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 1tup_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 2.441 118.132 115.700 -0.015 0.000 2.544 95 S HA 0.238 4.709 4.470 0.000 0.000 0.290 95 S C 0.474 175.064 174.600 -0.017 0.000 1.276 95 S CA -0.168 58.021 58.200 -0.017 0.000 1.075 95 S CB -0.192 62.999 63.200 -0.015 0.000 0.849 95 S HN 0.700 nan 8.310 nan 0.000 0.494 96 S N 3.261 118.948 115.700 -0.022 0.000 2.579 96 S HA 0.485 4.955 4.470 0.000 0.000 0.275 96 S C 0.088 174.678 174.600 -0.018 0.000 1.345 96 S CA -0.825 57.363 58.200 -0.020 0.000 1.031 96 S CB 0.573 63.758 63.200 -0.025 0.000 0.892 96 S HN 0.709 nan 8.310 nan 0.000 0.529 97 V N -2.242 117.666 119.914 -0.011 0.000 3.159 97 V HA 0.682 4.802 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 -2.614 59.684 62.300 -0.004 0.000 1.037 97 V CB 0.231 32.058 31.823 0.008 0.000 1.060 97 V HN 0.689 nan 8.190 nan 0.000 0.437 98 P HA 0.317 nan 4.420 nan 0.000 0.268 98 P C -0.151 177.152 177.300 0.004 0.000 1.204 98 P CA 0.175 63.274 63.100 -0.001 0.000 0.768 98 P CB 0.349 32.046 31.700 -0.004 0.000 0.842 99 S N 1.889 117.593 115.700 0.007 0.000 2.562 99 S HA 0.098 4.568 4.470 0.000 0.000 0.281 99 S C 0.719 175.334 174.600 0.024 0.000 1.333 99 S CA -0.562 57.645 58.200 0.013 0.000 1.052 99 S CB 0.622 63.828 63.200 0.010 0.000 0.884 99 S HN 0.683 nan 8.310 nan 0.000 0.506 100 Q N 0.103 119.920 119.800 0.028 0.000 2.093 100 Q HA 0.182 4.522 4.340 0.000 0.000 0.217 100 Q C -0.737 175.295 176.000 0.055 0.000 0.785 100 Q CA -0.480 55.345 55.803 0.037 0.000 1.038 100 Q CB 0.312 29.062 28.738 0.020 0.000 1.190 100 Q HN 0.399 nan 8.270 nan 0.000 0.468 101 K N 1.957 122.391 120.400 0.058 0.000 2.270 101 K HA 0.244 4.564 4.320 0.000 0.000 0.276 101 K C -0.311 176.358 176.600 0.115 0.000 1.023 101 K CA -0.171 56.158 56.287 0.071 0.000 0.955 101 K CB 1.188 33.719 32.500 0.052 0.000 0.975 101 K HN 0.017 nan 8.250 nan 0.000 0.471 102 T N 2.849 117.475 114.554 0.119 0.000 2.853 102 T HA 0.015 4.365 4.350 0.000 0.000 0.298 102 T C -0.604 174.234 174.700 0.230 0.000 0.978 102 T CA 0.449 62.638 62.100 0.148 0.000 1.152 102 T CB -0.254 68.675 68.868 0.101 0.000 0.914 102 T HN 0.374 nan 8.240 nan 0.000 0.539 103 Y N 2.592 122.947 120.300 0.091 0.000 2.315 103 Y HA 0.271 4.821 4.550 0.000 0.000 0.324 103 Y C 0.757 176.745 175.900 0.147 0.000 1.062 103 Y CA -1.031 57.129 58.100 0.099 0.000 1.159 103 Y CB 1.022 39.540 38.460 0.096 0.000 1.145 103 Y HN 0.647 nan 8.280 nan 0.000 0.442 104 Q N 4.250 123.970 119.800 -0.133 0.000 2.230 104 Q HA 0.217 4.557 4.340 0.000 0.000 0.202 104 Q C 1.075 176.867 176.000 -0.347 0.000 0.963 104 Q CA 0.895 56.608 55.803 -0.151 0.000 0.866 104 Q CB 0.118 28.822 28.738 -0.057 0.000 0.931 104 Q HN 1.045 nan 8.270 nan 0.000 0.452 105 G N 0.311 108.557 108.800 -0.923 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 0.401 175.092 174.900 -0.348 0.000 1.415 105 G CA -0.135 44.444 45.100 -0.868 0.000 0.871 105 G HN 0.240 nan 8.290 nan 0.000 0.543 106 S N -0.715 114.783 115.700 -0.335 0.000 2.442 106 S HA -0.062 4.408 4.470 0.000 0.000 0.236 106 S C 1.461 175.741 174.600 -0.533 0.000 1.007 106 S CA 2.190 60.117 58.200 -0.455 0.000 0.965 106 S CB -0.160 62.681 63.200 -0.598 0.000 0.773 106 S HN 0.562 nan 8.310 nan 0.000 0.504 107 Y N 1.121 121.375 120.300 -0.076 0.000 2.493 107 Y HA 0.413 4.963 4.550 0.000 0.000 0.275 107 Y C 1.579 177.478 175.900 -0.001 0.000 1.183 107 Y CA -0.646 57.425 58.100 -0.049 0.000 1.258 107 Y CB -0.603 37.798 38.460 -0.097 0.000 1.108 107 Y HN 0.246 nan 8.280 nan 0.000 0.521 108 G N 1.277 110.118 108.800 0.068 0.000 2.366 108 G HA2 -0.366 3.594 3.960 0.000 0.000 0.299 108 G HA3 -0.366 3.594 3.960 0.000 0.000 0.299 108 G C -0.127 174.868 174.900 0.159 0.000 1.020 108 G CA -0.070 45.076 45.100 0.076 0.000 1.026 108 G HN 0.387 nan 8.290 nan 0.000 0.512 109 F N 1.322 121.273 119.950 0.001 0.000 2.502 109 F HA 0.620 5.147 4.527 0.000 0.000 0.371 109 F C 0.754 176.584 175.800 0.050 0.000 1.083 109 F CA -0.688 57.327 58.000 0.025 0.000 1.174 109 F CB 0.428 39.418 39.000 -0.017 0.000 1.096 109 F HN 0.305 nan 8.300 nan 0.000 0.545 110 R N 5.669 126.021 120.500 -0.248 0.000 2.837 110 R HA 0.639 4.980 4.340 0.000 0.000 0.271 110 R C -1.409 174.702 176.300 -0.315 0.000 0.993 110 R CA -1.111 54.810 56.100 -0.298 0.000 0.931 110 R CB 2.051 32.302 30.300 -0.081 0.000 1.206 110 R HN 0.623 nan 8.270 nan 0.000 0.474 111 L N 0.732 121.776 121.223 -0.299 0.000 2.325 111 L HA 0.707 5.047 4.340 0.000 0.000 0.278 111 L C 0.319 177.023 176.870 -0.276 0.000 1.023 111 L CA -0.597 54.084 54.840 -0.266 0.000 0.811 111 L CB 2.047 43.922 42.059 -0.305 0.000 1.249 111 L HN 0.810 nan 8.230 nan 0.000 0.431 112 G N 1.225 109.837 108.800 -0.313 0.000 2.714 112 G HA2 0.786 4.746 3.960 0.000 0.000 0.292 112 G HA3 0.786 4.746 3.960 0.000 0.000 0.292 112 G C -1.640 172.783 174.900 -0.794 0.000 1.308 112 G CA -0.341 44.586 45.100 -0.290 0.000 0.964 112 G HN 0.322 nan 8.290 nan 0.000 0.484 113 F N -1.549 118.291 119.950 -0.185 0.000 2.662 113 F HA 0.524 5.051 4.527 0.000 0.000 0.312 113 F C -0.530 175.094 175.800 -0.293 0.000 1.113 113 F CA -0.910 56.917 58.000 -0.289 0.000 0.951 113 F CB 1.873 40.496 39.000 -0.629 0.000 1.344 113 F HN 0.248 nan 8.300 nan 0.000 0.462 114 L N 2.417 123.621 121.223 -0.032 0.000 2.349 114 L HA 0.281 4.621 4.340 0.000 0.000 0.275 114 L C 0.035 176.820 176.870 -0.141 0.000 1.115 114 L CA -0.463 54.261 54.840 -0.193 0.000 0.820 114 L CB 0.195 42.230 42.059 -0.041 0.000 1.135 114 L HN 0.403 nan 8.230 nan 0.000 0.445 115 H N 3.261 122.400 119.070 0.114 0.000 2.882 115 H HA 0.234 4.790 4.556 0.000 0.000 0.258 115 H C 0.728 176.102 175.328 0.077 0.000 1.579 115 H CA -0.191 55.919 56.048 0.104 0.000 1.340 115 H CB 0.070 29.883 29.762 0.085 0.000 1.645 115 H HN 0.559 nan 8.280 nan 0.000 0.541 116 S N 1.428 117.214 115.700 0.144 0.000 2.470 116 S HA 0.162 4.632 4.470 0.000 0.000 0.225 116 S C 1.423 176.068 174.600 0.075 0.000 1.006 116 S CA 0.328 58.583 58.200 0.092 0.000 0.934 116 S CB 0.298 63.543 63.200 0.075 0.000 0.778 116 S HN 1.008 nan 8.310 nan 0.000 0.517 117 G N 1.226 110.072 108.800 0.077 0.000 2.728 117 G HA2 -0.184 3.776 3.960 0.000 0.000 0.294 117 G HA3 -0.184 3.776 3.960 0.000 0.000 0.294 117 G C 0.178 175.082 174.900 0.007 0.000 1.342 117 G CA -0.089 45.033 45.100 0.036 0.000 0.866 117 G HN 0.651 nan 8.290 nan 0.000 0.534 118 T N -2.110 112.433 114.554 -0.019 0.000 3.200 118 T HA 0.734 5.084 4.350 0.000 0.000 0.284 118 T C 1.077 175.755 174.700 -0.037 0.000 1.009 118 T CA 1.345 63.416 62.100 -0.048 0.000 0.907 118 T CB 0.366 69.180 68.868 -0.090 0.000 1.120 118 T HN 2.242 nan 8.240 nan 0.000 0.534 119 A N 1.850 124.660 122.820 -0.016 0.000 2.492 119 A HA 0.353 4.673 4.320 0.000 0.000 0.236 119 A C 1.335 178.911 177.584 -0.013 0.000 1.078 119 A CA -0.244 51.786 52.037 -0.012 0.000 0.773 119 A CB 0.256 19.256 19.000 -0.002 0.000 1.023 119 A HN 0.359 nan 8.150 nan 0.000 0.504 120 K N 0.661 121.054 120.400 -0.011 0.000 2.360 120 K HA -0.088 4.232 4.320 0.000 0.000 0.201 120 K C 1.744 178.344 176.600 0.001 0.000 1.046 120 K CA 1.747 58.029 56.287 -0.008 0.000 0.940 120 K CB -0.121 32.374 32.500 -0.008 0.000 0.748 120 K HN 0.691 nan 8.250 nan 0.000 0.465 121 S N -0.478 115.225 115.700 0.004 0.000 2.558 121 S HA 0.079 4.549 4.470 0.000 0.000 0.217 121 S C 0.682 175.291 174.600 0.016 0.000 0.975 121 S CA -0.493 57.713 58.200 0.011 0.000 0.912 121 S CB -0.148 63.059 63.200 0.011 0.000 0.776 121 S HN -0.099 nan 8.310 nan 0.000 0.526 122 V N 2.625 122.548 119.914 0.015 0.000 2.673 122 V HA 0.061 4.181 4.120 0.000 0.000 0.303 122 V C 1.408 177.523 176.094 0.035 0.000 1.046 122 V CA 0.601 62.915 62.300 0.024 0.000 1.126 122 V CB 0.960 32.797 31.823 0.024 0.000 0.934 122 V HN 0.390 nan 8.190 nan 0.000 0.487 123 T N 2.357 116.936 114.554 0.043 0.000 3.014 123 T HA 0.127 4.477 4.350 0.000 0.000 0.250 123 T C 0.096 174.841 174.700 0.075 0.000 1.060 123 T CA 0.497 62.629 62.100 0.053 0.000 1.040 123 T CB 0.058 68.950 68.868 0.040 0.000 0.971 123 T HN 0.765 nan 8.240 nan 0.000 0.497 124 C N 1.137 120.486 119.300 0.080 0.000 3.050 124 C HA 0.637 5.097 4.460 0.000 0.000 0.416 124 C C -0.951 174.106 174.990 0.112 0.000 0.994 124 C CA -0.522 58.561 59.018 0.108 0.000 1.222 124 C CB 0.666 28.468 27.740 0.103 0.000 1.612 124 C HN 0.235 nan 8.230 nan 0.000 0.550 125 T N 4.367 119.010 114.554 0.148 0.000 2.993 125 T HA 0.611 4.961 4.350 0.000 0.000 0.312 125 T C -1.764 173.065 174.700 0.215 0.000 1.115 125 T CA -0.213 61.976 62.100 0.149 0.000 1.027 125 T CB 1.295 70.212 68.868 0.082 0.000 1.116 125 T HN 0.858 nan 8.240 nan 0.000 0.464 126 Y N 3.394 123.700 120.300 0.010 0.000 2.377 126 Y HA 0.659 5.209 4.550 0.000 0.000 0.339 126 Y C -0.094 175.789 175.900 -0.029 0.000 1.011 126 Y CA -0.670 57.370 58.100 -0.101 0.000 1.093 126 Y CB 1.734 39.950 38.460 -0.406 0.000 1.201 126 Y HN 0.553 nan 8.280 nan 0.000 0.455 127 S N 8.304 123.637 115.700 -0.611 0.000 2.423 127 S HA 0.349 4.819 4.470 0.000 0.000 0.317 127 S C -1.994 172.117 174.600 -0.815 0.000 1.065 127 S CA -1.733 56.181 58.200 -0.477 0.000 1.111 127 S CB 0.812 63.925 63.200 -0.145 0.000 0.968 127 S HN 0.665 nan 8.310 nan 0.000 0.474 128 P HA -0.075 nan 4.420 nan 0.000 0.217 128 P C 1.207 178.431 177.300 -0.127 0.000 1.148 128 P CA 1.310 64.311 63.100 -0.166 0.000 0.828 128 P CB 0.014 31.777 31.700 0.105 0.000 0.783 129 A N -1.487 121.259 122.820 -0.122 0.000 2.067 129 A HA -0.027 4.294 4.320 0.000 0.000 0.217 129 A C 1.900 179.440 177.584 -0.073 0.000 1.156 129 A CA 1.040 53.035 52.037 -0.070 0.000 0.683 129 A CB -0.978 17.991 19.000 -0.052 0.000 0.808 129 A HN 0.094 nan 8.150 nan 0.000 0.455 130 L N -0.756 120.392 121.223 -0.124 0.000 2.638 130 L HA 0.232 4.572 4.340 0.000 0.000 0.232 130 L C 0.868 177.668 176.870 -0.118 0.000 1.099 130 L CA 0.616 55.403 54.840 -0.088 0.000 0.883 130 L CB -1.150 40.882 42.059 -0.046 0.000 1.136 130 L HN 0.673 nan 8.230 nan 0.000 0.492 131 N N 0.685 119.261 118.700 -0.206 0.000 2.721 131 N HA -0.266 4.474 4.740 0.000 0.000 0.249 131 N C 0.164 175.596 175.510 -0.129 0.000 1.072 131 N CA 0.483 53.464 53.050 -0.116 0.000 0.710 131 N CB -0.385 38.160 38.487 0.096 0.000 0.993 131 N HN 0.306 nan 8.380 nan 0.000 0.547 132 K N 1.142 121.310 120.400 -0.387 0.000 2.397 132 K HA 0.391 4.711 4.320 0.000 0.000 0.253 132 K C -0.559 175.830 176.600 -0.352 0.000 0.932 132 K CA -0.713 55.396 56.287 -0.296 0.000 0.795 132 K CB 1.292 33.615 32.500 -0.294 0.000 1.159 132 K HN 0.226 nan 8.250 nan 0.000 0.424 133 M N 4.779 124.261 119.600 -0.196 0.000 2.264 133 M HA 0.397 4.877 4.480 0.000 0.000 0.352 133 M C -1.648 174.471 176.300 -0.303 0.000 1.173 133 M CA -0.464 54.773 55.300 -0.104 0.000 1.075 133 M CB 0.544 33.144 32.600 0.001 0.000 1.621 133 M HN 0.540 nan 8.290 nan 0.000 0.457 134 F N 4.561 124.483 119.950 -0.047 0.000 2.467 134 F HA 0.591 5.118 4.527 0.000 0.000 0.336 134 F C -0.062 175.727 175.800 -0.018 0.000 1.123 134 F CA -0.493 57.479 58.000 -0.046 0.000 0.964 134 F CB 1.426 40.399 39.000 -0.045 0.000 1.136 134 F HN 0.777 nan 8.300 nan 0.000 0.447 135 C N 0.892 120.253 119.300 0.102 0.000 3.171 135 C HA 0.714 5.174 4.460 0.000 0.000 0.308 135 C C -0.706 174.341 174.990 0.095 0.000 1.334 135 C CA -1.126 57.955 59.018 0.104 0.000 1.473 135 C CB 1.325 29.132 27.740 0.112 0.000 1.866 135 C HN 0.823 nan 8.230 nan 0.000 0.465 136 Q N 0.421 120.281 119.800 0.101 0.000 2.221 136 Q HA 0.495 4.835 4.340 0.000 0.000 0.242 136 Q C -0.515 175.543 176.000 0.096 0.000 0.940 136 Q CA -0.553 55.302 55.803 0.086 0.000 0.896 136 Q CB 1.424 30.206 28.738 0.073 0.000 1.226 136 Q HN 0.762 nan 8.270 nan 0.000 0.463 137 L N 1.885 123.153 121.223 0.075 0.000 2.513 137 L HA 0.049 4.389 4.340 0.000 0.000 0.272 137 L C 0.344 177.253 176.870 0.066 0.000 1.187 137 L CA 0.923 55.801 54.840 0.063 0.000 0.895 137 L CB 0.119 42.191 42.059 0.023 0.000 1.147 137 L HN 1.055 nan 8.230 nan 0.000 0.483 138 A N 3.020 125.887 122.820 0.079 0.000 3.153 138 A HA -0.188 4.132 4.320 0.000 0.000 0.265 138 A C 0.390 178.022 177.584 0.079 0.000 1.212 138 A CA 1.285 53.364 52.037 0.070 0.000 1.018 138 A CB -1.594 17.432 19.000 0.044 0.000 1.130 138 A HN 0.669 nan 8.150 nan 0.000 0.873 139 K N 0.219 120.678 120.400 0.097 0.000 2.106 139 K HA 0.520 4.840 4.320 0.000 0.000 0.246 139 K C 0.269 176.923 176.600 0.091 0.000 0.987 139 K CA -0.244 56.092 56.287 0.080 0.000 0.904 139 K CB 0.457 32.998 32.500 0.069 0.000 1.071 139 K HN 0.269 nan 8.250 nan 0.000 0.453 140 T N 1.039 115.618 114.554 0.041 0.000 2.928 140 T HA 0.027 4.377 4.350 0.000 0.000 0.305 140 T C -0.128 174.586 174.700 0.023 0.000 1.035 140 T CA 0.205 62.300 62.100 -0.010 0.000 1.145 140 T CB -0.181 68.596 68.868 -0.152 0.000 0.963 140 T HN 0.439 nan 8.240 nan 0.000 0.545 141 C N 7.407 126.758 119.300 0.085 0.000 2.534 141 C HA 0.405 4.865 4.460 0.000 0.000 0.309 141 C C -2.294 172.799 174.990 0.171 0.000 1.072 141 C CA -1.586 57.544 59.018 0.187 0.000 1.441 141 C CB 0.556 28.542 27.740 0.411 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 -0.873 176.527 177.300 0.168 0.000 1.238 142 P CA -0.009 63.160 63.100 0.115 0.000 0.794 142 P CB 1.285 33.002 31.700 0.028 0.000 0.955 143 V N 3.490 123.502 119.914 0.164 0.000 2.525 143 V HA 0.252 4.372 4.120 0.000 0.000 0.299 143 V C -0.128 175.944 176.094 -0.038 0.000 1.034 143 V CA -0.517 61.807 62.300 0.041 0.000 0.863 143 V CB 1.722 33.716 31.823 0.286 0.000 0.999 143 V HN 0.441 nan 8.190 nan 0.000 0.423 144 Q N 3.823 123.512 119.800 -0.186 0.000 2.278 144 Q HA 0.590 4.930 4.340 0.000 0.000 0.257 144 Q C -1.151 174.802 176.000 -0.078 0.000 0.928 144 Q CA -0.522 55.203 55.803 -0.130 0.000 0.932 144 Q CB 1.624 30.345 28.738 -0.029 0.000 1.221 144 Q HN 0.459 nan 8.270 nan 0.000 0.434 145 L N 3.055 124.227 121.223 -0.085 0.000 2.275 145 L HA 0.419 4.759 4.340 0.000 0.000 0.288 145 L C -1.022 175.761 176.870 -0.144 0.000 1.046 145 L CA -0.371 54.530 54.840 0.101 0.000 0.805 145 L CB 0.269 42.490 42.059 0.270 0.000 1.193 145 L HN 0.610 nan 8.230 nan 0.000 0.426 146 W N 3.669 125.030 121.300 0.103 0.000 2.529 146 W HA 0.732 5.392 4.660 0.000 0.000 0.321 146 W C -0.376 176.230 176.519 0.145 0.000 1.047 146 W CA -0.565 56.824 57.345 0.072 0.000 1.216 146 W CB 1.868 31.320 29.460 -0.012 0.000 1.357 146 W HN 0.172 nan 8.180 nan 0.000 0.489 147 V N 3.230 123.316 119.914 0.287 0.000 2.925 147 V HA 0.240 4.361 4.120 0.000 0.000 0.311 147 V C -0.327 175.888 176.094 0.203 0.000 1.104 147 V CA -0.411 62.028 62.300 0.232 0.000 0.954 147 V CB 2.545 34.451 31.823 0.138 0.000 1.022 147 V HN 0.540 nan 8.190 nan 0.000 0.427 148 D N 1.415 121.921 120.400 0.176 0.000 2.346 148 D HA 0.170 4.810 4.640 0.000 0.000 0.206 148 D C 0.371 176.745 176.300 0.122 0.000 1.001 148 D CA 0.967 55.050 54.000 0.139 0.000 0.871 148 D CB 0.661 41.522 40.800 0.101 0.000 0.943 148 D HN 0.649 nan 8.370 nan 0.000 0.518 149 S N -1.036 114.756 115.700 0.153 0.000 2.541 149 S HA 0.433 4.903 4.470 0.000 0.000 0.271 149 S C -0.291 174.411 174.600 0.170 0.000 1.133 149 S CA -0.957 57.341 58.200 0.163 0.000 0.876 149 S CB 1.695 65.004 63.200 0.183 0.000 1.105 149 S HN 0.002 nan 8.310 nan 0.000 0.470 150 T N 0.647 115.266 114.554 0.108 0.000 2.870 150 T HA 0.534 4.884 4.350 0.000 0.000 0.300 150 T C -2.557 172.046 174.700 -0.161 0.000 0.989 150 T CA -1.165 60.949 62.100 0.024 0.000 1.139 150 T CB -0.207 68.704 68.868 0.072 0.000 0.920 150 T HN 0.435 nan 8.240 nan 0.000 0.537 151 P HA 0.288 nan 4.420 nan 0.000 0.273 151 P C -2.271 174.775 177.300 -0.424 0.000 1.250 151 P CA -1.413 61.121 63.100 -0.943 0.000 0.793 151 P CB -0.666 30.387 31.700 -1.078 0.000 1.011 152 P HA 0.214 nan 4.420 nan 0.000 0.272 152 P C -2.478 174.765 177.300 -0.095 0.000 1.254 152 P CA -1.268 61.748 63.100 -0.141 0.000 0.795 152 P CB -1.375 30.272 31.700 -0.088 0.000 1.022 153 P HA 0.230 nan 4.420 nan 0.000 0.282 153 P C 0.699 177.981 177.300 -0.029 0.000 1.249 153 P CA 0.329 63.415 63.100 -0.024 0.000 0.806 153 P CB 0.430 32.120 31.700 -0.016 0.000 0.984 154 G N 0.848 109.636 108.800 -0.020 0.000 2.176 154 G HA2 -0.201 3.760 3.960 0.000 0.000 0.232 154 G HA3 -0.201 3.760 3.960 0.000 0.000 0.232 154 G C 0.247 175.129 174.900 -0.030 0.000 0.986 154 G CA -0.004 45.082 45.100 -0.023 0.000 0.643 154 G HN 0.640 nan 8.290 nan 0.000 0.522 155 T N 1.435 115.966 114.554 -0.037 0.000 2.902 155 T HA 0.477 4.827 4.350 0.000 0.000 0.301 155 T C 0.683 175.377 174.700 -0.010 0.000 1.012 155 T CA 0.473 62.528 62.100 -0.075 0.000 1.151 155 T CB 0.886 69.622 68.868 -0.220 0.000 0.946 155 T HN 0.496 nan 8.240 nan 0.000 0.542 156 R N 1.291 121.764 120.500 -0.047 0.000 2.803 156 R HA 0.702 5.042 4.340 0.000 0.000 0.276 156 R C -1.245 175.029 176.300 -0.043 0.000 0.978 156 R CA -0.820 55.266 56.100 -0.023 0.000 0.939 156 R CB 1.832 32.115 30.300 -0.029 0.000 1.179 156 R HN 0.388 nan 8.270 nan 0.000 0.472 157 V N 2.006 121.916 119.914 -0.007 0.000 2.444 157 V HA 0.511 4.631 4.120 0.000 0.000 0.294 157 V C -0.410 175.714 176.094 0.050 0.000 1.022 157 V CA -0.814 61.491 62.300 0.008 0.000 0.850 157 V CB 1.448 33.313 31.823 0.069 0.000 0.992 157 V HN 0.632 nan 8.190 nan 0.000 0.426 158 R N 3.155 123.687 120.500 0.053 0.000 2.637 158 R HA 0.861 5.202 4.340 0.000 0.000 0.291 158 R C -0.700 175.653 176.300 0.089 0.000 0.963 158 R CA -0.342 55.797 56.100 0.065 0.000 0.901 158 R CB 1.944 32.263 30.300 0.032 0.000 1.160 158 R HN 0.852 nan 8.270 nan 0.000 0.457 159 A N 4.651 127.515 122.820 0.074 0.000 2.365 159 A HA 0.676 4.996 4.320 0.000 0.000 0.318 159 A C -1.123 176.443 177.584 -0.029 0.000 1.091 159 A CA -0.785 51.246 52.037 -0.009 0.000 0.763 159 A CB 1.667 20.571 19.000 -0.161 0.000 1.248 159 A HN 0.781 nan 8.150 nan 0.000 0.442 160 M N 2.097 121.659 119.600 -0.063 0.000 2.371 160 M HA 0.646 5.126 4.480 0.000 0.000 0.287 160 M C -1.115 175.124 176.300 -0.102 0.000 1.149 160 M CA -0.465 54.800 55.300 -0.059 0.000 0.929 160 M CB 1.996 34.577 32.600 -0.032 0.000 1.683 160 M HN 0.957 nan 8.290 nan 0.000 0.470 161 A N 5.311 128.069 122.820 -0.103 0.000 2.305 161 A HA 0.863 5.184 4.320 0.000 0.000 0.322 161 A C -0.887 176.591 177.584 -0.176 0.000 1.187 161 A CA -0.719 51.232 52.037 -0.144 0.000 0.825 161 A CB 0.521 19.449 19.000 -0.120 0.000 1.164 161 A HN 0.914 nan 8.150 nan 0.000 0.498 162 I N -1.646 118.809 120.570 -0.192 0.000 2.865 162 I HA 0.622 4.792 4.170 0.000 0.000 0.302 162 I C -1.313 174.686 176.117 -0.198 0.000 1.140 162 I CA -1.126 60.078 61.300 -0.160 0.000 1.021 162 I CB 1.587 39.553 38.000 -0.055 0.000 1.233 162 I HN 0.561 nan 8.210 nan 0.000 0.427 163 Y N 2.755 123.051 120.300 -0.007 0.000 2.497 163 Y HA 0.141 4.691 4.550 0.000 0.000 0.334 163 Y C 1.533 177.440 175.900 0.013 0.000 1.199 163 Y CA 0.220 58.323 58.100 0.004 0.000 1.425 163 Y CB 0.893 39.378 38.460 0.042 0.000 1.291 163 Y HN 0.654 nan 8.280 nan 0.000 0.562 164 K N 1.399 121.892 120.400 0.157 0.000 2.057 164 K HA -0.119 4.201 4.320 0.000 0.000 0.206 164 K C -0.056 176.608 176.600 0.107 0.000 1.050 164 K CA 0.946 57.288 56.287 0.090 0.000 0.935 164 K CB 0.107 32.638 32.500 0.051 0.000 0.715 164 K HN 0.726 nan 8.250 nan 0.000 0.439 165 Q N 0.370 120.266 119.800 0.159 0.000 2.352 165 Q HA 0.000 4.340 4.340 0.000 0.000 0.260 165 Q C 1.096 177.145 176.000 0.081 0.000 0.976 165 Q CA 0.002 55.879 55.803 0.124 0.000 0.881 165 Q CB 1.534 30.383 28.738 0.185 0.000 1.235 165 Q HN 0.289 nan 8.270 nan 0.000 0.419 166 S N 1.555 117.268 115.700 0.021 0.000 2.399 166 S HA -0.237 4.233 4.470 0.000 0.000 0.231 166 S C 1.619 176.187 174.600 -0.052 0.000 1.022 166 S CA 1.241 59.440 58.200 -0.003 0.000 0.983 166 S CB -0.128 63.063 63.200 -0.014 0.000 0.803 166 S HN 0.781 nan 8.310 nan 0.000 0.480 167 Q N 1.311 121.026 119.800 -0.142 0.000 2.439 167 Q HA -0.133 4.207 4.340 0.000 0.000 0.211 167 Q C 0.471 176.220 176.000 -0.418 0.000 0.978 167 Q CA 1.674 57.297 55.803 -0.302 0.000 0.897 167 Q CB -0.726 27.782 28.738 -0.383 0.000 0.956 167 Q HN 0.894 nan 8.270 nan 0.000 0.483 168 H N -1.405 117.637 119.070 -0.046 0.000 3.233 168 H HA 0.330 4.886 4.556 0.000 0.000 0.263 168 H C 1.384 176.723 175.328 0.018 0.000 1.168 168 H CA -0.102 55.885 56.048 -0.103 0.000 1.159 168 H CB 0.504 30.101 29.762 -0.275 0.000 1.593 168 H HN 0.039 nan 8.280 nan 0.000 0.580 169 M N 0.854 120.541 119.600 0.145 0.000 2.267 169 M HA -0.140 4.340 4.480 0.000 0.000 0.263 169 M C 1.733 178.103 176.300 0.117 0.000 1.063 169 M CA 1.748 57.133 55.300 0.143 0.000 1.090 169 M CB 0.096 32.743 32.600 0.078 0.000 1.392 169 M HN 0.352 nan 8.290 nan 0.000 0.422 170 T N -2.934 111.669 114.554 0.082 0.000 3.113 170 T HA 0.040 4.390 4.350 0.000 0.000 0.256 170 T C 0.552 175.305 174.700 0.088 0.000 1.131 170 T CA -0.014 62.122 62.100 0.061 0.000 1.074 170 T CB -0.231 68.653 68.868 0.028 0.000 0.944 170 T HN 0.393 nan 8.240 nan 0.000 0.516 171 E N 1.534 121.818 120.200 0.141 0.000 2.200 171 E HA 0.368 4.718 4.350 0.000 0.000 0.283 171 E C -0.875 175.879 176.600 0.256 0.000 1.015 171 E CA -0.566 55.936 56.400 0.171 0.000 0.819 171 E CB 1.190 30.943 29.700 0.088 0.000 1.081 171 E HN 0.076 nan 8.360 nan 0.000 0.397 172 V N 5.153 125.153 119.914 0.144 0.000 2.521 172 V HA 0.010 4.130 4.120 0.000 0.000 0.286 172 V C 0.244 176.370 176.094 0.054 0.000 1.034 172 V CA -0.355 61.965 62.300 0.034 0.000 1.045 172 V CB 1.152 32.935 31.823 -0.068 0.000 0.974 172 V HN 0.479 nan 8.190 nan 0.000 0.480 173 V N 7.902 127.769 119.914 -0.078 0.000 2.508 173 V HA 0.415 4.535 4.120 0.000 0.000 0.281 173 V C 0.479 176.534 176.094 -0.064 0.000 1.041 173 V CA 0.005 62.214 62.300 -0.151 0.000 1.016 173 V CB 0.420 31.998 31.823 -0.408 0.000 0.984 173 V HN 1.072 nan 8.190 nan 0.000 0.478 174 R N 3.769 124.298 120.500 0.048 0.000 2.752 174 R HA 0.637 4.977 4.340 0.000 0.000 0.271 174 R C -0.946 175.444 176.300 0.151 0.000 1.026 174 R CA -1.214 54.966 56.100 0.135 0.000 0.901 174 R CB 1.685 32.082 30.300 0.162 0.000 1.243 174 R HN 0.433 nan 8.270 nan 0.000 0.463 175 R N 0.455 121.060 120.500 0.176 0.000 2.594 175 R HA 0.177 4.518 4.340 0.000 0.000 0.272 175 R C 0.566 176.968 176.300 0.171 0.000 1.074 175 R CA -0.084 56.122 56.100 0.177 0.000 1.105 175 R CB 0.379 30.788 30.300 0.181 0.000 1.008 175 R HN 0.793 nan 8.270 nan 0.000 0.472 176 C N 1.867 121.283 119.300 0.193 0.000 2.767 176 C HA 0.186 4.647 4.460 0.000 0.000 0.353 176 C C -1.052 174.015 174.990 0.129 0.000 1.376 176 C CA -1.383 57.727 59.018 0.153 0.000 2.284 176 C CB 0.149 27.985 27.740 0.161 0.000 2.535 176 C HN 0.612 nan 8.230 nan 0.000 0.745 177 P HA -0.149 nan 4.420 nan 0.000 0.216 177 P C 1.708 179.034 177.300 0.044 0.000 1.153 177 P CA 1.886 65.023 63.100 0.063 0.000 0.844 177 P CB -0.460 31.268 31.700 0.046 0.000 0.787 178 H N 0.080 119.114 119.070 -0.060 0.000 2.289 178 H HA -0.214 4.342 4.556 0.000 0.000 0.294 178 H C 1.905 177.150 175.328 -0.138 0.000 1.095 178 H CA 2.162 58.125 56.048 -0.143 0.000 1.256 178 H CB -0.591 29.002 29.762 -0.282 0.000 1.359 178 H HN 0.234 nan 8.280 nan 0.000 0.487 179 H N 0.218 119.353 119.070 0.107 0.000 2.293 179 H HA -0.126 4.430 4.556 0.000 0.000 0.300 179 H C 2.538 177.860 175.328 -0.010 0.000 1.082 179 H CA 1.624 57.703 56.048 0.053 0.000 1.308 179 H CB -0.038 29.802 29.762 0.129 0.000 1.375 179 H HN 0.664 nan 8.280 nan 0.000 0.495 180 E N 1.273 121.542 120.200 0.115 0.000 2.171 180 E HA -0.232 4.118 4.350 0.000 0.000 0.197 180 E C 1.877 178.476 176.600 -0.001 0.000 0.997 180 E CA 1.177 57.610 56.400 0.056 0.000 0.810 180 E CB -0.201 29.532 29.700 0.055 0.000 0.738 180 E HN 0.404 nan 8.360 nan 0.000 0.467 181 R N -0.068 120.408 120.500 -0.040 0.000 2.307 181 R HA 0.134 4.474 4.340 0.000 0.000 0.199 181 R C 0.274 176.508 176.300 -0.110 0.000 1.000 181 R CA -0.090 55.961 56.100 -0.082 0.000 1.023 181 R CB -0.035 30.200 30.300 -0.108 0.000 0.908 181 R HN 0.165 nan 8.270 nan 0.000 0.473 182 C N 1.106 120.346 119.300 -0.100 0.000 2.652 182 C HA 0.117 4.577 4.460 0.000 0.000 0.412 182 C C 0.777 175.746 174.990 -0.035 0.000 1.294 182 C CA -0.308 58.664 59.018 -0.076 0.000 2.127 182 C CB 0.930 28.683 27.740 0.021 0.000 2.691 182 C HN 0.325 nan 8.230 nan 0.000 0.615 183 S N 2.472 118.155 115.700 -0.029 0.000 2.642 183 S HA 0.228 4.698 4.470 0.000 0.000 0.309 183 S C 0.173 174.770 174.600 -0.005 0.000 1.125 183 S CA -0.313 57.874 58.200 -0.021 0.000 1.055 183 S CB -0.140 63.048 63.200 -0.018 0.000 1.157 183 S HN 0.889 nan 8.310 nan 0.000 0.513 184 D N -0.259 120.138 120.400 -0.006 0.000 2.651 184 D HA 0.069 4.709 4.640 0.000 0.000 0.280 184 D C 0.076 176.368 176.300 -0.015 0.000 1.496 184 D CA -0.356 53.645 54.000 0.003 0.000 0.792 184 D CB -0.285 40.530 40.800 0.025 0.000 1.144 184 D HN 0.298 nan 8.370 nan 0.000 0.470 185 S N 1.090 116.771 115.700 -0.031 0.000 2.537 185 S HA 0.096 4.566 4.470 0.000 0.000 0.286 185 S C 0.818 175.394 174.600 -0.040 0.000 1.299 185 S CA -0.058 58.110 58.200 -0.053 0.000 1.067 185 S CB 0.546 63.707 63.200 -0.064 0.000 0.864 185 S HN 0.320 nan 8.310 nan 0.000 0.494 186 D N 2.961 123.334 120.400 -0.045 0.000 2.328 186 D HA 0.170 4.810 4.640 0.000 0.000 0.221 186 D C 1.275 177.557 176.300 -0.030 0.000 1.072 186 D CA 0.646 54.632 54.000 -0.023 0.000 0.850 186 D CB -0.528 40.271 40.800 -0.002 0.000 0.922 186 D HN 0.816 nan 8.370 nan 0.000 0.516 187 G N 0.272 109.040 108.800 -0.054 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 0.871 175.733 174.900 -0.063 0.000 0.987 187 G CA 0.618 45.686 45.100 -0.052 0.000 0.625 187 G HN 0.440 nan 8.290 nan 0.000 0.532 188 L N -0.264 120.916 121.223 -0.072 0.000 2.624 188 L HA 0.661 5.001 4.340 0.000 0.000 0.222 188 L C 1.749 178.443 176.870 -0.294 0.000 1.046 188 L CA 0.567 55.373 54.840 -0.057 0.000 0.872 188 L CB -0.174 41.943 42.059 0.096 0.000 1.190 188 L HN 0.379 nan 8.230 nan 0.000 0.487 189 A N 0.972 123.499 122.820 -0.488 0.000 2.340 189 A HA 0.544 4.864 4.320 0.000 0.000 0.268 189 A C -2.369 174.755 177.584 -0.766 0.000 1.100 189 A CA -1.048 50.311 52.037 -1.130 0.000 0.803 189 A CB -0.354 18.092 19.000 -0.923 0.000 1.043 189 A HN -0.088 nan 8.150 nan 0.000 0.488 190 P HA 0.208 nan 4.420 nan 0.000 0.276 190 P C -1.907 175.147 177.300 -0.411 0.000 1.230 190 P CA -1.363 61.369 63.100 -0.614 0.000 0.776 190 P CB 0.433 31.707 31.700 -0.711 0.000 0.888 191 P HA -0.210 nan 4.420 nan 0.000 0.220 191 P C 0.588 177.865 177.300 -0.037 0.000 1.144 191 P CA 1.656 64.687 63.100 -0.116 0.000 0.800 191 P CB 0.043 31.696 31.700 -0.078 0.000 0.772 192 Q N -1.934 117.856 119.800 -0.016 0.000 2.408 192 Q HA 0.054 4.394 4.340 0.000 0.000 0.205 192 Q C 0.812 176.929 176.000 0.195 0.000 0.919 192 Q CA 0.298 56.166 55.803 0.109 0.000 0.932 192 Q CB -1.016 27.827 28.738 0.175 0.000 1.058 192 Q HN 0.517 nan 8.270 nan 0.000 0.517 193 H N 1.060 120.053 119.070 -0.128 0.000 2.803 193 H HA 0.038 4.594 4.556 0.000 0.000 0.330 193 H C 0.763 176.121 175.328 0.049 0.000 1.057 193 H CA -0.315 55.718 56.048 -0.025 0.000 1.458 193 H CB 1.439 31.161 29.762 -0.065 0.000 1.470 193 H HN 0.110 nan 8.280 nan 0.000 0.560 194 L N 4.460 125.801 121.223 0.197 0.000 2.109 194 L HA 0.073 4.413 4.340 0.000 0.000 0.207 194 L C 0.416 177.331 176.870 0.075 0.000 1.086 194 L CA 1.432 56.352 54.840 0.133 0.000 0.760 194 L CB 0.158 42.290 42.059 0.122 0.000 0.910 194 L HN 0.540 nan 8.230 nan 0.000 0.437 195 I N 1.262 121.868 120.570 0.059 0.000 2.354 195 I HA 0.274 4.444 4.170 0.000 0.000 0.292 195 I C -0.101 176.114 176.117 0.163 0.000 0.989 195 I CA -0.425 60.837 61.300 -0.065 0.000 1.188 195 I CB 1.460 39.357 38.000 -0.172 0.000 1.342 195 I HN 0.090 nan 8.210 nan 0.000 0.457 196 R N 4.299 124.876 120.500 0.127 0.000 2.892 196 R HA 0.785 5.125 4.340 0.000 0.000 0.265 196 R C -1.280 175.142 176.300 0.204 0.000 1.025 196 R CA -1.034 55.224 56.100 0.263 0.000 0.982 196 R CB 2.712 33.124 30.300 0.187 0.000 1.185 196 R HN 0.286 nan 8.270 nan 0.000 0.484 197 V N 1.248 121.248 119.914 0.143 0.000 2.448 197 V HA 0.210 4.330 4.120 0.000 0.000 0.295 197 V C -0.181 175.911 176.094 -0.004 0.000 1.025 197 V CA -0.597 61.687 62.300 -0.027 0.000 0.859 197 V CB 1.620 33.345 31.823 -0.163 0.000 0.988 197 V HN 0.658 nan 8.190 nan 0.000 0.431 198 E N 2.901 123.091 120.200 -0.018 0.000 2.301 198 E HA 0.471 4.821 4.350 0.000 0.000 0.275 198 E C 0.930 177.509 176.600 -0.035 0.000 1.030 198 E CA 0.371 56.783 56.400 0.020 0.000 0.852 198 E CB 1.300 31.057 29.700 0.095 0.000 1.060 198 E HN 1.030 nan 8.360 nan 0.000 0.401 199 G N 3.900 112.687 108.800 -0.021 0.000 2.395 199 G HA2 -0.275 3.685 3.960 0.000 0.000 0.300 199 G HA3 -0.275 3.685 3.960 0.000 0.000 0.300 199 G C -0.182 174.661 174.900 -0.096 0.000 0.998 199 G CA 0.765 45.833 45.100 -0.053 0.000 1.046 199 G HN 0.458 nan 8.290 nan 0.000 0.513 200 N N -0.303 118.347 118.700 -0.083 0.000 2.621 200 N HA 0.207 4.947 4.740 0.000 0.000 0.271 200 N C 1.136 176.607 175.510 -0.066 0.000 1.181 200 N CA -0.714 52.276 53.050 -0.100 0.000 0.805 200 N CB 0.699 39.101 38.487 -0.142 0.000 1.351 200 N HN 0.052 nan 8.380 nan 0.000 0.539 201 L N 1.892 123.083 121.223 -0.054 0.000 2.549 201 L HA 0.031 4.371 4.340 0.000 0.000 0.229 201 L C 1.486 178.335 176.870 -0.035 0.000 1.158 201 L CA 0.807 55.627 54.840 -0.034 0.000 0.842 201 L CB 0.095 42.135 42.059 -0.032 0.000 0.952 201 L HN 0.331 nan 8.230 nan 0.000 0.452 202 R N -0.993 119.473 120.500 -0.056 0.000 2.359 202 R HA 0.122 4.462 4.340 0.000 0.000 0.231 202 R C 0.417 176.676 176.300 -0.069 0.000 0.913 202 R CA -0.236 55.830 56.100 -0.057 0.000 1.075 202 R CB 0.431 30.692 30.300 -0.065 0.000 1.087 202 R HN 0.027 nan 8.270 nan 0.000 0.515 203 V N 2.309 122.176 119.914 -0.079 0.000 2.673 203 V HA -0.045 4.075 4.120 0.000 0.000 0.303 203 V C 0.043 176.054 176.094 -0.137 0.000 1.046 203 V CA 0.541 62.757 62.300 -0.139 0.000 1.126 203 V CB 0.969 32.705 31.823 -0.144 0.000 0.934 203 V HN 0.280 nan 8.190 nan 0.000 0.487 204 E N 5.363 125.418 120.200 -0.242 0.000 2.275 204 E HA 0.404 4.754 4.350 0.000 0.000 0.270 204 E C -2.024 174.420 176.600 -0.259 0.000 0.882 204 E CA -0.688 55.626 56.400 -0.145 0.000 0.758 204 E CB 1.668 31.336 29.700 -0.053 0.000 1.195 204 E HN 0.683 nan 8.360 nan 0.000 0.419 205 Y N 2.727 123.039 120.300 0.020 0.000 2.377 205 Y HA 0.474 5.024 4.550 0.000 0.000 0.339 205 Y C -0.297 175.660 175.900 0.095 0.000 1.011 205 Y CA -0.884 57.252 58.100 0.059 0.000 1.093 205 Y CB 1.648 40.056 38.460 -0.087 0.000 1.201 205 Y HN 0.445 nan 8.280 nan 0.000 0.455 206 L N 2.994 124.413 121.223 0.327 0.000 2.354 206 L HA 0.596 4.936 4.340 0.000 0.000 0.269 206 L C -1.387 175.668 176.870 0.308 0.000 1.005 206 L CA -0.570 54.415 54.840 0.241 0.000 0.819 206 L CB 1.791 43.943 42.059 0.156 0.000 1.311 206 L HN 0.530 nan 8.230 nan 0.000 0.423 207 D N 2.763 123.313 120.400 0.249 0.000 2.446 207 D HA 0.188 4.828 4.640 0.000 0.000 0.251 207 D C -0.949 175.485 176.300 0.223 0.000 1.137 207 D CA -0.157 54.016 54.000 0.288 0.000 0.890 207 D CB 0.827 41.771 40.800 0.241 0.000 1.071 207 D HN 0.457 nan 8.370 nan 0.000 0.528 208 D N 1.523 122.045 120.400 0.203 0.000 2.520 208 D HA -0.069 4.571 4.640 0.000 0.000 0.243 208 D C 1.590 177.997 176.300 0.178 0.000 1.160 208 D CA 0.176 54.264 54.000 0.147 0.000 0.877 208 D CB 0.953 41.809 40.800 0.093 0.000 1.150 208 D HN 0.457 nan 8.370 nan 0.000 0.494 209 R N 3.496 124.079 120.500 0.138 0.000 2.120 209 R HA -0.158 4.182 4.340 0.000 0.000 0.234 209 R C 0.939 177.313 176.300 0.124 0.000 1.123 209 R CA 1.447 57.639 56.100 0.155 0.000 0.975 209 R CB -0.194 30.170 30.300 0.106 0.000 0.866 209 R HN 0.407 nan 8.270 nan 0.000 0.446 210 N N -0.543 118.172 118.700 0.024 0.000 2.368 210 N HA -0.004 4.736 4.740 0.000 0.000 0.178 210 N C 0.680 176.027 175.510 -0.271 0.000 1.021 210 N CA 1.287 54.279 53.050 -0.096 0.000 0.875 210 N CB 0.387 38.836 38.487 -0.064 0.000 1.020 210 N HN 0.149 nan 8.380 nan 0.000 0.433 211 T N -0.170 114.280 114.554 -0.173 0.000 3.040 211 T HA 0.152 4.502 4.350 0.000 0.000 0.250 211 T C -0.181 174.446 174.700 -0.120 0.000 1.058 211 T CA -0.164 61.807 62.100 -0.214 0.000 0.988 211 T CB 0.154 68.970 68.868 -0.087 0.000 0.993 211 T HN 0.144 nan 8.240 nan 0.000 0.519 212 F N -0.031 119.929 119.950 0.016 0.000 2.778 212 F HA -0.186 4.341 4.527 0.000 0.000 0.399 212 F C 0.713 176.490 175.800 -0.038 0.000 0.604 212 F CA -0.279 57.730 58.000 0.014 0.000 1.106 212 F CB -1.915 37.087 39.000 0.003 0.000 1.643 212 F HN 0.151 nan 8.300 nan 0.000 0.290 213 R N 0.624 121.183 120.500 0.097 0.000 2.623 213 R HA 0.300 4.640 4.340 0.000 0.000 0.271 213 R C 0.214 176.541 176.300 0.045 0.000 1.043 213 R CA 0.370 56.459 56.100 -0.019 0.000 1.083 213 R CB 0.283 30.577 30.300 -0.009 0.000 0.974 213 R HN 0.336 nan 8.270 nan 0.000 0.436 214 H N 0.177 119.190 119.070 -0.096 0.000 2.479 214 H HA 0.492 5.048 4.556 0.000 0.000 0.335 214 H C -0.263 174.959 175.328 -0.177 0.000 1.142 214 H CA -0.653 55.230 56.048 -0.274 0.000 1.234 214 H CB 1.728 31.060 29.762 -0.717 0.000 1.503 214 H HN 0.711 nan 8.280 nan 0.000 0.510 215 S N 1.159 116.898 115.700 0.065 0.000 2.587 215 S HA 0.432 4.902 4.470 0.000 0.000 0.269 215 S C -1.582 173.118 174.600 0.166 0.000 1.154 215 S CA -0.939 57.317 58.200 0.093 0.000 0.824 215 S CB 1.696 64.932 63.200 0.060 0.000 1.118 215 S HN 0.474 nan 8.310 nan 0.000 0.462 216 V N 1.554 121.507 119.914 0.065 0.000 2.638 216 V HA 0.845 4.965 4.120 0.000 0.000 0.306 216 V C -1.232 174.815 176.094 -0.079 0.000 1.052 216 V CA -0.429 61.796 62.300 -0.124 0.000 0.885 216 V CB 1.313 33.010 31.823 -0.210 0.000 0.999 216 V HN 1.209 nan 8.190 nan 0.000 0.424 217 V N 5.937 125.763 119.914 -0.146 0.000 2.769 217 V HA 0.913 5.033 4.120 0.000 0.000 0.312 217 V C -0.137 175.889 176.094 -0.113 0.000 1.061 217 V CA -0.450 61.804 62.300 -0.076 0.000 0.931 217 V CB 1.447 33.242 31.823 -0.047 0.000 1.010 217 V HN 1.242 nan 8.190 nan 0.000 0.433 218 V N 0.134 120.004 119.914 -0.073 0.000 3.078 218 V HA 0.829 4.949 4.120 0.000 0.000 0.311 218 V C -3.014 173.044 176.094 -0.060 0.000 1.138 218 V CA -2.657 59.590 62.300 -0.090 0.000 1.007 218 V CB 2.191 33.941 31.823 -0.121 0.000 1.045 218 V HN 0.714 nan 8.190 nan 0.000 0.432 219 P HA 0.255 nan 4.420 nan 0.000 0.275 219 P C -1.297 175.972 177.300 -0.051 0.000 1.228 219 P CA 0.019 63.090 63.100 -0.049 0.000 0.786 219 P CB 0.177 31.839 31.700 -0.064 0.000 0.927 220 Y N 1.914 122.142 120.300 -0.120 0.000 2.377 220 Y HA 0.195 4.745 4.550 0.000 0.000 0.330 220 Y C 0.056 175.879 175.900 -0.129 0.000 1.108 220 Y CA 0.269 58.288 58.100 -0.136 0.000 1.308 220 Y CB 0.539 38.897 38.460 -0.170 0.000 1.216 220 Y HN 0.366 nan 8.280 nan 0.000 0.518 221 E N 8.151 127.747 120.200 -1.007 0.000 2.212 221 E HA 0.381 4.731 4.350 0.000 0.000 0.268 221 E C -2.516 173.470 176.600 -1.024 0.000 0.902 221 E CA -2.424 53.501 56.400 -0.791 0.000 0.779 221 E CB 1.493 30.933 29.700 -0.433 0.000 1.172 221 E HN 0.483 nan 8.360 nan 0.000 0.409 222 P HA 0.135 nan 4.420 nan 0.000 0.273 222 P C -2.586 174.539 177.300 -0.292 0.000 1.250 222 P CA -1.557 61.328 63.100 -0.357 0.000 0.793 222 P CB -0.371 31.238 31.700 -0.151 0.000 1.011 223 P HA 0.146 nan 4.420 nan 0.000 0.271 223 P C -0.687 176.519 177.300 -0.156 0.000 1.220 223 P CA -0.005 62.976 63.100 -0.199 0.000 0.768 223 P CB -0.051 31.528 31.700 -0.201 0.000 0.848 224 E N 2.032 122.138 120.200 -0.156 0.000 2.562 224 E HA 0.071 4.421 4.350 0.000 0.000 0.241 224 E C 0.175 176.721 176.600 -0.091 0.000 1.136 224 E CA 0.017 56.345 56.400 -0.121 0.000 0.952 224 E CB -0.915 28.714 29.700 -0.117 0.000 0.975 224 E HN 0.261 nan 8.360 nan 0.000 0.494 225 V N 1.857 121.726 119.914 -0.074 0.000 3.035 225 V HA -0.047 4.073 4.120 0.000 0.000 0.279 225 V C 1.577 177.645 176.094 -0.043 0.000 1.460 225 V CA 0.788 63.057 62.300 -0.052 0.000 1.463 225 V CB -0.861 30.937 31.823 -0.042 0.000 0.834 225 V HN 1.002 nan 8.190 nan 0.000 0.478 226 G N 1.787 110.568 108.800 -0.032 0.000 2.176 226 G HA2 -0.215 3.745 3.960 0.000 0.000 0.253 226 G HA3 -0.215 3.745 3.960 0.000 0.000 0.253 226 G C 0.247 175.131 174.900 -0.026 0.000 0.979 226 G CA 0.308 45.396 45.100 -0.021 0.000 0.641 226 G HN 1.580 nan 8.290 nan 0.000 0.530 227 S N -0.203 115.467 115.700 -0.050 0.000 2.503 227 S HA 0.533 5.003 4.470 0.000 0.000 0.301 227 S C 1.123 175.662 174.600 -0.103 0.000 1.087 227 S CA 0.392 58.544 58.200 -0.079 0.000 1.042 227 S CB 1.241 64.372 63.200 -0.115 0.000 1.043 227 S HN 0.385 nan 8.310 nan 0.000 0.489 228 D N 1.056 121.377 120.400 -0.132 0.000 2.183 228 D HA 0.079 4.719 4.640 0.000 0.000 0.205 228 D C 0.938 176.857 176.300 -0.636 0.000 0.962 228 D CA 0.452 54.337 54.000 -0.192 0.000 0.849 228 D CB -0.110 40.720 40.800 0.050 0.000 0.978 228 D HN 0.549 nan 8.370 nan 0.000 0.488 229 C N -2.488 116.370 119.300 -0.737 0.000 3.340 229 C HA 0.764 5.224 4.460 0.000 0.000 0.333 229 C C -0.527 174.170 174.990 -0.488 0.000 1.464 229 C CA -0.971 57.498 59.018 -0.914 0.000 1.337 229 C CB 1.411 28.028 27.740 -1.871 0.000 1.740 229 C HN 0.085 nan 8.230 nan 0.000 0.450 230 T N 1.741 116.063 114.554 -0.388 0.000 2.829 230 T HA 0.630 4.980 4.350 0.000 0.000 0.282 230 T C -0.120 174.451 174.700 -0.215 0.000 0.990 230 T CA 0.140 62.079 62.100 -0.268 0.000 1.028 230 T CB 1.245 69.968 68.868 -0.242 0.000 0.951 230 T HN 0.853 nan 8.240 nan 0.000 0.460 231 T N 3.404 117.843 114.554 -0.191 0.000 2.855 231 T HA 0.654 5.004 4.350 0.000 0.000 0.281 231 T C -0.238 174.361 174.700 -0.169 0.000 1.007 231 T CA -0.481 61.543 62.100 -0.128 0.000 1.009 231 T CB 0.649 69.478 68.868 -0.065 0.000 0.983 231 T HN 0.400 nan 8.240 nan 0.000 0.455 232 I N 2.106 122.612 120.570 -0.107 0.000 2.545 232 I HA 0.321 4.491 4.170 0.000 0.000 0.292 232 I C -0.302 175.743 176.117 -0.121 0.000 1.040 232 I CA -0.826 60.324 61.300 -0.251 0.000 1.068 232 I CB 1.868 39.639 38.000 -0.382 0.000 1.251 232 I HN 0.653 nan 8.210 nan 0.000 0.424 233 H N 5.806 124.686 119.070 -0.316 0.000 2.623 233 H HA 0.350 4.906 4.556 0.000 0.000 0.299 233 H C -1.232 173.962 175.328 -0.223 0.000 1.052 233 H CA -0.676 55.266 56.048 -0.176 0.000 1.231 233 H CB 0.809 30.521 29.762 -0.083 0.000 1.389 233 H HN 0.385 nan 8.280 nan 0.000 0.469 234 Y N 1.764 122.160 120.300 0.160 0.000 2.403 234 Y HA 0.227 4.777 4.550 0.000 0.000 0.323 234 Y C 0.507 176.428 175.900 0.036 0.000 1.226 234 Y CA -0.739 57.395 58.100 0.056 0.000 1.235 234 Y CB 1.051 39.539 38.460 0.047 0.000 1.248 234 Y HN 0.617 nan 8.280 nan 0.000 0.489 235 N N 0.641 119.406 118.700 0.108 0.000 2.235 235 N HA 0.239 4.979 4.740 0.000 0.000 0.293 235 N C -2.012 173.436 175.510 -0.104 0.000 1.083 235 N CA -0.821 52.278 53.050 0.083 0.000 0.801 235 N CB 1.708 40.246 38.487 0.086 0.000 1.559 235 N HN 0.478 nan 8.380 nan 0.000 0.472 236 Y N 1.062 121.433 120.300 0.119 0.000 2.331 236 Y HA 0.331 4.881 4.550 0.000 0.000 0.338 236 Y C 1.157 177.076 175.900 0.032 0.000 0.976 236 Y CA -0.689 57.458 58.100 0.079 0.000 1.137 236 Y CB 1.398 39.894 38.460 0.061 0.000 1.172 236 Y HN 0.360 nan 8.280 nan 0.000 0.478 237 M N 2.561 122.222 119.600 0.101 0.000 2.551 237 M HA 0.211 4.691 4.480 0.000 0.000 0.252 237 M C -0.484 175.740 176.300 -0.127 0.000 1.219 237 M CA 0.245 55.544 55.300 -0.002 0.000 0.978 237 M CB -0.432 32.171 32.600 0.005 0.000 1.533 237 M HN 0.578 nan 8.290 nan 0.000 0.474 238 C N 0.853 120.115 119.300 -0.063 0.000 3.171 238 C HA 0.509 4.969 4.460 0.000 0.000 0.336 238 C C -0.901 174.095 174.990 0.010 0.000 1.198 238 C CA -0.902 58.054 59.018 -0.104 0.000 1.319 238 C CB 1.771 29.559 27.740 0.079 0.000 1.682 238 C HN 0.487 nan 8.230 nan 0.000 0.497 239 N N 2.091 120.827 118.700 0.061 0.000 2.495 239 N HA 0.233 4.973 4.740 0.000 0.000 0.280 239 N C 0.791 176.344 175.510 0.072 0.000 1.168 239 N CA -0.233 52.859 53.050 0.070 0.000 0.978 239 N CB 1.564 40.102 38.487 0.085 0.000 1.191 239 N HN 0.705 nan 8.380 nan 0.000 0.497 240 S N 0.115 115.840 115.700 0.041 0.000 2.442 240 S HA -0.122 4.348 4.470 0.000 0.000 0.236 240 S C 1.737 176.365 174.600 0.047 0.000 1.007 240 S CA 1.124 59.344 58.200 0.034 0.000 0.965 240 S CB -0.138 63.066 63.200 0.005 0.000 0.773 240 S HN 0.740 nan 8.310 nan 0.000 0.504 241 S N -0.530 115.201 115.700 0.052 0.000 2.575 241 S HA 0.119 4.589 4.470 0.000 0.000 0.215 241 S C 0.577 175.208 174.600 0.051 0.000 0.966 241 S CA -0.385 57.842 58.200 0.045 0.000 0.911 241 S CB -0.707 62.517 63.200 0.040 0.000 0.780 241 S HN 0.363 nan 8.310 nan 0.000 0.514 242 C N 3.621 122.969 119.300 0.080 0.000 2.638 242 C HA 0.265 4.725 4.460 0.000 0.000 0.400 242 C C 0.841 175.868 174.990 0.061 0.000 1.421 242 C CA -0.290 58.783 59.018 0.091 0.000 1.492 242 C CB -2.088 25.756 27.740 0.173 0.000 2.372 242 C HN 0.615 nan 8.230 nan 0.000 0.618 243 M N 2.840 122.458 119.600 0.031 0.000 2.245 243 M HA 0.309 4.789 4.480 0.000 0.000 0.344 243 M C 1.425 177.743 176.300 0.031 0.000 1.170 243 M CA 1.715 57.027 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 0.958 nan 8.290 nan 0.000 0.452 244 G N 1.355 110.173 108.800 0.029 0.000 2.194 244 G HA2 -0.171 3.790 3.960 0.000 0.000 0.236 244 G HA3 -0.171 3.790 3.960 0.000 0.000 0.236 244 G C 0.185 175.125 174.900 0.067 0.000 0.987 244 G CA -0.071 45.053 45.100 0.041 0.000 0.635 244 G HN 1.045 nan 8.290 nan 0.000 0.520 245 G N -0.918 107.931 108.800 0.082 0.000 3.392 245 G HA2 0.563 4.523 3.960 0.000 0.000 0.185 245 G HA3 0.563 4.523 3.960 0.000 0.000 0.185 245 G C 1.289 176.272 174.900 0.139 0.000 1.206 245 G CA 0.390 45.564 45.100 0.124 0.000 0.776 245 G HN 0.224 nan 8.290 nan 0.000 0.697 246 M N 0.087 119.792 119.600 0.175 0.000 2.202 246 M HA -0.028 4.452 4.480 0.000 0.000 0.262 246 M C 1.196 177.555 176.300 0.099 0.000 1.063 246 M CA 1.407 56.851 55.300 0.241 0.000 1.097 246 M CB -0.306 32.397 32.600 0.172 0.000 1.382 246 M HN 0.514 nan 8.290 nan 0.000 0.413 247 N N 1.347 120.079 118.700 0.055 0.000 2.725 247 N HA -0.232 4.508 4.740 0.000 0.000 0.251 247 N C -0.439 175.067 175.510 -0.006 0.000 1.031 247 N CA 1.271 54.326 53.050 0.008 0.000 0.720 247 N CB -0.693 37.776 38.487 -0.029 0.000 0.930 247 N HN 0.569 nan 8.380 nan 0.000 0.543 248 R N -3.455 117.055 120.500 0.017 0.000 3.840 248 R HA -0.233 4.107 4.340 0.000 0.000 0.464 248 R C -0.445 175.860 176.300 0.008 0.000 0.986 248 R CA 1.577 57.684 56.100 0.012 0.000 1.305 248 R CB -1.395 28.910 30.300 0.009 0.000 1.950 248 R HN 0.543 nan 8.270 nan 0.000 0.526 249 R N 1.830 122.336 120.500 0.010 0.000 2.357 249 R HA 0.313 4.653 4.340 0.000 0.000 0.296 249 R C -2.332 174.027 176.300 0.098 0.000 1.052 249 R CA -1.892 54.222 56.100 0.023 0.000 0.988 249 R CB 0.407 30.629 30.300 -0.130 0.000 1.025 249 R HN -0.164 nan 8.270 nan 0.000 0.469 250 P HA 0.083 nan 4.420 nan 0.000 0.271 250 P C -0.650 176.671 177.300 0.035 0.000 1.220 250 P CA 0.168 63.285 63.100 0.028 0.000 0.768 250 P CB 0.553 32.269 31.700 0.025 0.000 0.848 251 I N 3.524 124.049 120.570 -0.075 0.000 2.646 251 I HA 0.336 4.506 4.170 0.000 0.000 0.299 251 I C -0.493 175.522 176.117 -0.169 0.000 1.036 251 I CA -0.798 60.405 61.300 -0.161 0.000 1.074 251 I CB 1.717 39.573 38.000 -0.240 0.000 1.258 251 I HN 0.085 nan 8.210 nan 0.000 0.430 252 L N 4.089 125.205 121.223 -0.179 0.000 2.342 252 L HA 0.611 4.951 4.340 0.000 0.000 0.271 252 L C -0.407 176.287 176.870 -0.294 0.000 1.008 252 L CA -0.223 54.495 54.840 -0.205 0.000 0.818 252 L CB 2.096 44.080 42.059 -0.125 0.000 1.296 252 L HN 0.483 nan 8.230 nan 0.000 0.427 253 T N 4.195 118.434 114.554 -0.524 0.000 2.770 253 T HA 0.570 4.920 4.350 0.000 0.000 0.283 253 T C -0.247 174.181 174.700 -0.455 0.000 0.988 253 T CA -0.313 61.441 62.100 -0.577 0.000 0.957 253 T CB 0.694 69.054 68.868 -0.846 0.000 0.930 253 T HN 0.155 nan 8.240 nan 0.000 0.443 254 I N 4.887 125.327 120.570 -0.216 0.000 2.312 254 I HA 0.341 4.511 4.170 0.000 0.000 0.290 254 I C -0.184 175.934 176.117 0.001 0.000 1.008 254 I CA -0.896 60.361 61.300 -0.072 0.000 1.226 254 I CB 0.806 38.793 38.000 -0.023 0.000 1.371 254 I HN 0.466 nan 8.210 nan 0.000 0.468 255 I N 5.879 126.520 120.570 0.119 0.000 2.312 255 I HA 0.307 4.477 4.170 0.000 0.000 0.290 255 I C 0.418 176.727 176.117 0.320 0.000 1.008 255 I CA -0.171 61.276 61.300 0.245 0.000 1.226 255 I CB 1.041 39.277 38.000 0.394 0.000 1.371 255 I HN 0.446 nan 8.210 nan 0.000 0.468 256 T N 7.046 121.710 114.554 0.184 0.000 2.797 256 T HA 0.476 4.827 4.350 0.000 0.000 0.279 256 T C -0.362 174.292 174.700 -0.076 0.000 0.991 256 T CA -0.460 61.705 62.100 0.108 0.000 0.979 256 T CB 2.004 70.917 68.868 0.075 0.000 0.943 256 T HN 0.297 nan 8.240 nan 0.000 0.444 257 L N 4.785 125.854 121.223 -0.256 0.000 2.265 257 L HA 0.481 4.821 4.340 0.000 0.000 0.289 257 L C -0.152 176.598 176.870 -0.199 0.000 1.033 257 L CA -0.147 54.431 54.840 -0.436 0.000 0.814 257 L CB 0.197 41.719 42.059 -0.896 0.000 1.203 257 L HN 0.703 nan 8.230 nan 0.000 0.423 258 E N 2.187 122.300 120.200 -0.146 0.000 2.288 258 E HA 0.484 4.834 4.350 0.000 0.000 0.268 258 E C -1.290 175.259 176.600 -0.084 0.000 0.885 258 E CA -1.039 55.317 56.400 -0.075 0.000 0.767 258 E CB 1.488 31.169 29.700 -0.032 0.000 1.220 258 E HN 0.569 nan 8.360 nan 0.000 0.427 259 D N 1.036 121.405 120.400 -0.053 0.000 2.384 259 D HA -0.086 4.554 4.640 0.000 0.000 0.244 259 D C 1.113 177.391 176.300 -0.036 0.000 1.251 259 D CA -0.103 53.865 54.000 -0.053 0.000 0.961 259 D CB 0.558 41.345 40.800 -0.022 0.000 1.116 259 D HN 0.451 nan 8.370 nan 0.000 0.484 260 S N -0.879 114.802 115.700 -0.031 0.000 2.465 260 S HA -0.168 4.302 4.470 0.000 0.000 0.241 260 S C 1.477 176.071 174.600 -0.011 0.000 1.000 260 S CA 0.946 59.134 58.200 -0.021 0.000 0.964 260 S CB -0.569 62.621 63.200 -0.018 0.000 0.763 260 S HN 0.386 nan 8.310 nan 0.000 0.512 261 S N 0.244 115.940 115.700 -0.007 0.000 2.575 261 S HA 0.483 4.953 4.470 0.000 0.000 0.215 261 S C 1.418 176.019 174.600 0.002 0.000 0.966 261 S CA 0.277 58.477 58.200 -0.000 0.000 0.911 261 S CB 0.173 63.375 63.200 0.003 0.000 0.780 261 S HN 1.063 nan 8.310 nan 0.000 0.514 262 G N 2.110 110.909 108.800 -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 -0.153 174.752 174.900 0.008 0.000 0.982 262 G CA -0.469 44.633 45.100 0.002 0.000 0.641 262 G HN 0.449 nan 8.290 nan 0.000 0.527 263 N N 0.093 118.800 118.700 0.011 0.000 2.453 263 N HA 0.366 5.106 4.740 0.000 0.000 0.253 263 N C 0.318 175.849 175.510 0.035 0.000 1.252 263 N CA -0.234 52.830 53.050 0.023 0.000 0.917 263 N CB 1.276 39.781 38.487 0.030 0.000 1.117 263 N HN 0.432 nan 8.380 nan 0.000 0.442 264 L N 1.806 123.064 121.223 0.058 0.000 2.360 264 L HA 0.152 4.492 4.340 0.000 0.000 0.276 264 L C 0.619 177.596 176.870 0.179 0.000 1.121 264 L CA 0.229 55.130 54.840 0.102 0.000 0.845 264 L CB 0.204 42.327 42.059 0.107 0.000 1.143 264 L HN 0.514 nan 8.230 nan 0.000 0.452 265 L N 4.783 126.093 121.223 0.145 0.000 2.642 265 L HA 0.536 4.876 4.340 0.000 0.000 0.233 265 L C 0.818 177.751 176.870 0.106 0.000 1.077 265 L CA 0.302 55.235 54.840 0.155 0.000 0.879 265 L CB 0.187 42.260 42.059 0.023 0.000 1.151 265 L HN 0.811 nan 8.230 nan 0.000 0.495 266 G N 0.310 109.187 108.800 0.130 0.000 2.519 266 G HA2 0.499 4.460 3.960 0.000 0.000 0.292 266 G HA3 0.499 4.460 3.960 0.000 0.000 0.292 266 G C -1.907 173.219 174.900 0.377 0.000 1.507 266 G CA -0.564 44.654 45.100 0.197 0.000 0.806 266 G HN -0.057 nan 8.290 nan 0.000 0.523 267 R N 0.409 121.212 120.500 0.506 0.000 2.643 267 R HA 0.612 4.952 4.340 0.000 0.000 0.269 267 R C -1.629 174.864 176.300 0.321 0.000 1.037 267 R CA -0.793 55.573 56.100 0.443 0.000 0.894 267 R CB 1.765 32.239 30.300 0.291 0.000 1.238 267 R HN 0.593 nan 8.270 nan 0.000 0.459 268 N N 0.138 118.992 118.700 0.257 0.000 2.825 268 N HA 0.447 5.187 4.740 0.000 0.000 0.253 268 N C -1.862 173.741 175.510 0.155 0.000 1.426 268 N CA -0.466 52.648 53.050 0.107 0.000 0.851 268 N CB 2.436 40.847 38.487 -0.126 0.000 1.470 268 N HN 0.720 nan 8.380 nan 0.000 0.517 269 S N -0.459 115.346 115.700 0.175 0.000 2.588 269 S HA 0.835 5.305 4.470 0.000 0.000 0.269 269 S C -1.472 173.311 174.600 0.305 0.000 1.157 269 S CA -0.878 57.411 58.200 0.148 0.000 0.824 269 S CB 1.618 64.841 63.200 0.039 0.000 1.126 269 S HN 0.484 nan 8.310 nan 0.000 0.464 270 F N -1.171 118.869 119.950 0.149 0.000 2.654 270 F HA 0.789 5.316 4.527 0.000 0.000 0.308 270 F C -0.614 175.207 175.800 0.035 0.000 1.108 270 F CA -0.975 57.113 58.000 0.147 0.000 0.957 270 F CB 1.083 40.256 39.000 0.288 0.000 1.309 270 F HN 0.834 nan 8.300 nan 0.000 0.446 271 E N 1.399 121.668 120.200 0.115 0.000 2.345 271 E HA 0.692 5.042 4.350 0.000 0.000 0.259 271 E C -1.450 175.116 176.600 -0.057 0.000 1.117 271 E CA -0.726 55.639 56.400 -0.058 0.000 0.913 271 E CB 1.621 31.268 29.700 -0.089 0.000 1.057 271 E HN 0.625 nan 8.360 nan 0.000 0.432 272 V N 2.521 122.308 119.914 -0.212 0.000 2.971 272 V HA 0.506 4.626 4.120 0.000 0.000 0.309 272 V C -0.673 175.187 176.094 -0.390 0.000 1.130 272 V CA -0.954 61.155 62.300 -0.317 0.000 0.964 272 V CB 1.934 33.498 31.823 -0.431 0.000 1.029 272 V HN 0.693 nan 8.190 nan 0.000 0.427 273 R N 1.845 122.061 120.500 -0.474 0.000 2.500 273 R HA 0.661 5.001 4.340 0.000 0.000 0.299 273 R C -1.898 174.271 176.300 -0.217 0.000 1.038 273 R CA -0.364 55.526 56.100 -0.350 0.000 0.903 273 R CB 2.004 32.010 30.300 -0.489 0.000 1.177 273 R HN 0.613 nan 8.270 nan 0.000 0.455 274 V N 5.356 125.188 119.914 -0.137 0.000 2.353 274 V HA 0.318 4.438 4.120 0.000 0.000 0.264 274 V C 0.249 176.354 176.094 0.019 0.000 1.049 274 V CA -0.421 61.848 62.300 -0.051 0.000 0.896 274 V CB 0.186 31.996 31.823 -0.021 0.000 1.025 274 V HN 0.891 nan 8.190 nan 0.000 0.475 275 C N 2.405 121.739 119.300 0.057 0.000 3.291 275 C HA 0.880 5.340 4.460 0.000 0.000 0.316 275 C C 1.513 176.547 174.990 0.073 0.000 1.391 275 C CA -0.254 58.807 59.018 0.073 0.000 1.394 275 C CB 1.353 29.156 27.740 0.104 0.000 1.744 275 C HN 0.792 nan 8.230 nan 0.000 0.461 276 A N -0.521 122.336 122.820 0.062 0.000 1.902 276 A HA 0.033 4.354 4.320 0.000 0.000 0.217 276 A C 1.137 178.750 177.584 0.047 0.000 1.181 276 A CA 1.944 54.013 52.037 0.052 0.000 0.623 276 A CB -0.603 18.423 19.000 0.043 0.000 0.818 276 A HN 1.198 nan 8.150 nan 0.000 0.443 277 C N 0.674 120.000 119.300 0.044 0.000 2.357 277 C HA 0.538 4.998 4.460 0.000 0.000 0.300 277 C C -1.518 173.483 174.990 0.019 0.000 1.074 277 C CA -1.727 57.306 59.018 0.025 0.000 1.566 277 C CB 0.331 28.075 27.740 0.006 0.000 1.791 277 C HN 0.375 nan 8.230 nan 0.000 0.415 278 P HA -0.036 nan 4.420 nan 0.000 0.217 278 P C 1.593 178.828 177.300 -0.108 0.000 1.150 278 P CA 1.730 64.857 63.100 0.045 0.000 0.832 278 P CB 0.111 31.883 31.700 0.120 0.000 0.787 279 G N 0.266 109.019 108.800 -0.079 0.000 2.404 279 G HA2 -0.258 3.702 3.960 0.000 0.000 0.215 279 G HA3 -0.258 3.702 3.960 0.000 0.000 0.215 279 G C 1.827 176.630 174.900 -0.162 0.000 1.174 279 G CA 0.546 45.578 45.100 -0.114 0.000 0.780 279 G HN 0.196 nan 8.290 nan 0.000 0.537 280 R N 0.615 121.044 120.500 -0.117 0.000 2.082 280 R HA -0.117 4.223 4.340 0.000 0.000 0.234 280 R C 2.108 178.310 176.300 -0.163 0.000 1.136 280 R CA 2.070 58.106 56.100 -0.108 0.000 0.935 280 R CB -0.594 29.671 30.300 -0.058 0.000 0.842 280 R HN 0.200 nan 8.270 nan 0.000 0.430 281 D N -0.038 120.251 120.400 -0.184 0.000 2.104 281 D HA -0.205 4.435 4.640 0.000 0.000 0.194 281 D C 2.006 177.966 176.300 -0.566 0.000 0.994 281 D CA 1.617 55.480 54.000 -0.229 0.000 0.830 281 D CB -0.343 40.421 40.800 -0.060 0.000 0.959 281 D HN 0.340 nan 8.370 nan 0.000 0.452 282 R N 0.758 120.662 120.500 -0.993 0.000 2.083 282 R HA -0.115 4.225 4.340 0.000 0.000 0.237 282 R C 2.256 178.259 176.300 -0.496 0.000 1.137 282 R CA 1.353 56.738 56.100 -1.192 0.000 0.951 282 R CB -0.115 29.552 30.300 -1.056 0.000 0.851 282 R HN -0.018 nan 8.270 nan 0.000 0.434 283 R N -0.091 120.216 120.500 -0.321 0.000 2.094 283 R HA -0.122 4.218 4.340 0.000 0.000 0.239 283 R C 2.162 178.376 176.300 -0.143 0.000 1.137 283 R CA 2.655 58.645 56.100 -0.183 0.000 0.943 283 R CB -0.628 29.591 30.300 -0.135 0.000 0.850 283 R HN 0.328 nan 8.270 nan 0.000 0.433 284 T N 0.523 114.993 114.554 -0.141 0.000 2.622 284 T HA -0.162 4.188 4.350 0.000 0.000 0.266 284 T C 1.434 176.091 174.700 -0.072 0.000 1.047 284 T CA 1.767 63.813 62.100 -0.090 0.000 1.159 284 T CB -0.255 68.565 68.868 -0.079 0.000 0.863 284 T HN 0.417 nan 8.240 nan 0.000 0.422 285 E N 0.675 120.827 120.200 -0.080 0.000 2.267 285 E HA -0.149 4.202 4.350 0.000 0.000 0.197 285 E C 2.083 178.668 176.600 -0.025 0.000 0.998 285 E CA 0.874 57.266 56.400 -0.013 0.000 0.830 285 E CB -0.081 29.674 29.700 0.092 0.000 0.751 285 E HN 0.619 nan 8.360 nan 0.000 0.491 286 E N 0.305 120.465 120.200 -0.066 0.000 2.340 286 E HA -0.083 4.267 4.350 0.000 0.000 0.194 286 E C 1.928 178.500 176.600 -0.047 0.000 0.996 286 E CA 0.010 56.377 56.400 -0.057 0.000 0.869 286 E CB 0.197 29.849 29.700 -0.080 0.000 0.835 286 E HN 0.180 nan 8.360 nan 0.000 0.493 287 E N 1.751 121.920 120.200 -0.051 0.000 2.150 287 E HA -0.170 4.180 4.350 0.000 0.000 0.193 287 E C 1.166 177.750 176.600 -0.027 0.000 0.985 287 E CA 0.851 57.227 56.400 -0.040 0.000 0.814 287 E CB 0.082 29.756 29.700 -0.043 0.000 0.752 287 E HN 0.242 nan 8.360 nan 0.000 0.466 288 N N 0.876 119.563 118.700 -0.022 0.000 2.494 288 N HA 0.032 4.772 4.740 0.000 0.000 0.182 288 N C 0.778 176.281 175.510 -0.011 0.000 1.076 288 N CA 0.533 53.576 53.050 -0.012 0.000 0.908 288 N CB 0.581 39.065 38.487 -0.004 0.000 0.967 288 N HN 0.160 nan 8.380 nan 0.000 0.449 289 L N 0.000 121.213 121.223 -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 54.830 54.840 -0.016 0.000 0.813 289 L CB 0.000 42.052 42.059 -0.012 0.000 0.961 289 L HN 0.000 nan 8.230 nan 0.000 0.502