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 2ata_1_B 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 TEEENLRKK 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 0.000 174.678 174.600 0.130 0.000 1.055 94 S CA 0.000 58.331 58.200 0.219 0.000 1.107 94 S CB 0.000 63.282 63.200 0.136 0.000 0.593 95 S N 0.821 116.573 115.700 0.086 0.000 2.603 95 S HA 0.493 4.962 4.470 -0.001 0.000 0.232 95 S C 0.390 175.009 174.600 0.032 0.000 1.016 95 S CA 0.507 58.741 58.200 0.057 0.000 0.976 95 S CB -0.258 62.972 63.200 0.051 0.000 0.921 95 S HN 1.738 nan 8.310 nan 0.000 0.516 96 S N 0.643 116.358 115.700 0.026 0.000 2.651 96 S HA 0.826 5.295 4.470 -0.001 0.000 0.279 96 S C -0.790 173.820 174.600 0.016 0.000 1.148 96 S CA -0.328 57.880 58.200 0.013 0.000 0.837 96 S CB 1.517 64.716 63.200 -0.002 0.000 1.138 96 S HN 1.056 nan 8.310 nan 0.000 0.478 97 V N -0.715 119.206 119.914 0.012 0.000 2.769 97 V HA 0.884 5.003 4.120 -0.001 0.000 0.312 97 V C -2.651 173.446 176.094 0.004 0.000 1.061 97 V CA -1.873 60.434 62.300 0.012 0.000 0.931 97 V CB 0.969 32.803 31.823 0.019 0.000 1.010 97 V HN 1.004 nan 8.190 nan 0.000 0.433 98 P HA 0.315 nan 4.420 nan 0.000 0.276 98 P C -0.004 177.300 177.300 0.006 0.000 1.244 98 P CA -0.116 62.984 63.100 0.001 0.000 0.801 98 P CB 1.445 33.144 31.700 -0.002 0.000 1.006 99 S N 0.183 115.888 115.700 0.008 0.000 2.560 99 S HA -0.005 4.464 4.470 -0.001 0.000 0.284 99 S C 0.733 175.351 174.600 0.029 0.000 1.327 99 S CA -0.087 58.123 58.200 0.015 0.000 1.055 99 S CB -0.104 63.103 63.200 0.011 0.000 0.868 99 S HN 0.422 nan 8.310 nan 0.000 0.506 100 Q N 2.032 121.852 119.800 0.034 0.000 2.159 100 Q HA 0.240 4.579 4.340 -0.001 0.000 0.217 100 Q C -0.235 175.806 176.000 0.070 0.000 0.818 100 Q CA -0.273 55.559 55.803 0.048 0.000 1.008 100 Q CB 0.293 29.052 28.738 0.035 0.000 1.148 100 Q HN 0.537 nan 8.270 nan 0.000 0.491 101 K N 2.399 122.838 120.400 0.065 0.000 2.419 101 K HA 0.057 4.376 4.320 -0.001 0.000 0.282 101 K C -0.569 176.112 176.600 0.134 0.000 1.056 101 K CA 0.198 56.532 56.287 0.078 0.000 1.035 101 K CB 0.475 33.002 32.500 0.045 0.000 0.921 101 K HN -0.017 nan 8.250 nan 0.000 0.472 102 T N 4.278 118.917 114.554 0.143 0.000 2.908 102 T HA -0.094 4.255 4.350 -0.001 0.000 0.301 102 T C -0.717 174.145 174.700 0.269 0.000 1.019 102 T CA 0.490 62.703 62.100 0.189 0.000 1.152 102 T CB -0.006 68.948 68.868 0.144 0.000 0.966 102 T HN 0.404 nan 8.240 nan 0.000 0.540 103 Y N 2.786 123.169 120.300 0.137 0.000 2.400 103 Y HA 0.258 4.807 4.550 -0.001 0.000 0.335 103 Y C 0.843 176.858 175.900 0.193 0.000 1.066 103 Y CA -1.244 56.933 58.100 0.129 0.000 1.285 103 Y CB 0.604 39.125 38.460 0.102 0.000 1.103 103 Y HN 0.671 nan 8.280 nan 0.000 0.490 104 Q N 3.787 123.595 119.800 0.014 0.000 2.124 104 Q HA 0.099 4.439 4.340 -0.001 0.000 0.202 104 Q C 1.207 177.037 176.000 -0.283 0.000 0.977 104 Q CA 1.353 57.132 55.803 -0.041 0.000 0.850 104 Q CB 0.017 28.760 28.738 0.008 0.000 0.901 104 Q HN 1.046 nan 8.270 nan 0.000 0.429 105 G N 0.487 108.868 108.800 -0.698 0.000 2.697 105 G HA2 -0.345 3.615 3.960 -0.001 0.000 0.240 105 G HA3 -0.345 3.615 3.960 -0.001 0.000 0.240 105 G C 0.429 175.146 174.900 -0.305 0.000 1.346 105 G CA 0.342 44.949 45.100 -0.821 0.000 0.887 105 G HN 0.446 nan 8.290 nan 0.000 0.569 106 S N -1.234 114.271 115.700 -0.324 0.000 2.603 106 S HA 0.216 4.685 4.470 -0.001 0.000 0.220 106 S C 1.302 175.565 174.600 -0.562 0.000 0.967 106 S CA 1.496 59.456 58.200 -0.400 0.000 0.920 106 S CB -0.109 62.815 63.200 -0.460 0.000 0.773 106 S HN 0.735 nan 8.310 nan 0.000 0.529 107 Y N 1.365 121.612 120.300 -0.088 0.000 2.584 107 Y HA 0.464 5.013 4.550 -0.002 0.000 0.254 107 Y C 1.516 177.418 175.900 0.003 0.000 1.177 107 Y CA -0.704 57.365 58.100 -0.051 0.000 1.216 107 Y CB -0.011 38.392 38.460 -0.096 0.000 1.172 107 Y HN 0.304 nan 8.280 nan 0.000 0.529 108 G N 1.535 110.384 108.800 0.081 0.000 2.372 108 G HA2 -0.356 3.603 3.960 -0.001 0.000 0.297 108 G HA3 -0.356 3.603 3.960 -0.001 0.000 0.297 108 G C -0.245 174.747 174.900 0.154 0.000 1.005 108 G CA -0.073 45.079 45.100 0.086 0.000 1.173 108 G HN 0.366 nan 8.290 nan 0.000 0.511 109 F N 2.663 122.612 119.950 -0.002 0.000 2.438 109 F HA 0.688 5.214 4.527 -0.002 0.000 0.356 109 F C 0.825 176.652 175.800 0.046 0.000 1.099 109 F CA -0.766 57.248 58.000 0.023 0.000 1.185 109 F CB 0.603 39.589 39.000 -0.023 0.000 1.115 109 F HN 0.640 nan 8.300 nan 0.000 0.526 110 R N 5.883 126.064 120.500 -0.530 0.000 2.733 110 R HA 0.598 4.937 4.340 -0.001 0.000 0.272 110 R C -2.246 173.757 176.300 -0.495 0.000 1.029 110 R CA -1.061 54.736 56.100 -0.506 0.000 0.888 110 R CB 1.260 31.430 30.300 -0.216 0.000 1.251 110 R HN 0.696 nan 8.270 nan 0.000 0.464 111 L N 0.060 121.063 121.223 -0.367 0.000 2.334 111 L HA 0.782 5.122 4.340 -0.001 0.000 0.270 111 L C 0.237 176.858 176.870 -0.415 0.000 1.018 111 L CA -0.882 53.737 54.840 -0.368 0.000 0.811 111 L CB 2.125 43.975 42.059 -0.348 0.000 1.271 111 L HN 0.964 nan 8.230 nan 0.000 0.443 112 G N 0.779 109.251 108.800 -0.547 0.000 2.659 112 G HA2 0.731 4.690 3.960 -0.001 0.000 0.296 112 G HA3 0.731 4.690 3.960 -0.001 0.000 0.296 112 G C -1.752 172.682 174.900 -0.776 0.000 1.369 112 G CA -0.309 44.521 45.100 -0.450 0.000 0.937 112 G HN 0.272 nan 8.290 nan 0.000 0.485 113 F N 0.074 119.910 119.950 -0.189 0.000 2.565 113 F HA 0.493 5.019 4.527 -0.001 0.000 0.313 113 F C 0.483 176.268 175.800 -0.023 0.000 1.091 113 F CA -0.974 56.881 58.000 -0.242 0.000 0.915 113 F CB 2.003 40.548 39.000 -0.759 0.000 1.208 113 F HN 0.191 nan 8.300 nan 0.000 0.453 114 L N 1.848 123.188 121.223 0.195 0.000 2.506 114 L HA 0.047 4.386 4.340 -0.001 0.000 0.281 114 L C 0.170 177.183 176.870 0.238 0.000 1.228 114 L CA -0.090 54.865 54.840 0.191 0.000 0.850 114 L CB 0.135 42.279 42.059 0.142 0.000 1.110 114 L HN 0.667 nan 8.230 nan 0.000 0.496 115 H N 2.103 121.260 119.070 0.145 0.000 2.819 115 H HA 0.302 4.857 4.556 -0.001 0.000 0.303 115 H C -0.643 174.745 175.328 0.100 0.000 1.058 115 H CA -0.111 56.013 56.048 0.126 0.000 1.471 115 H CB 0.771 30.588 29.762 0.092 0.000 1.480 115 H HN 0.584 nan 8.280 nan 0.000 0.517 116 S N 2.531 117.958 115.700 -0.455 0.000 2.709 116 S HA 0.540 5.009 4.470 -0.001 0.000 0.302 116 S C 0.452 174.796 174.600 -0.427 0.000 1.127 116 S CA -0.487 57.517 58.200 -0.326 0.000 0.905 116 S CB 1.606 64.755 63.200 -0.086 0.000 1.151 116 S HN 1.009 nan 8.310 nan 0.000 0.510 117 G N 0.077 108.749 108.800 -0.213 0.000 2.593 117 G HA2 0.330 4.289 3.960 -0.001 0.000 0.279 117 G HA3 0.330 4.289 3.960 -0.001 0.000 0.279 117 G C 0.221 175.045 174.900 -0.126 0.000 1.329 117 G CA 0.299 45.314 45.100 -0.142 0.000 1.036 117 G HN 0.595 nan 8.290 nan 0.000 0.555 118 T N -0.664 113.836 114.554 -0.089 0.000 3.262 118 T HA 0.506 4.856 4.350 -0.001 0.000 0.300 118 T C 0.828 175.482 174.700 -0.077 0.000 0.959 118 T CA 0.480 62.520 62.100 -0.101 0.000 0.936 118 T CB -0.553 68.253 68.868 -0.103 0.000 1.169 118 T HN 0.930 nan 8.240 nan 0.000 0.532 119 A N 1.776 124.564 122.820 -0.054 0.000 2.565 119 A HA 0.244 4.563 4.320 -0.001 0.000 0.237 119 A C 1.809 179.370 177.584 -0.039 0.000 1.053 119 A CA 0.167 52.181 52.037 -0.037 0.000 0.755 119 A CB 0.194 19.181 19.000 -0.023 0.000 0.980 119 A HN 0.375 nan 8.150 nan 0.000 0.506 120 K N 1.079 121.459 120.400 -0.033 0.000 2.090 120 K HA -0.196 4.124 4.320 -0.001 0.000 0.218 120 K C 0.610 177.198 176.600 -0.021 0.000 1.055 120 K CA 2.340 58.609 56.287 -0.031 0.000 0.941 120 K CB -0.123 32.365 32.500 -0.019 0.000 0.722 120 K HN 0.704 nan 8.250 nan 0.000 0.458 121 S N 0.136 115.831 115.700 -0.008 0.000 2.809 121 S HA 0.096 4.565 4.470 -0.001 0.000 0.248 121 S C -0.347 174.260 174.600 0.010 0.000 1.071 121 S CA -0.463 57.741 58.200 0.006 0.000 1.059 121 S CB 1.066 64.274 63.200 0.013 0.000 0.923 121 S HN 0.186 nan 8.310 nan 0.000 0.516 122 V N 3.590 123.505 119.914 0.001 0.000 2.788 122 V HA 0.017 4.136 4.120 -0.001 0.000 0.307 122 V C 1.733 177.841 176.094 0.024 0.000 1.069 122 V CA 1.413 63.716 62.300 0.005 0.000 1.173 122 V CB 1.026 32.841 31.823 -0.012 0.000 0.925 122 V HN 0.729 nan 8.190 nan 0.000 0.492 123 T N 2.586 117.157 114.554 0.029 0.000 2.951 123 T HA -0.031 4.318 4.350 -0.001 0.000 0.268 123 T C 0.644 175.383 174.700 0.066 0.000 1.073 123 T CA 0.884 63.010 62.100 0.044 0.000 1.134 123 T CB -0.259 68.630 68.868 0.034 0.000 0.884 123 T HN 0.862 nan 8.240 nan 0.000 0.479 124 C N 1.415 120.755 119.300 0.067 0.000 2.705 124 C HA 0.692 5.151 4.460 -0.001 0.000 0.369 124 C C -0.725 174.325 174.990 0.100 0.000 1.069 124 C CA -0.385 58.694 59.018 0.102 0.000 1.260 124 C CB 0.700 28.507 27.740 0.112 0.000 1.764 124 C HN 0.538 nan 8.230 nan 0.000 0.469 125 T N 4.557 119.191 114.554 0.134 0.000 2.921 125 T HA 0.583 4.932 4.350 -0.001 0.000 0.297 125 T C -1.605 173.221 174.700 0.210 0.000 1.013 125 T CA -0.194 61.976 62.100 0.117 0.000 0.990 125 T CB 1.118 69.996 68.868 0.017 0.000 1.023 125 T HN 0.735 nan 8.240 nan 0.000 0.447 126 Y N 3.634 123.952 120.300 0.030 0.000 2.360 126 Y HA 0.643 5.192 4.550 -0.001 0.000 0.337 126 Y C -0.042 175.848 175.900 -0.016 0.000 1.039 126 Y CA -0.705 57.373 58.100 -0.037 0.000 1.109 126 Y CB 1.605 39.958 38.460 -0.178 0.000 1.201 126 Y HN 0.554 nan 8.280 nan 0.000 0.458 127 S N 7.990 123.242 115.700 -0.747 0.000 2.448 127 S HA 0.393 4.862 4.470 -0.001 0.000 0.320 127 S C -2.164 171.874 174.600 -0.938 0.000 1.071 127 S CA -1.720 56.141 58.200 -0.565 0.000 1.113 127 S CB 1.033 64.127 63.200 -0.177 0.000 0.972 127 S HN 0.643 nan 8.310 nan 0.000 0.465 128 P HA -0.010 nan 4.420 nan 0.000 0.217 128 P C 1.433 178.635 177.300 -0.163 0.000 1.150 128 P CA 1.217 64.156 63.100 -0.267 0.000 0.832 128 P CB 0.041 31.747 31.700 0.010 0.000 0.787 129 A N -0.542 122.196 122.820 -0.136 0.000 1.940 129 A HA -0.143 4.176 4.320 -0.001 0.000 0.219 129 A C 2.049 179.587 177.584 -0.076 0.000 1.176 129 A CA 1.587 53.578 52.037 -0.077 0.000 0.631 129 A CB -1.538 17.425 19.000 -0.061 0.000 0.814 129 A HN 0.178 nan 8.150 nan 0.000 0.446 130 L N -1.895 119.258 121.223 -0.117 0.000 2.554 130 L HA 0.143 4.482 4.340 -0.001 0.000 0.225 130 L C 0.756 177.569 176.870 -0.095 0.000 1.104 130 L CA 0.387 55.185 54.840 -0.071 0.000 0.866 130 L CB -0.242 41.811 42.059 -0.009 0.000 1.047 130 L HN 0.519 nan 8.230 nan 0.000 0.468 131 N N 1.673 120.254 118.700 -0.199 0.000 2.727 131 N HA -0.255 4.484 4.740 -0.001 0.000 0.251 131 N C -0.252 175.213 175.510 -0.076 0.000 1.040 131 N CA 0.725 53.711 53.050 -0.106 0.000 0.712 131 N CB -0.727 37.807 38.487 0.078 0.000 0.912 131 N HN 0.476 nan 8.380 nan 0.000 0.545 132 K N 0.883 121.106 120.400 -0.295 0.000 2.535 132 K HA 0.375 4.695 4.320 -0.001 0.000 0.250 132 K C -0.772 175.708 176.600 -0.200 0.000 0.948 132 K CA -0.748 55.427 56.287 -0.187 0.000 0.796 132 K CB 0.892 33.250 32.500 -0.236 0.000 1.216 132 K HN 0.272 nan 8.250 nan 0.000 0.432 133 M N 4.761 124.303 119.600 -0.096 0.000 2.233 133 M HA 0.393 4.872 4.480 -0.001 0.000 0.355 133 M C -1.538 174.585 176.300 -0.294 0.000 1.191 133 M CA -0.435 54.858 55.300 -0.013 0.000 1.101 133 M CB 0.456 33.122 32.600 0.110 0.000 1.592 133 M HN 0.560 nan 8.290 nan 0.000 0.461 134 F N 4.339 124.281 119.950 -0.013 0.000 2.467 134 F HA 0.587 5.113 4.527 -0.002 0.000 0.336 134 F C 0.011 175.810 175.800 -0.002 0.000 1.123 134 F CA -0.565 57.419 58.000 -0.026 0.000 0.964 134 F CB 1.418 40.396 39.000 -0.036 0.000 1.136 134 F HN 0.758 nan 8.300 nan 0.000 0.447 135 C N 0.755 120.124 119.300 0.116 0.000 3.311 135 C HA 0.664 5.123 4.460 -0.001 0.000 0.325 135 C C -1.114 173.927 174.990 0.086 0.000 1.352 135 C CA -1.130 57.952 59.018 0.106 0.000 1.308 135 C CB 1.423 29.231 27.740 0.113 0.000 1.619 135 C HN 0.831 nan 8.230 nan 0.000 0.469 136 Q N 0.783 120.637 119.800 0.090 0.000 2.221 136 Q HA 0.521 4.860 4.340 -0.001 0.000 0.242 136 Q C -0.372 175.680 176.000 0.086 0.000 0.940 136 Q CA -0.650 55.199 55.803 0.076 0.000 0.896 136 Q CB 1.693 30.470 28.738 0.065 0.000 1.226 136 Q HN 0.753 nan 8.270 nan 0.000 0.463 137 L N 1.266 122.527 121.223 0.064 0.000 2.525 137 L HA -0.020 4.319 4.340 -0.001 0.000 0.278 137 L C 0.522 177.425 176.870 0.054 0.000 1.218 137 L CA 1.051 55.921 54.840 0.049 0.000 0.878 137 L CB 0.157 42.205 42.059 -0.017 0.000 1.127 137 L HN 1.022 nan 8.230 nan 0.000 0.492 138 A N 2.387 125.247 122.820 0.067 0.000 3.153 138 A HA -0.256 4.063 4.320 -0.001 0.000 0.265 138 A C 0.404 178.025 177.584 0.062 0.000 1.212 138 A CA 1.551 53.620 52.037 0.053 0.000 1.018 138 A CB -1.836 17.179 19.000 0.025 0.000 1.130 138 A HN 0.658 nan 8.150 nan 0.000 0.873 139 K N 0.890 121.340 120.400 0.084 0.000 2.110 139 K HA 0.565 4.884 4.320 -0.001 0.000 0.263 139 K C 0.331 176.978 176.600 0.079 0.000 0.975 139 K CA 0.263 56.589 56.287 0.067 0.000 0.895 139 K CB 0.905 33.443 32.500 0.063 0.000 1.060 139 K HN 0.260 nan 8.250 nan 0.000 0.448 140 T N 1.923 116.486 114.554 0.015 0.000 2.822 140 T HA -0.036 4.313 4.350 -0.001 0.000 0.288 140 T C -0.244 174.465 174.700 0.015 0.000 0.991 140 T CA 0.210 62.280 62.100 -0.049 0.000 1.176 140 T CB -0.435 68.289 68.868 -0.239 0.000 0.951 140 T HN 0.450 nan 8.240 nan 0.000 0.526 141 C N 7.873 127.241 119.300 0.112 0.000 2.317 141 C HA 0.365 4.824 4.460 -0.001 0.000 0.306 141 C C -2.218 172.914 174.990 0.236 0.000 1.087 141 C CA -1.802 57.353 59.018 0.228 0.000 1.529 141 C CB -0.173 27.828 27.740 0.435 0.000 1.880 141 C HN 0.634 nan 8.230 nan 0.000 0.417 142 P HA 0.288 nan 4.420 nan 0.000 0.276 142 P C -0.612 176.789 177.300 0.168 0.000 1.243 142 P CA 0.172 63.408 63.100 0.227 0.000 0.768 142 P CB 0.777 32.584 31.700 0.177 0.000 0.856 143 V N 4.846 124.851 119.914 0.151 0.000 2.487 143 V HA 0.264 4.383 4.120 -0.001 0.000 0.298 143 V C 0.061 176.109 176.094 -0.077 0.000 1.028 143 V CA -0.587 61.697 62.300 -0.026 0.000 0.860 143 V CB 1.625 33.563 31.823 0.192 0.000 0.991 143 V HN 0.443 nan 8.190 nan 0.000 0.427 144 Q N 4.493 124.168 119.800 -0.209 0.000 2.256 144 Q HA 0.605 4.944 4.340 -0.001 0.000 0.254 144 Q C -1.067 174.904 176.000 -0.047 0.000 0.916 144 Q CA -0.358 55.378 55.803 -0.112 0.000 0.932 144 Q CB 1.921 30.680 28.738 0.036 0.000 1.207 144 Q HN 0.592 nan 8.270 nan 0.000 0.426 145 L N 2.672 123.871 121.223 -0.040 0.000 2.275 145 L HA 0.430 4.769 4.340 -0.001 0.000 0.288 145 L C -0.992 175.879 176.870 0.002 0.000 1.046 145 L CA -0.568 54.322 54.840 0.084 0.000 0.805 145 L CB 0.478 42.697 42.059 0.268 0.000 1.193 145 L HN 0.532 nan 8.230 nan 0.000 0.426 146 W N 3.939 125.197 121.300 -0.070 0.000 2.532 146 W HA 0.621 5.280 4.660 -0.001 0.000 0.321 146 W C -0.413 176.128 176.519 0.036 0.000 1.037 146 W CA -0.716 56.615 57.345 -0.023 0.000 1.220 146 W CB 1.856 31.267 29.460 -0.082 0.000 1.361 146 W HN 0.199 nan 8.180 nan 0.000 0.468 147 V N -0.583 119.494 119.914 0.271 0.000 3.001 147 V HA 0.541 4.660 4.120 -0.001 0.000 0.314 147 V C 0.032 176.241 176.094 0.192 0.000 1.099 147 V CA -0.782 61.654 62.300 0.227 0.000 0.989 147 V CB 2.561 34.479 31.823 0.158 0.000 1.040 147 V HN 0.505 nan 8.190 nan 0.000 0.434 148 D N 1.362 121.864 120.400 0.170 0.000 2.305 148 D HA 0.143 4.782 4.640 -0.001 0.000 0.206 148 D C 0.758 177.133 176.300 0.124 0.000 0.974 148 D CA 1.496 55.576 54.000 0.133 0.000 0.871 148 D CB 0.571 41.430 40.800 0.098 0.000 0.947 148 D HN 0.880 nan 8.370 nan 0.000 0.516 149 S N -1.349 114.449 115.700 0.162 0.000 2.541 149 S HA 0.369 4.838 4.470 -0.001 0.000 0.271 149 S C -0.409 174.275 174.600 0.139 0.000 1.133 149 S CA -0.900 57.396 58.200 0.159 0.000 0.876 149 S CB 2.014 65.318 63.200 0.173 0.000 1.105 149 S HN -0.198 nan 8.310 nan 0.000 0.470 150 T N 4.261 118.858 114.554 0.071 0.000 2.888 150 T HA 0.356 4.705 4.350 -0.001 0.000 0.301 150 T C -2.292 172.274 174.700 -0.224 0.000 1.001 150 T CA -0.113 61.971 62.100 -0.027 0.000 1.147 150 T CB -0.113 68.791 68.868 0.060 0.000 0.931 150 T HN 0.450 nan 8.240 nan 0.000 0.541 151 P HA 0.273 nan 4.420 nan 0.000 0.274 151 P C -2.354 174.728 177.300 -0.363 0.000 1.237 151 P CA -1.613 60.904 63.100 -0.971 0.000 0.793 151 P CB -0.377 30.580 31.700 -1.238 0.000 0.977 152 P HA 0.069 nan 4.420 nan 0.000 0.269 152 P C -2.311 174.954 177.300 -0.059 0.000 1.211 152 P CA -0.896 62.158 63.100 -0.078 0.000 0.781 152 P CB -1.229 30.451 31.700 -0.033 0.000 0.877 153 P HA -0.053 nan 4.420 nan 0.000 0.266 153 P C 1.010 178.299 177.300 -0.018 0.000 1.193 153 P CA 1.133 64.228 63.100 -0.010 0.000 0.770 153 P CB -0.051 31.644 31.700 -0.009 0.000 0.836 154 G N 1.227 110.020 108.800 -0.013 0.000 2.241 154 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.244 154 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.244 154 G C 0.351 175.236 174.900 -0.026 0.000 0.998 154 G CA 0.264 45.353 45.100 -0.018 0.000 0.621 154 G HN 0.680 nan 8.290 nan 0.000 0.519 155 T N 2.681 117.211 114.554 -0.040 0.000 2.933 155 T HA 0.422 4.771 4.350 -0.001 0.000 0.306 155 T C 0.688 175.377 174.700 -0.018 0.000 1.045 155 T CA 0.495 62.552 62.100 -0.072 0.000 1.143 155 T CB 0.597 69.362 68.868 -0.172 0.000 1.003 155 T HN 0.500 nan 8.240 nan 0.000 0.540 156 R N 1.235 121.710 120.500 -0.042 0.000 2.854 156 R HA 0.649 4.988 4.340 -0.001 0.000 0.271 156 R C -1.318 174.969 176.300 -0.021 0.000 0.994 156 R CA -0.948 55.144 56.100 -0.014 0.000 0.945 156 R CB 1.941 32.227 30.300 -0.023 0.000 1.194 156 R HN 0.360 nan 8.270 nan 0.000 0.476 157 V N 1.924 121.852 119.914 0.024 0.000 2.378 157 V HA 0.460 4.579 4.120 -0.001 0.000 0.288 157 V C 0.019 176.158 176.094 0.075 0.000 1.016 157 V CA -0.839 61.495 62.300 0.056 0.000 0.840 157 V CB 1.327 33.237 31.823 0.145 0.000 0.994 157 V HN 0.624 nan 8.190 nan 0.000 0.431 158 R N 3.309 123.847 120.500 0.064 0.000 2.589 158 R HA 0.840 5.180 4.340 -0.001 0.000 0.293 158 R C -0.615 175.742 176.300 0.096 0.000 0.963 158 R CA -0.389 55.752 56.100 0.069 0.000 0.905 158 R CB 1.860 32.180 30.300 0.032 0.000 1.144 158 R HN 0.829 nan 8.270 nan 0.000 0.459 159 A N 5.200 128.071 122.820 0.084 0.000 2.331 159 A HA 0.597 4.917 4.320 -0.001 0.000 0.320 159 A C -0.976 176.599 177.584 -0.014 0.000 1.138 159 A CA -0.780 51.252 52.037 -0.008 0.000 0.790 159 A CB 1.444 20.346 19.000 -0.165 0.000 1.206 159 A HN 0.812 nan 8.150 nan 0.000 0.470 160 M N 2.626 122.198 119.600 -0.047 0.000 2.484 160 M HA 0.712 5.191 4.480 -0.001 0.000 0.289 160 M C -1.095 175.155 176.300 -0.084 0.000 1.206 160 M CA -0.577 54.702 55.300 -0.035 0.000 0.892 160 M CB 2.072 34.663 32.600 -0.015 0.000 1.712 160 M HN 0.895 nan 8.290 nan 0.000 0.462 161 A N 4.723 127.490 122.820 -0.088 0.000 2.312 161 A HA 0.854 5.173 4.320 -0.001 0.000 0.326 161 A C -0.875 176.592 177.584 -0.195 0.000 1.172 161 A CA -0.757 51.197 52.037 -0.138 0.000 0.821 161 A CB 0.597 19.531 19.000 -0.110 0.000 1.166 161 A HN 0.950 nan 8.150 nan 0.000 0.493 162 I N -1.739 118.701 120.570 -0.216 0.000 2.894 162 I HA 0.627 4.796 4.170 -0.001 0.000 0.302 162 I C -1.490 174.481 176.117 -0.242 0.000 1.188 162 I CA -1.104 60.061 61.300 -0.226 0.000 1.014 162 I CB 1.593 39.536 38.000 -0.094 0.000 1.242 162 I HN 0.547 nan 8.210 nan 0.000 0.430 163 Y N 3.130 123.427 120.300 -0.005 0.000 2.511 163 Y HA 0.147 4.697 4.550 -0.001 0.000 0.332 163 Y C 1.567 177.475 175.900 0.014 0.000 1.177 163 Y CA 0.052 58.158 58.100 0.010 0.000 1.422 163 Y CB 0.765 39.258 38.460 0.056 0.000 1.271 163 Y HN 0.670 nan 8.280 nan 0.000 0.550 164 K N 1.741 122.237 120.400 0.159 0.000 2.057 164 K HA -0.157 4.162 4.320 -0.001 0.000 0.207 164 K C -0.091 176.570 176.600 0.101 0.000 1.049 164 K CA 1.136 57.476 56.287 0.089 0.000 0.931 164 K CB 0.085 32.618 32.500 0.056 0.000 0.714 164 K HN 0.739 nan 8.250 nan 0.000 0.440 165 Q N 0.571 120.458 119.800 0.146 0.000 2.304 165 Q HA 0.010 4.349 4.340 -0.001 0.000 0.260 165 Q C 1.039 177.082 176.000 0.071 0.000 0.965 165 Q CA -0.072 55.793 55.803 0.104 0.000 0.898 165 Q CB 1.615 30.447 28.738 0.155 0.000 1.196 165 Q HN 0.332 nan 8.270 nan 0.000 0.402 166 S N 2.126 117.835 115.700 0.015 0.000 2.400 166 S HA -0.255 4.215 4.470 -0.001 0.000 0.232 166 S C 1.567 176.135 174.600 -0.052 0.000 1.025 166 S CA 1.348 59.547 58.200 -0.002 0.000 0.993 166 S CB -0.137 63.055 63.200 -0.012 0.000 0.808 166 S HN 0.775 nan 8.310 nan 0.000 0.478 167 Q N 0.646 120.350 119.800 -0.159 0.000 2.437 167 Q HA -0.121 4.218 4.340 -0.001 0.000 0.210 167 Q C 0.851 176.593 176.000 -0.431 0.000 0.972 167 Q CA 1.285 56.906 55.803 -0.304 0.000 0.903 167 Q CB -0.627 27.874 28.738 -0.394 0.000 0.967 167 Q HN 0.773 nan 8.270 nan 0.000 0.486 168 H N -0.775 118.282 119.070 -0.021 0.000 2.893 168 H HA 0.276 4.831 4.556 -0.001 0.000 0.270 168 H C 1.454 176.847 175.328 0.108 0.000 1.095 168 H CA -0.100 55.922 56.048 -0.044 0.000 1.186 168 H CB 0.354 29.970 29.762 -0.244 0.000 1.562 168 H HN 0.200 nan 8.280 nan 0.000 0.536 169 M N 1.514 121.227 119.600 0.188 0.000 2.279 169 M HA -0.117 4.362 4.480 -0.001 0.000 0.264 169 M C 1.857 178.243 176.300 0.144 0.000 1.062 169 M CA 1.539 56.948 55.300 0.182 0.000 1.099 169 M CB 0.029 32.689 32.600 0.100 0.000 1.394 169 M HN 0.169 nan 8.290 nan 0.000 0.426 170 T N -2.532 112.093 114.554 0.117 0.000 3.118 170 T HA 0.009 4.358 4.350 -0.001 0.000 0.260 170 T C 0.585 175.360 174.700 0.125 0.000 1.139 170 T CA 0.045 62.203 62.100 0.096 0.000 1.085 170 T CB -0.259 68.648 68.868 0.066 0.000 0.934 170 T HN 0.484 nan 8.240 nan 0.000 0.518 171 E N 1.510 121.825 120.200 0.191 0.000 2.227 171 E HA 0.360 4.710 4.350 -0.001 0.000 0.282 171 E C -0.710 176.011 176.600 0.202 0.000 1.015 171 E CA -0.693 55.832 56.400 0.208 0.000 0.823 171 E CB 1.253 31.093 29.700 0.233 0.000 1.081 171 E HN 0.070 nan 8.360 nan 0.000 0.396 172 V N 4.948 124.919 119.914 0.096 0.000 2.493 172 V HA -0.051 4.068 4.120 -0.001 0.000 0.292 172 V C 0.166 176.210 176.094 -0.084 0.000 1.016 172 V CA -0.070 62.209 62.300 -0.034 0.000 1.097 172 V CB 0.789 32.567 31.823 -0.076 0.000 0.947 172 V HN 0.466 nan 8.190 nan 0.000 0.479 173 V N 7.959 127.707 119.914 -0.277 0.000 2.439 173 V HA 0.353 4.472 4.120 -0.001 0.000 0.271 173 V C 0.537 176.483 176.094 -0.246 0.000 1.040 173 V CA -0.034 62.050 62.300 -0.359 0.000 1.002 173 V CB -0.006 31.491 31.823 -0.542 0.000 1.000 173 V HN 1.061 nan 8.190 nan 0.000 0.477 174 R N 4.090 124.531 120.500 -0.099 0.000 2.817 174 R HA 0.695 5.034 4.340 -0.001 0.000 0.268 174 R C -0.703 175.634 176.300 0.063 0.000 1.027 174 R CA -1.227 54.850 56.100 -0.037 0.000 0.928 174 R CB 1.754 32.026 30.300 -0.046 0.000 1.228 174 R HN 0.427 nan 8.270 nan 0.000 0.469 175 R N 0.319 120.882 120.500 0.106 0.000 2.641 175 R HA 0.171 4.510 4.340 -0.001 0.000 0.269 175 R C 0.379 176.751 176.300 0.119 0.000 1.074 175 R CA -0.211 55.959 56.100 0.118 0.000 1.133 175 R CB 0.324 30.696 30.300 0.120 0.000 1.029 175 R HN 0.790 nan 8.270 nan 0.000 0.488 176 C N 1.129 120.518 119.300 0.148 0.000 2.705 176 C HA 0.201 4.660 4.460 -0.001 0.000 0.382 176 C C -1.134 173.920 174.990 0.108 0.000 1.322 176 C CA -1.559 57.537 59.018 0.131 0.000 2.290 176 C CB 0.401 28.239 27.740 0.164 0.000 2.650 176 C HN 0.614 nan 8.230 nan 0.000 0.695 177 P HA -0.171 nan 4.420 nan 0.000 0.216 177 P C 1.496 178.839 177.300 0.072 0.000 1.153 177 P CA 2.173 65.312 63.100 0.065 0.000 0.858 177 P CB -0.303 31.428 31.700 0.051 0.000 0.789 178 H N -0.741 118.302 119.070 -0.045 0.000 2.290 178 H HA -0.173 4.383 4.556 -0.001 0.000 0.298 178 H C 1.871 177.128 175.328 -0.119 0.000 1.087 178 H CA 2.076 58.049 56.048 -0.125 0.000 1.291 178 H CB -0.957 28.656 29.762 -0.249 0.000 1.369 178 H HN 0.249 nan 8.280 nan 0.000 0.492 179 H N -0.593 118.366 119.070 -0.185 0.000 2.428 179 H HA -0.003 4.552 4.556 -0.002 0.000 0.296 179 H C 2.252 177.497 175.328 -0.138 0.000 1.062 179 H CA 0.890 56.783 56.048 -0.259 0.000 1.350 179 H CB 0.139 29.846 29.762 -0.092 0.000 1.403 179 H HN 0.525 nan 8.280 nan 0.000 0.533 180 E N 1.251 121.481 120.200 0.050 0.000 2.219 180 E HA -0.200 4.149 4.350 -0.001 0.000 0.198 180 E C 1.342 177.936 176.600 -0.010 0.000 0.998 180 E CA 0.924 57.343 56.400 0.030 0.000 0.818 180 E CB 0.137 29.864 29.700 0.047 0.000 0.741 180 E HN 0.450 nan 8.360 nan 0.000 0.477 181 R N -0.107 120.366 120.500 -0.045 0.000 2.362 181 R HA 0.126 4.465 4.340 -0.001 0.000 0.227 181 R C 0.613 176.872 176.300 -0.067 0.000 0.905 181 R CA 0.042 56.118 56.100 -0.040 0.000 1.067 181 R CB 0.255 30.549 30.300 -0.010 0.000 1.078 181 R HN 0.233 nan 8.270 nan 0.000 0.516 182 C N -0.960 118.269 119.300 -0.118 0.000 2.422 182 C HA 0.475 4.934 4.460 -0.001 0.000 0.364 182 C C 0.877 175.843 174.990 -0.041 0.000 1.251 182 C CA -0.821 58.137 59.018 -0.100 0.000 2.441 182 C CB 1.530 29.175 27.740 -0.159 0.000 2.393 182 C HN 0.098 nan 8.230 nan 0.000 0.606 183 S N 1.777 117.464 115.700 -0.021 0.000 3.334 183 S HA 0.224 4.693 4.470 -0.001 0.000 0.188 183 S C 0.186 174.780 174.600 -0.009 0.000 1.404 183 S CA -0.171 58.020 58.200 -0.014 0.000 1.040 183 S CB -0.520 62.676 63.200 -0.007 0.000 1.352 183 S HN 0.927 nan 8.310 nan 0.000 0.501 184 D N -0.300 120.092 120.400 -0.013 0.000 2.538 184 D HA 0.097 4.737 4.640 -0.001 0.000 0.231 184 D C 0.405 176.692 176.300 -0.022 0.000 1.229 184 D CA -0.310 53.685 54.000 -0.009 0.000 0.828 184 D CB -0.061 40.741 40.800 0.004 0.000 1.035 184 D HN 0.220 nan 8.370 nan 0.000 0.495 185 S N 0.778 116.458 115.700 -0.034 0.000 2.558 185 S HA 0.009 4.478 4.470 -0.001 0.000 0.288 185 S C 0.810 175.388 174.600 -0.037 0.000 1.318 185 S CA 0.026 58.194 58.200 -0.053 0.000 1.056 185 S CB 0.559 63.723 63.200 -0.060 0.000 0.853 185 S HN 0.344 nan 8.310 nan 0.000 0.505 186 D N 2.027 122.401 120.400 -0.043 0.000 2.328 186 D HA 0.247 4.886 4.640 -0.001 0.000 0.221 186 D C 1.256 177.546 176.300 -0.016 0.000 1.072 186 D CA 0.663 54.653 54.000 -0.017 0.000 0.850 186 D CB -0.342 40.459 40.800 0.002 0.000 0.922 186 D HN 0.795 nan 8.370 nan 0.000 0.516 187 G N -0.079 108.702 108.800 -0.031 0.000 2.339 187 G HA2 -0.244 3.716 3.960 -0.001 0.000 0.209 187 G HA3 -0.244 3.716 3.960 -0.001 0.000 0.209 187 G C 0.671 175.551 174.900 -0.034 0.000 1.015 187 G CA 0.225 45.309 45.100 -0.025 0.000 0.635 187 G HN 0.269 nan 8.290 nan 0.000 0.499 188 L N 0.776 121.977 121.223 -0.037 0.000 2.624 188 L HA 0.600 4.939 4.340 -0.001 0.000 0.222 188 L C 1.833 178.585 176.870 -0.197 0.000 1.046 188 L CA 1.277 56.098 54.840 -0.032 0.000 0.872 188 L CB -0.617 41.497 42.059 0.091 0.000 1.190 188 L HN 0.563 nan 8.230 nan 0.000 0.487 189 A N 2.050 124.654 122.820 -0.359 0.000 2.488 189 A HA 0.423 4.742 4.320 -0.001 0.000 0.249 189 A C -2.160 175.072 177.584 -0.586 0.000 1.083 189 A CA -0.689 50.790 52.037 -0.930 0.000 0.768 189 A CB -0.529 18.077 19.000 -0.657 0.000 1.017 189 A HN 0.025 nan 8.150 nan 0.000 0.496 190 P HA 0.187 nan 4.420 nan 0.000 0.274 190 P C -1.888 175.289 177.300 -0.204 0.000 1.237 190 P CA -1.259 61.634 63.100 -0.345 0.000 0.793 190 P CB 0.302 31.800 31.700 -0.335 0.000 0.977 191 P HA -0.103 nan 4.420 nan 0.000 0.229 191 P C 0.730 178.040 177.300 0.017 0.000 1.160 191 P CA 1.297 64.372 63.100 -0.041 0.000 0.777 191 P CB 0.140 31.823 31.700 -0.028 0.000 0.814 192 Q N -1.685 118.144 119.800 0.050 0.000 2.354 192 Q HA 0.020 4.359 4.340 -0.001 0.000 0.203 192 Q C 0.904 176.998 176.000 0.158 0.000 0.933 192 Q CA 0.342 56.210 55.803 0.108 0.000 0.901 192 Q CB -0.728 28.081 28.738 0.117 0.000 1.007 192 Q HN 0.405 nan 8.270 nan 0.000 0.495 193 H N 1.034 120.077 119.070 -0.045 0.000 2.975 193 H HA -0.002 4.553 4.556 -0.001 0.000 0.303 193 H C 0.700 176.084 175.328 0.093 0.000 1.023 193 H CA -0.190 55.891 56.048 0.055 0.000 1.473 193 H CB 1.431 31.138 29.762 -0.092 0.000 1.498 193 H HN 0.158 nan 8.280 nan 0.000 0.549 194 L N 5.486 126.825 121.223 0.193 0.000 2.056 194 L HA 0.024 4.364 4.340 -0.001 0.000 0.207 194 L C 0.594 177.515 176.870 0.086 0.000 1.078 194 L CA 1.599 56.515 54.840 0.128 0.000 0.749 194 L CB 0.148 42.272 42.059 0.109 0.000 0.901 194 L HN 0.472 nan 8.230 nan 0.000 0.433 195 I N 0.768 121.391 120.570 0.088 0.000 2.336 195 I HA 0.296 4.465 4.170 -0.001 0.000 0.292 195 I C -0.053 176.185 176.117 0.201 0.000 0.991 195 I CA -0.395 60.883 61.300 -0.038 0.000 1.227 195 I CB 1.057 38.991 38.000 -0.111 0.000 1.366 195 I HN 0.084 nan 8.210 nan 0.000 0.466 196 R N 4.335 124.925 120.500 0.151 0.000 2.803 196 R HA 0.751 5.090 4.340 -0.001 0.000 0.276 196 R C -1.240 175.193 176.300 0.222 0.000 0.978 196 R CA -0.959 55.323 56.100 0.302 0.000 0.939 196 R CB 2.770 33.180 30.300 0.183 0.000 1.179 196 R HN 0.304 nan 8.270 nan 0.000 0.472 197 V N 2.119 122.135 119.914 0.170 0.000 2.483 197 V HA 0.215 4.334 4.120 -0.001 0.000 0.295 197 V C 0.017 176.128 176.094 0.028 0.000 1.035 197 V CA -0.550 61.746 62.300 -0.006 0.000 0.896 197 V CB 1.537 33.275 31.823 -0.142 0.000 0.986 197 V HN 0.808 nan 8.190 nan 0.000 0.447 198 E N 3.093 123.297 120.200 0.006 0.000 2.212 198 E HA 0.628 4.978 4.350 -0.001 0.000 0.270 198 E C 0.624 177.225 176.600 0.002 0.000 0.956 198 E CA -0.175 56.245 56.400 0.034 0.000 0.825 198 E CB 1.805 31.544 29.700 0.064 0.000 1.167 198 E HN 0.962 nan 8.360 nan 0.000 0.400 199 G N 2.039 110.841 108.800 0.003 0.000 2.153 199 G HA2 -0.271 3.688 3.960 -0.001 0.000 0.252 199 G HA3 -0.271 3.688 3.960 -0.001 0.000 0.252 199 G C -0.284 174.577 174.900 -0.065 0.000 0.994 199 G CA 0.392 45.478 45.100 -0.023 0.000 0.698 199 G HN 0.648 nan 8.290 nan 0.000 0.521 200 N N -0.132 118.530 118.700 -0.064 0.000 2.504 200 N HA 0.407 5.146 4.740 -0.001 0.000 0.280 200 N C 1.310 176.785 175.510 -0.058 0.000 1.052 200 N CA -0.699 52.300 53.050 -0.084 0.000 0.887 200 N CB 1.225 39.640 38.487 -0.120 0.000 1.323 200 N HN 0.018 nan 8.380 nan 0.000 0.509 201 L N 2.354 123.545 121.223 -0.053 0.000 2.362 201 L HA 0.040 4.379 4.340 -0.001 0.000 0.219 201 L C 1.593 178.440 176.870 -0.039 0.000 1.134 201 L CA 0.871 55.689 54.840 -0.036 0.000 0.807 201 L CB 0.073 42.112 42.059 -0.034 0.000 0.927 201 L HN 0.362 nan 8.230 nan 0.000 0.447 202 R N -0.765 119.700 120.500 -0.058 0.000 2.427 202 R HA 0.144 4.483 4.340 -0.001 0.000 0.262 202 R C 0.202 176.456 176.300 -0.078 0.000 0.943 202 R CA -0.290 55.774 56.100 -0.060 0.000 1.081 202 R CB 0.633 30.895 30.300 -0.064 0.000 1.166 202 R HN 0.026 nan 8.270 nan 0.000 0.534 203 V N 1.437 121.297 119.914 -0.091 0.000 2.740 203 V HA 0.007 4.126 4.120 -0.001 0.000 0.303 203 V C -0.154 175.834 176.094 -0.177 0.000 1.054 203 V CA 0.528 62.731 62.300 -0.161 0.000 1.106 203 V CB 1.085 32.807 31.823 -0.168 0.000 0.957 203 V HN 0.260 nan 8.190 nan 0.000 0.486 204 E N 4.060 124.085 120.200 -0.293 0.000 2.340 204 E HA 0.459 4.808 4.350 -0.001 0.000 0.273 204 E C -1.995 174.344 176.600 -0.436 0.000 0.891 204 E CA -0.578 55.684 56.400 -0.229 0.000 0.757 204 E CB 2.412 32.048 29.700 -0.107 0.000 1.231 204 E HN 0.706 nan 8.360 nan 0.000 0.439 205 Y N 1.504 121.752 120.300 -0.087 0.000 2.352 205 Y HA 0.474 5.023 4.550 -0.002 0.000 0.339 205 Y C -0.341 175.533 175.900 -0.043 0.000 0.992 205 Y CA -0.659 57.355 58.100 -0.143 0.000 1.100 205 Y CB 1.148 39.329 38.460 -0.466 0.000 1.192 205 Y HN 0.215 nan 8.280 nan 0.000 0.458 206 L N 3.343 124.710 121.223 0.240 0.000 2.386 206 L HA 0.511 4.850 4.340 -0.001 0.000 0.271 206 L C -1.280 175.762 176.870 0.286 0.000 0.993 206 L CA -0.816 54.143 54.840 0.199 0.000 0.819 206 L CB 2.188 44.315 42.059 0.113 0.000 1.294 206 L HN 0.558 nan 8.230 nan 0.000 0.414 207 D N 1.223 121.750 120.400 0.212 0.000 2.349 207 D HA 0.163 4.802 4.640 -0.001 0.000 0.232 207 D C -0.613 175.771 176.300 0.140 0.000 1.071 207 D CA -0.342 53.788 54.000 0.217 0.000 0.832 207 D CB 1.440 42.367 40.800 0.211 0.000 1.086 207 D HN 0.316 nan 8.370 nan 0.000 0.504 208 D N 1.727 122.193 120.400 0.111 0.000 2.389 208 D HA 0.068 4.707 4.640 -0.001 0.000 0.247 208 D C 0.759 177.037 176.300 -0.037 0.000 1.128 208 D CA 0.129 54.140 54.000 0.018 0.000 0.884 208 D CB 0.964 41.750 40.800 -0.023 0.000 1.194 208 D HN 0.360 nan 8.370 nan 0.000 0.441 209 R N 2.576 123.033 120.500 -0.072 0.000 2.223 209 R HA -0.026 4.313 4.340 -0.001 0.000 0.198 209 R C 1.512 177.637 176.300 -0.291 0.000 0.984 209 R CA 0.186 56.233 56.100 -0.087 0.000 1.018 209 R CB 0.140 30.433 30.300 -0.011 0.000 0.945 209 R HN 0.374 nan 8.270 nan 0.000 0.479 210 N N -0.002 118.509 118.700 -0.314 0.000 2.124 210 N HA -0.118 4.621 4.740 -0.001 0.000 0.188 210 N C 1.686 176.743 175.510 -0.756 0.000 1.045 210 N CA 2.164 54.959 53.050 -0.426 0.000 0.846 210 N CB -0.135 38.221 38.487 -0.219 0.000 1.020 210 N HN 0.120 nan 8.380 nan 0.000 0.432 211 T N -3.058 111.206 114.554 -0.483 0.000 3.023 211 T HA 0.033 4.382 4.350 -0.001 0.000 0.266 211 T C 0.504 175.025 174.700 -0.298 0.000 1.093 211 T CA 0.827 62.716 62.100 -0.351 0.000 1.129 211 T CB -0.467 68.327 68.868 -0.123 0.000 0.899 211 T HN 0.267 nan 8.240 nan 0.000 0.491 212 F N -0.318 119.648 119.950 0.027 0.000 2.748 212 F HA -0.175 4.351 4.527 -0.002 0.000 0.370 212 F C 0.643 176.456 175.800 0.022 0.000 0.620 212 F CA -0.086 57.935 58.000 0.036 0.000 1.233 212 F CB -2.296 36.716 39.000 0.021 0.000 1.708 212 F HN 0.214 nan 8.300 nan 0.000 0.298 213 R N 0.761 121.320 120.500 0.098 0.000 2.490 213 R HA 0.366 4.705 4.340 -0.001 0.000 0.280 213 R C 0.217 176.582 176.300 0.109 0.000 1.077 213 R CA -0.236 55.875 56.100 0.018 0.000 1.065 213 R CB 0.373 30.668 30.300 -0.008 0.000 1.003 213 R HN 0.385 nan 8.270 nan 0.000 0.470 214 H N 0.104 119.130 119.070 -0.072 0.000 2.511 214 H HA 0.276 4.831 4.556 -0.001 0.000 0.346 214 H C 0.072 175.404 175.328 0.005 0.000 1.128 214 H CA -0.548 55.420 56.048 -0.133 0.000 1.342 214 H CB 1.368 30.787 29.762 -0.572 0.000 1.470 214 H HN 0.646 nan 8.280 nan 0.000 0.546 215 S N 1.403 117.270 115.700 0.279 0.000 2.596 215 S HA 0.501 4.970 4.470 -0.001 0.000 0.270 215 S C -1.315 173.416 174.600 0.217 0.000 1.155 215 S CA -0.950 57.367 58.200 0.194 0.000 0.827 215 S CB 1.912 65.174 63.200 0.103 0.000 1.130 215 S HN 0.432 nan 8.310 nan 0.000 0.467 216 V N 0.863 120.832 119.914 0.091 0.000 2.709 216 V HA 0.907 5.026 4.120 -0.001 0.000 0.308 216 V C -1.292 174.760 176.094 -0.069 0.000 1.062 216 V CA -0.502 61.720 62.300 -0.129 0.000 0.901 216 V CB 1.593 33.316 31.823 -0.166 0.000 1.003 216 V HN 1.230 nan 8.190 nan 0.000 0.425 217 V N 7.314 127.136 119.914 -0.153 0.000 2.686 217 V HA 0.826 4.946 4.120 -0.001 0.000 0.306 217 V C -0.935 175.095 176.094 -0.107 0.000 1.065 217 V CA 0.086 62.344 62.300 -0.070 0.000 0.894 217 V CB 2.227 34.022 31.823 -0.048 0.000 1.004 217 V HN 1.242 nan 8.190 nan 0.000 0.424 218 V N 4.184 124.061 119.914 -0.060 0.000 2.960 218 V HA 0.818 4.937 4.120 -0.001 0.000 0.315 218 V C -2.808 173.260 176.094 -0.044 0.000 1.087 218 V CA -2.810 59.444 62.300 -0.078 0.000 0.982 218 V CB 1.726 33.487 31.823 -0.104 0.000 1.039 218 V HN 0.734 nan 8.190 nan 0.000 0.437 219 P HA 0.176 nan 4.420 nan 0.000 0.271 219 P C -1.227 176.058 177.300 -0.024 0.000 1.218 219 P CA 0.145 63.227 63.100 -0.030 0.000 0.780 219 P CB 0.066 31.735 31.700 -0.052 0.000 0.901 220 Y N 2.252 122.498 120.300 -0.091 0.000 2.377 220 Y HA 0.191 4.741 4.550 -0.001 0.000 0.330 220 Y C 0.171 176.013 175.900 -0.097 0.000 1.108 220 Y CA 0.219 58.262 58.100 -0.094 0.000 1.308 220 Y CB 0.546 38.935 38.460 -0.119 0.000 1.216 220 Y HN 0.368 nan 8.280 nan 0.000 0.518 221 E N 7.934 127.549 120.200 -0.974 0.000 2.212 221 E HA 0.338 4.688 4.350 -0.001 0.000 0.268 221 E C -2.581 173.345 176.600 -1.123 0.000 0.902 221 E CA -2.497 53.425 56.400 -0.796 0.000 0.779 221 E CB 1.541 30.980 29.700 -0.434 0.000 1.172 221 E HN 0.511 nan 8.360 nan 0.000 0.409 222 P HA 0.023 nan 4.420 nan 0.000 0.268 222 P C -2.527 174.607 177.300 -0.276 0.000 1.208 222 P CA -0.905 62.024 63.100 -0.284 0.000 0.777 222 P CB -0.198 31.439 31.700 -0.106 0.000 0.875 223 P HA 0.027 nan 4.420 nan 0.000 0.267 223 P C -0.113 177.087 177.300 -0.168 0.000 1.205 223 P CA 0.232 63.204 63.100 -0.213 0.000 0.765 223 P CB 0.226 31.797 31.700 -0.216 0.000 0.828 224 E N 1.127 121.227 120.200 -0.167 0.000 2.492 224 E HA -0.011 4.338 4.350 -0.001 0.000 0.266 224 E C -0.000 176.538 176.600 -0.103 0.000 1.047 224 E CA -0.094 56.229 56.400 -0.128 0.000 0.968 224 E CB 0.153 29.780 29.700 -0.122 0.000 0.960 224 E HN 0.221 nan 8.360 nan 0.000 0.452 225 V N 1.654 121.521 119.914 -0.080 0.000 2.625 225 V HA 0.070 4.189 4.120 -0.001 0.000 0.305 225 V C 1.621 177.680 176.094 -0.058 0.000 1.055 225 V CA 1.304 63.568 62.300 -0.060 0.000 1.209 225 V CB -0.450 31.344 31.823 -0.048 0.000 0.877 225 V HN 1.064 nan 8.190 nan 0.000 0.489 226 G N 3.211 111.980 108.800 -0.051 0.000 2.320 226 G HA2 -0.292 3.667 3.960 -0.001 0.000 0.242 226 G HA3 -0.292 3.667 3.960 -0.001 0.000 0.242 226 G C 0.561 175.425 174.900 -0.059 0.000 1.033 226 G CA 0.423 45.496 45.100 -0.044 0.000 0.620 226 G HN 1.197 nan 8.290 nan 0.000 0.517 227 S N 0.290 115.936 115.700 -0.090 0.000 2.601 227 S HA 0.525 4.995 4.470 -0.001 0.000 0.271 227 S C 0.690 175.182 174.600 -0.180 0.000 1.305 227 S CA 0.383 58.502 58.200 -0.135 0.000 1.022 227 S CB 1.047 64.150 63.200 -0.162 0.000 0.940 227 S HN 0.209 nan 8.310 nan 0.000 0.525 228 D N 0.833 121.066 120.400 -0.279 0.000 2.398 228 D HA 0.204 4.843 4.640 -0.001 0.000 0.210 228 D C 0.302 176.164 176.300 -0.730 0.000 1.094 228 D CA 0.303 54.081 54.000 -0.370 0.000 0.839 228 D CB 0.171 40.823 40.800 -0.247 0.000 0.963 228 D HN 0.631 nan 8.370 nan 0.000 0.506 229 C N -1.683 117.150 119.300 -0.778 0.000 3.318 229 C HA 0.695 5.154 4.460 -0.001 0.000 0.322 229 C C -0.314 174.381 174.990 -0.493 0.000 1.398 229 C CA -0.727 57.748 59.018 -0.906 0.000 1.339 229 C CB 1.456 28.131 27.740 -1.776 0.000 1.668 229 C HN -0.054 nan 8.230 nan 0.000 0.462 230 T N 2.260 116.593 114.554 -0.369 0.000 2.758 230 T HA 0.584 4.933 4.350 -0.001 0.000 0.285 230 T C -0.082 174.484 174.700 -0.223 0.000 0.981 230 T CA 0.133 62.069 62.100 -0.273 0.000 0.965 230 T CB 1.089 69.798 68.868 -0.264 0.000 0.927 230 T HN 0.855 nan 8.240 nan 0.000 0.448 231 T N 4.520 118.940 114.554 -0.224 0.000 2.795 231 T HA 0.564 4.913 4.350 -0.001 0.000 0.282 231 T C 0.152 174.712 174.700 -0.233 0.000 0.980 231 T CA -0.472 61.519 62.100 -0.181 0.000 1.012 231 T CB 0.498 69.273 68.868 -0.154 0.000 0.936 231 T HN 0.413 nan 8.240 nan 0.000 0.457 232 I N 2.262 122.722 120.570 -0.183 0.000 2.493 232 I HA 0.314 4.483 4.170 -0.001 0.000 0.298 232 I C 0.094 176.078 176.117 -0.222 0.000 0.998 232 I CA -0.894 60.221 61.300 -0.309 0.000 1.137 232 I CB 1.611 39.372 38.000 -0.399 0.000 1.310 232 I HN 0.632 nan 8.210 nan 0.000 0.445 233 H N 5.364 124.241 119.070 -0.321 0.000 2.661 233 H HA 0.322 4.877 4.556 -0.001 0.000 0.290 233 H C -1.184 174.006 175.328 -0.230 0.000 1.082 233 H CA -0.620 55.316 56.048 -0.187 0.000 1.234 233 H CB 0.677 30.383 29.762 -0.094 0.000 1.387 233 H HN 0.379 nan 8.280 nan 0.000 0.476 234 Y N 1.740 122.136 120.300 0.160 0.000 2.354 234 Y HA 0.205 4.754 4.550 -0.001 0.000 0.322 234 Y C 0.478 176.396 175.900 0.031 0.000 1.253 234 Y CA -0.454 57.681 58.100 0.059 0.000 1.272 234 Y CB 0.998 39.492 38.460 0.058 0.000 1.255 234 Y HN 0.585 nan 8.280 nan 0.000 0.500 235 N N -0.092 118.662 118.700 0.091 0.000 2.262 235 N HA 0.444 5.183 4.740 -0.001 0.000 0.295 235 N C -2.098 173.305 175.510 -0.178 0.000 1.161 235 N CA -0.879 52.203 53.050 0.053 0.000 0.767 235 N CB 1.824 40.347 38.487 0.059 0.000 1.499 235 N HN 0.390 nan 8.380 nan 0.000 0.476 236 Y N 0.986 121.351 120.300 0.109 0.000 2.376 236 Y HA 0.349 4.898 4.550 -0.001 0.000 0.340 236 Y C 0.385 176.296 175.900 0.020 0.000 0.965 236 Y CA -0.817 57.326 58.100 0.072 0.000 1.078 236 Y CB 1.563 40.058 38.460 0.059 0.000 1.193 236 Y HN 0.417 nan 8.280 nan 0.000 0.452 237 M N 1.608 121.270 119.600 0.104 0.000 2.383 237 M HA 0.230 4.709 4.480 -0.001 0.000 0.247 237 M C -0.688 175.530 176.300 -0.138 0.000 1.117 237 M CA 0.220 55.511 55.300 -0.015 0.000 0.995 237 M CB -0.516 32.081 32.600 -0.004 0.000 1.480 237 M HN 0.521 nan 8.290 nan 0.000 0.485 238 C N 0.218 119.486 119.300 -0.053 0.000 2.898 238 C HA 0.443 4.902 4.460 -0.001 0.000 0.304 238 C C 0.256 175.244 174.990 -0.002 0.000 1.237 238 C CA -1.280 57.685 59.018 -0.088 0.000 1.529 238 C CB 1.807 29.582 27.740 0.059 0.000 2.021 238 C HN 0.447 nan 8.230 nan 0.000 0.474 239 N N 0.616 119.330 118.700 0.023 0.000 2.482 239 N HA 0.134 4.873 4.740 -0.001 0.000 0.260 239 N C 0.970 176.513 175.510 0.055 0.000 1.236 239 N CA -0.096 52.983 53.050 0.049 0.000 0.938 239 N CB 0.616 39.146 38.487 0.073 0.000 1.128 239 N HN 0.638 nan 8.380 nan 0.000 0.448 240 S N -0.043 115.675 115.700 0.030 0.000 2.402 240 S HA -0.199 4.271 4.470 -0.001 0.000 0.233 240 S C 1.779 176.403 174.600 0.041 0.000 1.030 240 S CA 1.495 59.713 58.200 0.029 0.000 1.003 240 S CB -0.354 62.846 63.200 -0.000 0.000 0.813 240 S HN 0.764 nan 8.310 nan 0.000 0.477 241 S N -0.240 115.487 115.700 0.045 0.000 2.527 241 S HA 0.071 4.540 4.470 -0.001 0.000 0.222 241 S C 0.793 175.427 174.600 0.057 0.000 0.985 241 S CA -0.258 57.967 58.200 0.043 0.000 0.921 241 S CB -0.844 62.383 63.200 0.044 0.000 0.772 241 S HN 0.412 nan 8.310 nan 0.000 0.529 242 C N 3.097 122.450 119.300 0.090 0.000 2.437 242 C HA 0.146 4.605 4.460 -0.001 0.000 0.399 242 C C 0.805 175.844 174.990 0.082 0.000 1.478 242 C CA -0.138 58.953 59.018 0.121 0.000 1.538 242 C CB -1.430 26.423 27.740 0.189 0.000 2.506 242 C HN 0.688 nan 8.230 nan 0.000 0.603 243 M N 3.986 123.624 119.600 0.064 0.000 2.219 243 M HA 0.387 4.866 4.480 -0.001 0.000 0.353 243 M C 1.202 177.527 176.300 0.042 0.000 1.304 243 M CA 1.532 56.853 55.300 0.035 0.000 1.115 243 M CB 0.275 32.885 32.600 0.017 0.000 1.664 243 M HN 1.011 nan 8.290 nan 0.000 0.459 244 G N 2.796 111.611 108.800 0.025 0.000 2.143 244 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.249 244 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.249 244 G C 0.028 174.956 174.900 0.046 0.000 0.981 244 G CA 0.150 45.267 45.100 0.028 0.000 0.665 244 G HN 1.103 nan 8.290 nan 0.000 0.528 245 G N -1.280 107.555 108.800 0.059 0.000 3.359 245 G HA2 0.551 4.510 3.960 -0.001 0.000 0.187 245 G HA3 0.551 4.510 3.960 -0.001 0.000 0.187 245 G C 1.247 176.205 174.900 0.097 0.000 1.294 245 G CA 0.347 45.502 45.100 0.091 0.000 0.769 245 G HN 0.213 nan 8.290 nan 0.000 0.733 246 M N 0.440 120.122 119.600 0.135 0.000 2.279 246 M HA 0.015 4.494 4.480 -0.001 0.000 0.264 246 M C 1.086 177.396 176.300 0.017 0.000 1.062 246 M CA 0.975 56.385 55.300 0.183 0.000 1.099 246 M CB -0.360 32.352 32.600 0.187 0.000 1.394 246 M HN 0.623 nan 8.290 nan 0.000 0.426 247 N N 1.471 120.174 118.700 0.006 0.000 2.714 247 N HA -0.236 4.503 4.740 -0.001 0.000 0.252 247 N C -0.684 174.787 175.510 -0.065 0.000 1.014 247 N CA 0.450 53.477 53.050 -0.040 0.000 0.735 247 N CB -0.310 38.127 38.487 -0.083 0.000 0.924 247 N HN 0.523 nan 8.380 nan 0.000 0.540 248 R N -2.689 117.795 120.500 -0.026 0.000 3.919 248 R HA -0.182 4.158 4.340 -0.001 0.000 0.412 248 R C -0.615 175.660 176.300 -0.041 0.000 1.102 248 R CA 1.357 57.443 56.100 -0.023 0.000 1.082 248 R CB -1.370 28.917 30.300 -0.022 0.000 1.671 248 R HN 0.455 nan 8.270 nan 0.000 0.540 249 R N 1.615 122.075 120.500 -0.067 0.000 2.265 249 R HA 0.300 4.640 4.340 -0.001 0.000 0.319 249 R C -2.203 174.135 176.300 0.063 0.000 1.006 249 R CA -1.849 54.202 56.100 -0.082 0.000 0.880 249 R CB 0.885 30.960 30.300 -0.375 0.000 1.077 249 R HN -0.115 nan 8.270 nan 0.000 0.454 250 P HA 0.102 nan 4.420 nan 0.000 0.272 250 P C -0.369 176.989 177.300 0.096 0.000 1.223 250 P CA -0.106 63.020 63.100 0.044 0.000 0.784 250 P CB 0.584 32.287 31.700 0.004 0.000 0.923 251 I N -1.323 119.244 120.570 -0.005 0.000 2.957 251 I HA 0.604 4.773 4.170 -0.001 0.000 0.310 251 I C -0.936 175.112 176.117 -0.115 0.000 1.063 251 I CA -1.561 59.699 61.300 -0.066 0.000 1.033 251 I CB 1.808 39.717 38.000 -0.152 0.000 1.230 251 I HN 0.052 nan 8.210 nan 0.000 0.447 252 L N 2.054 123.197 121.223 -0.134 0.000 2.334 252 L HA 0.584 4.923 4.340 -0.001 0.000 0.273 252 L C -0.290 176.425 176.870 -0.260 0.000 1.013 252 L CA -0.603 54.127 54.840 -0.183 0.000 0.816 252 L CB 2.050 44.038 42.059 -0.117 0.000 1.278 252 L HN 0.635 nan 8.230 nan 0.000 0.431 253 T N 2.990 117.261 114.554 -0.472 0.000 2.794 253 T HA 0.604 4.953 4.350 -0.001 0.000 0.280 253 T C -0.206 174.217 174.700 -0.461 0.000 0.987 253 T CA -0.238 61.553 62.100 -0.515 0.000 0.993 253 T CB 1.001 69.380 68.868 -0.815 0.000 0.939 253 T HN 0.260 nan 8.240 nan 0.000 0.449 254 I N 4.378 124.819 120.570 -0.216 0.000 2.362 254 I HA 0.402 4.571 4.170 -0.001 0.000 0.289 254 I C -0.367 175.754 176.117 0.007 0.000 0.994 254 I CA -0.867 60.392 61.300 -0.069 0.000 1.158 254 I CB 1.266 39.254 38.000 -0.020 0.000 1.315 254 I HN 0.348 nan 8.210 nan 0.000 0.451 255 I N 5.710 126.359 120.570 0.132 0.000 2.339 255 I HA 0.308 4.477 4.170 -0.001 0.000 0.290 255 I C 0.326 176.612 176.117 0.282 0.000 0.994 255 I CA -0.252 61.190 61.300 0.236 0.000 1.191 255 I CB 1.359 39.596 38.000 0.395 0.000 1.343 255 I HN 0.554 nan 8.210 nan 0.000 0.458 256 T N 4.116 118.755 114.554 0.141 0.000 2.856 256 T HA 0.637 4.986 4.350 -0.001 0.000 0.283 256 T C -0.553 174.037 174.700 -0.184 0.000 1.008 256 T CA -0.781 61.326 62.100 0.013 0.000 0.997 256 T CB 2.330 71.209 68.868 0.019 0.000 0.992 256 T HN 0.251 nan 8.240 nan 0.000 0.454 257 L N 1.918 122.843 121.223 -0.497 0.000 2.292 257 L HA 0.610 4.949 4.340 -0.001 0.000 0.284 257 L C -0.089 176.621 176.870 -0.266 0.000 1.065 257 L CA 0.120 54.629 54.840 -0.552 0.000 0.806 257 L CB 0.843 42.284 42.059 -1.029 0.000 1.175 257 L HN 0.850 nan 8.230 nan 0.000 0.431 258 E N 1.276 121.368 120.200 -0.181 0.000 2.340 258 E HA 0.303 4.652 4.350 -0.001 0.000 0.273 258 E C -1.323 175.225 176.600 -0.087 0.000 0.891 258 E CA -0.843 55.501 56.400 -0.094 0.000 0.757 258 E CB 1.703 31.370 29.700 -0.055 0.000 1.231 258 E HN 0.713 nan 8.360 nan 0.000 0.439 259 D N -0.024 120.346 120.400 -0.049 0.000 2.414 259 D HA 0.006 4.645 4.640 -0.001 0.000 0.259 259 D C 0.750 177.032 176.300 -0.030 0.000 1.269 259 D CA -0.143 53.834 54.000 -0.039 0.000 1.028 259 D CB 0.445 41.238 40.800 -0.012 0.000 1.093 259 D HN 0.288 nan 8.370 nan 0.000 0.545 260 S N -0.994 114.693 115.700 -0.023 0.000 2.423 260 S HA -0.115 4.354 4.470 -0.001 0.000 0.231 260 S C 1.704 176.296 174.600 -0.012 0.000 1.014 260 S CA 0.738 58.927 58.200 -0.018 0.000 0.965 260 S CB -0.460 62.731 63.200 -0.015 0.000 0.785 260 S HN 0.438 nan 8.310 nan 0.000 0.495 261 S N 0.525 116.220 115.700 -0.009 0.000 2.528 261 S HA 0.442 4.911 4.470 -0.001 0.000 0.219 261 S C 1.477 176.074 174.600 -0.006 0.000 0.985 261 S CA 0.388 58.584 58.200 -0.006 0.000 0.914 261 S CB 0.199 63.397 63.200 -0.003 0.000 0.776 261 S HN 0.923 nan 8.310 nan 0.000 0.526 262 G N 2.238 111.033 108.800 -0.009 0.000 2.144 262 G HA2 -0.198 3.761 3.960 -0.001 0.000 0.218 262 G HA3 -0.198 3.761 3.960 -0.001 0.000 0.218 262 G C -0.322 174.575 174.900 -0.004 0.000 0.988 262 G CA -0.604 44.490 45.100 -0.008 0.000 0.659 262 G HN 0.428 nan 8.290 nan 0.000 0.522 263 N N 0.115 118.816 118.700 0.001 0.000 2.508 263 N HA 0.354 5.093 4.740 -0.001 0.000 0.264 263 N C 0.277 175.800 175.510 0.021 0.000 1.216 263 N CA -0.274 52.784 53.050 0.012 0.000 0.943 263 N CB 1.518 40.016 38.487 0.017 0.000 1.113 263 N HN 0.346 nan 8.380 nan 0.000 0.447 264 L N 1.921 123.171 121.223 0.045 0.000 2.360 264 L HA 0.110 4.449 4.340 -0.001 0.000 0.276 264 L C 0.827 177.780 176.870 0.137 0.000 1.121 264 L CA 0.236 55.125 54.840 0.082 0.000 0.845 264 L CB 0.235 42.363 42.059 0.116 0.000 1.143 264 L HN 0.528 nan 8.230 nan 0.000 0.452 265 L N 4.655 125.913 121.223 0.057 0.000 2.575 265 L HA 0.504 4.843 4.340 -0.001 0.000 0.228 265 L C 0.837 177.620 176.870 -0.145 0.000 1.075 265 L CA 0.296 55.152 54.840 0.027 0.000 0.867 265 L CB -0.007 42.036 42.059 -0.028 0.000 1.097 265 L HN 0.805 nan 8.230 nan 0.000 0.485 266 G N 0.255 108.970 108.800 -0.141 0.000 2.411 266 G HA2 0.457 4.417 3.960 -0.001 0.000 0.295 266 G HA3 0.457 4.417 3.960 -0.001 0.000 0.295 266 G C -1.884 173.034 174.900 0.030 0.000 1.542 266 G CA -0.613 44.372 45.100 -0.190 0.000 0.814 266 G HN -0.065 nan 8.290 nan 0.000 0.557 267 R N 0.767 121.498 120.500 0.385 0.000 2.535 267 R HA 0.469 4.808 4.340 -0.001 0.000 0.274 267 R C -1.575 175.000 176.300 0.458 0.000 1.090 267 R CA -0.728 55.626 56.100 0.422 0.000 0.930 267 R CB 1.443 31.922 30.300 0.299 0.000 1.223 267 R HN 0.625 nan 8.270 nan 0.000 0.441 268 N N 0.496 119.460 118.700 0.440 0.000 2.697 268 N HA 0.486 5.225 4.740 -0.001 0.000 0.272 268 N C -1.583 174.078 175.510 0.252 0.000 1.381 268 N CA -0.557 52.652 53.050 0.264 0.000 0.797 268 N CB 2.404 40.969 38.487 0.131 0.000 1.523 268 N HN 0.694 nan 8.380 nan 0.000 0.518 269 S N -0.361 115.486 115.700 0.246 0.000 2.570 269 S HA 0.797 5.266 4.470 -0.001 0.000 0.270 269 S C -1.431 173.360 174.600 0.319 0.000 1.149 269 S CA -0.866 57.444 58.200 0.183 0.000 0.837 269 S CB 1.375 64.611 63.200 0.060 0.000 1.124 269 S HN 0.488 nan 8.310 nan 0.000 0.465 270 F N -1.092 118.929 119.950 0.118 0.000 2.631 270 F HA 0.779 5.305 4.527 -0.001 0.000 0.308 270 F C -0.489 175.314 175.800 0.004 0.000 1.097 270 F CA -1.054 56.994 58.000 0.079 0.000 0.952 270 F CB 1.037 40.103 39.000 0.111 0.000 1.307 270 F HN 0.794 nan 8.300 nan 0.000 0.450 271 E N 1.224 121.471 120.200 0.077 0.000 2.373 271 E HA 0.593 4.942 4.350 -0.001 0.000 0.263 271 E C -1.454 175.099 176.600 -0.078 0.000 1.073 271 E CA -0.615 55.747 56.400 -0.064 0.000 0.894 271 E CB 1.433 31.082 29.700 -0.085 0.000 1.008 271 E HN 0.609 nan 8.360 nan 0.000 0.420 272 V N 3.938 123.730 119.914 -0.202 0.000 2.638 272 V HA 0.414 4.533 4.120 -0.001 0.000 0.306 272 V C -0.438 175.445 176.094 -0.352 0.000 1.052 272 V CA -0.792 61.329 62.300 -0.299 0.000 0.885 272 V CB 1.750 33.306 31.823 -0.445 0.000 0.999 272 V HN 0.654 nan 8.190 nan 0.000 0.424 273 R N 3.095 123.320 120.500 -0.458 0.000 2.393 273 R HA 0.732 5.071 4.340 -0.001 0.000 0.315 273 R C -1.702 174.472 176.300 -0.209 0.000 0.952 273 R CA -0.415 55.496 56.100 -0.315 0.000 0.842 273 R CB 1.880 31.973 30.300 -0.345 0.000 1.163 273 R HN 0.557 nan 8.270 nan 0.000 0.450 274 V N 5.554 125.388 119.914 -0.135 0.000 2.350 274 V HA 0.380 4.499 4.120 -0.001 0.000 0.276 274 V C 0.169 176.268 176.094 0.008 0.000 1.028 274 V CA -0.499 61.764 62.300 -0.062 0.000 0.860 274 V CB 0.429 32.225 31.823 -0.045 0.000 0.990 274 V HN 0.988 nan 8.190 nan 0.000 0.453 275 C N 2.525 121.852 119.300 0.045 0.000 3.323 275 C HA 0.892 5.351 4.460 -0.001 0.000 0.324 275 C C 1.476 176.506 174.990 0.067 0.000 1.428 275 C CA -0.154 58.902 59.018 0.064 0.000 1.368 275 C CB 1.349 29.142 27.740 0.089 0.000 1.731 275 C HN 0.839 nan 8.230 nan 0.000 0.455 276 A N -0.648 122.209 122.820 0.060 0.000 1.898 276 A HA 0.114 4.433 4.320 -0.001 0.000 0.216 276 A C 1.028 178.640 177.584 0.047 0.000 1.181 276 A CA 1.771 53.840 52.037 0.052 0.000 0.620 276 A CB -0.729 18.299 19.000 0.046 0.000 0.819 276 A HN 1.114 nan 8.150 nan 0.000 0.442 277 C N -0.377 118.951 119.300 0.047 0.000 3.169 277 C HA 0.398 4.857 4.460 -0.001 0.000 0.232 277 C C -1.676 173.331 174.990 0.029 0.000 1.316 277 C CA -0.979 58.056 59.018 0.029 0.000 1.545 277 C CB 0.245 27.993 27.740 0.013 0.000 1.785 277 C HN 0.363 nan 8.230 nan 0.000 0.454 278 P HA -0.143 nan 4.420 nan 0.000 0.214 278 P C 1.813 179.061 177.300 -0.087 0.000 1.163 278 P CA 2.160 65.306 63.100 0.076 0.000 0.889 278 P CB 0.151 31.912 31.700 0.102 0.000 0.790 279 G N -0.035 108.715 108.800 -0.084 0.000 2.514 279 G HA2 -0.322 3.637 3.960 -0.001 0.000 0.217 279 G HA3 -0.322 3.637 3.960 -0.001 0.000 0.217 279 G C 1.742 176.541 174.900 -0.169 0.000 1.198 279 G CA 1.170 46.187 45.100 -0.139 0.000 0.780 279 G HN 0.214 nan 8.290 nan 0.000 0.565 280 R N 0.460 120.897 120.500 -0.105 0.000 2.115 280 R HA -0.164 4.176 4.340 -0.001 0.000 0.239 280 R C 2.222 178.444 176.300 -0.132 0.000 1.133 280 R CA 2.291 58.335 56.100 -0.093 0.000 0.935 280 R CB -0.548 29.725 30.300 -0.045 0.000 0.853 280 R HN 0.263 nan 8.270 nan 0.000 0.433 281 D N -0.280 120.051 120.400 -0.115 0.000 2.123 281 D HA -0.202 4.437 4.640 -0.001 0.000 0.196 281 D C 1.952 178.007 176.300 -0.409 0.000 0.992 281 D CA 1.342 55.282 54.000 -0.099 0.000 0.833 281 D CB -0.401 40.468 40.800 0.115 0.000 0.954 281 D HN 0.331 nan 8.370 nan 0.000 0.455 282 R N 0.824 120.763 120.500 -0.935 0.000 2.096 282 R HA -0.143 4.196 4.340 -0.001 0.000 0.240 282 R C 2.237 178.200 176.300 -0.560 0.000 1.139 282 R CA 1.415 56.687 56.100 -1.380 0.000 0.952 282 R CB 0.026 29.614 30.300 -1.187 0.000 0.854 282 R HN 0.092 nan 8.270 nan 0.000 0.436 283 R N -0.663 119.631 120.500 -0.342 0.000 2.066 283 R HA -0.062 4.278 4.340 -0.001 0.000 0.232 283 R C 2.386 178.608 176.300 -0.130 0.000 1.131 283 R CA 2.049 58.035 56.100 -0.191 0.000 0.955 283 R CB -0.434 29.780 30.300 -0.142 0.000 0.851 283 R HN 0.292 nan 8.270 nan 0.000 0.432 284 T N 0.810 115.295 114.554 -0.115 0.000 2.635 284 T HA -0.207 4.142 4.350 -0.001 0.000 0.267 284 T C 1.570 176.245 174.700 -0.042 0.000 1.040 284 T CA 1.643 63.706 62.100 -0.061 0.000 1.156 284 T CB -0.171 68.675 68.868 -0.036 0.000 0.863 284 T HN 0.381 nan 8.240 nan 0.000 0.430 285 E N 0.353 120.529 120.200 -0.041 0.000 2.107 285 E HA -0.101 4.248 4.350 -0.001 0.000 0.191 285 E C 2.390 178.986 176.600 -0.006 0.000 0.982 285 E CA 0.806 57.218 56.400 0.020 0.000 0.809 285 E CB -0.028 29.756 29.700 0.141 0.000 0.756 285 E HN 0.582 nan 8.360 nan 0.000 0.459 286 E N 0.666 120.833 120.200 -0.054 0.000 2.106 286 E HA -0.187 4.162 4.350 -0.001 0.000 0.192 286 E C 1.915 178.492 176.600 -0.038 0.000 0.984 286 E CA 0.774 57.143 56.400 -0.052 0.000 0.806 286 E CB 0.058 29.706 29.700 -0.086 0.000 0.750 286 E HN 0.232 nan 8.360 nan 0.000 0.458 287 E N 0.694 120.869 120.200 -0.043 0.000 2.058 287 E HA -0.188 4.162 4.350 -0.001 0.000 0.194 287 E C 1.749 178.338 176.600 -0.018 0.000 0.997 287 E CA 1.160 57.542 56.400 -0.030 0.000 0.801 287 E CB -0.061 29.620 29.700 -0.032 0.000 0.746 287 E HN 0.279 nan 8.360 nan 0.000 0.450 288 N N 0.358 119.050 118.700 -0.013 0.000 2.149 288 N HA -0.162 4.578 4.740 -0.001 0.000 0.188 288 N C 1.895 177.404 175.510 -0.002 0.000 1.019 288 N CA 0.412 53.459 53.050 -0.004 0.000 0.857 288 N CB -0.076 38.413 38.487 0.005 0.000 0.997 288 N HN 0.110 nan 8.380 nan 0.000 0.426 289 L N 1.062 122.282 121.223 -0.004 0.000 2.089 289 L HA -0.180 4.159 4.340 -0.001 0.000 0.213 289 L C 0.941 177.808 176.870 -0.005 0.000 1.079 289 L CA 1.324 56.162 54.840 -0.004 0.000 0.758 289 L CB -0.208 41.846 42.059 -0.008 0.000 0.891 289 L HN 0.254 nan 8.230 nan 0.000 0.433 290 R N 0.412 120.907 120.500 -0.009 0.000 3.863 290 R HA 0.313 4.652 4.340 -0.001 0.000 0.304 290 R C -0.188 176.108 176.300 -0.007 0.000 1.485 290 R CA 0.003 56.098 56.100 -0.009 0.000 1.355 290 R CB -0.115 30.177 30.300 -0.012 0.000 1.457 290 R HN 0.056 nan 8.270 nan 0.000 0.669 291 K N 0.177 120.574 120.400 -0.005 0.000 2.556 291 K HA 0.787 5.106 4.320 -0.001 0.000 0.274 291 K C -0.685 175.913 176.600 -0.002 0.000 0.966 291 K CA -0.189 56.096 56.287 -0.004 0.000 0.865 291 K CB 1.818 34.315 32.500 -0.004 0.000 1.444 291 K HN 0.345 nan 8.250 nan 0.000 0.433 292 K N 0.000 120.399 120.400 -0.002 0.000 2.780 292 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 292 K CA 0.000 nan 56.287 nan 0.000 0.838 292 K CB 0.000 nan 32.500 nan 0.000 1.064 292 K HN 0.000 nan 8.250 nan 0.000 0.543