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 1tsr_1_A DATA FIRST_RESID 94 DATA SEQUENCE SSSVPSQKTY QGSYGFRLGF LHSGTAKSVT CTYSPALNKM FCQLAKTCPV DATA SEQUENCE QLWVDSTPPP GTRVRAMAIY KQSQHMTEVV RRCPHHERCS DSDGLAPPQH DATA SEQUENCE LIRVEGNLRV EYLDDRNTFR HSVVVPYEPP EVGSDCTTIH YNYMCNSSCM DATA SEQUENCE GGMNRRPILT IITLEDSSGN LLGRNSFEVR VCACPGRDRR TEEENL 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 94 S HA 0.000 nan 4.470 nan 0.000 0.327 94 S C 0.000 174.591 174.600 -0.015 0.000 1.055 94 S CA 0.000 58.192 58.200 -0.013 0.000 1.107 94 S CB 0.000 63.192 63.200 -0.013 0.000 0.593 95 S N 2.425 118.116 115.700 -0.015 0.000 2.544 95 S HA 0.234 4.704 4.470 0.000 0.000 0.290 95 S C 0.461 175.051 174.600 -0.017 0.000 1.276 95 S CA -0.164 58.025 58.200 -0.017 0.000 1.075 95 S CB -0.200 62.990 63.200 -0.015 0.000 0.849 95 S HN 0.689 nan 8.310 nan 0.000 0.494 96 S N 3.262 118.949 115.700 -0.022 0.000 2.579 96 S HA 0.477 4.947 4.470 0.000 0.000 0.275 96 S C 0.090 174.679 174.600 -0.017 0.000 1.345 96 S CA -0.832 57.356 58.200 -0.020 0.000 1.031 96 S CB 0.571 63.755 63.200 -0.025 0.000 0.892 96 S HN 0.714 nan 8.310 nan 0.000 0.529 97 V N -2.268 117.640 119.914 -0.011 0.000 3.159 97 V HA 0.674 4.794 4.120 0.000 0.000 0.308 97 V C -3.004 173.088 176.094 -0.004 0.000 1.190 97 V CA -2.617 59.681 62.300 -0.004 0.000 1.037 97 V CB 0.266 32.093 31.823 0.007 0.000 1.060 97 V HN 0.685 nan 8.190 nan 0.000 0.437 98 P HA 0.307 nan 4.420 nan 0.000 0.268 98 P C -0.128 177.175 177.300 0.004 0.000 1.204 98 P CA 0.182 63.281 63.100 -0.001 0.000 0.768 98 P CB 0.332 32.029 31.700 -0.004 0.000 0.842 99 S N 1.870 117.574 115.700 0.007 0.000 2.562 99 S HA 0.099 4.569 4.470 0.000 0.000 0.281 99 S C 0.720 175.335 174.600 0.024 0.000 1.333 99 S CA -0.573 57.634 58.200 0.013 0.000 1.052 99 S CB 0.644 63.850 63.200 0.010 0.000 0.884 99 S HN 0.687 nan 8.310 nan 0.000 0.506 100 Q N 0.076 119.892 119.800 0.028 0.000 2.093 100 Q HA 0.181 4.521 4.340 0.000 0.000 0.217 100 Q C -0.739 175.294 176.000 0.055 0.000 0.785 100 Q CA -0.481 55.344 55.803 0.036 0.000 1.038 100 Q CB 0.311 29.061 28.738 0.020 0.000 1.190 100 Q HN 0.401 nan 8.270 nan 0.000 0.468 101 K N 1.982 122.417 120.400 0.057 0.000 2.270 101 K HA 0.238 4.558 4.320 0.000 0.000 0.276 101 K C -0.317 176.351 176.600 0.115 0.000 1.023 101 K CA -0.151 56.178 56.287 0.071 0.000 0.955 101 K CB 1.185 33.716 32.500 0.051 0.000 0.975 101 K HN 0.020 nan 8.250 nan 0.000 0.471 102 T N 2.912 117.537 114.554 0.119 0.000 2.853 102 T HA 0.012 4.362 4.350 0.000 0.000 0.298 102 T C -0.601 174.238 174.700 0.231 0.000 0.978 102 T CA 0.453 62.643 62.100 0.149 0.000 1.152 102 T CB -0.256 68.673 68.868 0.102 0.000 0.914 102 T HN 0.368 nan 8.240 nan 0.000 0.539 103 Y N 2.631 122.986 120.300 0.092 0.000 2.315 103 Y HA 0.271 4.821 4.550 0.000 0.000 0.324 103 Y C 0.766 176.755 175.900 0.148 0.000 1.062 103 Y CA -1.046 57.114 58.100 0.100 0.000 1.159 103 Y CB 1.020 39.538 38.460 0.096 0.000 1.145 103 Y HN 0.647 nan 8.280 nan 0.000 0.442 104 Q N 4.256 123.981 119.800 -0.125 0.000 2.230 104 Q HA 0.213 4.553 4.340 0.000 0.000 0.202 104 Q C 1.072 176.866 176.000 -0.343 0.000 0.963 104 Q CA 0.898 56.613 55.803 -0.146 0.000 0.866 104 Q CB 0.112 28.818 28.738 -0.053 0.000 0.931 104 Q HN 1.043 nan 8.270 nan 0.000 0.452 105 G N 0.313 108.562 108.800 -0.918 0.000 2.855 105 G HA2 -0.290 3.670 3.960 0.000 0.000 0.352 105 G HA3 -0.290 3.670 3.960 0.000 0.000 0.352 105 G C 0.403 175.094 174.900 -0.349 0.000 1.415 105 G CA -0.138 44.441 45.100 -0.868 0.000 0.871 105 G HN 0.238 nan 8.290 nan 0.000 0.543 106 S N -0.700 114.797 115.700 -0.339 0.000 2.442 106 S HA -0.071 4.399 4.470 0.000 0.000 0.236 106 S C 1.470 175.750 174.600 -0.532 0.000 1.007 106 S CA 2.215 60.140 58.200 -0.457 0.000 0.965 106 S CB -0.166 62.673 63.200 -0.601 0.000 0.773 106 S HN 0.563 nan 8.310 nan 0.000 0.504 107 Y N 1.104 121.358 120.300 -0.077 0.000 2.493 107 Y HA 0.411 4.961 4.550 0.000 0.000 0.275 107 Y C 1.580 177.479 175.900 -0.002 0.000 1.183 107 Y CA -0.647 57.423 58.100 -0.050 0.000 1.258 107 Y CB -0.604 37.797 38.460 -0.099 0.000 1.108 107 Y HN 0.246 nan 8.280 nan 0.000 0.521 108 G N 1.262 110.105 108.800 0.070 0.000 2.366 108 G HA2 -0.365 3.595 3.960 0.000 0.000 0.299 108 G HA3 -0.365 3.595 3.960 0.000 0.000 0.299 108 G C -0.133 174.864 174.900 0.161 0.000 1.020 108 G CA -0.078 45.069 45.100 0.079 0.000 1.026 108 G HN 0.383 nan 8.290 nan 0.000 0.512 109 F N 1.331 121.282 119.950 0.002 0.000 2.502 109 F HA 0.622 5.149 4.527 0.000 0.000 0.371 109 F C 0.753 176.583 175.800 0.051 0.000 1.083 109 F CA -0.695 57.320 58.000 0.025 0.000 1.174 109 F CB 0.425 39.415 39.000 -0.017 0.000 1.096 109 F HN 0.302 nan 8.300 nan 0.000 0.545 110 R N 5.662 126.016 120.500 -0.242 0.000 2.807 110 R HA 0.638 4.978 4.340 0.000 0.000 0.276 110 R C -1.403 174.710 176.300 -0.312 0.000 0.979 110 R CA -1.104 54.820 56.100 -0.294 0.000 0.928 110 R CB 2.061 32.314 30.300 -0.078 0.000 1.191 110 R HN 0.625 nan 8.270 nan 0.000 0.471 111 L N 0.734 121.777 121.223 -0.300 0.000 2.325 111 L HA 0.702 5.042 4.340 0.000 0.000 0.278 111 L C 0.339 177.043 176.870 -0.277 0.000 1.023 111 L CA -0.595 54.084 54.840 -0.267 0.000 0.811 111 L CB 2.041 43.915 42.059 -0.308 0.000 1.249 111 L HN 0.806 nan 8.230 nan 0.000 0.431 112 G N 1.188 109.799 108.800 -0.316 0.000 2.714 112 G HA2 0.787 4.747 3.960 0.000 0.000 0.292 112 G HA3 0.787 4.747 3.960 0.000 0.000 0.292 112 G C -1.630 172.780 174.900 -0.817 0.000 1.308 112 G CA -0.339 44.589 45.100 -0.288 0.000 0.964 112 G HN 0.323 nan 8.290 nan 0.000 0.484 113 F N -1.582 118.257 119.950 -0.185 0.000 2.662 113 F HA 0.513 5.040 4.527 0.000 0.000 0.312 113 F C -0.550 175.072 175.800 -0.296 0.000 1.113 113 F CA -0.895 56.931 58.000 -0.289 0.000 0.951 113 F CB 1.870 40.494 39.000 -0.627 0.000 1.344 113 F HN 0.248 nan 8.300 nan 0.000 0.462 114 L N 2.470 123.673 121.223 -0.034 0.000 2.349 114 L HA 0.281 4.621 4.340 0.000 0.000 0.275 114 L C 0.046 176.829 176.870 -0.146 0.000 1.115 114 L CA -0.453 54.270 54.840 -0.195 0.000 0.820 114 L CB 0.188 42.222 42.059 -0.043 0.000 1.135 114 L HN 0.402 nan 8.230 nan 0.000 0.445 115 H N 3.261 122.400 119.070 0.115 0.000 2.882 115 H HA 0.229 4.785 4.556 0.000 0.000 0.258 115 H C 0.729 176.103 175.328 0.077 0.000 1.579 115 H CA -0.185 55.925 56.048 0.105 0.000 1.340 115 H CB 0.047 29.860 29.762 0.086 0.000 1.645 115 H HN 0.560 nan 8.280 nan 0.000 0.541 116 S N 1.396 117.182 115.700 0.143 0.000 2.470 116 S HA 0.163 4.633 4.470 0.000 0.000 0.225 116 S C 1.429 176.074 174.600 0.074 0.000 1.006 116 S CA 0.308 58.562 58.200 0.091 0.000 0.934 116 S CB 0.307 63.551 63.200 0.074 0.000 0.778 116 S HN 1.004 nan 8.310 nan 0.000 0.517 117 G N 1.268 110.114 108.800 0.076 0.000 2.728 117 G HA2 -0.185 3.775 3.960 0.000 0.000 0.294 117 G HA3 -0.185 3.775 3.960 0.000 0.000 0.294 117 G C 0.175 175.079 174.900 0.007 0.000 1.342 117 G CA -0.089 45.033 45.100 0.036 0.000 0.866 117 G HN 0.661 nan 8.290 nan 0.000 0.534 118 T N -2.123 112.419 114.554 -0.019 0.000 3.200 118 T HA 0.735 5.085 4.350 0.000 0.000 0.284 118 T C 1.070 175.747 174.700 -0.037 0.000 1.009 118 T CA 1.340 63.410 62.100 -0.048 0.000 0.907 118 T CB 0.364 69.177 68.868 -0.090 0.000 1.120 118 T HN 2.241 nan 8.240 nan 0.000 0.534 119 A N 1.842 124.651 122.820 -0.017 0.000 2.492 119 A HA 0.357 4.677 4.320 0.000 0.000 0.236 119 A C 1.333 178.909 177.584 -0.013 0.000 1.078 119 A CA -0.246 51.783 52.037 -0.012 0.000 0.773 119 A CB 0.258 19.257 19.000 -0.002 0.000 1.023 119 A HN 0.356 nan 8.150 nan 0.000 0.504 120 K N 0.632 121.025 120.400 -0.011 0.000 2.360 120 K HA -0.082 4.238 4.320 0.000 0.000 0.201 120 K C 1.739 178.340 176.600 0.000 0.000 1.046 120 K CA 1.736 58.018 56.287 -0.009 0.000 0.945 120 K CB -0.107 32.388 32.500 -0.008 0.000 0.750 120 K HN 0.677 nan 8.250 nan 0.000 0.464 121 S N -0.426 115.276 115.700 0.004 0.000 2.558 121 S HA 0.074 4.544 4.470 0.000 0.000 0.217 121 S C 0.686 175.295 174.600 0.016 0.000 0.975 121 S CA -0.468 57.739 58.200 0.011 0.000 0.912 121 S CB -0.133 63.074 63.200 0.011 0.000 0.776 121 S HN -0.097 nan 8.310 nan 0.000 0.526 122 V N 2.653 122.576 119.914 0.015 0.000 2.673 122 V HA 0.056 4.176 4.120 0.000 0.000 0.303 122 V C 1.403 177.518 176.094 0.035 0.000 1.046 122 V CA 0.613 62.928 62.300 0.024 0.000 1.126 122 V CB 0.953 32.790 31.823 0.024 0.000 0.934 122 V HN 0.380 nan 8.190 nan 0.000 0.487 123 T N 2.370 116.950 114.554 0.043 0.000 3.014 123 T HA 0.126 4.476 4.350 0.000 0.000 0.250 123 T C 0.100 174.845 174.700 0.076 0.000 1.060 123 T CA 0.494 62.626 62.100 0.053 0.000 1.040 123 T CB 0.063 68.955 68.868 0.040 0.000 0.971 123 T HN 0.764 nan 8.240 nan 0.000 0.497 124 C N 1.158 120.507 119.300 0.081 0.000 2.947 124 C HA 0.639 5.099 4.460 0.000 0.000 0.401 124 C C -0.942 174.116 174.990 0.112 0.000 1.019 124 C CA -0.522 58.561 59.018 0.109 0.000 1.230 124 C CB 0.659 28.461 27.740 0.103 0.000 1.644 124 C HN 0.237 nan 8.230 nan 0.000 0.523 125 T N 4.382 119.026 114.554 0.149 0.000 2.952 125 T HA 0.610 4.960 4.350 0.000 0.000 0.305 125 T C -1.744 173.085 174.700 0.215 0.000 1.064 125 T CA -0.213 61.977 62.100 0.150 0.000 1.008 125 T CB 1.285 70.202 68.868 0.082 0.000 1.078 125 T HN 0.851 nan 8.240 nan 0.000 0.459 126 Y N 3.386 123.692 120.300 0.010 0.000 2.377 126 Y HA 0.661 5.211 4.550 0.000 0.000 0.339 126 Y C -0.090 175.794 175.900 -0.028 0.000 1.011 126 Y CA -0.669 57.370 58.100 -0.102 0.000 1.093 126 Y CB 1.739 39.954 38.460 -0.408 0.000 1.201 126 Y HN 0.553 nan 8.280 nan 0.000 0.455 127 S N 8.246 123.573 115.700 -0.621 0.000 2.423 127 S HA 0.352 4.823 4.470 0.000 0.000 0.317 127 S C -2.007 172.103 174.600 -0.817 0.000 1.065 127 S CA -1.741 56.172 58.200 -0.478 0.000 1.111 127 S CB 0.814 63.928 63.200 -0.143 0.000 0.968 127 S HN 0.663 nan 8.310 nan 0.000 0.474 128 P HA -0.073 nan 4.420 nan 0.000 0.217 128 P C 1.215 178.436 177.300 -0.131 0.000 1.148 128 P CA 1.305 64.299 63.100 -0.176 0.000 0.828 128 P CB 0.013 31.774 31.700 0.102 0.000 0.783 129 A N -1.500 121.246 122.820 -0.124 0.000 2.067 129 A HA -0.030 4.290 4.320 0.000 0.000 0.217 129 A C 1.892 179.432 177.584 -0.073 0.000 1.156 129 A CA 1.057 53.052 52.037 -0.070 0.000 0.683 129 A CB -0.974 17.995 19.000 -0.053 0.000 0.808 129 A HN 0.096 nan 8.150 nan 0.000 0.455 130 L N -0.806 120.342 121.223 -0.124 0.000 2.664 130 L HA 0.236 4.576 4.340 0.000 0.000 0.233 130 L C 0.862 177.661 176.870 -0.118 0.000 1.113 130 L CA 0.598 55.385 54.840 -0.088 0.000 0.896 130 L CB -1.129 40.902 42.059 -0.047 0.000 1.163 130 L HN 0.671 nan 8.230 nan 0.000 0.497 131 N N 0.707 119.284 118.700 -0.205 0.000 2.721 131 N HA -0.266 4.474 4.740 0.000 0.000 0.249 131 N C 0.169 175.605 175.510 -0.124 0.000 1.072 131 N CA 0.487 53.470 53.050 -0.112 0.000 0.710 131 N CB -0.376 38.171 38.487 0.099 0.000 0.993 131 N HN 0.306 nan 8.380 nan 0.000 0.547 132 K N 1.137 121.308 120.400 -0.381 0.000 2.397 132 K HA 0.390 4.710 4.320 0.000 0.000 0.253 132 K C -0.555 175.835 176.600 -0.350 0.000 0.932 132 K CA -0.714 55.397 56.287 -0.293 0.000 0.795 132 K CB 1.290 33.612 32.500 -0.298 0.000 1.159 132 K HN 0.226 nan 8.250 nan 0.000 0.424 133 M N 4.784 124.268 119.600 -0.193 0.000 2.264 133 M HA 0.397 4.877 4.480 0.000 0.000 0.352 133 M C -1.652 174.470 176.300 -0.296 0.000 1.173 133 M CA -0.466 54.774 55.300 -0.099 0.000 1.075 133 M CB 0.547 33.150 32.600 0.005 0.000 1.621 133 M HN 0.538 nan 8.290 nan 0.000 0.457 134 F N 4.526 124.449 119.950 -0.045 0.000 2.467 134 F HA 0.598 5.125 4.527 0.000 0.000 0.336 134 F C -0.050 175.740 175.800 -0.017 0.000 1.123 134 F CA -0.486 57.486 58.000 -0.045 0.000 0.964 134 F CB 1.440 40.414 39.000 -0.044 0.000 1.136 134 F HN 0.783 nan 8.300 nan 0.000 0.447 135 C N 0.863 120.227 119.300 0.106 0.000 3.291 135 C HA 0.717 5.177 4.460 0.000 0.000 0.316 135 C C -0.717 174.331 174.990 0.097 0.000 1.391 135 C CA -1.121 57.961 59.018 0.106 0.000 1.394 135 C CB 1.333 29.141 27.740 0.115 0.000 1.744 135 C HN 0.824 nan 8.230 nan 0.000 0.461 136 Q N 0.374 120.235 119.800 0.102 0.000 2.221 136 Q HA 0.505 4.845 4.340 0.000 0.000 0.242 136 Q C -0.549 175.509 176.000 0.097 0.000 0.940 136 Q CA -0.572 55.283 55.803 0.087 0.000 0.896 136 Q CB 1.442 30.224 28.738 0.074 0.000 1.226 136 Q HN 0.759 nan 8.270 nan 0.000 0.463 137 L N 1.844 123.113 121.223 0.076 0.000 2.513 137 L HA 0.064 4.404 4.340 0.000 0.000 0.272 137 L C 0.336 177.246 176.870 0.066 0.000 1.187 137 L CA 0.928 55.806 54.840 0.064 0.000 0.895 137 L CB 0.119 42.193 42.059 0.024 0.000 1.147 137 L HN 1.053 nan 8.230 nan 0.000 0.483 138 A N 3.025 125.892 122.820 0.079 0.000 3.172 138 A HA -0.187 4.133 4.320 0.000 0.000 0.263 138 A C 0.411 178.043 177.584 0.080 0.000 1.215 138 A CA 1.259 53.338 52.037 0.070 0.000 1.065 138 A CB -1.574 17.452 19.000 0.044 0.000 1.148 138 A HN 0.665 nan 8.150 nan 0.000 0.904 139 K N 0.322 120.780 120.400 0.097 0.000 2.106 139 K HA 0.513 4.833 4.320 0.000 0.000 0.246 139 K C 0.268 176.923 176.600 0.091 0.000 0.987 139 K CA -0.216 56.119 56.287 0.080 0.000 0.904 139 K CB 0.457 32.999 32.500 0.069 0.000 1.071 139 K HN 0.276 nan 8.250 nan 0.000 0.453 140 T N 1.064 115.643 114.554 0.042 0.000 2.902 140 T HA 0.025 4.375 4.350 0.000 0.000 0.301 140 T C -0.121 174.593 174.700 0.023 0.000 1.012 140 T CA 0.206 62.301 62.100 -0.008 0.000 1.151 140 T CB -0.182 68.597 68.868 -0.149 0.000 0.946 140 T HN 0.441 nan 8.240 nan 0.000 0.542 141 C N 7.439 126.789 119.300 0.084 0.000 2.534 141 C HA 0.405 4.865 4.460 0.000 0.000 0.309 141 C C -2.288 172.802 174.990 0.167 0.000 1.072 141 C CA -1.592 57.537 59.018 0.184 0.000 1.441 141 C CB 0.540 28.525 27.740 0.409 0.000 1.906 141 C HN 0.644 nan 8.230 nan 0.000 0.429 142 P HA 0.444 nan 4.420 nan 0.000 0.278 142 P C -0.869 176.528 177.300 0.163 0.000 1.238 142 P CA -0.010 63.154 63.100 0.108 0.000 0.794 142 P CB 1.283 32.995 31.700 0.021 0.000 0.955 143 V N 3.474 123.484 119.914 0.160 0.000 2.525 143 V HA 0.252 4.373 4.120 0.000 0.000 0.299 143 V C -0.125 175.945 176.094 -0.040 0.000 1.034 143 V CA -0.517 61.806 62.300 0.037 0.000 0.863 143 V CB 1.718 33.708 31.823 0.278 0.000 0.999 143 V HN 0.440 nan 8.190 nan 0.000 0.423 144 Q N 3.799 123.485 119.800 -0.189 0.000 2.278 144 Q HA 0.586 4.927 4.340 0.000 0.000 0.257 144 Q C -1.149 174.804 176.000 -0.079 0.000 0.928 144 Q CA -0.517 55.208 55.803 -0.130 0.000 0.932 144 Q CB 1.618 30.342 28.738 -0.023 0.000 1.221 144 Q HN 0.462 nan 8.270 nan 0.000 0.434 145 L N 3.122 124.292 121.223 -0.088 0.000 2.275 145 L HA 0.413 4.753 4.340 0.000 0.000 0.288 145 L C -1.034 175.748 176.870 -0.147 0.000 1.046 145 L CA -0.350 54.549 54.840 0.097 0.000 0.805 145 L CB 0.258 42.474 42.059 0.262 0.000 1.193 145 L HN 0.607 nan 8.230 nan 0.000 0.426 146 W N 3.720 125.081 121.300 0.101 0.000 2.529 146 W HA 0.731 5.391 4.660 0.000 0.000 0.321 146 W C -0.369 176.237 176.519 0.145 0.000 1.047 146 W CA -0.561 56.827 57.345 0.072 0.000 1.216 146 W CB 1.853 31.305 29.460 -0.013 0.000 1.357 146 W HN 0.171 nan 8.180 nan 0.000 0.489 147 V N 3.243 123.327 119.914 0.284 0.000 2.925 147 V HA 0.239 4.359 4.120 0.000 0.000 0.311 147 V C -0.320 175.895 176.094 0.201 0.000 1.104 147 V CA -0.415 62.023 62.300 0.230 0.000 0.954 147 V CB 2.538 34.442 31.823 0.135 0.000 1.022 147 V HN 0.539 nan 8.190 nan 0.000 0.427 148 D N 1.417 121.922 120.400 0.175 0.000 2.346 148 D HA 0.167 4.807 4.640 0.000 0.000 0.206 148 D C 0.375 176.748 176.300 0.122 0.000 1.001 148 D CA 0.958 55.041 54.000 0.139 0.000 0.871 148 D CB 0.657 41.518 40.800 0.102 0.000 0.943 148 D HN 0.647 nan 8.370 nan 0.000 0.518 149 S N -1.017 114.775 115.700 0.152 0.000 2.541 149 S HA 0.435 4.905 4.470 0.000 0.000 0.271 149 S C -0.291 174.409 174.600 0.168 0.000 1.133 149 S CA -0.959 57.338 58.200 0.162 0.000 0.876 149 S CB 1.705 65.016 63.200 0.184 0.000 1.105 149 S HN 0.002 nan 8.310 nan 0.000 0.470 150 T N 0.663 115.280 114.554 0.106 0.000 2.870 150 T HA 0.533 4.883 4.350 0.000 0.000 0.300 150 T C -2.554 172.046 174.700 -0.166 0.000 0.989 150 T CA -1.177 60.935 62.100 0.021 0.000 1.139 150 T CB -0.212 68.698 68.868 0.069 0.000 0.920 150 T HN 0.435 nan 8.240 nan 0.000 0.537 151 P HA 0.281 nan 4.420 nan 0.000 0.273 151 P C -2.267 174.778 177.300 -0.425 0.000 1.250 151 P CA -1.399 61.132 63.100 -0.948 0.000 0.793 151 P CB -0.669 30.381 31.700 -1.082 0.000 1.011 152 P HA 0.215 nan 4.420 nan 0.000 0.272 152 P C -2.484 174.759 177.300 -0.095 0.000 1.254 152 P CA -1.286 61.730 63.100 -0.140 0.000 0.795 152 P CB -1.367 30.281 31.700 -0.088 0.000 1.022 153 P HA 0.232 nan 4.420 nan 0.000 0.282 153 P C 0.700 177.983 177.300 -0.029 0.000 1.249 153 P CA 0.340 63.425 63.100 -0.024 0.000 0.806 153 P CB 0.440 32.130 31.700 -0.016 0.000 0.984 154 G N 0.945 109.733 108.800 -0.020 0.000 2.176 154 G HA2 -0.199 3.761 3.960 0.000 0.000 0.232 154 G HA3 -0.199 3.761 3.960 0.000 0.000 0.232 154 G C 0.241 175.123 174.900 -0.030 0.000 0.986 154 G CA -0.033 45.053 45.100 -0.023 0.000 0.643 154 G HN 0.635 nan 8.290 nan 0.000 0.522 155 T N 1.494 116.025 114.554 -0.037 0.000 2.902 155 T HA 0.475 4.825 4.350 0.000 0.000 0.301 155 T C 0.682 175.376 174.700 -0.009 0.000 1.012 155 T CA 0.468 62.523 62.100 -0.075 0.000 1.151 155 T CB 0.882 69.618 68.868 -0.220 0.000 0.946 155 T HN 0.490 nan 8.240 nan 0.000 0.542 156 R N 1.338 121.810 120.500 -0.046 0.000 2.778 156 R HA 0.699 5.039 4.340 0.000 0.000 0.277 156 R C -1.219 175.055 176.300 -0.043 0.000 0.977 156 R CA -0.818 55.268 56.100 -0.023 0.000 0.950 156 R CB 1.807 32.089 30.300 -0.029 0.000 1.165 156 R HN 0.388 nan 8.270 nan 0.000 0.474 157 V N 2.055 121.966 119.914 -0.006 0.000 2.444 157 V HA 0.509 4.629 4.120 0.000 0.000 0.294 157 V C -0.403 175.721 176.094 0.050 0.000 1.022 157 V CA -0.816 61.489 62.300 0.009 0.000 0.850 157 V CB 1.432 33.297 31.823 0.070 0.000 0.992 157 V HN 0.637 nan 8.190 nan 0.000 0.426 158 R N 3.209 123.741 120.500 0.053 0.000 2.637 158 R HA 0.861 5.201 4.340 0.000 0.000 0.291 158 R C -0.703 175.650 176.300 0.089 0.000 0.963 158 R CA -0.340 55.799 56.100 0.065 0.000 0.901 158 R CB 1.943 32.262 30.300 0.032 0.000 1.160 158 R HN 0.849 nan 8.270 nan 0.000 0.457 159 A N 4.689 127.554 122.820 0.074 0.000 2.365 159 A HA 0.677 4.997 4.320 0.000 0.000 0.318 159 A C -1.116 176.451 177.584 -0.029 0.000 1.091 159 A CA -0.794 51.238 52.037 -0.009 0.000 0.763 159 A CB 1.661 20.564 19.000 -0.162 0.000 1.248 159 A HN 0.787 nan 8.150 nan 0.000 0.442 160 M N 2.120 121.682 119.600 -0.063 0.000 2.371 160 M HA 0.647 5.127 4.480 0.000 0.000 0.287 160 M C -1.149 175.090 176.300 -0.102 0.000 1.149 160 M CA -0.464 54.800 55.300 -0.060 0.000 0.929 160 M CB 1.992 34.573 32.600 -0.032 0.000 1.683 160 M HN 0.958 nan 8.290 nan 0.000 0.470 161 A N 5.342 128.099 122.820 -0.104 0.000 2.305 161 A HA 0.857 5.177 4.320 0.000 0.000 0.322 161 A C -0.883 176.595 177.584 -0.177 0.000 1.187 161 A CA -0.722 51.228 52.037 -0.145 0.000 0.825 161 A CB 0.507 19.434 19.000 -0.121 0.000 1.164 161 A HN 0.914 nan 8.150 nan 0.000 0.498 162 I N -1.613 118.842 120.570 -0.192 0.000 2.865 162 I HA 0.628 4.798 4.170 0.000 0.000 0.302 162 I C -1.283 174.715 176.117 -0.198 0.000 1.140 162 I CA -1.135 60.069 61.300 -0.160 0.000 1.021 162 I CB 1.575 39.542 38.000 -0.055 0.000 1.233 162 I HN 0.561 nan 8.210 nan 0.000 0.427 163 Y N 2.719 123.014 120.300 -0.008 0.000 2.497 163 Y HA 0.136 4.686 4.550 0.000 0.000 0.334 163 Y C 1.533 177.440 175.900 0.012 0.000 1.199 163 Y CA 0.223 58.325 58.100 0.004 0.000 1.425 163 Y CB 0.878 39.362 38.460 0.041 0.000 1.291 163 Y HN 0.653 nan 8.280 nan 0.000 0.562 164 K N 1.388 121.881 120.400 0.156 0.000 2.097 164 K HA -0.117 4.203 4.320 0.000 0.000 0.205 164 K C -0.064 176.600 176.600 0.106 0.000 1.050 164 K CA 0.935 57.276 56.287 0.090 0.000 0.938 164 K CB 0.113 32.643 32.500 0.050 0.000 0.718 164 K HN 0.725 nan 8.250 nan 0.000 0.442 165 Q N 0.358 120.254 119.800 0.159 0.000 2.352 165 Q HA 0.004 4.344 4.340 0.000 0.000 0.260 165 Q C 1.091 177.139 176.000 0.081 0.000 0.976 165 Q CA -0.013 55.865 55.803 0.124 0.000 0.881 165 Q CB 1.552 30.401 28.738 0.186 0.000 1.235 165 Q HN 0.283 nan 8.270 nan 0.000 0.419 166 S N 1.559 117.272 115.700 0.022 0.000 2.399 166 S HA -0.241 4.229 4.470 0.000 0.000 0.231 166 S C 1.624 176.192 174.600 -0.053 0.000 1.022 166 S CA 1.259 59.457 58.200 -0.003 0.000 0.983 166 S CB -0.136 63.055 63.200 -0.014 0.000 0.803 166 S HN 0.781 nan 8.310 nan 0.000 0.480 167 Q N 1.348 121.063 119.800 -0.142 0.000 2.439 167 Q HA -0.137 4.203 4.340 0.000 0.000 0.211 167 Q C 0.483 176.228 176.000 -0.424 0.000 0.978 167 Q CA 1.696 57.316 55.803 -0.305 0.000 0.897 167 Q CB -0.729 27.778 28.738 -0.386 0.000 0.956 167 Q HN 0.894 nan 8.270 nan 0.000 0.483 168 H N -1.407 117.635 119.070 -0.047 0.000 3.233 168 H HA 0.331 4.887 4.556 0.000 0.000 0.263 168 H C 1.389 176.727 175.328 0.016 0.000 1.168 168 H CA -0.093 55.893 56.048 -0.103 0.000 1.159 168 H CB 0.500 30.097 29.762 -0.276 0.000 1.593 168 H HN 0.039 nan 8.280 nan 0.000 0.580 169 M N 0.862 120.548 119.600 0.144 0.000 2.267 169 M HA -0.142 4.338 4.480 0.000 0.000 0.263 169 M C 1.723 178.092 176.300 0.116 0.000 1.063 169 M CA 1.758 57.143 55.300 0.142 0.000 1.090 169 M CB 0.092 32.738 32.600 0.078 0.000 1.392 169 M HN 0.355 nan 8.290 nan 0.000 0.422 170 T N -2.954 111.649 114.554 0.081 0.000 3.113 170 T HA 0.041 4.391 4.350 0.000 0.000 0.256 170 T C 0.556 175.308 174.700 0.088 0.000 1.131 170 T CA -0.016 62.120 62.100 0.060 0.000 1.074 170 T CB -0.230 68.655 68.868 0.027 0.000 0.944 170 T HN 0.394 nan 8.240 nan 0.000 0.516 171 E N 1.518 121.802 120.200 0.139 0.000 2.229 171 E HA 0.368 4.718 4.350 0.000 0.000 0.283 171 E C -0.878 175.874 176.600 0.254 0.000 1.030 171 E CA -0.558 55.943 56.400 0.169 0.000 0.836 171 E CB 1.174 30.926 29.700 0.087 0.000 1.068 171 E HN 0.075 nan 8.360 nan 0.000 0.401 172 V N 5.152 125.153 119.914 0.144 0.000 2.508 172 V HA 0.012 4.132 4.120 0.000 0.000 0.281 172 V C 0.229 176.355 176.094 0.054 0.000 1.041 172 V CA -0.367 61.955 62.300 0.035 0.000 1.016 172 V CB 1.178 32.962 31.823 -0.065 0.000 0.984 172 V HN 0.479 nan 8.190 nan 0.000 0.478 173 V N 7.910 127.777 119.914 -0.078 0.000 2.521 173 V HA 0.411 4.531 4.120 0.000 0.000 0.286 173 V C 0.476 176.529 176.094 -0.069 0.000 1.034 173 V CA 0.012 62.220 62.300 -0.154 0.000 1.045 173 V CB 0.389 31.966 31.823 -0.410 0.000 0.974 173 V HN 1.070 nan 8.190 nan 0.000 0.480 174 R N 3.775 124.301 120.500 0.044 0.000 2.752 174 R HA 0.634 4.974 4.340 0.000 0.000 0.271 174 R C -0.942 175.447 176.300 0.149 0.000 1.026 174 R CA -1.213 54.965 56.100 0.130 0.000 0.901 174 R CB 1.680 32.073 30.300 0.156 0.000 1.243 174 R HN 0.433 nan 8.270 nan 0.000 0.463 175 R N 0.467 121.072 120.500 0.176 0.000 2.594 175 R HA 0.173 4.513 4.340 0.000 0.000 0.272 175 R C 0.571 176.973 176.300 0.171 0.000 1.074 175 R CA -0.067 56.140 56.100 0.177 0.000 1.105 175 R CB 0.363 30.772 30.300 0.181 0.000 1.008 175 R HN 0.793 nan 8.270 nan 0.000 0.472 176 C N 1.882 121.297 119.300 0.192 0.000 2.767 176 C HA 0.186 4.646 4.460 0.000 0.000 0.353 176 C C -1.053 174.014 174.990 0.129 0.000 1.376 176 C CA -1.385 57.725 59.018 0.153 0.000 2.284 176 C CB 0.140 27.977 27.740 0.161 0.000 2.535 176 C HN 0.610 nan 8.230 nan 0.000 0.745 177 P HA -0.151 nan 4.420 nan 0.000 0.216 177 P C 1.715 179.042 177.300 0.045 0.000 1.153 177 P CA 1.901 65.038 63.100 0.063 0.000 0.844 177 P CB -0.462 31.267 31.700 0.047 0.000 0.787 178 H N 0.046 119.081 119.070 -0.060 0.000 2.289 178 H HA -0.217 4.339 4.556 0.000 0.000 0.294 178 H C 1.917 177.164 175.328 -0.135 0.000 1.095 178 H CA 2.177 58.140 56.048 -0.142 0.000 1.256 178 H CB -0.595 28.997 29.762 -0.282 0.000 1.359 178 H HN 0.235 nan 8.280 nan 0.000 0.487 179 H N 0.190 119.319 119.070 0.100 0.000 2.293 179 H HA -0.125 4.431 4.556 0.000 0.000 0.300 179 H C 2.537 177.857 175.328 -0.014 0.000 1.082 179 H CA 1.604 57.679 56.048 0.046 0.000 1.308 179 H CB -0.035 29.802 29.762 0.126 0.000 1.375 179 H HN 0.665 nan 8.280 nan 0.000 0.495 180 E N 1.268 121.536 120.200 0.114 0.000 2.171 180 E HA -0.230 4.120 4.350 0.000 0.000 0.197 180 E C 1.857 178.456 176.600 -0.002 0.000 0.997 180 E CA 1.169 57.602 56.400 0.055 0.000 0.810 180 E CB -0.194 29.539 29.700 0.056 0.000 0.738 180 E HN 0.404 nan 8.360 nan 0.000 0.467 181 R N -0.093 120.383 120.500 -0.041 0.000 2.299 181 R HA 0.142 4.482 4.340 0.000 0.000 0.197 181 R C 0.222 176.455 176.300 -0.110 0.000 0.971 181 R CA -0.117 55.934 56.100 -0.082 0.000 1.030 181 R CB -0.011 30.225 30.300 -0.107 0.000 0.932 181 R HN 0.163 nan 8.270 nan 0.000 0.477 182 C N 1.168 120.408 119.300 -0.100 0.000 2.652 182 C HA 0.126 4.586 4.460 0.000 0.000 0.412 182 C C 0.765 175.734 174.990 -0.035 0.000 1.294 182 C CA -0.343 58.629 59.018 -0.076 0.000 2.127 182 C CB 0.938 28.690 27.740 0.019 0.000 2.691 182 C HN 0.328 nan 8.230 nan 0.000 0.615 183 S N 2.556 118.239 115.700 -0.029 0.000 2.681 183 S HA 0.226 4.696 4.470 0.000 0.000 0.313 183 S C 0.188 174.785 174.600 -0.005 0.000 1.137 183 S CA -0.308 57.880 58.200 -0.021 0.000 1.045 183 S CB -0.146 63.043 63.200 -0.018 0.000 1.208 183 S HN 0.892 nan 8.310 nan 0.000 0.523 184 D N -0.250 120.146 120.400 -0.007 0.000 2.651 184 D HA 0.065 4.705 4.640 0.000 0.000 0.280 184 D C 0.051 176.342 176.300 -0.015 0.000 1.496 184 D CA -0.359 53.642 54.000 0.002 0.000 0.792 184 D CB -0.306 40.508 40.800 0.024 0.000 1.144 184 D HN 0.302 nan 8.370 nan 0.000 0.470 185 S N 1.088 116.770 115.700 -0.031 0.000 2.537 185 S HA 0.101 4.571 4.470 0.000 0.000 0.286 185 S C 0.817 175.393 174.600 -0.039 0.000 1.299 185 S CA -0.071 58.097 58.200 -0.053 0.000 1.067 185 S CB 0.548 63.709 63.200 -0.064 0.000 0.864 185 S HN 0.313 nan 8.310 nan 0.000 0.494 186 D N 3.006 123.379 120.400 -0.044 0.000 2.328 186 D HA 0.169 4.809 4.640 0.000 0.000 0.221 186 D C 1.281 177.563 176.300 -0.029 0.000 1.072 186 D CA 0.646 54.633 54.000 -0.022 0.000 0.850 186 D CB -0.538 40.262 40.800 -0.001 0.000 0.922 186 D HN 0.814 nan 8.370 nan 0.000 0.516 187 G N 0.232 109.000 108.800 -0.052 0.000 2.234 187 G HA2 -0.327 3.633 3.960 0.000 0.000 0.260 187 G HA3 -0.327 3.633 3.960 0.000 0.000 0.260 187 G C 0.867 175.730 174.900 -0.061 0.000 0.987 187 G CA 0.613 45.682 45.100 -0.051 0.000 0.625 187 G HN 0.441 nan 8.290 nan 0.000 0.532 188 L N -0.260 120.921 121.223 -0.070 0.000 2.600 188 L HA 0.658 4.998 4.340 0.000 0.000 0.213 188 L C 1.759 178.456 176.870 -0.287 0.000 1.045 188 L CA 0.568 55.376 54.840 -0.054 0.000 0.863 188 L CB -0.182 41.937 42.059 0.099 0.000 1.189 188 L HN 0.377 nan 8.230 nan 0.000 0.484 189 A N 0.986 123.517 122.820 -0.482 0.000 2.340 189 A HA 0.538 4.858 4.320 0.000 0.000 0.268 189 A C -2.366 174.760 177.584 -0.763 0.000 1.100 189 A CA -1.043 50.321 52.037 -1.123 0.000 0.803 189 A CB -0.365 18.095 19.000 -0.900 0.000 1.043 189 A HN -0.086 nan 8.150 nan 0.000 0.488 190 P HA 0.206 nan 4.420 nan 0.000 0.276 190 P C -1.906 175.145 177.300 -0.415 0.000 1.230 190 P CA -1.364 61.366 63.100 -0.617 0.000 0.776 190 P CB 0.423 31.692 31.700 -0.719 0.000 0.888 191 P HA -0.212 nan 4.420 nan 0.000 0.219 191 P C 0.594 177.872 177.300 -0.037 0.000 1.144 191 P CA 1.663 64.693 63.100 -0.116 0.000 0.806 191 P CB 0.037 31.690 31.700 -0.079 0.000 0.771 192 Q N -1.937 117.853 119.800 -0.015 0.000 2.408 192 Q HA 0.053 4.393 4.340 0.000 0.000 0.205 192 Q C 0.811 176.933 176.000 0.204 0.000 0.919 192 Q CA 0.303 56.174 55.803 0.113 0.000 0.932 192 Q CB -1.030 27.816 28.738 0.181 0.000 1.058 192 Q HN 0.517 nan 8.270 nan 0.000 0.517 193 H N 1.067 120.065 119.070 -0.119 0.000 2.803 193 H HA 0.039 4.595 4.556 0.000 0.000 0.330 193 H C 0.762 176.121 175.328 0.052 0.000 1.057 193 H CA -0.323 55.715 56.048 -0.016 0.000 1.458 193 H CB 1.444 31.169 29.762 -0.061 0.000 1.470 193 H HN 0.106 nan 8.280 nan 0.000 0.560 194 L N 4.477 125.819 121.223 0.199 0.000 2.109 194 L HA 0.077 4.417 4.340 0.000 0.000 0.207 194 L C 0.417 177.333 176.870 0.076 0.000 1.086 194 L CA 1.442 56.362 54.840 0.134 0.000 0.760 194 L CB 0.154 42.286 42.059 0.123 0.000 0.910 194 L HN 0.539 nan 8.230 nan 0.000 0.437 195 I N 1.309 121.914 120.570 0.059 0.000 2.354 195 I HA 0.277 4.447 4.170 0.000 0.000 0.292 195 I C -0.097 176.118 176.117 0.163 0.000 0.989 195 I CA -0.424 60.837 61.300 -0.065 0.000 1.188 195 I CB 1.460 39.359 38.000 -0.168 0.000 1.342 195 I HN 0.090 nan 8.210 nan 0.000 0.457 196 R N 4.287 124.864 120.500 0.127 0.000 2.892 196 R HA 0.780 5.121 4.340 0.000 0.000 0.265 196 R C -1.279 175.143 176.300 0.205 0.000 1.025 196 R CA -1.028 55.229 56.100 0.262 0.000 0.982 196 R CB 2.745 33.157 30.300 0.186 0.000 1.185 196 R HN 0.288 nan 8.270 nan 0.000 0.484 197 V N 1.294 121.293 119.914 0.142 0.000 2.448 197 V HA 0.208 4.328 4.120 0.000 0.000 0.295 197 V C -0.159 175.932 176.094 -0.005 0.000 1.025 197 V CA -0.589 61.694 62.300 -0.027 0.000 0.859 197 V CB 1.602 33.327 31.823 -0.164 0.000 0.988 197 V HN 0.659 nan 8.190 nan 0.000 0.431 198 E N 2.922 123.111 120.200 -0.018 0.000 2.313 198 E HA 0.468 4.818 4.350 0.000 0.000 0.272 198 E C 0.947 177.525 176.600 -0.037 0.000 1.038 198 E CA 0.375 56.786 56.400 0.019 0.000 0.863 198 E CB 1.289 31.045 29.700 0.093 0.000 1.060 198 E HN 1.026 nan 8.360 nan 0.000 0.402 199 G N 3.815 112.601 108.800 -0.022 0.000 2.395 199 G HA2 -0.276 3.684 3.960 0.000 0.000 0.300 199 G HA3 -0.276 3.684 3.960 0.000 0.000 0.300 199 G C -0.191 174.650 174.900 -0.098 0.000 0.998 199 G CA 0.782 45.849 45.100 -0.055 0.000 1.046 199 G HN 0.455 nan 8.290 nan 0.000 0.513 200 N N -0.345 118.304 118.700 -0.084 0.000 2.621 200 N HA 0.218 4.958 4.740 0.000 0.000 0.271 200 N C 1.076 176.546 175.510 -0.067 0.000 1.181 200 N CA -0.725 52.265 53.050 -0.101 0.000 0.805 200 N CB 0.784 39.185 38.487 -0.143 0.000 1.351 200 N HN 0.042 nan 8.380 nan 0.000 0.539 201 L N 2.039 123.230 121.223 -0.055 0.000 2.549 201 L HA 0.068 4.408 4.340 0.000 0.000 0.229 201 L C 1.496 178.344 176.870 -0.036 0.000 1.158 201 L CA 0.725 55.545 54.840 -0.034 0.000 0.842 201 L CB 0.113 42.153 42.059 -0.032 0.000 0.952 201 L HN 0.339 nan 8.230 nan 0.000 0.452 202 R N -0.968 119.499 120.500 -0.056 0.000 2.359 202 R HA 0.119 4.459 4.340 0.000 0.000 0.231 202 R C 0.423 176.681 176.300 -0.070 0.000 0.913 202 R CA -0.227 55.839 56.100 -0.057 0.000 1.075 202 R CB 0.451 30.711 30.300 -0.065 0.000 1.087 202 R HN 0.025 nan 8.270 nan 0.000 0.515 203 V N 2.321 122.187 119.914 -0.081 0.000 2.673 203 V HA -0.048 4.072 4.120 0.000 0.000 0.303 203 V C 0.045 176.055 176.094 -0.140 0.000 1.046 203 V CA 0.557 62.773 62.300 -0.141 0.000 1.126 203 V CB 0.947 32.682 31.823 -0.147 0.000 0.934 203 V HN 0.276 nan 8.190 nan 0.000 0.487 204 E N 5.391 125.445 120.200 -0.242 0.000 2.292 204 E HA 0.409 4.759 4.350 0.000 0.000 0.272 204 E C -2.023 174.422 176.600 -0.258 0.000 0.881 204 E CA -0.691 55.623 56.400 -0.145 0.000 0.754 204 E CB 1.692 31.360 29.700 -0.053 0.000 1.201 204 E HN 0.683 nan 8.360 nan 0.000 0.425 205 Y N 2.686 122.999 120.300 0.021 0.000 2.377 205 Y HA 0.477 5.027 4.550 0.000 0.000 0.339 205 Y C -0.317 175.640 175.900 0.095 0.000 1.011 205 Y CA -0.889 57.248 58.100 0.061 0.000 1.093 205 Y CB 1.669 40.081 38.460 -0.081 0.000 1.201 205 Y HN 0.443 nan 8.280 nan 0.000 0.455 206 L N 2.986 124.406 121.223 0.328 0.000 2.354 206 L HA 0.597 4.937 4.340 0.000 0.000 0.269 206 L C -1.384 175.669 176.870 0.305 0.000 1.005 206 L CA -0.570 54.414 54.840 0.240 0.000 0.819 206 L CB 1.795 43.947 42.059 0.155 0.000 1.311 206 L HN 0.531 nan 8.230 nan 0.000 0.423 207 D N 2.782 123.330 120.400 0.247 0.000 2.438 207 D HA 0.184 4.824 4.640 0.000 0.000 0.257 207 D C -0.938 175.495 176.300 0.222 0.000 1.148 207 D CA -0.159 54.012 54.000 0.285 0.000 0.902 207 D CB 0.803 41.745 40.800 0.238 0.000 1.062 207 D HN 0.459 nan 8.370 nan 0.000 0.518 208 D N 1.513 122.034 120.400 0.202 0.000 2.520 208 D HA -0.075 4.565 4.640 0.000 0.000 0.243 208 D C 1.592 177.997 176.300 0.176 0.000 1.160 208 D CA 0.200 54.287 54.000 0.146 0.000 0.877 208 D CB 0.947 41.803 40.800 0.093 0.000 1.150 208 D HN 0.454 nan 8.370 nan 0.000 0.494 209 R N 3.491 124.073 120.500 0.137 0.000 2.120 209 R HA -0.156 4.184 4.340 0.000 0.000 0.234 209 R C 0.933 177.307 176.300 0.123 0.000 1.123 209 R CA 1.459 57.651 56.100 0.153 0.000 0.975 209 R CB -0.190 30.173 30.300 0.105 0.000 0.866 209 R HN 0.405 nan 8.270 nan 0.000 0.446 210 N N -0.168 118.547 118.700 0.024 0.000 2.387 210 N HA -0.058 4.682 4.740 0.000 0.000 0.176 210 N C 1.112 176.457 175.510 -0.275 0.000 1.022 210 N CA 1.326 54.319 53.050 -0.095 0.000 0.883 210 N CB 0.399 38.847 38.487 -0.064 0.000 1.019 210 N HN 0.421 nan 8.380 nan 0.000 0.435 211 T N -2.880 111.572 114.554 -0.170 0.000 3.023 211 T HA 0.171 4.521 4.350 0.000 0.000 0.253 211 T C 0.298 174.916 174.700 -0.138 0.000 1.038 211 T CA -0.204 61.764 62.100 -0.220 0.000 0.962 211 T CB 0.006 68.822 68.868 -0.086 0.000 1.018 211 T HN 0.118 nan 8.240 nan 0.000 0.521 212 F N -0.521 119.440 119.950 0.018 0.000 2.705 212 F HA -0.157 4.370 4.527 0.000 0.000 0.413 212 F C 0.607 176.388 175.800 -0.032 0.000 0.588 212 F CA -0.233 57.777 58.000 0.017 0.000 1.187 212 F CB -2.116 36.887 39.000 0.006 0.000 1.737 212 F HN 0.270 nan 8.300 nan 0.000 0.285 213 R N 0.692 121.252 120.500 0.099 0.000 2.623 213 R HA 0.303 4.643 4.340 0.000 0.000 0.271 213 R C 0.216 176.548 176.300 0.054 0.000 1.043 213 R CA 0.372 56.464 56.100 -0.014 0.000 1.083 213 R CB 0.277 30.573 30.300 -0.007 0.000 0.974 213 R HN 0.337 nan 8.270 nan 0.000 0.436 214 H N 0.187 119.200 119.070 -0.095 0.000 2.479 214 H HA 0.484 5.040 4.556 0.000 0.000 0.335 214 H C -0.255 174.966 175.328 -0.179 0.000 1.142 214 H CA -0.653 55.230 56.048 -0.275 0.000 1.234 214 H CB 1.711 31.042 29.762 -0.718 0.000 1.503 214 H HN 0.707 nan 8.280 nan 0.000 0.510 215 S N 1.200 116.937 115.700 0.062 0.000 2.587 215 S HA 0.432 4.902 4.470 0.000 0.000 0.269 215 S C -1.565 173.134 174.600 0.165 0.000 1.154 215 S CA -0.940 57.314 58.200 0.091 0.000 0.824 215 S CB 1.718 64.954 63.200 0.059 0.000 1.118 215 S HN 0.468 nan 8.310 nan 0.000 0.462 216 V N 1.600 121.553 119.914 0.065 0.000 2.577 216 V HA 0.839 4.959 4.120 0.000 0.000 0.303 216 V C -1.222 174.825 176.094 -0.078 0.000 1.042 216 V CA -0.429 61.797 62.300 -0.122 0.000 0.872 216 V CB 1.289 32.989 31.823 -0.205 0.000 0.998 216 V HN 1.187 nan 8.190 nan 0.000 0.423 217 V N 5.995 125.822 119.914 -0.145 0.000 2.769 217 V HA 0.911 5.031 4.120 0.000 0.000 0.312 217 V C -0.133 175.894 176.094 -0.113 0.000 1.061 217 V CA -0.454 61.801 62.300 -0.076 0.000 0.931 217 V CB 1.461 33.257 31.823 -0.047 0.000 1.010 217 V HN 1.229 nan 8.190 nan 0.000 0.433 218 V N 0.130 120.000 119.914 -0.073 0.000 3.078 218 V HA 0.825 4.945 4.120 0.000 0.000 0.311 218 V C -3.016 173.042 176.094 -0.060 0.000 1.138 218 V CA -2.649 59.597 62.300 -0.090 0.000 1.007 218 V CB 2.200 33.950 31.823 -0.121 0.000 1.045 218 V HN 0.712 nan 8.190 nan 0.000 0.432 219 P HA 0.252 nan 4.420 nan 0.000 0.275 219 P C -1.281 175.988 177.300 -0.053 0.000 1.228 219 P CA 0.031 63.102 63.100 -0.049 0.000 0.786 219 P CB 0.174 31.836 31.700 -0.064 0.000 0.927 220 Y N 1.982 122.210 120.300 -0.120 0.000 2.442 220 Y HA 0.188 4.738 4.550 0.000 0.000 0.330 220 Y C 0.068 175.890 175.900 -0.129 0.000 1.129 220 Y CA 0.288 58.306 58.100 -0.136 0.000 1.365 220 Y CB 0.530 38.888 38.460 -0.170 0.000 1.233 220 Y HN 0.367 nan 8.280 nan 0.000 0.529 221 E N 8.180 127.773 120.200 -1.012 0.000 2.212 221 E HA 0.379 4.729 4.350 0.000 0.000 0.268 221 E C -2.511 173.470 176.600 -1.031 0.000 0.902 221 E CA -2.430 53.493 56.400 -0.795 0.000 0.779 221 E CB 1.499 30.938 29.700 -0.434 0.000 1.172 221 E HN 0.482 nan 8.360 nan 0.000 0.409 222 P HA 0.135 nan 4.420 nan 0.000 0.273 222 P C -2.588 174.536 177.300 -0.292 0.000 1.250 222 P CA -1.554 61.332 63.100 -0.357 0.000 0.793 222 P CB -0.371 31.239 31.700 -0.150 0.000 1.011 223 P HA 0.149 nan 4.420 nan 0.000 0.271 223 P C -0.685 176.522 177.300 -0.156 0.000 1.220 223 P CA -0.007 62.974 63.100 -0.200 0.000 0.768 223 P CB -0.040 31.539 31.700 -0.202 0.000 0.848 224 E N 1.982 122.088 120.200 -0.156 0.000 2.562 224 E HA 0.071 4.421 4.350 0.000 0.000 0.241 224 E C 0.169 176.715 176.600 -0.091 0.000 1.136 224 E CA 0.025 56.353 56.400 -0.120 0.000 0.952 224 E CB -0.891 28.739 29.700 -0.117 0.000 0.975 224 E HN 0.255 nan 8.360 nan 0.000 0.494 225 V N 1.867 121.737 119.914 -0.074 0.000 3.023 225 V HA -0.049 4.071 4.120 0.000 0.000 0.274 225 V C 1.597 177.665 176.094 -0.043 0.000 1.534 225 V CA 0.776 63.045 62.300 -0.052 0.000 1.504 225 V CB -0.836 30.962 31.823 -0.042 0.000 0.849 225 V HN 1.000 nan 8.190 nan 0.000 0.493 226 G N 1.802 110.583 108.800 -0.031 0.000 2.176 226 G HA2 -0.223 3.737 3.960 0.000 0.000 0.253 226 G HA3 -0.223 3.737 3.960 0.000 0.000 0.253 226 G C 0.257 175.142 174.900 -0.026 0.000 0.979 226 G CA 0.331 45.419 45.100 -0.020 0.000 0.641 226 G HN 1.575 nan 8.290 nan 0.000 0.530 227 S N -0.188 115.482 115.700 -0.050 0.000 2.503 227 S HA 0.532 5.002 4.470 0.000 0.000 0.301 227 S C 1.131 175.670 174.600 -0.102 0.000 1.087 227 S CA 0.393 58.546 58.200 -0.078 0.000 1.042 227 S CB 1.232 64.364 63.200 -0.114 0.000 1.043 227 S HN 0.382 nan 8.310 nan 0.000 0.489 228 D N 1.106 121.428 120.400 -0.129 0.000 2.183 228 D HA 0.074 4.714 4.640 0.000 0.000 0.205 228 D C 0.944 176.861 176.300 -0.637 0.000 0.962 228 D CA 0.477 54.365 54.000 -0.188 0.000 0.849 228 D CB -0.123 40.715 40.800 0.063 0.000 0.978 228 D HN 0.550 nan 8.370 nan 0.000 0.488 229 C N -2.500 116.356 119.300 -0.739 0.000 3.340 229 C HA 0.768 5.228 4.460 0.000 0.000 0.333 229 C C -0.512 174.185 174.990 -0.488 0.000 1.464 229 C CA -0.976 57.492 59.018 -0.917 0.000 1.337 229 C CB 1.414 28.043 27.740 -1.853 0.000 1.740 229 C HN 0.087 nan 8.230 nan 0.000 0.450 230 T N 1.710 116.029 114.554 -0.391 0.000 2.829 230 T HA 0.631 4.981 4.350 0.000 0.000 0.282 230 T C -0.127 174.444 174.700 -0.215 0.000 0.990 230 T CA 0.132 62.071 62.100 -0.270 0.000 1.028 230 T CB 1.252 69.973 68.868 -0.244 0.000 0.951 230 T HN 0.853 nan 8.240 nan 0.000 0.460 231 T N 3.358 117.798 114.554 -0.190 0.000 2.855 231 T HA 0.655 5.005 4.350 0.000 0.000 0.281 231 T C -0.249 174.351 174.700 -0.167 0.000 1.007 231 T CA -0.481 61.544 62.100 -0.126 0.000 1.009 231 T CB 0.649 69.479 68.868 -0.062 0.000 0.983 231 T HN 0.400 nan 8.240 nan 0.000 0.455 232 I N 2.120 122.626 120.570 -0.106 0.000 2.498 232 I HA 0.321 4.491 4.170 0.000 0.000 0.290 232 I C -0.301 175.743 176.117 -0.122 0.000 1.032 232 I CA -0.826 60.323 61.300 -0.251 0.000 1.073 232 I CB 1.869 39.641 38.000 -0.381 0.000 1.251 232 I HN 0.653 nan 8.210 nan 0.000 0.426 233 H N 5.807 124.686 119.070 -0.319 0.000 2.623 233 H HA 0.352 4.908 4.556 0.000 0.000 0.299 233 H C -1.237 173.956 175.328 -0.226 0.000 1.052 233 H CA -0.675 55.266 56.048 -0.178 0.000 1.231 233 H CB 0.811 30.522 29.762 -0.084 0.000 1.389 233 H HN 0.386 nan 8.280 nan 0.000 0.469 234 Y N 1.765 122.160 120.300 0.158 0.000 2.403 234 Y HA 0.229 4.779 4.550 0.000 0.000 0.323 234 Y C 0.488 176.408 175.900 0.032 0.000 1.226 234 Y CA -0.756 57.376 58.100 0.053 0.000 1.235 234 Y CB 1.066 39.550 38.460 0.042 0.000 1.248 234 Y HN 0.619 nan 8.280 nan 0.000 0.489 235 N N 0.616 119.379 118.700 0.105 0.000 2.235 235 N HA 0.243 4.983 4.740 0.000 0.000 0.293 235 N C -2.007 173.438 175.510 -0.109 0.000 1.083 235 N CA -0.837 52.261 53.050 0.079 0.000 0.801 235 N CB 1.677 40.215 38.487 0.085 0.000 1.559 235 N HN 0.477 nan 8.380 nan 0.000 0.472 236 Y N 1.041 121.413 120.300 0.119 0.000 2.331 236 Y HA 0.330 4.880 4.550 0.000 0.000 0.338 236 Y C 1.156 177.075 175.900 0.032 0.000 0.976 236 Y CA -0.691 57.456 58.100 0.079 0.000 1.137 236 Y CB 1.397 39.894 38.460 0.061 0.000 1.172 236 Y HN 0.358 nan 8.280 nan 0.000 0.478 237 M N 2.553 122.214 119.600 0.102 0.000 2.551 237 M HA 0.210 4.690 4.480 0.000 0.000 0.252 237 M C -0.479 175.746 176.300 -0.126 0.000 1.219 237 M CA 0.244 55.543 55.300 -0.001 0.000 0.978 237 M CB -0.428 32.175 32.600 0.005 0.000 1.533 237 M HN 0.578 nan 8.290 nan 0.000 0.474 238 C N 0.893 120.156 119.300 -0.060 0.000 3.171 238 C HA 0.506 4.966 4.460 0.000 0.000 0.336 238 C C -0.895 174.104 174.990 0.014 0.000 1.198 238 C CA -0.910 58.048 59.018 -0.100 0.000 1.319 238 C CB 1.740 29.529 27.740 0.080 0.000 1.682 238 C HN 0.485 nan 8.230 nan 0.000 0.497 239 N N 2.139 120.878 118.700 0.065 0.000 2.495 239 N HA 0.228 4.968 4.740 0.000 0.000 0.280 239 N C 0.803 176.357 175.510 0.074 0.000 1.168 239 N CA -0.221 52.873 53.050 0.072 0.000 0.978 239 N CB 1.530 40.069 38.487 0.088 0.000 1.191 239 N HN 0.708 nan 8.380 nan 0.000 0.497 240 S N 0.096 115.821 115.700 0.042 0.000 2.442 240 S HA -0.120 4.350 4.470 0.000 0.000 0.236 240 S C 1.744 176.373 174.600 0.048 0.000 1.007 240 S CA 1.092 59.313 58.200 0.034 0.000 0.965 240 S CB -0.134 63.069 63.200 0.006 0.000 0.773 240 S HN 0.740 nan 8.310 nan 0.000 0.504 241 S N -0.520 115.211 115.700 0.053 0.000 2.575 241 S HA 0.117 4.587 4.470 0.000 0.000 0.215 241 S C 0.593 175.224 174.600 0.052 0.000 0.966 241 S CA -0.380 57.847 58.200 0.046 0.000 0.911 241 S CB -0.703 62.521 63.200 0.040 0.000 0.780 241 S HN 0.363 nan 8.310 nan 0.000 0.514 242 C N 3.654 123.003 119.300 0.081 0.000 2.638 242 C HA 0.258 4.718 4.460 0.000 0.000 0.400 242 C C 0.834 175.860 174.990 0.061 0.000 1.421 242 C CA -0.272 58.801 59.018 0.091 0.000 1.492 242 C CB -2.080 25.764 27.740 0.173 0.000 2.372 242 C HN 0.612 nan 8.230 nan 0.000 0.618 243 M N 2.921 122.540 119.600 0.031 0.000 2.245 243 M HA 0.315 4.795 4.480 0.000 0.000 0.344 243 M C 1.416 177.734 176.300 0.030 0.000 1.170 243 M CA 1.677 56.989 55.300 0.020 0.000 1.135 243 M CB 0.359 32.962 32.600 0.005 0.000 1.574 243 M HN 0.957 nan 8.290 nan 0.000 0.452 244 G N 1.363 110.180 108.800 0.029 0.000 2.194 244 G HA2 -0.165 3.795 3.960 0.000 0.000 0.236 244 G HA3 -0.165 3.795 3.960 0.000 0.000 0.236 244 G C 0.179 175.120 174.900 0.067 0.000 0.987 244 G CA -0.101 45.024 45.100 0.041 0.000 0.635 244 G HN 1.044 nan 8.290 nan 0.000 0.520 245 G N -0.898 107.952 108.800 0.083 0.000 3.392 245 G HA2 0.561 4.521 3.960 0.000 0.000 0.185 245 G HA3 0.561 4.521 3.960 0.000 0.000 0.185 245 G C 1.284 176.269 174.900 0.141 0.000 1.206 245 G CA 0.394 45.568 45.100 0.124 0.000 0.776 245 G HN 0.224 nan 8.290 nan 0.000 0.697 246 M N 0.063 119.768 119.600 0.175 0.000 2.202 246 M HA -0.030 4.450 4.480 0.000 0.000 0.262 246 M C 1.165 177.527 176.300 0.103 0.000 1.063 246 M CA 1.379 56.824 55.300 0.241 0.000 1.097 246 M CB -0.290 32.410 32.600 0.168 0.000 1.382 246 M HN 0.504 nan 8.290 nan 0.000 0.413 247 N N 1.333 120.066 118.700 0.055 0.000 2.725 247 N HA -0.228 4.512 4.740 0.000 0.000 0.251 247 N C -0.442 175.064 175.510 -0.007 0.000 1.031 247 N CA 1.244 54.298 53.050 0.007 0.000 0.720 247 N CB -0.680 37.787 38.487 -0.033 0.000 0.930 247 N HN 0.561 nan 8.380 nan 0.000 0.543 248 R N -3.402 117.108 120.500 0.017 0.000 3.840 248 R HA -0.237 4.103 4.340 0.000 0.000 0.464 248 R C -0.421 175.884 176.300 0.008 0.000 0.986 248 R CA 1.603 57.711 56.100 0.012 0.000 1.305 248 R CB -1.371 28.934 30.300 0.009 0.000 1.950 248 R HN 0.535 nan 8.270 nan 0.000 0.526 249 R N 1.774 122.280 120.500 0.010 0.000 2.357 249 R HA 0.312 4.653 4.340 0.000 0.000 0.296 249 R C -2.327 174.030 176.300 0.096 0.000 1.052 249 R CA -1.897 54.217 56.100 0.023 0.000 0.988 249 R CB 0.418 30.643 30.300 -0.124 0.000 1.025 249 R HN -0.163 nan 8.270 nan 0.000 0.469 250 P HA 0.084 nan 4.420 nan 0.000 0.271 250 P C -0.652 176.669 177.300 0.034 0.000 1.220 250 P CA 0.163 63.280 63.100 0.027 0.000 0.768 250 P CB 0.554 32.268 31.700 0.024 0.000 0.848 251 I N 3.537 124.061 120.570 -0.076 0.000 2.603 251 I HA 0.339 4.509 4.170 0.000 0.000 0.300 251 I C -0.484 175.531 176.117 -0.171 0.000 1.017 251 I CA -0.802 60.401 61.300 -0.163 0.000 1.098 251 I CB 1.718 39.573 38.000 -0.242 0.000 1.279 251 I HN 0.088 nan 8.210 nan 0.000 0.437 252 L N 4.057 125.171 121.223 -0.181 0.000 2.342 252 L HA 0.610 4.950 4.340 0.000 0.000 0.271 252 L C -0.427 176.265 176.870 -0.297 0.000 1.008 252 L CA -0.216 54.500 54.840 -0.207 0.000 0.818 252 L CB 2.104 44.087 42.059 -0.127 0.000 1.296 252 L HN 0.484 nan 8.230 nan 0.000 0.427 253 T N 4.248 118.485 114.554 -0.528 0.000 2.770 253 T HA 0.564 4.914 4.350 0.000 0.000 0.283 253 T C -0.232 174.194 174.700 -0.457 0.000 0.988 253 T CA -0.313 61.437 62.100 -0.584 0.000 0.957 253 T CB 0.658 69.019 68.868 -0.846 0.000 0.930 253 T HN 0.158 nan 8.240 nan 0.000 0.443 254 I N 4.902 125.342 120.570 -0.216 0.000 2.304 254 I HA 0.334 4.504 4.170 0.000 0.000 0.291 254 I C -0.170 175.949 176.117 0.003 0.000 1.018 254 I CA -0.876 60.381 61.300 -0.071 0.000 1.260 254 I CB 0.757 38.743 38.000 -0.023 0.000 1.390 254 I HN 0.467 nan 8.210 nan 0.000 0.475 255 I N 5.910 126.552 120.570 0.120 0.000 2.312 255 I HA 0.300 4.470 4.170 0.000 0.000 0.290 255 I C 0.424 176.734 176.117 0.323 0.000 1.008 255 I CA -0.158 61.290 61.300 0.247 0.000 1.226 255 I CB 1.010 39.247 38.000 0.395 0.000 1.371 255 I HN 0.445 nan 8.210 nan 0.000 0.468 256 T N 7.059 121.724 114.554 0.185 0.000 2.797 256 T HA 0.474 4.824 4.350 0.000 0.000 0.279 256 T C -0.358 174.296 174.700 -0.077 0.000 0.991 256 T CA -0.458 61.707 62.100 0.109 0.000 0.979 256 T CB 1.994 70.907 68.868 0.075 0.000 0.943 256 T HN 0.293 nan 8.240 nan 0.000 0.444 257 L N 4.820 125.888 121.223 -0.258 0.000 2.265 257 L HA 0.479 4.819 4.340 0.000 0.000 0.289 257 L C -0.151 176.599 176.870 -0.200 0.000 1.033 257 L CA -0.155 54.423 54.840 -0.437 0.000 0.814 257 L CB 0.192 41.715 42.059 -0.893 0.000 1.203 257 L HN 0.702 nan 8.230 nan 0.000 0.423 258 E N 2.177 122.289 120.200 -0.146 0.000 2.288 258 E HA 0.486 4.836 4.350 0.000 0.000 0.268 258 E C -1.285 175.265 176.600 -0.084 0.000 0.885 258 E CA -1.039 55.316 56.400 -0.075 0.000 0.767 258 E CB 1.489 31.170 29.700 -0.032 0.000 1.220 258 E HN 0.566 nan 8.360 nan 0.000 0.427 259 D N 1.024 121.392 120.400 -0.052 0.000 2.384 259 D HA -0.084 4.556 4.640 0.000 0.000 0.244 259 D C 1.102 177.381 176.300 -0.036 0.000 1.251 259 D CA -0.113 53.856 54.000 -0.052 0.000 0.961 259 D CB 0.554 41.341 40.800 -0.021 0.000 1.116 259 D HN 0.450 nan 8.370 nan 0.000 0.484 260 S N -0.890 114.792 115.700 -0.031 0.000 2.465 260 S HA -0.167 4.303 4.470 0.000 0.000 0.241 260 S C 1.486 176.080 174.600 -0.011 0.000 1.000 260 S CA 0.931 59.118 58.200 -0.020 0.000 0.964 260 S CB -0.560 62.630 63.200 -0.018 0.000 0.763 260 S HN 0.386 nan 8.310 nan 0.000 0.512 261 S N 0.249 115.945 115.700 -0.007 0.000 2.575 261 S HA 0.481 4.951 4.470 0.000 0.000 0.215 261 S C 1.423 176.024 174.600 0.002 0.000 0.966 261 S CA 0.284 58.484 58.200 -0.000 0.000 0.911 261 S CB 0.170 63.373 63.200 0.004 0.000 0.780 261 S HN 1.056 nan 8.310 nan 0.000 0.514 262 G N 2.105 110.904 108.800 -0.001 0.000 2.175 262 G HA2 -0.220 3.740 3.960 0.000 0.000 0.244 262 G HA3 -0.220 3.740 3.960 0.000 0.000 0.244 262 G C -0.151 174.754 174.900 0.008 0.000 0.982 262 G CA -0.466 44.636 45.100 0.003 0.000 0.641 262 G HN 0.449 nan 8.290 nan 0.000 0.527 263 N N 0.098 118.805 118.700 0.011 0.000 2.453 263 N HA 0.364 5.104 4.740 0.000 0.000 0.253 263 N C 0.322 175.854 175.510 0.035 0.000 1.252 263 N CA -0.224 52.840 53.050 0.024 0.000 0.917 263 N CB 1.275 39.780 38.487 0.030 0.000 1.117 263 N HN 0.438 nan 8.380 nan 0.000 0.442 264 L N 1.791 123.049 121.223 0.059 0.000 2.360 264 L HA 0.153 4.493 4.340 0.000 0.000 0.276 264 L C 0.613 177.590 176.870 0.179 0.000 1.121 264 L CA 0.222 55.124 54.840 0.103 0.000 0.845 264 L CB 0.209 42.333 42.059 0.108 0.000 1.143 264 L HN 0.513 nan 8.230 nan 0.000 0.452 265 L N 4.788 126.098 121.223 0.144 0.000 2.642 265 L HA 0.537 4.877 4.340 0.000 0.000 0.233 265 L C 0.814 177.744 176.870 0.100 0.000 1.077 265 L CA 0.299 55.231 54.840 0.153 0.000 0.879 265 L CB 0.196 42.269 42.059 0.024 0.000 1.151 265 L HN 0.812 nan 8.230 nan 0.000 0.495 266 G N 0.312 109.188 108.800 0.125 0.000 2.519 266 G HA2 0.499 4.459 3.960 0.000 0.000 0.292 266 G HA3 0.499 4.459 3.960 0.000 0.000 0.292 266 G C -1.909 173.215 174.900 0.374 0.000 1.507 266 G CA -0.564 44.650 45.100 0.191 0.000 0.806 266 G HN -0.057 nan 8.290 nan 0.000 0.523 267 R N 0.397 121.200 120.500 0.506 0.000 2.643 267 R HA 0.617 4.957 4.340 0.000 0.000 0.269 267 R C -1.621 174.872 176.300 0.322 0.000 1.037 267 R CA -0.794 55.571 56.100 0.442 0.000 0.894 267 R CB 1.773 32.248 30.300 0.291 0.000 1.238 267 R HN 0.595 nan 8.270 nan 0.000 0.459 268 N N 0.111 118.965 118.700 0.256 0.000 2.825 268 N HA 0.441 5.181 4.740 0.000 0.000 0.253 268 N C -1.861 173.742 175.510 0.155 0.000 1.426 268 N CA -0.462 52.652 53.050 0.107 0.000 0.851 268 N CB 2.430 40.841 38.487 -0.127 0.000 1.470 268 N HN 0.721 nan 8.380 nan 0.000 0.517 269 S N -0.471 115.334 115.700 0.175 0.000 2.596 269 S HA 0.842 5.312 4.470 0.000 0.000 0.270 269 S C -1.481 173.304 174.600 0.308 0.000 1.155 269 S CA -0.870 57.418 58.200 0.147 0.000 0.827 269 S CB 1.666 64.888 63.200 0.037 0.000 1.130 269 S HN 0.487 nan 8.310 nan 0.000 0.467 270 F N -1.211 118.827 119.950 0.147 0.000 2.641 270 F HA 0.784 5.311 4.527 0.000 0.000 0.308 270 F C -0.637 175.183 175.800 0.034 0.000 1.105 270 F CA -0.969 57.118 58.000 0.146 0.000 0.964 270 F CB 1.073 40.244 39.000 0.286 0.000 1.294 270 F HN 0.839 nan 8.300 nan 0.000 0.442 271 E N 1.417 121.684 120.200 0.111 0.000 2.349 271 E HA 0.692 5.042 4.350 0.000 0.000 0.262 271 E C -1.453 175.109 176.600 -0.063 0.000 1.088 271 E CA -0.723 55.640 56.400 -0.061 0.000 0.899 271 E CB 1.618 31.264 29.700 -0.090 0.000 1.044 271 E HN 0.626 nan 8.360 nan 0.000 0.420 272 V N 2.565 122.350 119.914 -0.215 0.000 2.971 272 V HA 0.502 4.622 4.120 0.000 0.000 0.309 272 V C -0.662 175.199 176.094 -0.388 0.000 1.130 272 V CA -0.951 61.158 62.300 -0.318 0.000 0.964 272 V CB 1.928 33.491 31.823 -0.433 0.000 1.029 272 V HN 0.691 nan 8.190 nan 0.000 0.427 273 R N 1.885 122.102 120.500 -0.471 0.000 2.500 273 R HA 0.656 4.996 4.340 0.000 0.000 0.299 273 R C -1.872 174.300 176.300 -0.214 0.000 1.038 273 R CA -0.364 55.526 56.100 -0.349 0.000 0.903 273 R CB 1.993 32.001 30.300 -0.486 0.000 1.177 273 R HN 0.616 nan 8.270 nan 0.000 0.455 274 V N 5.360 125.192 119.914 -0.137 0.000 2.353 274 V HA 0.307 4.427 4.120 0.000 0.000 0.264 274 V C 0.267 176.373 176.094 0.020 0.000 1.049 274 V CA -0.424 61.846 62.300 -0.050 0.000 0.896 274 V CB 0.152 31.963 31.823 -0.021 0.000 1.025 274 V HN 0.885 nan 8.190 nan 0.000 0.475 275 C N 2.400 121.735 119.300 0.058 0.000 3.291 275 C HA 0.883 5.343 4.460 0.000 0.000 0.316 275 C C 1.519 176.554 174.990 0.074 0.000 1.391 275 C CA -0.250 58.813 59.018 0.074 0.000 1.394 275 C CB 1.362 29.165 27.740 0.105 0.000 1.744 275 C HN 0.787 nan 8.230 nan 0.000 0.461 276 A N -0.533 122.324 122.820 0.062 0.000 1.902 276 A HA 0.037 4.357 4.320 0.000 0.000 0.217 276 A C 1.139 178.751 177.584 0.047 0.000 1.181 276 A CA 1.930 53.999 52.037 0.053 0.000 0.623 276 A CB -0.598 18.428 19.000 0.043 0.000 0.818 276 A HN 1.188 nan 8.150 nan 0.000 0.443 277 C N 0.663 119.989 119.300 0.044 0.000 2.357 277 C HA 0.533 4.994 4.460 0.000 0.000 0.300 277 C C -1.515 173.485 174.990 0.017 0.000 1.074 277 C CA -1.719 57.313 59.018 0.024 0.000 1.566 277 C CB 0.323 28.066 27.740 0.006 0.000 1.791 277 C HN 0.375 nan 8.230 nan 0.000 0.415 278 P HA -0.042 nan 4.420 nan 0.000 0.216 278 P C 1.599 178.832 177.300 -0.112 0.000 1.150 278 P CA 1.763 64.889 63.100 0.043 0.000 0.837 278 P CB 0.107 31.878 31.700 0.118 0.000 0.786 279 G N 0.243 108.995 108.800 -0.080 0.000 2.421 279 G HA2 -0.261 3.699 3.960 0.000 0.000 0.216 279 G HA3 -0.261 3.699 3.960 0.000 0.000 0.216 279 G C 1.829 176.631 174.900 -0.163 0.000 1.171 279 G CA 0.555 45.586 45.100 -0.116 0.000 0.775 279 G HN 0.199 nan 8.290 nan 0.000 0.543 280 R N 0.603 121.031 120.500 -0.119 0.000 2.082 280 R HA -0.114 4.226 4.340 0.000 0.000 0.234 280 R C 2.102 178.303 176.300 -0.164 0.000 1.136 280 R CA 2.056 58.090 56.100 -0.109 0.000 0.935 280 R CB -0.578 29.686 30.300 -0.059 0.000 0.842 280 R HN 0.200 nan 8.270 nan 0.000 0.430 281 D N -0.043 120.245 120.400 -0.187 0.000 2.104 281 D HA -0.200 4.440 4.640 0.000 0.000 0.194 281 D C 2.004 177.963 176.300 -0.567 0.000 0.994 281 D CA 1.577 55.438 54.000 -0.231 0.000 0.830 281 D CB -0.337 40.425 40.800 -0.062 0.000 0.959 281 D HN 0.332 nan 8.370 nan 0.000 0.452 282 R N 0.760 120.661 120.500 -0.997 0.000 2.083 282 R HA -0.118 4.222 4.340 0.000 0.000 0.237 282 R C 2.255 178.257 176.300 -0.497 0.000 1.137 282 R CA 1.364 56.746 56.100 -1.197 0.000 0.951 282 R CB -0.110 29.564 30.300 -1.044 0.000 0.851 282 R HN -0.018 nan 8.270 nan 0.000 0.434 283 R N -0.119 120.188 120.500 -0.322 0.000 2.094 283 R HA -0.121 4.219 4.340 0.000 0.000 0.239 283 R C 2.160 178.375 176.300 -0.142 0.000 1.137 283 R CA 2.645 58.636 56.100 -0.182 0.000 0.943 283 R CB -0.614 29.605 30.300 -0.135 0.000 0.850 283 R HN 0.328 nan 8.270 nan 0.000 0.433 284 T N 0.512 114.981 114.554 -0.140 0.000 2.622 284 T HA -0.157 4.193 4.350 0.000 0.000 0.266 284 T C 1.437 176.094 174.700 -0.070 0.000 1.047 284 T CA 1.746 63.792 62.100 -0.089 0.000 1.159 284 T CB -0.247 68.574 68.868 -0.078 0.000 0.863 284 T HN 0.414 nan 8.240 nan 0.000 0.422 285 E N 0.682 120.835 120.200 -0.078 0.000 2.267 285 E HA -0.147 4.203 4.350 0.000 0.000 0.197 285 E C 2.088 178.674 176.600 -0.023 0.000 0.998 285 E CA 0.876 57.270 56.400 -0.011 0.000 0.830 285 E CB -0.078 29.679 29.700 0.094 0.000 0.751 285 E HN 0.620 nan 8.360 nan 0.000 0.491 286 E N 0.314 120.476 120.200 -0.064 0.000 2.340 286 E HA -0.085 4.265 4.350 0.000 0.000 0.194 286 E C 1.930 178.503 176.600 -0.046 0.000 0.996 286 E CA 0.016 56.383 56.400 -0.055 0.000 0.869 286 E CB 0.192 29.845 29.700 -0.078 0.000 0.835 286 E HN 0.180 nan 8.360 nan 0.000 0.493 287 E N 1.755 121.925 120.200 -0.050 0.000 2.150 287 E HA -0.173 4.177 4.350 0.000 0.000 0.193 287 E C 1.193 177.777 176.600 -0.026 0.000 0.985 287 E CA 0.856 57.233 56.400 -0.039 0.000 0.814 287 E CB 0.081 29.756 29.700 -0.043 0.000 0.752 287 E HN 0.237 nan 8.360 nan 0.000 0.466 288 N N 0.868 119.555 118.700 -0.021 0.000 2.457 288 N HA 0.023 4.763 4.740 0.000 0.000 0.180 288 N C 0.809 176.313 175.510 -0.011 0.000 1.050 288 N CA 0.586 53.629 53.050 -0.012 0.000 0.906 288 N CB 0.539 39.024 38.487 -0.004 0.000 0.968 288 N HN 0.166 nan 8.380 nan 0.000 0.445 289 L N 0.000 121.214 121.223 -0.016 0.000 2.949 289 L HA 0.000 4.340 4.340 0.000 0.000 0.249 289 L CA 0.000 54.831 54.840 -0.016 0.000 0.813 289 L CB 0.000 42.052 42.059 -0.011 0.000 0.961 289 L HN 0.000 nan 8.230 nan 0.000 0.502