315 4.120 0.000 0.000 0.286 197 V C 0.007 176.120 176.094 0.031 0.000 1.026 197 V CA -0.476 61.832 62.300 0.014 0.000 0.868 197 V CB 1.433 33.196 31.823 -0.100 0.000 0.982 197 V HN 0.703 nan 8.190 nan 0.000 0.443 198 E N 3.428 123.628 120.200 0.001 0.000 2.231 198 E HA 0.522 4.872 4.350 0.000 0.000 0.277 198 E C 0.866 177.472 176.600 0.010 0.000 0.999 198 E CA 0.224 56.646 56.400 0.035 0.000 0.827 198 E CB 1.397 31.140 29.700 0.072 0.000 1.101 198 E HN 0.980 nan 8.360 nan 0.000 0.393 199 G N 3.681 112.487 108.800 0.009 0.000 2.221 199 G HA2 -0.263 3.698 3.960 0.000 0.000 0.265 199 G HA3 -0.263 3.698 3.960 0.000 0.000 0.265 199 G C -0.261 174.600 174.900 -0.066 0.000 1.041 199 G CA 0.522 45.609 45.100 -0.021 0.000 0.807 199 G HN 0.529 nan 8.290 nan 0.000 0.502 200 N N -0.390 118.277 118.700 -0.056 0.000 2.621 200 N HA 0.282 5.022 4.740 0.000 0.000 0.271 200 N C 1.203 176.689 175.510 -0.040 0.000 1.181 200 N CA -0.668 52.339 53.050 -0.073 0.000 0.805 200 N CB 0.793 39.212 38.487 -0.113 0.000 1.351 200 N HN 0.021 nan 8.380 nan 0.000 0.539 201 L N 2.002 123.205 121.223 -0.033 0.000 2.450 201 L HA -0.017 4.323 4.340 0.000 0.000 0.224 201 L C 1.592 178.452 176.870 -0.016 0.000 1.149 201 L CA 0.913 55.744 54.840 -0.015 0.000 0.816 201 L CB 0.074 42.122 42.059 -0.019 0.000 0.932 201 L HN 0.332 nan 8.230 nan 0.000 0.449 202 R N -0.026 120.452 120.500 -0.038 0.000 2.310 202 R HA 0.200 4.540 4.340 0.000 0.000 0.202 202 R C 0.851 177.119 176.300 -0.053 0.000 0.933 202 R CA -0.010 56.064 56.100 -0.042 0.000 1.054 202 R CB -0.050 30.216 30.300 -0.056 0.000 0.985 202 R HN 0.138 nan 8.270 nan 0.000 0.489 203 A N 2.363 125.148 122.820 -0.058 0.000 2.498 203 A HA 0.006 4.326 4.320 0.000 0.000 0.239 203 A C -0.070 177.441 177.584 -0.122 0.000 1.068 203 A CA 0.037 51.995 52.037 -0.131 0.000 0.766 203 A CB 0.177 19.081 19.000 -0.160 0.000 1.003 203 A HN 0.304 nan 8.150 nan 0.000 0.497 204 E N 1.920 121.991 120.200 -0.215 0.000 2.210 204 E HA 0.531 4.881 4.350 0.000 0.000 0.266 204 E C -1.848 174.608 176.600 -0.240 0.000 0.883 204 E CA -0.451 55.880 56.400 -0.115 0.000 0.761 204 E CB 0.897 30.561 29.700 -0.059 0.000 1.156 204 E HN 0.619 nan 8.360 nan 0.000 0.412 205 Y N 2.921 123.210 120.300 -0.018 0.000 2.360 205 Y HA 0.453 5.003 4.550 0.000 0.000 0.337 205 Y C -0.307 175.614 175.900 0.034 0.000 1.039 205 Y CA -0.952 57.144 58.100 -0.006 0.000 1.109 205 Y CB 1.651 39.993 38.460 -0.197 0.000 1.201 205 Y HN 0.466 nan 8.280 nan 0.000 0.458 206 L N 3.350 124.740 121.223 0.279 0.000 2.386 206 L HA 0.578 4.918 4.340 0.000 0.000 0.271 206 L C -1.535 175.506 176.870 0.285 0.000 0.993 206 L CA -0.561 54.404 54.840 0.208 0.000 0.819 206 L CB 1.613 43.744 42.059 0.120 0.000 1.294 206 L HN 0.505 nan 8.230 nan 0.000 0.414 207 D N 3.377 123.908 120.400 0.217 0.000 2.392 207 D HA 0.204 4.844 4.640 0.000 0.000 0.228 207 D C -0.861 175.520 176.300 0.135 0.000 1.074 207 D CA -0.067 54.087 54.000 0.256 0.000 0.838 207 D CB 1.316 42.255 40.800 0.231 0.000 1.067 207 D HN 0.490 nan 8.370 nan 0.000 0.511 208 D N 2.033 122.489 120.400 0.093 0.000 2.401 208 D HA -0.039 4.601 4.640 0.000 0.000 0.254 208 D C 1.224 177.428 176.300 -0.161 0.000 1.192 208 D CA -0.113 53.870 54.000 -0.028 0.000 0.885 208 D CB 0.863 41.634 40.800 -0.048 0.000 1.147 208 D HN 0.130 nan 8.370 nan 0.000 0.478 209 R N 3.265 123.674 120.500 -0.153 0.000 2.200 209 R HA -0.142 4.199 4.340 0.000 0.000 0.234 209 R C 0.796 176.812 176.300 -0.474 0.000 1.127 209 R CA 1.226 57.193 56.100 -0.222 0.000 0.989 209 R CB -0.063 30.173 30.300 -0.107 0.000 0.869 209 R HN 0.593 nan 8.270 nan 0.000 0.459 210 N N -1.975 116.454 118.700 -0.452 0.000 2.460 210 N HA -0.055 4.686 4.740 0.000 0.000 0.193 210 N C 1.231 176.400 175.510 -0.568 0.000 1.080 210 N CA 0.767 53.519 53.050 -0.496 0.000 0.869 210 N CB 0.467 38.823 38.487 -0.217 0.000 1.201 210 N HN 0.145 nan 8.380 nan 0.000 0.457 211 T N -2.556 111.766 114.554 -0.386 0.000 3.044 211 T HA 0.155 4.505 4.350 0.000 0.000 0.250 211 T C 0.353 175.049 174.700 -0.005 0.000 1.081 211 T CA -0.054 61.960 62.100 -0.144 0.000 1.040 211 T CB -0.317 68.522 68.868 -0.048 0.000 0.962 211 T HN 0.145 nan 8.240 nan 0.000 0.506 212 F N 0.362 120.328 119.950 0.026 0.000 2.871 212 F HA -0.188 4.340 4.527 0.000 0.000 0.326 212 F C 0.693 176.490 175.800 -0.004 0.000 0.675 212 F CA 0.046 58.068 58.000 0.036 0.000 1.188 212 F CB -1.821 37.190 39.000 0.018 0.000 1.567 212 F HN 0.211 nan 8.300 nan 0.000 0.325 213 R N 0.778 121.326 120.500 0.080 0.000 2.539 213 R HA 0.353 4.693 4.340 0.000 0.000 0.275 213 R C 0.132 176.478 176.300 0.076 0.000 1.077 213 R CA -0.187 55.904 56.100 -0.014 0.000 1.097 213 R CB 0.301 30.592 30.300 -0.016 0.000 1.018 213 R HN 0.443 nan 8.270 nan 0.000 0.483 214 H N -0.270 118.728 119.070 -0.119 0.000 2.463 214 H HA 0.339 4.895 4.556 0.000 0.000 0.332 214 H C 0.045 175.268 175.328 -0.174 0.000 1.127 214 H CA -0.642 55.229 56.048 -0.294 0.000 1.238 214 H CB 1.665 30.928 29.762 -0.832 0.000 1.478 214 H HN 0.685 nan 8.280 nan 0.000 0.499 215 S N 1.535 117.301 115.700 0.109 0.000 2.596 215 S HA 0.492 4.962 4.470 0.000 0.000 0.270 215 S C -1.415 173.273 174.600 0.146 0.000 1.155 215 S CA -0.924 57.331 58.200 0.092 0.000 0.827 215 S CB 1.912 65.140 63.200 0.047 0.000 1.130 215 S HN 0.426 nan 8.310 nan 0.000 0.467 216 V N 0.987 120.918 119.914 0.028 0.000 2.638 216 V HA 0.879 4.999 4.120 0.000 0.000 0.306 216 V C -1.152 174.872 176.094 -0.117 0.000 1.052 216 V CA -0.480 61.701 62.300 -0.198 0.000 0.885 216 V CB 1.461 33.069 31.823 -0.358 0.000 0.999 216 V HN 1.174 nan 8.190 nan 0.000 0.424 217 V N 7.438 127.250 119.914 -0.170 0.000 2.735 217 V HA 0.888 5.008 4.120 0.000 0.000 0.310 217 V C -0.760 175.273 176.094 -0.101 0.000 1.061 217 V CA 0.195 62.448 62.300 -0.079 0.000 0.913 217 V CB 2.246 34.041 31.823 -0.047 0.000 1.005 217 V HN 1.301 nan 8.190 nan 0.000 0.428 218 V N 3.653 123.533 119.914 -0.057 0.000 3.040 218 V HA 0.802 4.922 4.120 0.000 0.000 0.312 218 V C -2.908 173.161 176.094 -0.041 0.000 1.115 218 V CA -2.817 59.441 62.300 -0.070 0.000 0.998 218 V CB 1.819 33.584 31.823 -0.097 0.000 1.042 218 V HN 0.735 nan 8.190 nan 0.000 0.433 219 P HA 0.194 nan 4.420 nan 0.000 0.271 219 P C -1.234 176.046 177.300 -0.033 0.000 1.216 219 P CA 0.222 63.302 63.100 -0.033 0.000 0.771 219 P CB 0.010 31.677 31.700 -0.055 0.000 0.864 220 Y N 3.145 123.393 120.300 -0.087 0.000 2.442 220 Y HA 0.150 4.700 4.550 0.000 0.000 0.330 220 Y C 0.158 176.002 175.900 -0.093 0.000 1.129 220 Y CA 0.345 58.390 58.100 -0.091 0.000 1.365 220 Y CB 0.484 38.877 38.460 -0.112 0.000 1.233 220 Y HN 0.388 nan 8.280 nan 0.000 0.529 221 E N 8.489 128.129 120.200 -0.935 0.000 2.222 221 E HA 0.334 4.685 4.350 0.000 0.000 0.267 221 E C -2.564 173.460 176.600 -0.960 0.000 0.884 221 E CA -2.429 53.559 56.400 -0.686 0.000 0.764 221 E CB 1.622 31.084 29.700 -0.398 0.000 1.169 221 E HN 0.473 nan 8.360 nan 0.000 0.413 222 P HA 0.146 nan 4.420 nan 0.000 0.272 222 P C -2.556 174.586 177.300 -0.264 0.000 1.240 222 P CA -1.420 61.502 63.100 -0.297 0.000 0.791 222 P CB -0.252 31.403 31.700 -0.075 0.000 0.978 223 P HA 0.044 nan 4.420 nan 0.000 0.268 223 P C 0.356 177.560 177.300 -0.160 0.000 1.208 223 P CA 0.438 63.418 63.100 -0.200 0.000 0.777 223 P CB 0.235 31.815 31.700 -0.200 0.000 0.875 224 E N 0.535 120.641 120.200 -0.157 0.000 2.416 224 E HA 0.065 4.415 4.350 0.000 0.000 0.254 224 E C 0.032 176.574 176.600 -0.097 0.000 1.241 224 E CA -0.445 55.881 56.400 -0.122 0.000 0.969 224 E CB 0.187 29.817 29.700 -0.117 0.000 0.999 224 E HN 0.119 nan 8.360 nan 0.000 0.481 225 V N 1.029 120.898 119.914 -0.076 0.000 2.625 225 V HA 0.005 4.126 4.120 0.000 0.000 0.305 225 V C 1.304 177.365 176.094 -0.056 0.000 1.055 225 V CA 1.550 63.816 62.300 -0.058 0.000 1.209 225 V CB -0.306 31.489 31.823 -0.047 0.000 0.877 225 V HN 0.906 nan 8.190 nan 0.000 0.489 226 G N 3.770 112.541 108.800 -0.048 0.000 2.366 226 G HA2 -0.208 3.752 3.960 0.000 0.000 0.299 226 G HA3 -0.208 3.752 3.960 0.000 0.000 0.299 226 G C 0.085 174.951 174.900 -0.058 0.000 1.020 226 G CA 0.614 45.689 45.100 -0.042 0.000 1.026 226 G HN 1.163 nan 8.290 nan 0.000 0.512 227 S N -1.370 114.279 115.700 -0.086 0.000 2.569 227 S HA 0.642 5.112 4.470 0.000 0.000 0.280 227 S C 0.246 174.740 174.600 -0.177 0.000 1.111 227 S CA -0.303 57.818 58.200 -0.130 0.000 0.887 227 S CB 1.481 64.587 63.200 -0.156 0.000 1.095 227 S HN 0.076 nan 8.310 nan 0.000 0.476 228 D N 1.059 121.294 120.400 -0.275 0.000 2.379 228 D HA 0.237 4.877 4.640 0.000 0.000 0.208 228 D C 0.483 176.322 176.300 -0.768 0.000 1.065 228 D CA 0.438 54.205 54.000 -0.388 0.000 0.848 228 D CB 0.103 40.727 40.800 -0.292 0.000 0.949 228 D HN 0.622 nan 8.370 nan 0.000 0.509 229 C N -1.970 116.876 119.300 -0.757 0.000 3.318 229 C HA 0.746 5.206 4.460 0.000 0.000 0.322 229 C C -0.272 174.438 174.990 -0.467 0.000 1.398 229 C CA -0.785 57.718 59.018 -0.858 0.000 1.339 229 C CB 1.463 28.264 27.740 -1.565 0.000 1.668 229 C HN -0.043 nan 8.230 nan 0.000 0.462 230 T N 2.039 116.380 114.554 -0.354 0.000 2.771 230 T HA 0.617 4.967 4.350 0.000 0.000 0.281 230 T C -0.110 174.460 174.700 -0.217 0.000 0.982 230 T CA 0.136 62.077 62.100 -0.265 0.000 0.978 230 T CB 1.245 69.960 68.868 -0.256 0.000 0.930 230 T HN 0.857 nan 8.240 nan 0.000 0.447 231 T N 4.147 118.573 114.554 -0.213 0.000 2.794 231 T HA 0.600 4.951 4.350 0.000 0.000 0.280 231 T C -0.044 174.526 174.700 -0.216 0.000 0.987 231 T CA -0.459 61.539 62.100 -0.170 0.000 0.993 231 T CB 0.496 69.285 68.868 -0.132 0.000 0.939 231 T HN 0.402 nan 8.240 nan 0.000 0.449 232 I N 2.389 122.860 120.570 -0.163 0.000 2.474 232 I HA 0.332 4.502 4.170 0.000 0.000 0.294 232 I C -0.016 175.981 176.117 -0.200 0.000 1.005 232 I CA -0.891 60.232 61.300 -0.295 0.000 1.113 232 I CB 1.710 39.478 38.000 -0.387 0.000 1.289 232 I HN 0.620 nan 8.210 nan 0.000 0.436 233 H N 5.415 124.293 119.070 -0.319 0.000 2.556 233 H HA 0.360 4.916 4.556 0.000 0.000 0.310 233 H C -1.271 173.892 175.328 -0.274 0.000 1.057 233 H CA -0.582 55.353 56.048 -0.189 0.000 1.264 233 H CB 0.958 30.659 29.762 -0.102 0.000 1.404 233 H HN 0.383 nan 8.280 nan 0.000 0.462 234 Y N 1.627 122.010 120.300 0.138 0.000 2.496 234 Y HA 0.247 4.797 4.550 0.000 0.000 0.331 234 Y C 0.264 176.153 175.900 -0.017 0.000 1.140 234 Y CA -0.734 57.377 58.100 0.020 0.000 1.166 234 Y CB 1.374 39.823 38.460 -0.019 0.000 1.249 234 Y HN 0.591 nan 8.280 nan 0.000 0.479 235 N N 0.635 119.374 118.700 0.065 0.000 2.295 235 N HA 0.341 5.081 4.740 0.000 0.000 0.293 235 N C -2.032 173.395 175.510 -0.139 0.000 1.040 235 N CA -0.794 52.271 53.050 0.025 0.000 0.840 235 N CB 1.627 40.132 38.487 0.031 0.000 1.468 235 N HN 0.422 nan 8.380 nan 0.000 0.478 236 Y N 1.701 122.037 120.300 0.060 0.000 2.328 236 Y HA 0.270 4.820 4.550 0.000 0.000 0.337 236 Y C 0.815 176.668 175.900 -0.079 0.000 1.008 236 Y CA -0.762 57.343 58.100 0.009 0.000 1.129 236 Y CB 1.210 39.672 38.460 0.003 0.000 1.185 236 Y HN 0.441 nan 8.280 nan 0.000 0.476 237 M N 2.007 121.617 119.600 0.018 0.000 2.453 237 M HA 0.194 4.674 4.480 0.000 0.000 0.239 237 M C -0.610 175.528 176.300 -0.270 0.000 1.151 237 M CA 0.182 55.410 55.300 -0.119 0.000 0.989 237 M CB -0.818 31.744 32.600 -0.063 0.000 1.548 237 M HN 0.502 nan 8.290 nan 0.000 0.479 238 C N -0.579 118.606 119.300 -0.191 0.000 2.985 238 C HA 0.558 5.018 4.460 0.000 0.000 0.314 238 C C -0.438 174.487 174.990 -0.108 0.000 1.215 238 C CA -1.012 57.909 59.018 -0.162 0.000 1.414 238 C CB 1.627 29.414 27.740 0.079 0.000 1.842 238 C HN 0.391 nan 8.230 nan 0.000 0.477 239 Y N 1.114 121.461 120.300 0.078 0.000 2.300 239 Y HA 0.165 4.716 4.550 0.000 0.000 0.328 239 Y C 1.778 177.719 175.900 0.068 0.000 1.270 239 Y CA 0.418 58.564 58.100 0.077 0.000 1.352 239 Y CB 0.797 39.325 38.460 0.113 0.000 1.286 239 Y HN 0.739 nan 8.280 nan 0.000 0.536 240 S N 0.097 115.933 115.700 0.226 0.000 2.419 240 S HA -0.176 4.294 4.470 0.000 0.000 0.233 240 S C 1.823 176.500 174.600 0.129 0.000 1.016 240 S CA 1.531 59.804 58.200 0.123 0.000 0.974 240 S CB -0.390 62.849 63.200 0.064 0.000 0.786 240 S HN 0.763 nan 8.310 nan 0.000 0.492 241 S N -0.322 115.469 115.700 0.152 0.000 2.593 241 S HA 0.095 4.565 4.470 0.000 0.000 0.217 241 S C 0.629 175.301 174.600 0.119 0.000 0.966 241 S CA -0.346 57.911 58.200 0.095 0.000 0.914 241 S CB -0.823 62.396 63.200 0.032 0.000 0.776 241 S HN 0.380 nan 8.310 nan 0.000 0.523 242 C N 3.160 122.582 119.300 0.203 0.000 2.551 242 C HA 0.136 4.596 4.460 0.000 0.000 0.400 242 C C 2.080 177.141 174.990 0.119 0.000 1.460 242 C CA -0.051 59.090 59.018 0.205 0.000 1.447 242 C CB -1.869 26.047 27.740 0.293 0.000 2.401 242 C HN 0.643 nan 8.230 nan 0.000 0.623 243 M N 2.880 122.524 119.600 0.073 0.000 2.202 243 M HA -0.107 4.373 4.480 0.000 0.000 0.262 243 M C 2.264 178.589 176.300 0.041 0.000 1.063 243 M CA 2.116 57.438 55.300 0.036 0.000 1.097 243 M CB -0.393 32.214 32.600 0.011 0.000 1.382 243 M HN 0.955 nan 8.290 nan 0.000 0.413 244 G N -0.818 108.022 108.800 0.066 0.000 2.679 244 G HA2 -0.045 3.915 3.960 0.000 0.000 0.212 244 G HA3 -0.045 3.915 3.960 0.000 0.000 0.212 244 G C 1.104 176.056 174.900 0.087 0.000 1.137 244 G CA 0.970 46.112 45.100 0.071 0.000 0.787 244 G HN 0.565 nan 8.290 nan 0.000 0.534 245 S N -0.797 114.967 115.700 0.108 0.000 3.756 245 S HA 0.270 4.740 4.470 0.000 0.000 0.183 245 S C 1.686 176.373 174.600 0.145 0.000 1.093 245 S CA 0.259 58.540 58.200 0.135 0.000 1.303 245 S CB -0.028 63.269 63.200 0.162 0.000 1.593 245 S HN -0.083 nan 8.310 nan 0.000 0.841 246 M N 2.342 122.057 119.600 0.192 0.000 2.108 246 M HA 0.101 4.581 4.480 0.000 0.000 0.257 246 M C 0.875 177.212 176.300 0.062 0.000 1.071 246 M CA 1.737 57.172 55.300 0.225 0.000 1.093 246 M CB -1.417 31.295 32.600 0.187 0.000 1.345 246 M HN 0.755 nan 8.290 nan 0.000 0.403 247 N N 0.798 119.531 118.700 0.055 0.000 2.725 247 N HA -0.255 4.485 4.740 0.000 0.000 0.251 247 N C -0.508 174.995 175.510 -0.011 0.000 1.031 247 N CA 1.136 54.191 53.050 0.008 0.000 0.720 247 N CB -0.702 37.762 38.487 -0.038 0.000 0.930 247 N HN 0.565 nan 8.380 nan 0.000 0.543 248 R N -3.042 117.472 120.500 0.023 0.000 3.954 248 R HA -0.245 4.096 4.340 0.000 0.000 0.422 248 R C -0.473 175.831 176.300 0.006 0.000 1.091 248 R CA 1.437 57.548 56.100 0.017 0.000 1.168 248 R CB -1.404 28.900 30.300 0.007 0.000 1.752 248 R HN 0.506 nan 8.270 nan 0.000 0.547 249 R N 2.133 122.627 120.500 -0.010 0.000 2.298 249 R HA 0.202 4.543 4.340 0.000 0.000 0.310 249 R C -2.008 174.356 176.300 0.105 0.000 1.068 249 R CA -1.567 54.523 56.100 -0.017 0.000 0.957 249 R CB 0.553 30.699 30.300 -0.256 0.000 1.003 249 R HN -0.038 nan 8.270 nan 0.000 0.454 250 P HA 0.032 nan 4.420 nan 0.000 0.268 250 P C -0.449 176.906 177.300 0.091 0.000 1.205 250 P CA 0.206 63.340 63.100 0.057 0.000 0.771 250 P CB 0.618 32.334 31.700 0.026 0.000 0.858 251 I N -0.548 120.011 120.570 -0.019 0.000 2.892 251 I HA 0.608 4.778 4.170 0.000 0.000 0.306 251 I C -0.931 175.098 176.117 -0.147 0.000 1.078 251 I CA -1.595 59.644 61.300 -0.102 0.000 1.032 251 I CB 2.078 39.955 38.000 -0.205 0.000 1.229 251 I HN 0.093 nan 8.210 nan 0.000 0.435 252 L N 2.321 123.441 121.223 -0.171 0.000 2.354 252 L HA 0.593 4.933 4.340 0.000 0.000 0.269 252 L C -0.399 176.290 176.870 -0.302 0.000 1.005 252 L CA -0.634 54.075 54.840 -0.218 0.000 0.819 252 L CB 2.289 44.264 42.059 -0.139 0.000 1.311 252 L HN 0.655 nan 8.230 nan 0.000 0.423 253 T N 2.970 117.199 114.554 -0.541 0.000 2.794 253 T HA 0.599 4.950 4.350 0.000 0.000 0.280 253 T C -0.200 174.224 174.700 -0.461 0.000 0.987 253 T CA -0.241 61.518 62.100 -0.568 0.000 0.993 253 T CB 1.068 69.380 68.868 -0.926 0.000 0.939 253 T HN 0.251 nan 8.240 nan 0.000 0.449 254 I N 4.312 124.754 120.570 -0.214 0.000 2.354 254 I HA 0.415 4.585 4.170 0.000 0.000 0.292 254 I C -0.479 175.646 176.117 0.014 0.000 0.989 254 I CA -0.884 60.378 61.300 -0.062 0.000 1.188 254 I CB 1.286 39.270 38.000 -0.025 0.000 1.342 254 I HN 0.328 nan 8.210 nan 0.000 0.457 255 I N 5.540 126.199 120.570 0.147 0.000 2.362 255 I HA 0.349 4.519 4.170 0.000 0.000 0.289 255 I C 0.228 176.500 176.117 0.260 0.000 0.994 255 I CA -0.318 61.124 61.300 0.237 0.000 1.158 255 I CB 1.566 39.811 38.000 0.408 0.000 1.315 255 I HN 0.558 nan 8.210 nan 0.000 0.451 256 T N 4.056 118.683 114.554 0.121 0.000 2.863 256 T HA 0.677 5.027 4.350 0.000 0.000 0.285 256 T C -0.716 173.886 174.700 -0.163 0.000 1.009 256 T CA -0.774 61.331 62.100 0.008 0.000 0.989 256 T CB 2.351 71.230 68.868 0.019 0.000 1.004 256 T HN 0.268 nan 8.240 nan 0.000 0.455 257 L N 2.792 123.779 121.223 -0.393 0.000 2.282 257 L HA 0.599 4.939 4.340 0.000 0.000 0.288 257 L C -0.133 176.607 176.870 -0.217 0.000 1.033 257 L CA -0.217 54.349 54.840 -0.455 0.000 0.807 257 L CB 0.835 42.377 42.059 -0.862 0.000 1.209 257 L HN 0.943 nan 8.230 nan 0.000 0.423 258 E N 1.957 122.070 120.200 -0.146 0.000 2.343 258 E HA 0.506 4.856 4.350 0.000 0.000 0.270 258 E C -1.467 175.087 176.600 -0.077 0.000 0.895 258 E CA -0.995 55.359 56.400 -0.077 0.000 0.767 258 E CB 1.681 31.354 29.700 -0.044 0.000 1.248 258 E HN 0.555 nan 8.360 nan 0.000 0.440 259 D N 0.774 121.147 120.400 -0.046 0.000 2.447 259 D HA -0.016 4.624 4.640 0.000 0.000 0.265 259 D C 1.123 177.402 176.300 -0.035 0.000 1.250 259 D CA -0.098 53.874 54.000 -0.047 0.000 1.046 259 D CB 0.644 41.432 40.800 -0.019 0.000 1.095 259 D HN 0.443 nan 8.370 nan 0.000 0.555 260 S N -1.041 114.641 115.700 -0.031 0.000 2.442 260 S HA -0.150 4.320 4.470 0.000 0.000 0.236 260 S C 1.483 176.073 174.600 -0.016 0.000 1.007 260 S CA 0.926 59.112 58.200 -0.023 0.000 0.965 260 S CB -0.612 62.576 63.200 -0.020 0.000 0.773 260 S HN 0.379 nan 8.310 nan 0.000 0.504 261 S N 0.281 115.974 115.700 -0.012 0.000 2.575 261 S HA 0.490 4.960 4.470 0.000 0.000 0.215 261 S C 1.422 176.017 174.600 -0.009 0.000 0.966 261 S CA 0.270 58.465 58.200 -0.009 0.000 0.911 261 S CB 0.224 63.422 63.200 -0.005 0.000 0.780 261 S HN 1.054 nan 8.310 nan 0.000 0.514 262 G N 2.115 110.908 108.800 -0.012 0.000 2.176 262 G HA2 -0.212 3.748 3.960 0.000 0.000 0.232 262 G HA3 -0.212 3.748 3.960 0.000 0.000 0.232 262 G C -0.209 174.686 174.900 -0.007 0.000 0.986 262 G CA -0.583 44.511 45.100 -0.011 0.000 0.643 262 G HN 0.437 nan 8.290 nan 0.000 0.522 263 N N 0.560 119.259 118.700 -0.001 0.000 2.492 263 N HA 0.301 5.041 4.740 0.000 0.000 0.262 263 N C 0.358 175.879 175.510 0.018 0.000 1.202 263 N CA -0.176 52.879 53.050 0.009 0.000 0.926 263 N CB 1.449 39.948 38.487 0.019 0.000 1.078 263 N HN 0.377 nan 8.380 nan 0.000 0.454 264 L N 3.066 124.305 121.223 0.027 0.000 2.462 264 L HA 0.040 4.380 4.340 0.000 0.000 0.272 264 L C 0.775 177.722 176.870 0.129 0.000 1.166 264 L CA 0.583 55.456 54.840 0.055 0.000 0.880 264 L CB 0.175 42.259 42.059 0.042 0.000 1.142 264 L HN 0.548 nan 8.230 nan 0.000 0.473 265 L N 4.545 125.831 121.223 0.104 0.000 2.609 265 L HA 0.520 4.860 4.340 0.000 0.000 0.230 265 L C 0.885 177.806 176.870 0.085 0.000 1.064 265 L CA 0.295 55.212 54.840 0.128 0.000 0.873 265 L CB 0.055 42.153 42.059 0.066 0.000 1.139 265 L HN 0.800 nan 8.230 nan 0.000 0.490 266 G N 0.151 108.988 108.800 0.061 0.000 2.489 266 G HA2 0.521 4.482 3.960 0.000 0.000 0.291 266 G HA3 0.521 4.482 3.960 0.000 0.000 0.291 266 G C -1.936 173.071 174.900 0.179 0.000 1.487 266 G CA -0.532 44.620 45.100 0.088 0.000 0.795 266 G HN -0.081 nan 8.290 nan 0.000 0.513 267 R N 0.372 121.132 120.500 0.433 0.000 2.594 267 R HA 0.577 4.917 4.340 0.000 0.000 0.265 267 R C -2.389 174.173 176.300 0.437 0.000 1.070 267 R CA -0.619 55.727 56.100 0.409 0.000 0.909 267 R CB 2.525 32.991 30.300 0.277 0.000 1.243 267 R HN 0.618 nan 8.270 nan 0.000 0.455 268 D N 0.360 121.003 120.400 0.406 0.000 2.596 268 D HA 0.554 5.194 4.640 0.000 0.000 0.262 268 D C -1.658 174.799 176.300 0.263 0.000 1.210 268 D CA 0.036 54.198 54.000 0.271 0.000 0.873 268 D CB 2.432 43.320 40.800 0.146 0.000 1.408 268 D HN 0.593 nan 8.370 nan 0.000 0.441 269 S N -0.407 115.451 115.700 0.264 0.000 2.615 269 S HA 0.869 5.339 4.470 0.000 0.000 0.269 269 S C -1.361 173.458 174.600 0.364 0.000 1.161 269 S CA -0.938 57.387 58.200 0.207 0.000 0.817 269 S CB 1.453 64.698 63.200 0.074 0.000 1.131 269 S HN 0.595 nan 8.310 nan 0.000 0.467 270 F N -1.423 118.605 119.950 0.129 0.000 2.678 270 F HA 0.757 5.284 4.527 0.000 0.000 0.308 270 F C -0.754 175.057 175.800 0.019 0.000 1.118 270 F CA -0.975 57.092 58.000 0.112 0.000 0.959 270 F CB 1.001 40.109 39.000 0.181 0.000 1.305 270 F HN 0.841 nan 8.300 nan 0.000 0.443 271 E N 1.179 121.440 120.200 0.101 0.000 2.349 271 E HA 0.580 4.930 4.350 0.000 0.000 0.265 271 E C -1.688 174.874 176.600 -0.063 0.000 1.064 271 E CA -0.815 55.549 56.400 -0.060 0.000 0.886 271 E CB 1.898 31.552 29.700 -0.076 0.000 1.036 271 E HN 0.727 nan 8.360 nan 0.000 0.413 272 V N 4.264 124.057 119.914 -0.202 0.000 2.686 272 V HA 0.465 4.585 4.120 0.000 0.000 0.306 272 V C -1.305 174.580 176.094 -0.348 0.000 1.065 272 V CA -0.674 61.452 62.300 -0.290 0.000 0.894 272 V CB 1.786 33.339 31.823 -0.449 0.000 1.004 272 V HN 0.754 nan 8.190 nan 0.000 0.424 273 R N 5.329 125.578 120.500 -0.420 0.000 2.409 273 R HA 0.710 5.050 4.340 0.000 0.000 0.313 273 R C -1.923 174.276 176.300 -0.169 0.000 0.953 273 R CA -0.462 55.458 56.100 -0.301 0.000 0.849 273 R CB 1.918 31.977 30.300 -0.401 0.000 1.171 273 R HN 0.581 nan 8.270 nan 0.000 0.458 274 V N 5.617 125.491 119.914 -0.067 0.000 2.364 274 V HA 0.372 4.492 4.120 0.000 0.000 0.272 274 V C 0.240 176.472 176.094 0.231 0.000 1.036 274 V CA -0.422 61.903 62.300 0.041 0.000 0.880 274 V CB 0.475 32.299 31.823 0.002 0.000 0.991 274 V HN 0.994 nan 8.190 nan 0.000 0.460 275 C N 2.612 122.073 119.300 0.268 0.000 3.323 275 C HA 0.890 5.350 4.460 0.000 0.000 0.324 275 C C 1.419 176.572 174.990 0.271 0.000 1.428 275 C CA -0.167 59.015 59.018 0.273 0.000 1.368 275 C CB 1.330 29.177 27.740 0.179 0.000 1.731 275 C HN 0.829 nan 8.230 nan 0.000 0.455 276 A N -0.707 122.199 122.820 0.142 0.000 1.929 276 A HA 0.167 4.487 4.320 0.000 0.000 0.216 276 A C 0.955 178.603 177.584 0.105 0.000 1.176 276 A CA 1.575 53.686 52.037 0.123 0.000 0.628 276 A CB -0.692 18.320 19.000 0.019 0.000 0.816 276 A HN 1.113 nan 8.150 nan 0.000 0.444 277 C N 0.458 119.808 119.300 0.084 0.000 2.816 277 C HA 0.370 4.830 4.460 0.000 0.000 0.255 277 C C -1.346 173.684 174.990 0.066 0.000 1.141 277 C CA -0.950 58.105 59.018 0.062 0.000 1.554 277 C CB 0.542 28.300 27.740 0.030 0.000 1.778 277 C HN 0.464 nan 8.230 nan 0.000 0.429 278 P HA -0.133 nan 4.420 nan 0.000 0.216 278 P C 1.631 178.902 177.300 -0.048 0.000 1.150 278 P CA 2.087 65.257 63.100 0.117 0.000 0.837 278 P CB 0.265 32.071 31.700 0.176 0.000 0.786 279 G N 0.438 109.214 108.800 -0.041 0.000 2.421 279 G HA2 -0.260 3.700 3.960 0.000 0.000 0.216 279 G HA3 -0.260 3.700 3.960 0.000 0.000 0.216 279 G C 1.934 176.749 174.900 -0.141 0.000 1.171 279 G CA 0.806 45.850 45.100 -0.094 0.000 0.775 279 G HN 0.259 nan 8.290 nan 0.000 0.543 280 R N 0.233 120.679 120.500 -0.089 0.000 2.075 280 R HA -0.073 4.267 4.340 0.000 0.000 0.232 280 R C 2.011 178.236 176.300 -0.124 0.000 1.126 280 R CA 1.698 57.746 56.100 -0.086 0.000 0.963 280 R CB -0.267 30.009 30.300 -0.041 0.000 0.858 280 R HN 0.187 nan 8.270 nan 0.000 0.435 281 D N -0.052 120.275 120.400 -0.121 0.000 2.144 281 D HA -0.165 4.475 4.640 0.000 0.000 0.200 281 D C 1.890 177.942 176.300 -0.413 0.000 0.978 281 D CA 1.015 54.946 54.000 -0.115 0.000 0.833 281 D CB -0.192 40.666 40.800 0.097 0.000 0.961 281 D HN 0.264 nan 8.370 nan 0.000 0.470 282 R N 0.734 120.704 120.500 -0.883 0.000 2.073 282 R HA -0.069 4.271 4.340 0.000 0.000 0.234 282 R C 2.291 178.285 176.300 -0.510 0.000 1.134 282 R CA 1.110 56.460 56.100 -1.250 0.000 0.952 282 R CB -0.019 29.609 30.300 -1.120 0.000 0.850 282 R HN 0.013 nan 8.270 nan 0.000 0.433 283 R N -0.417 119.888 120.500 -0.325 0.000 2.091 283 R HA -0.112 4.229 4.340 0.000 0.000 0.238 283 R C 1.867 178.085 176.300 -0.136 0.000 1.136 283 R CA 2.187 58.176 56.100 -0.184 0.000 0.959 283 R CB -0.255 29.968 30.300 -0.129 0.000 0.856 283 R HN 0.292 nan 8.270 nan 0.000 0.437 284 T N 0.515 114.992 114.554 -0.128 0.000 2.777 284 T HA -0.095 4.255 4.350 0.000 0.000 0.266 284 T C 1.393 176.061 174.700 -0.053 0.000 1.040 284 T CA 1.330 63.387 62.100 -0.072 0.000 1.141 284 T CB -0.089 68.749 68.868 -0.048 0.000 0.868 284 T HN 0.405 nan 8.240 nan 0.000 0.444 285 E N 0.777 120.941 120.200 -0.060 0.000 2.204 285 E HA -0.113 4.237 4.350 0.000 0.000 0.194 285 E C 2.142 178.734 176.600 -0.012 0.000 0.989 285 E CA 0.789 57.192 56.400 0.004 0.000 0.824 285 E CB -0.029 29.739 29.700 0.113 0.000 0.756 285 E HN 0.600 nan 8.360 nan 0.000 0.477 286 E N 0.664 120.829 120.200 -0.059 0.000 2.230 286 E HA -0.149 4.201 4.350 0.000 0.000 0.192 286 E C 2.033 178.610 176.600 -0.038 0.000 0.987 286 E CA 0.457 56.827 56.400 -0.050 0.000 0.841 286 E CB 0.059 29.711 29.700 -0.080 0.000 0.783 286 E HN 0.325 nan 8.360 nan 0.000 0.481 287 E N 1.477 121.654 120.200 -0.040 0.000 2.118 287 E HA -0.245 4.106 4.350 0.000 0.000 0.195 287 E C 1.046 177.635 176.600 -0.018 0.000 0.992 287 E CA 1.327 57.709 56.400 -0.029 0.000 0.804 287 E CB -0.269 29.414 29.700 -0.029 0.000 0.741 287 E HN 0.120 nan 8.360 nan 0.000 0.458 288 N N 0.376 119.068 118.700 -0.013 0.000 2.609 288 N HA 0.088 4.828 4.740 0.000 0.000 0.190 288 N C 0.028 175.535 175.510 -0.006 0.000 1.157 288 N CA 0.403 53.449 53.050 -0.006 0.000 0.918 288 N CB 0.019 38.507 38.487 0.001 0.000 0.978 288 N HN 0.200 nan 8.380 nan 0.000 0.448 289 L N 0.000 121.217 121.223 -0.010 0.000 2.949 289 L HA 0.000 4.340 4.340 0.000 0.000 0.249 289 L CA 0.000 54.834 54.840 -0.010 0.000 0.813 289 L CB 0.000 42.051 42.059 -0.014 0.000 0.961 289 L HN 0.000 nan 8.230 nan 0.000 0.502