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 1kb9_1_E DATA FIRST_RESID 31 DATA SEQUENCE KSTYRTPNFD DVLKENNDAD KGRSYAYFMV GAMGLLSSAG AKSTVETFIS DATA SEQUENCE SMTATADVLA MAKVEVNLAA IPLGKNVVVK WQGKPVFIRH RTPHEIQEAN DATA SEQUENCE SVDMSALKDP QTDADRVKDP QWLIMLGICT HLGcVPIGEA GDFGGWFCPc DATA SEQUENCE HGSHYDISGR IRKGPAPLNL EIPAYEFDGD KVIVG 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 31 K HA 0.000 nan 4.320 nan 0.000 0.191 31 K C 0.000 176.615 176.600 0.024 0.000 0.988 31 K CA 0.000 56.296 56.287 0.015 0.000 0.838 31 K CB 0.000 32.504 32.500 0.006 0.000 1.064 32 S N 0.992 116.720 115.700 0.046 0.000 2.499 32 S HA 0.076 4.546 4.470 0.000 0.000 0.275 32 S C 1.292 175.923 174.600 0.052 0.000 1.257 32 S CA 0.226 58.474 58.200 0.081 0.000 1.050 32 S CB 0.773 64.059 63.200 0.144 0.000 0.937 32 S HN 0.616 nan 8.310 nan 0.000 0.490 33 T N 3.250 117.791 114.554 -0.021 0.000 2.929 33 T HA -0.123 4.228 4.350 0.000 0.000 0.271 33 T C 1.183 175.801 174.700 -0.137 0.000 1.085 33 T CA 1.143 63.172 62.100 -0.118 0.000 1.125 33 T CB -0.593 68.144 68.868 -0.218 0.000 0.874 33 T HN 0.756 nan 8.240 nan 0.000 0.494 34 Y N 1.661 121.971 120.300 0.017 0.000 2.509 34 Y HA 0.212 4.762 4.550 0.000 0.000 0.293 34 Y C 1.605 177.518 175.900 0.022 0.000 1.133 34 Y CA 0.051 58.162 58.100 0.019 0.000 1.283 34 Y CB -0.176 38.293 38.460 0.014 0.000 1.001 34 Y HN 0.081 nan 8.280 nan 0.000 0.555 35 R N 1.040 121.629 120.500 0.148 0.000 2.408 35 R HA 0.182 4.522 4.340 0.000 0.000 0.308 35 R C -0.252 176.088 176.300 0.066 0.000 1.210 35 R CA -0.149 56.008 56.100 0.096 0.000 1.115 35 R CB 0.099 30.442 30.300 0.070 0.000 1.127 35 R HN -0.021 nan 8.270 nan 0.000 0.523 36 T N 5.720 120.324 114.554 0.083 0.000 2.867 36 T HA 0.072 4.422 4.350 0.000 0.000 0.297 36 T C -1.300 173.437 174.700 0.062 0.000 0.989 36 T CA -0.867 61.292 62.100 0.097 0.000 1.159 36 T CB 0.363 69.320 68.868 0.149 0.000 0.928 36 T HN 0.393 nan 8.240 nan 0.000 0.538 37 P HA -0.003 nan 4.420 nan 0.000 0.271 37 P C -0.009 177.176 177.300 -0.192 0.000 1.238 37 P CA -0.504 62.515 63.100 -0.135 0.000 0.794 37 P CB 0.516 32.069 31.700 -0.246 0.000 0.959 38 N N 0.554 119.121 118.700 -0.221 0.000 2.470 38 N HA 0.046 4.786 4.740 0.000 0.000 0.268 38 N C -0.498 174.836 175.510 -0.293 0.000 1.136 38 N CA -0.086 52.871 53.050 -0.155 0.000 0.961 38 N CB 0.023 38.456 38.487 -0.091 0.000 1.067 38 N HN 0.277 nan 8.380 nan 0.000 0.468 39 F N 1.400 121.352 119.950 0.004 0.000 2.729 39 F HA 0.198 4.725 4.527 0.000 0.000 0.315 39 F C 1.329 177.131 175.800 0.003 0.000 1.102 39 F CA -0.606 57.396 58.000 0.003 0.000 1.204 39 F CB 0.627 39.629 39.000 0.004 0.000 1.052 39 F HN 0.411 nan 8.300 nan 0.000 0.551 40 D N 1.054 121.537 120.400 0.139 0.000 2.149 40 D HA -0.236 4.405 4.640 0.000 0.000 0.194 40 D C 1.958 178.300 176.300 0.071 0.000 1.001 40 D CA 1.941 55.993 54.000 0.087 0.000 0.849 40 D CB -0.329 40.500 40.800 0.049 0.000 0.939 40 D HN 0.434 nan 8.370 nan 0.000 0.449 41 D N 0.247 120.683 120.400 0.059 0.000 2.263 41 D HA -0.103 4.538 4.640 0.000 0.000 0.208 41 D C 1.854 178.189 176.300 0.059 0.000 0.971 41 D CA 0.615 54.642 54.000 0.044 0.000 0.867 41 D CB -0.118 40.697 40.800 0.025 0.000 0.929 41 D HN 0.199 nan 8.370 nan 0.000 0.492 42 V N 0.616 120.589 119.914 0.099 0.000 2.672 42 V HA 0.080 4.201 4.120 0.000 0.000 0.242 42 V C 1.546 177.681 176.094 0.068 0.000 1.059 42 V CA 0.008 62.366 62.300 0.097 0.000 1.081 42 V CB -0.056 31.866 31.823 0.165 0.000 0.752 42 V HN 0.091 nan 8.190 nan 0.000 0.472 43 L N 2.621 123.892 121.223 0.080 0.000 2.453 43 L HA 0.148 4.489 4.340 0.000 0.000 0.272 43 L C 0.556 177.445 176.870 0.031 0.000 1.182 43 L CA 0.223 55.088 54.840 0.042 0.000 0.858 43 L CB 0.321 42.410 42.059 0.051 0.000 1.120 43 L HN 0.372 nan 8.230 nan 0.000 0.474 44 K N 2.462 122.873 120.400 0.018 0.000 2.205 44 K HA 0.223 4.543 4.320 0.000 0.000 0.279 44 K C -0.300 176.309 176.600 0.015 0.000 1.027 44 K CA -0.697 55.600 56.287 0.017 0.000 0.932 44 K CB 1.267 33.777 32.500 0.016 0.000 1.032 44 K HN 0.423 nan 8.250 nan 0.000 0.466 45 E N 3.057 123.267 120.200 0.016 0.000 1.939 45 E HA -0.081 4.269 4.350 0.000 0.000 0.259 45 E C -0.499 176.107 176.600 0.010 0.000 1.259 45 E CA -0.124 56.284 56.400 0.014 0.000 0.971 45 E CB -0.015 29.693 29.700 0.013 0.000 1.055 45 E HN 0.430 nan 8.360 nan 0.000 0.420 46 N N 4.484 123.188 118.700 0.007 0.000 2.380 46 N HA -0.068 4.673 4.740 0.000 0.000 0.292 46 N C -0.197 175.313 175.510 0.000 0.000 1.302 46 N CA 0.346 53.397 53.050 0.002 0.000 1.007 46 N CB 0.223 38.708 38.487 -0.003 0.000 1.408 46 N HN 0.563 nan 8.380 nan 0.000 0.487 47 N N 0.594 119.294 118.700 0.000 0.000 2.317 47 N HA -0.025 4.715 4.740 0.000 0.000 0.199 47 N C -0.672 174.834 175.510 -0.006 0.000 1.145 47 N CA 0.121 53.170 53.050 -0.002 0.000 0.882 47 N CB 0.874 39.361 38.487 0.001 0.000 1.113 47 N HN 0.394 nan 8.380 nan 0.000 0.486 48 D N 0.686 121.082 120.400 -0.007 0.000 2.420 48 D HA 0.403 5.043 4.640 0.000 0.000 0.255 48 D C 0.625 176.914 176.300 -0.018 0.000 1.185 48 D CA -0.374 53.617 54.000 -0.015 0.000 0.904 48 D CB 1.432 42.224 40.800 -0.014 0.000 1.102 48 D HN 0.058 nan 8.370 nan 0.000 0.534 49 A N 3.429 126.236 122.820 -0.023 0.000 1.865 49 A HA -0.157 4.163 4.320 0.000 0.000 0.217 49 A C 1.131 178.690 177.584 -0.041 0.000 1.191 49 A CA 1.218 53.239 52.037 -0.027 0.000 0.623 49 A CB -0.036 18.949 19.000 -0.026 0.000 0.826 49 A HN 0.524 nan 8.150 nan 0.000 0.444 50 D N -0.596 119.772 120.400 -0.053 0.000 2.881 50 D HA 0.108 4.748 4.640 0.000 0.000 0.240 50 D C 1.019 177.264 176.300 -0.092 0.000 1.249 50 D CA -0.048 53.902 54.000 -0.083 0.000 0.839 50 D CB 0.479 41.227 40.800 -0.086 0.000 1.042 50 D HN 0.220 nan 8.370 nan 0.000 0.475 51 K N 0.662 121.030 120.400 -0.052 0.000 2.005 51 K HA -0.011 4.309 4.320 0.000 0.000 0.206 51 K C 2.003 178.633 176.600 0.050 0.000 1.044 51 K CA 0.718 56.993 56.287 -0.021 0.000 0.942 51 K CB -0.513 32.012 32.500 0.042 0.000 0.727 51 K HN 0.246 nan 8.250 nan 0.000 0.439 52 G N 1.143 109.976 108.800 0.055 0.000 2.422 52 G HA2 -0.252 3.708 3.960 0.000 0.000 0.218 52 G HA3 -0.252 3.708 3.960 0.000 0.000 0.218 52 G C 1.703 176.598 174.900 -0.008 0.000 1.140 52 G CA 0.675 45.824 45.100 0.081 0.000 0.775 52 G HN 0.309 nan 8.290 nan 0.000 0.545 53 R N 0.415 120.826 120.500 -0.147 0.000 2.073 53 R HA -0.052 4.288 4.340 0.000 0.000 0.234 53 R C 2.611 178.664 176.300 -0.411 0.000 1.134 53 R CA 1.747 57.600 56.100 -0.411 0.000 0.952 53 R CB -0.369 29.665 30.300 -0.444 0.000 0.850 53 R HN 0.304 nan 8.270 nan 0.000 0.433 54 S N -0.150 115.418 115.700 -0.221 0.000 2.382 54 S HA -0.131 4.339 4.470 0.000 0.000 0.228 54 S C 1.580 176.165 174.600 -0.025 0.000 1.027 54 S CA 1.106 59.221 58.200 -0.141 0.000 0.991 54 S CB -0.339 62.731 63.200 -0.217 0.000 0.823 54 S HN 0.366 nan 8.310 nan 0.000 0.469 55 Y N 1.678 121.992 120.300 0.023 0.000 2.163 55 Y HA 0.010 4.561 4.550 0.000 0.000 0.288 55 Y C 2.657 178.651 175.900 0.157 0.000 1.136 55 Y CA 0.390 58.546 58.100 0.094 0.000 1.147 55 Y CB -1.032 37.454 38.460 0.043 0.000 0.987 55 Y HN 0.245 nan 8.280 nan 0.000 0.509 56 A N -0.643 122.334 122.820 0.262 0.000 1.877 56 A HA -0.211 4.109 4.320 0.000 0.000 0.216 56 A C 1.902 179.710 177.584 0.373 0.000 1.186 56 A CA 1.693 53.879 52.037 0.247 0.000 0.620 56 A CB -1.225 17.879 19.000 0.173 0.000 0.822 56 A HN 0.480 nan 8.150 nan 0.000 0.443 57 Y N -1.675 118.693 120.300 0.112 0.000 2.352 57 Y HA -0.076 4.474 4.550 0.000 0.000 0.292 57 Y C 2.043 178.000 175.900 0.094 0.000 1.136 57 Y CA 0.226 58.374 58.100 0.079 0.000 1.227 57 Y CB -1.068 37.431 38.460 0.063 0.000 0.991 57 Y HN 0.476 nan 8.280 nan 0.000 0.545 58 F N -0.179 119.888 119.950 0.194 0.000 2.163 58 F HA -0.175 4.353 4.527 0.001 0.000 0.297 58 F C 2.066 177.930 175.800 0.107 0.000 1.094 58 F CA 1.170 59.241 58.000 0.118 0.000 1.290 58 F CB -0.215 38.841 39.000 0.094 0.000 1.017 58 F HN -0.148 nan 8.300 nan 0.000 0.483 59 M N -0.016 119.638 119.600 0.089 0.000 2.067 59 M HA -0.162 4.319 4.480 0.000 0.000 0.260 59 M C 2.291 178.541 176.300 -0.083 0.000 1.069 59 M CA 1.361 56.654 55.300 -0.012 0.000 1.117 59 M CB -1.516 31.156 32.600 0.121 0.000 1.334 59 M HN 0.072 nan 8.290 nan 0.000 0.407 60 V N 0.460 120.371 119.914 -0.005 0.000 2.332 60 V HA -0.210 3.910 4.120 0.000 0.000 0.248 60 V C 2.667 178.703 176.094 -0.097 0.000 1.055 60 V CA 2.144 64.424 62.300 -0.033 0.000 1.038 60 V CB -1.717 30.102 31.823 -0.006 0.000 0.651 60 V HN 0.605 nan 8.190 nan 0.000 0.450 61 G N -0.656 108.068 108.800 -0.127 0.000 2.402 61 G HA2 -0.163 3.798 3.960 0.000 0.000 0.216 61 G HA3 -0.163 3.798 3.960 0.000 0.000 0.216 61 G C 1.737 176.505 174.900 -0.221 0.000 1.162 61 G CA 0.960 45.966 45.100 -0.157 0.000 0.777 61 G HN 0.612 nan 8.290 nan 0.000 0.539 62 A N 0.339 122.935 122.820 -0.374 0.000 1.930 62 A HA 0.127 4.447 4.320 0.000 0.000 0.217 62 A C 2.311 179.786 177.584 -0.181 0.000 1.175 62 A CA 1.728 53.554 52.037 -0.352 0.000 0.627 62 A CB -0.329 18.335 19.000 -0.560 0.000 0.815 62 A HN 0.407 nan 8.150 nan 0.000 0.443 63 M N -0.218 119.295 119.600 -0.145 0.000 2.175 63 M HA -0.060 4.420 4.480 0.000 0.000 0.264 63 M C 1.993 178.251 176.300 -0.070 0.000 1.063 63 M CA 1.798 57.048 55.300 -0.083 0.000 1.119 63 M CB -0.321 32.243 32.600 -0.059 0.000 1.377 63 M HN 0.378 nan 8.290 nan 0.000 0.415 64 G N 0.837 109.589 108.800 -0.080 0.000 2.422 64 G HA2 -0.174 3.787 3.960 0.000 0.000 0.218 64 G HA3 -0.174 3.787 3.960 0.000 0.000 0.218 64 G C 1.396 176.261 174.900 -0.058 0.000 1.140 64 G CA 0.529 45.590 45.100 -0.065 0.000 0.775 64 G HN 0.418 nan 8.290 nan 0.000 0.545 65 L N 0.470 121.651 121.223 -0.071 0.000 1.988 65 L HA 0.145 4.486 4.340 0.000 0.000 0.207 65 L C 2.789 179.634 176.870 -0.041 0.000 1.071 65 L CA 1.486 56.293 54.840 -0.056 0.000 0.744 65 L CB -0.986 41.031 42.059 -0.069 0.000 0.893 65 L HN 0.217 nan 8.230 nan 0.000 0.433 66 L N -0.561 120.635 121.223 -0.045 0.000 2.191 66 L HA -0.180 4.161 4.340 0.000 0.000 0.212 66 L C 2.527 179.385 176.870 -0.021 0.000 1.103 66 L CA 0.917 55.740 54.840 -0.028 0.000 0.769 66 L CB -0.469 41.574 42.059 -0.028 0.000 0.908 66 L HN 0.234 nan 8.230 nan 0.000 0.438 67 S N -0.765 114.919 115.700 -0.026 0.000 2.355 67 S HA -0.139 4.331 4.470 0.000 0.000 0.222 67 S C 2.214 176.806 174.600 -0.014 0.000 1.031 67 S CA 1.430 59.619 58.200 -0.019 0.000 0.993 67 S CB -0.059 63.127 63.200 -0.023 0.000 0.859 67 S HN 0.355 nan 8.310 nan 0.000 0.453 68 S N 1.799 117.488 115.700 -0.019 0.000 2.382 68 S HA -0.055 4.416 4.470 0.000 0.000 0.228 68 S C 2.198 176.794 174.600 -0.008 0.000 1.027 68 S CA 1.026 59.217 58.200 -0.015 0.000 0.991 68 S CB -0.450 62.738 63.200 -0.020 0.000 0.823 68 S HN 0.597 nan 8.310 nan 0.000 0.469 69 A N 1.393 124.208 122.820 -0.008 0.000 1.929 69 A HA 0.166 4.487 4.320 0.000 0.000 0.216 69 A C 2.305 179.891 177.584 0.004 0.000 1.176 69 A CA 1.526 53.562 52.037 -0.003 0.000 0.628 69 A CB -1.269 17.729 19.000 -0.004 0.000 0.816 69 A HN 0.508 nan 8.150 nan 0.000 0.444 70 G N -0.358 108.444 108.800 0.003 0.000 2.404 70 G HA2 0.026 3.986 3.960 0.000 0.000 0.215 70 G HA3 0.026 3.986 3.960 0.000 0.000 0.215 70 G C 1.757 176.669 174.900 0.021 0.000 1.174 70 G CA 1.361 46.468 45.100 0.011 0.000 0.780 70 G HN 0.750 nan 8.290 nan 0.000 0.537 71 A N 0.703 123.531 122.820 0.013 0.000 1.902 71 A HA -0.037 4.283 4.320 0.000 0.000 0.217 71 A C 2.210 179.809 177.584 0.025 0.000 1.181 71 A CA 2.190 54.237 52.037 0.016 0.000 0.623 71 A CB -0.436 18.565 19.000 0.001 0.000 0.818 71 A HN 0.414 nan 8.150 nan 0.000 0.443 72 K N -0.335 120.076 120.400 0.017 0.000 2.026 72 K HA -0.113 4.207 4.320 0.000 0.000 0.208 72 K C 2.240 178.858 176.600 0.031 0.000 1.048 72 K CA 1.639 57.938 56.287 0.019 0.000 0.929 72 K CB -0.219 32.287 32.500 0.010 0.000 0.713 72 K HN 0.400 nan 8.250 nan 0.000 0.439 73 S N 0.046 115.763 115.700 0.029 0.000 2.382 73 S HA -0.110 4.360 4.470 0.000 0.000 0.228 73 S C 1.830 176.464 174.600 0.056 0.000 1.027 73 S CA 1.738 59.956 58.200 0.030 0.000 0.991 73 S CB -0.305 62.906 63.200 0.019 0.000 0.823 73 S HN 0.459 nan 8.310 nan 0.000 0.469 74 T N 1.950 116.555 114.554 0.085 0.000 2.708 74 T HA -0.055 4.295 4.350 0.000 0.000 0.266 74 T C 1.948 176.812 174.700 0.275 0.000 1.037 74 T CA 1.262 63.467 62.100 0.175 0.000 1.146 74 T CB -0.441 68.528 68.868 0.168 0.000 0.865 74 T HN 0.184 nan 8.240 nan 0.000 0.435 75 V N 1.593 121.604 119.914 0.162 0.000 2.332 75 V HA -0.191 3.930 4.120 0.000 0.000 0.248 75 V C 2.464 178.645 176.094 0.145 0.000 1.055 75 V CA 1.750 64.135 62.300 0.142 0.000 1.038 75 V CB -0.615 31.241 31.823 0.056 0.000 0.651 75 V HN 0.557 nan 8.190 nan 0.000 0.450 76 E N -0.326 119.929 120.200 0.090 0.000 2.106 76 E HA -0.167 4.183 4.350 0.000 0.000 0.192 76 E C 2.284 178.910 176.600 0.042 0.000 0.984 76 E CA 1.639 58.072 56.400 0.055 0.000 0.806 76 E CB -0.268 29.449 29.700 0.028 0.000 0.750 76 E HN 0.584 nan 8.360 nan 0.000 0.458 77 T N 0.666 115.239 114.554 0.032 0.000 2.708 77 T HA -0.151 4.200 4.350 0.000 0.000 0.266 77 T C 1.482 176.103 174.700 -0.131 0.000 1.037 77 T CA 1.196 63.248 62.100 -0.079 0.000 1.146 77 T CB -0.338 68.434 68.868 -0.160 0.000 0.865 77 T HN 0.099 nan 8.240 nan 0.000 0.435 78 F N 0.673 120.616 119.950 -0.010 0.000 2.146 78 F HA 0.129 4.656 4.527 0.001 0.000 0.298 78 F C 2.224 178.017 175.800 -0.011 0.000 1.096 78 F CA 0.654 58.648 58.000 -0.011 0.000 1.275 78 F CB -0.450 38.544 39.000 -0.010 0.000 1.008 78 F HN 0.095 nan 8.300 nan 0.000 0.480 79 I N -0.288 120.383 120.570 0.169 0.000 2.226 79 I HA -0.288 3.882 4.170 0.000 0.000 0.245 79 I C 2.456 178.598 176.117 0.041 0.000 1.100 79 I CA 1.631 62.983 61.300 0.088 0.000 1.374 79 I CB -0.522 37.516 38.000 0.063 0.000 1.057 79 I HN 0.171 nan 8.210 nan 0.000 0.413 80 S N 0.059 115.771 115.700 0.019 0.000 2.481 80 S HA -0.119 4.351 4.470 0.000 0.000 0.231 80 S C 2.011 176.600 174.600 -0.018 0.000 0.996 80 S CA 0.888 59.084 58.200 -0.005 0.000 0.942 80 S CB -0.599 62.591 63.200 -0.017 0.000 0.768 80 S HN 0.542 nan 8.310 nan 0.000 0.520 81 S N 1.569 117.255 115.700 -0.023 0.000 2.474 81 S HA 0.085 4.555 4.470 0.000 0.000 0.235 81 S C 1.653 176.246 174.600 -0.011 0.000 0.997 81 S CA 0.744 58.924 58.200 -0.033 0.000 0.949 81 S CB -0.707 62.459 63.200 -0.057 0.000 0.766 81 S HN 0.549 nan 8.310 nan 0.000 0.517 82 M N 2.334 121.937 119.600 0.005 0.000 2.556 82 M HA 0.087 4.567 4.480 0.000 0.000 0.245 82 M C 0.800 177.096 176.300 -0.007 0.000 1.128 82 M CA 0.305 55.607 55.300 0.004 0.000 1.069 82 M CB -0.131 32.478 32.600 0.016 0.000 1.469 82 M HN 0.469 nan 8.290 nan 0.000 0.494 83 T N -0.762 113.785 114.554 -0.011 0.000 2.868 83 T HA 0.551 4.901 4.350 0.000 0.000 0.292 83 T C 0.482 175.168 174.700 -0.023 0.000 1.028 83 T CA -0.895 61.194 62.100 -0.017 0.000 1.059 83 T CB 1.157 70.014 68.868 -0.018 0.000 0.991 83 T HN 0.268 nan 8.240 nan 0.000 0.531 84 A N 2.986 125.789 122.820 -0.028 0.000 2.600 84 A HA 0.364 4.684 4.320 0.000 0.000 0.244 84 A C 1.169 178.733 177.584 -0.032 0.000 1.016 84 A CA 0.197 52.214 52.037 -0.033 0.000 0.778 84 A CB -1.126 17.850 19.000 -0.040 0.000 0.920 84 A HN 1.222 nan 8.150 nan 0.000 0.513 85 T N 0.695 115.230 114.554 -0.032 0.000 2.898 85 T HA 0.474 4.825 4.350 0.000 0.000 0.301 85 T C 1.488 176.168 174.700 -0.033 0.000 1.049 85 T CA -0.125 61.956 62.100 -0.031 0.000 1.095 85 T CB 1.241 70.091 68.868 -0.029 0.000 0.976 85 T HN 1.403 nan 8.240 nan 0.000 0.539 86 A N 1.934 124.735 122.820 -0.031 0.000 1.958 86 A HA -0.185 4.135 4.320 0.000 0.000 0.221 86 A C 2.027 179.592 177.584 -0.031 0.000 1.178 86 A CA 1.927 53.946 52.037 -0.030 0.000 0.642 86 A CB -0.893 18.090 19.000 -0.027 0.000 0.816 86 A HN 1.013 nan 8.150 nan 0.000 0.453 87 D N -0.118 120.263 120.400 -0.031 0.000 2.349 87 D HA -0.033 4.608 4.640 0.000 0.000 0.224 87 D C 1.237 177.514 176.300 -0.038 0.000 1.029 87 D CA 1.250 55.231 54.000 -0.032 0.000 0.879 87 D CB -0.370 40.413 40.800 -0.028 0.000 0.906 87 D HN 0.587 nan 8.370 nan 0.000 0.528 88 V N -2.415 117.474 119.914 -0.043 0.000 3.528 88 V HA 0.301 4.421 4.120 0.000 0.000 0.294 88 V C 1.094 177.149 176.094 -0.064 0.000 1.404 88 V CA -0.353 61.916 62.300 -0.052 0.000 1.065 88 V CB -0.594 31.199 31.823 -0.051 0.000 0.904 88 V HN -0.013 nan 8.190 nan 0.000 0.435 89 L N 2.641 123.829 121.223 -0.058 0.000 2.934 89 L HA 0.635 4.976 4.340 0.000 0.000 0.233 89 L C 0.992 177.822 176.870 -0.067 0.000 1.358 89 L CA 0.049 54.850 54.840 -0.064 0.000 1.233 89 L CB -0.192 41.837 42.059 -0.050 0.000 1.594 89 L HN 0.353 nan 8.230 nan 0.000 0.439 90 A N 1.052 123.824 122.820 -0.080 0.000 2.362 90 A HA 0.459 4.780 4.320 0.000 0.000 0.276 90 A C 0.065 177.590 177.584 -0.098 0.000 1.153 90 A CA -0.387 51.604 52.037 -0.077 0.000 0.813 90 A CB 0.308 19.262 19.000 -0.077 0.000 1.081 90 A HN 0.381 nan 8.150 nan 0.000 0.507 91 M N 3.436 122.997 119.600 -0.066 0.000 2.497 91 M HA 0.387 4.868 4.480 0.000 0.000 0.336 91 M C 0.605 176.887 176.300 -0.031 0.000 1.378 91 M CA 0.020 55.289 55.300 -0.052 0.000 1.375 91 M CB -0.089 32.502 32.600 -0.014 0.000 1.337 91 M HN 0.794 nan 8.290 nan 0.000 0.461 92 A N 3.186 125.956 122.820 -0.083 0.000 2.327 92 A HA 0.690 5.010 4.320 0.000 0.000 0.255 92 A C -0.075 177.620 177.584 0.185 0.000 1.099 92 A CA -0.332 51.693 52.037 -0.019 0.000 0.801 92 A CB 0.428 19.328 19.000 -0.168 0.000 1.062 92 A HN 0.611 nan 8.150 nan 0.000 0.496 93 K N -0.199 120.335 120.400 0.224 0.000 2.670 93 K HA 0.409 4.729 4.320 0.000 0.000 0.274 93 K C -1.863 174.837 176.600 0.167 0.000 1.068 93 K CA -0.169 56.259 56.287 0.235 0.000 0.967 93 K CB 1.433 34.003 32.500 0.118 0.000 1.297 93 K HN 0.773 nan 8.250 nan 0.000 0.477 94 V N 3.363 123.382 119.914 0.175 0.000 2.532 94 V HA 0.566 4.686 4.120 0.000 0.000 0.295 94 V C -0.873 175.209 176.094 -0.018 0.000 1.041 94 V CA -0.243 62.106 62.300 0.083 0.000 0.926 94 V CB 1.602 33.500 31.823 0.125 0.000 0.992 94 V HN 0.817 nan 8.190 nan 0.000 0.457 95 E N 4.356 124.542 120.200 -0.023 0.000 2.158 95 E HA 0.576 4.927 4.350 0.000 0.000 0.271 95 E C -1.433 175.125 176.600 -0.069 0.000 0.911 95 E CA -0.550 55.816 56.400 -0.058 0.000 0.767 95 E CB 2.233 31.910 29.700 -0.039 0.000 1.120 95 E HN 0.558 nan 8.360 nan 0.000 0.405 96 V N 3.217 123.063 119.914 -0.113 0.000 2.495 96 V HA 0.215 4.336 4.120 0.000 0.000 0.298 96 V C 0.056 176.063 176.094 -0.144 0.000 1.031 96 V CA -0.997 61.230 62.300 -0.121 0.000 0.871 96 V CB 1.714 33.445 31.823 -0.154 0.000 0.988 96 V HN 0.662 nan 8.190 nan 0.000 0.432 97 N N 3.741 122.374 118.700 -0.111 0.000 2.482 97 N HA 0.242 4.982 4.740 0.000 0.000 0.242 97 N C 0.929 176.344 175.510 -0.159 0.000 1.100 97 N CA -0.296 52.687 53.050 -0.112 0.000 0.946 97 N CB 0.912 39.362 38.487 -0.061 0.000 1.227 97 N HN 0.676 nan 8.380 nan 0.000 0.508 98 L N 2.737 123.795 121.223 -0.275 0.000 2.187 98 L HA -0.158 4.182 4.340 0.000 0.000 0.213 98 L C 2.432 179.192 176.870 -0.183 0.000 1.100 98 L CA 0.964 55.524 54.840 -0.467 0.000 0.765 98 L CB -0.320 41.188 42.059 -0.919 0.000 0.904 98 L HN 0.537 nan 8.230 nan 0.000 0.437 99 A N 0.001 122.771 122.820 -0.083 0.000 2.125 99 A HA -0.040 4.280 4.320 0.000 0.000 0.219 99 A C 2.453 180.049 177.584 0.019 0.000 1.156 99 A CA 1.492 53.530 52.037 0.002 0.000 0.671 99 A CB -0.418 18.584 19.000 0.003 0.000 0.794 99 A HN 0.404 nan 8.150 nan 0.000 0.459 100 A N -0.346 122.474 122.820 -0.001 0.000 2.021 100 A HA 0.308 4.628 4.320 0.000 0.000 0.216 100 A C 0.916 178.531 177.584 0.051 0.000 1.163 100 A CA 0.068 52.117 52.037 0.019 0.000 0.676 100 A CB -0.274 18.728 19.000 0.003 0.000 0.818 100 A HN 0.442 nan 8.150 nan 0.000 0.453 101 I N 1.721 122.332 120.570 0.067 0.000 2.452 101 I HA 0.151 4.321 4.170 0.000 0.000 0.287 101 I C -2.031 174.206 176.117 0.200 0.000 1.079 101 I CA -1.786 59.600 61.300 0.143 0.000 1.387 101 I CB 0.637 38.766 38.000 0.214 0.000 1.404 101 I HN 0.089 nan 8.210 nan 0.000 0.522 102 P HA 0.001 nan 4.420 nan 0.000 0.291 102 P C 0.625 178.143 177.300 0.364 0.000 1.287 102 P CA -0.464 62.759 63.100 0.205 0.000 0.767 102 P CB 0.504 32.279 31.700 0.125 0.000 1.290 103 L N 0.209 121.561 121.223 0.214 0.000 1.882 103 L HA 0.110 4.451 4.340 0.000 0.000 0.222 103 L C 1.522 178.352 176.870 -0.066 0.000 1.095 103 L CA 2.258 57.124 54.840 0.044 0.000 0.794 103 L CB -1.721 40.310 42.059 -0.047 0.000 0.886 103 L HN 0.428 nan 8.230 nan 0.000 0.429 104 G N 1.242 110.006 108.800 -0.061 0.000 3.717 104 G HA2 0.216 4.176 3.960 0.000 0.000 0.258 104 G HA3 0.216 4.176 3.960 0.000 0.000 0.258 104 G C -0.206 174.691 174.900 -0.004 0.000 1.088 104 G CA -0.313 44.752 45.100 -0.058 0.000 1.737 104 G HN 0.100 nan 8.290 nan 0.000 0.648 105 K N 0.380 120.818 120.400 0.063 0.000 2.328 105 K HA 0.312 4.632 4.320 0.000 0.000 0.246 105 K C -0.575 176.088 176.600 0.105 0.000 0.955 105 K CA -0.796 55.532 56.287 0.068 0.000 0.817 105 K CB 2.288 34.840 32.500 0.085 0.000 1.208 105 K HN 0.248 nan 8.250 nan 0.000 0.432 106 N N -0.062 118.677 118.700 0.064 0.000 2.430 106 N HA 0.393 5.133 4.740 0.000 0.000 0.292 106 N C -1.288 174.269 175.510 0.078 0.000 1.051 106 N CA -0.572 52.529 53.050 0.085 0.000 0.917 106 N CB 1.998 40.497 38.487 0.021 0.000 1.164 106 N HN 0.094 nan 8.380 nan 0.000 0.484 107 V N 3.028 123.005 119.914 0.103 0.000 2.656 107 V HA 0.525 4.645 4.120 0.000 0.000 0.307 107 V C -1.134 175.026 176.094 0.110 0.000 1.051 107 V CA -0.491 61.863 62.300 0.089 0.000 0.893 107 V CB 1.789 33.663 31.823 0.085 0.000 0.999 107 V HN 0.311 nan 8.190 nan 0.000 0.426 108 V N 6.931 126.914 119.914 0.116 0.000 2.448 108 V HA 0.705 4.825 4.120 0.000 0.000 0.295 108 V C -0.296 175.875 176.094 0.129 0.000 1.025 108 V CA -0.469 61.944 62.300 0.187 0.000 0.859 108 V CB 1.658 33.615 31.823 0.223 0.000 0.988 108 V HN 0.898 nan 8.190 nan 0.000 0.431 109 V N 1.569 121.555 119.914 0.120 0.000 2.876 109 V HA 0.657 4.778 4.120 0.000 0.000 0.312 109 V C -0.495 175.659 176.094 0.100 0.000 1.085 109 V CA -1.116 61.233 62.300 0.083 0.000 0.945 109 V CB 1.883 33.734 31.823 0.047 0.000 1.017 109 V HN 0.804 nan 8.190 nan 0.000 0.428 110 K N 2.487 122.942 120.400 0.092 0.000 2.249 110 K HA 0.419 4.740 4.320 0.000 0.000 0.280 110 K C -1.605 175.100 176.600 0.175 0.000 1.033 110 K CA -0.393 55.955 56.287 0.101 0.000 0.946 110 K CB 0.985 33.517 32.500 0.054 0.000 1.005 110 K HN 0.912 nan 8.250 nan 0.000 0.469 111 W N 5.310 126.585 121.300 -0.041 0.000 2.934 111 W HA 0.160 4.819 4.660 -0.001 0.000 0.333 111 W C -1.092 175.399 176.519 -0.047 0.000 1.035 111 W CA -0.217 57.101 57.345 -0.045 0.000 1.256 111 W CB 0.686 30.112 29.460 -0.056 0.000 1.306 111 W HN 0.829 nan 8.180 nan 0.000 0.430 112 Q N 4.499 123.960 119.800 -0.565 0.000 2.468 112 Q HA -0.211 4.129 4.340 0.000 0.000 0.289 112 Q C 1.330 177.135 176.000 -0.326 0.000 1.299 112 Q CA 1.632 57.079 55.803 -0.594 0.000 0.838 112 Q CB -1.442 26.659 28.738 -1.062 0.000 1.195 112 Q HN 1.456 nan 8.270 nan 0.000 0.456 113 G N -0.536 108.157 108.800 -0.179 0.000 2.189 113 G HA2 -0.367 3.594 3.960 0.000 0.000 0.267 113 G HA3 -0.367 3.594 3.960 0.000 0.000 0.267 113 G C 0.002 174.857 174.900 -0.074 0.000 0.975 113 G CA 1.043 46.080 45.100 -0.105 0.000 0.644 113 G HN 0.347 nan 8.290 nan 0.000 0.537 114 K N 1.387 121.747 120.400 -0.066 0.000 2.164 114 K HA 0.556 4.877 4.320 0.000 0.000 0.258 114 K C -2.548 174.071 176.600 0.033 0.000 0.951 114 K CA -2.110 54.165 56.287 -0.019 0.000 0.844 114 K CB 2.488 34.991 32.500 0.005 0.000 1.099 114 K HN 0.036 nan 8.250 nan 0.000 0.435 115 P HA 0.077 nan 4.420 nan 0.000 0.281 115 P C -0.717 176.515 177.300 -0.114 0.000 1.252 115 P CA -0.369 62.714 63.100 -0.029 0.000 0.778 115 P CB 0.978 32.650 31.700 -0.047 0.000 0.895 116 V N 5.735 125.651 119.914 0.004 0.000 2.370 116 V HA 0.313 4.434 4.120 0.000 0.000 0.283 116 V C 0.279 176.453 176.094 0.132 0.000 1.023 116 V CA -0.541 61.735 62.300 -0.041 0.000 0.857 116 V CB 0.564 32.356 31.823 -0.051 0.000 0.985 116 V HN 0.448 nan 8.190 nan 0.000 0.443 117 F N 5.355 125.231 119.950 -0.123 0.000 2.410 117 F HA 0.572 5.099 4.527 -0.001 0.000 0.348 117 F C 0.228 175.987 175.800 -0.068 0.000 1.106 117 F CA -0.689 57.254 58.000 -0.096 0.000 1.163 117 F CB 1.250 40.096 39.000 -0.257 0.000 1.129 117 F HN 0.279 nan 8.300 nan 0.000 0.516 118 I N 4.232 124.925 120.570 0.205 0.000 2.500 118 I HA 0.341 4.511 4.170 0.000 0.000 0.286 118 I C -0.611 175.666 176.117 0.267 0.000 1.063 118 I CA -0.589 60.812 61.300 0.169 0.000 1.062 118 I CB 2.334 40.379 38.000 0.074 0.000 1.223 118 I HN 0.554 nan 8.210 nan 0.000 0.435 119 R N 4.877 125.583 120.500 0.344 0.000 2.534 119 R HA 0.366 4.707 4.340 0.000 0.000 0.301 119 R C -0.840 175.698 176.300 0.397 0.000 0.961 119 R CA -0.643 55.669 56.100 0.354 0.000 0.871 119 R CB 1.468 31.986 30.300 0.364 0.000 1.170 119 R HN 0.681 nan 8.270 nan 0.000 0.446 120 H N 5.543 124.734 119.070 0.201 0.000 2.969 120 H HA 0.202 4.758 4.556 0.001 0.000 0.269 120 H C -0.438 174.809 175.328 -0.135 0.000 1.223 120 H CA -0.515 55.461 56.048 -0.120 0.000 1.400 120 H CB 0.368 30.094 29.762 -0.060 0.000 1.500 120 H HN 0.374 nan 8.280 nan 0.000 0.486 121 R N 2.313 122.731 120.500 -0.137 0.000 2.594 121 R HA 0.044 4.384 4.340 0.000 0.000 0.272 121 R C 0.530 176.660 176.300 -0.283 0.000 1.074 121 R CA 0.048 56.061 56.100 -0.145 0.000 1.105 121 R CB 0.737 31.014 30.300 -0.038 0.000 1.008 121 R HN 0.610 nan 8.270 nan 0.000 0.472 122 T N -0.574 113.867 114.554 -0.189 0.000 2.899 122 T HA 0.184 4.535 4.350 0.000 0.000 0.284 122 T C -1.866 172.761 174.700 -0.121 0.000 1.004 122 T CA -1.900 60.093 62.100 -0.177 0.000 1.043 122 T CB 1.475 70.291 68.868 -0.087 0.000 1.013 122 T HN 0.234 nan 8.240 nan 0.000 0.518 123 P HA -0.158 nan 4.420 nan 0.000 0.216 123 P C 1.517 178.734 177.300 -0.139 0.000 1.150 123 P CA 1.217 64.224 63.100 -0.155 0.000 0.843 123 P CB -0.049 31.528 31.700 -0.205 0.000 0.787 124 H N -0.435 118.601 119.070 -0.056 0.000 2.387 124 H HA -0.072 4.484 4.556 0.000 0.000 0.299 124 H C 1.873 177.185 175.328 -0.026 0.000 1.090 124 H CA 1.348 57.373 56.048 -0.038 0.000 1.332 124 H CB -0.253 29.485 29.762 -0.040 0.000 1.386 124 H HN 0.316 nan 8.280 nan 0.000 0.516 125 E N 0.292 120.544 120.200 0.085 0.000 2.072 125 E HA -0.093 4.257 4.350 0.000 0.000 0.191 125 E C 2.375 179.004 176.600 0.048 0.000 0.985 125 E CA 0.627 57.059 56.400 0.055 0.000 0.801 125 E CB 0.036 29.752 29.700 0.026 0.000 0.750 125 E HN 0.397 nan 8.360 nan 0.000 0.452 126 I N 1.110 121.689 120.570 0.015 0.000 2.264 126 I HA -0.328 3.843 4.170 0.000 0.000 0.248 126 I C 2.747 178.878 176.117 0.022 0.000 1.111 126 I CA 1.279 62.586 61.300 0.011 0.000 1.382 126 I CB -0.291 37.693 38.000 -0.027 0.000 1.060 126 I HN 0.182 nan 8.210 nan 0.000 0.418 127 Q N 1.147 120.956 119.800 0.016 0.000 2.083 127 Q HA -0.249 4.091 4.340 0.000 0.000 0.198 127 Q C 2.183 178.213 176.000 0.050 0.000 0.969 127 Q CA 1.543 57.361 55.803 0.025 0.000 0.838 127 Q CB -0.025 28.723 28.738 0.017 0.000 0.900 127 Q HN 0.461 nan 8.270 nan 0.000 0.436 128 E N -0.323 119.917 120.200 0.067 0.000 2.085 128 E HA -0.247 4.103 4.350 0.000 0.000 0.194 128 E C 1.744 178.394 176.600 0.083 0.000 0.994 128 E CA 1.154 57.600 56.400 0.077 0.000 0.801 128 E CB -0.134 29.614 29.700 0.081 0.000 0.743 128 E HN 0.486 nan 8.360 nan 0.000 0.453 129 A N 1.669 124.540 122.820 0.084 0.000 1.873 129 A HA -0.211 4.109 4.320 0.000 0.000 0.215 129 A C 1.743 179.373 177.584 0.076 0.000 1.186 129 A CA 1.735 53.828 52.037 0.094 0.000 0.616 129 A CB -0.750 18.311 19.000 0.101 0.000 0.823 129 A HN 0.511 nan 8.150 nan 0.000 0.442 130 N N -0.666 118.070 118.700 0.060 0.000 2.449 130 N HA 0.071 4.811 4.740 0.000 0.000 0.191 130 N C 0.220 175.756 175.510 0.043 0.000 1.161 130 N CA 0.929 54.009 53.050 0.049 0.000 0.863 130 N CB 0.043 38.553 38.487 0.039 0.000 0.980 130 N HN 0.125 nan 8.380 nan 0.000 0.458 131 S N -0.257 115.472 115.700 0.049 0.000 2.624 131 S HA 0.269 4.740 4.470 0.000 0.000 0.246 131 S C -0.383 174.246 174.600 0.050 0.000 1.072 131 S CA -0.646 57.580 58.200 0.044 0.000 1.045 131 S CB 0.363 63.588 63.200 0.042 0.000 0.851 131 S HN 0.104 nan 8.310 nan 0.000 0.480 132 V N 1.894 121.840 119.914 0.054 0.000 2.459 132 V HA 0.354 4.474 4.120 0.000 0.000 0.295 132 V C -0.259 175.862 176.094 0.045 0.000 1.029 132 V CA -1.073 61.262 62.300 0.057 0.000 0.874 132 V CB 1.752 33.617 31.823 0.071 0.000 0.985 132 V HN 0.213 nan 8.190 nan 0.000 0.438 133 D N 3.849 124.274 120.400 0.041 0.000 2.350 133 D HA 0.190 4.830 4.640 0.000 0.000 0.249 133 D C 1.174 177.491 176.300 0.029 0.000 1.119 133 D CA -0.292 53.727 54.000 0.032 0.000 0.886 133 D CB 1.081 41.898 40.800 0.029 0.000 1.195 133 D HN 0.359 nan 8.370 nan 0.000 0.437 134 M N 2.122 121.736 119.600 0.024 0.000 2.260 134 M HA -0.168 4.312 4.480 0.000 0.000 0.261 134 M C 2.015 178.324 176.300 0.016 0.000 1.066 134 M CA 1.011 56.323 55.300 0.020 0.000 1.082 134 M CB -1.449 31.162 32.600 0.018 0.000 1.388 134 M HN 0.552 nan 8.290 nan 0.000 0.419 135 S N 0.345 116.055 115.700 0.017 0.000 2.442 135 S HA -0.004 4.467 4.470 0.000 0.000 0.236 135 S C 1.715 176.322 174.600 0.013 0.000 1.007 135 S CA 1.003 59.211 58.200 0.014 0.000 0.965 135 S CB -0.484 62.725 63.200 0.015 0.000 0.773 135 S HN 0.474 nan 8.310 nan 0.000 0.504 136 A N 0.566 123.396 122.820 0.016 0.000 2.379 136 A HA 0.618 4.939 4.320 0.000 0.000 0.236 136 A C 0.330 177.908 177.584 -0.009 0.000 1.272 136 A CA -0.403 51.643 52.037 0.015 0.000 0.886 136 A CB -0.183 18.838 19.000 0.036 0.000 0.962 136 A HN 0.530 nan 8.150 nan 0.000 0.504 137 L N 0.048 121.266 121.223 -0.008 0.000 2.381 137 L HA 0.302 4.642 4.340 0.000 0.000 0.274 137 L C 1.185 178.045 176.870 -0.016 0.000 0.988 137 L CA -0.750 54.078 54.840 -0.021 0.000 0.824 137 L CB 1.992 44.048 42.059 -0.004 0.000 1.263 137 L HN 0.387 nan 8.230 nan 0.000 0.410 138 K N -0.331 120.052 120.400 -0.028 0.000 2.288 138 K HA -0.035 4.285 4.320 0.000 0.000 0.201 138 K C -0.108 176.489 176.600 -0.005 0.000 1.048 138 K CA 0.866 57.142 56.287 -0.018 0.000 0.956 138 K CB 0.247 32.729 32.500 -0.029 0.000 0.746 138 K HN 0.428 nan 8.250 nan 0.000 0.461 139 D N 1.701 122.101 120.400 -0.000 0.000 2.400 139 D HA 0.269 4.909 4.640 0.000 0.000 0.272 139 D C -2.770 173.540 176.300 0.018 0.000 1.220 139 D CA -2.648 51.361 54.000 0.014 0.000 0.897 139 D CB 1.263 42.078 40.800 0.025 0.000 1.134 139 D HN -0.106 nan 8.370 nan 0.000 0.507 140 P HA 0.050 nan 4.420 nan 0.000 0.256 140 P C -0.878 176.436 177.300 0.024 0.000 1.189 140 P CA 0.433 63.544 63.100 0.019 0.000 0.808 140 P CB 0.282 31.991 31.700 0.015 0.000 0.793 141 Q N 1.194 121.012 119.800 0.031 0.000 2.309 141 Q HA 0.307 4.648 4.340 0.000 0.000 0.273 141 Q C -0.159 175.866 176.000 0.042 0.000 1.040 141 Q CA -0.729 55.096 55.803 0.036 0.000 0.834 141 Q CB 2.373 31.136 28.738 0.041 0.000 1.345 141 Q HN 0.376 nan 8.270 nan 0.000 0.414 142 T N -2.005 112.573 114.554 0.041 0.000 2.849 142 T HA 0.089 4.439 4.350 0.000 0.000 0.284 142 T C 0.704 175.438 174.700 0.057 0.000 1.004 142 T CA -0.280 61.847 62.100 0.045 0.000 1.021 142 T CB 0.957 69.848 68.868 0.038 0.000 1.013 142 T HN 0.625 nan 8.240 nan 0.000 0.527 143 D N 0.781 121.219 120.400 0.063 0.000 2.218 143 D HA -0.020 4.620 4.640 0.000 0.000 0.204 143 D C 2.148 178.494 176.300 0.078 0.000 0.976 143 D CA 1.343 55.390 54.000 0.077 0.000 0.853 143 D CB -0.419 40.428 40.800 0.079 0.000 0.939 143 D HN 0.712 nan 8.370 nan 0.000 0.481 144 A N 0.063 122.921 122.820 0.063 0.000 1.968 144 A HA -0.106 4.215 4.320 0.000 0.000 0.217 144 A C 1.854 179.473 177.584 0.058 0.000 1.169 144 A CA 1.230 53.303 52.037 0.060 0.000 0.638 144 A CB -0.270 18.757 19.000 0.044 0.000 0.812 144 A HN 0.138 nan 8.150 nan 0.000 0.446 145 D N -0.514 119.917 120.400 0.051 0.000 2.310 145 D HA -0.055 4.586 4.640 0.000 0.000 0.212 145 D C 1.945 178.277 176.300 0.052 0.000 0.965 145 D CA 0.819 54.845 54.000 0.042 0.000 0.879 145 D CB -0.051 40.771 40.800 0.036 0.000 0.921 145 D HN 0.500 nan 8.370 nan 0.000 0.510 146 R N -0.236 120.308 120.500 0.073 0.000 2.254 146 R HA 0.126 4.466 4.340 0.000 0.000 0.193 146 R C 0.644 177.031 176.300 0.145 0.000 0.929 146 R CA 0.135 56.291 56.100 0.093 0.000 1.038 146 R CB 1.165 31.518 30.300 0.089 0.000 1.009 146 R HN 0.030 nan 8.270 nan 0.000 0.512 147 V N -2.025 117.983 119.914 0.157 0.000 2.876 147 V HA 0.394 4.514 4.120 0.000 0.000 0.312 147 V C 0.143 176.366 176.094 0.215 0.000 1.085 147 V CA -1.047 61.397 62.300 0.240 0.000 0.945 147 V CB 2.705 34.670 31.823 0.237 0.000 1.017 147 V HN -0.063 nan 8.190 nan 0.000 0.428 148 K N 0.722 121.309 120.400 0.312 0.000 2.128 148 K HA 0.172 4.492 4.320 0.000 0.000 0.202 148 K C 0.027 176.754 176.600 0.213 0.000 1.050 148 K CA 0.887 57.323 56.287 0.250 0.000 0.966 148 K CB 0.216 32.909 32.500 0.321 0.000 0.759 148 K HN 0.844 nan 8.250 nan 0.000 0.454 149 D N 0.617 121.186 120.400 0.282 0.000 2.471 149 D HA 0.111 4.751 4.640 0.000 0.000 0.245 149 D C -2.018 174.374 176.300 0.152 0.000 1.116 149 D CA -2.510 51.568 54.000 0.130 0.000 0.853 149 D CB 1.744 42.547 40.800 0.005 0.000 1.123 149 D HN -0.167 nan 8.370 nan 0.000 0.540 150 P HA -0.197 nan 4.420 nan 0.000 0.224 150 P C 1.043 178.329 177.300 -0.022 0.000 1.142 150 P CA 0.917 64.041 63.100 0.040 0.000 0.778 150 P CB 0.524 32.228 31.700 0.007 0.000 0.764 151 Q N -1.311 118.416 119.800 -0.121 0.000 2.269 151 Q HA -0.056 4.284 4.340 0.000 0.000 0.201 151 Q C 0.009 175.746 176.000 -0.439 0.000 0.946 151 Q CA 0.527 56.111 55.803 -0.367 0.000 0.877 151 Q CB 0.085 28.472 28.738 -0.585 0.000 0.963 151 Q HN 0.275 nan 8.270 nan 0.000 0.472 152 W N 1.418 122.831 121.300 0.190 0.000 2.296 152 W HA 0.350 5.011 4.660 0.002 0.000 0.316 152 W C -1.017 175.604 176.519 0.169 0.000 1.022 152 W CA -1.093 56.375 57.345 0.204 0.000 1.324 152 W CB 0.853 30.479 29.460 0.276 0.000 1.227 152 W HN -0.016 nan 8.180 nan 0.000 0.409 153 L N 6.011 127.445 121.223 0.351 0.000 2.260 153 L HA 0.553 4.893 4.340 0.000 0.000 0.289 153 L C -0.707 176.248 176.870 0.142 0.000 1.057 153 L CA -0.576 54.405 54.840 0.236 0.000 0.811 153 L CB -0.029 42.179 42.059 0.248 0.000 1.184 153 L HN 0.357 nan 8.230 nan 0.000 0.429 154 I N 7.690 128.255 120.570 -0.008 0.000 2.439 154 I HA 0.445 4.615 4.170 0.000 0.000 0.283 154 I C -0.249 175.755 176.117 -0.188 0.000 1.023 154 I CA -0.316 60.843 61.300 -0.236 0.000 1.100 154 I CB 1.126 38.641 38.000 -0.809 0.000 1.238 154 I HN 0.718 nan 8.210 nan 0.000 0.445 155 M N 5.070 124.574 119.600 -0.160 0.000 2.622 155 M HA 0.571 5.051 4.480 0.000 0.000 0.276 155 M C -1.747 174.397 176.300 -0.260 0.000 1.265 155 M CA -1.004 54.187 55.300 -0.182 0.000 0.850 155 M CB 2.425 34.912 32.600 -0.187 0.000 1.720 155 M HN 0.182 nan 8.290 nan 0.000 0.465 156 L N 1.870 122.930 121.223 -0.273 0.000 2.313 156 L HA 0.378 4.718 4.340 0.000 0.000 0.282 156 L C 0.983 177.498 176.870 -0.591 0.000 1.092 156 L CA -0.225 54.423 54.840 -0.320 0.000 0.831 156 L CB 0.947 42.908 42.059 -0.164 0.000 1.159 156 L HN 1.067 nan 8.230 nan 0.000 0.442 157 G N 5.911 114.104 108.800 -1.012 0.000 3.284 157 G HA2 0.257 4.217 3.960 0.000 0.000 0.251 157 G HA3 0.257 4.217 3.960 0.000 0.000 0.251 157 G C 0.152 174.574 174.900 -0.796 0.000 0.913 157 G CA -0.205 43.870 45.100 -1.709 0.000 1.947 157 G HN 0.332 nan 8.290 nan 0.000 0.635 158 I N 1.027 121.306 120.570 -0.485 0.000 2.420 158 I HA 0.169 4.340 4.170 0.000 0.000 0.282 158 I C 0.556 176.557 176.117 -0.194 0.000 1.019 158 I CA -1.644 59.502 61.300 -0.257 0.000 1.130 158 I CB 0.808 38.708 38.000 -0.166 0.000 1.262 158 I HN 0.065 nan 8.210 nan 0.000 0.454 159 C N 6.274 125.507 119.300 -0.111 0.000 2.523 159 C HA 0.025 4.485 4.460 0.000 0.000 0.406 159 C C 2.127 177.160 174.990 0.073 0.000 1.449 159 C CA 0.590 59.623 59.018 0.024 0.000 1.588 159 C CB -0.361 27.458 27.740 0.132 0.000 2.514 159 C HN 0.966 nan 8.230 nan 0.000 0.606 160 T N 2.033 116.670 114.554 0.138 0.000 3.113 160 T HA -0.098 4.252 4.350 0.000 0.000 0.263 160 T C 1.449 176.238 174.700 0.147 0.000 1.143 160 T CA 1.631 63.797 62.100 0.111 0.000 1.090 160 T CB -0.520 68.416 68.868 0.113 0.000 0.922 160 T HN 0.950 nan 8.240 nan 0.000 0.521 161 H N 1.172 120.283 119.070 0.067 0.000 2.320 161 H HA 0.221 4.778 4.556 0.000 0.000 0.312 161 H C 1.040 176.377 175.328 0.015 0.000 1.051 161 H CA 1.005 57.073 56.048 0.032 0.000 1.339 161 H CB -0.014 29.775 29.762 0.045 0.000 1.437 161 H HN 0.322 nan 8.280 nan 0.000 0.538 162 L N -0.018 121.118 121.223 -0.145 0.000 3.267 162 L HA 0.262 4.602 4.340 0.000 0.000 0.289 162 L C 0.971 177.813 176.870 -0.047 0.000 1.260 162 L CA 0.450 55.170 54.840 -0.201 0.000 1.034 162 L CB 1.564 43.415 42.059 -0.346 0.000 1.413 162 L HN 0.805 nan 8.230 nan 0.000 0.594 163 G N -0.477 108.320 108.800 -0.005 0.000 2.176 163 G HA2 -0.258 3.703 3.960 0.000 0.000 0.253 163 G HA3 -0.258 3.703 3.960 0.000 0.000 0.253 163 G C 0.410 175.306 174.900 -0.007 0.000 0.979 163 G CA 0.018 45.110 45.100 -0.013 0.000 0.641 163 G HN 0.343 nan 8.290 nan 0.000 0.530 164 c N -0.125 118.488 118.600 0.022 0.000 2.639 164 c HA 0.531 5.101 4.570 0.000 0.000 0.360 164 c C 1.355 175.449 174.090 0.007 0.000 1.351 164 c CA -0.345 55.993 56.329 0.016 0.000 2.408 164 c CB 1.162 43.683 42.510 0.017 0.000 2.517 164 c HN 0.414 nan 8.230 nan 0.000 0.696 165 V N 3.802 123.733 119.914 0.029 0.000 2.364 165 V HA 0.241 4.361 4.120 0.000 0.000 0.272 165 V C -1.994 174.198 176.094 0.162 0.000 1.036 165 V CA -0.977 61.360 62.300 0.062 0.000 0.880 165 V CB 0.872 32.757 31.823 0.104 0.000 0.991 165 V HN 0.780 nan 8.190 nan 0.000 0.460 166 P HA 0.225 nan 4.420 nan 0.000 0.269 166 P C -0.311 177.265 177.300 0.460 0.000 1.209 166 P CA -0.076 63.213 63.100 0.315 0.000 0.776 166 P CB 0.558 32.442 31.700 0.306 0.000 0.876 167 I N 1.747 122.546 120.570 0.383 0.000 2.371 167 I HA 0.251 4.421 4.170 0.000 0.000 0.290 167 I C 1.324 177.605 176.117 0.273 0.000 1.028 167 I CA -0.167 61.317 61.300 0.306 0.000 1.345 167 I CB 0.784 38.931 38.000 0.245 0.000 1.407 167 I HN 0.368 nan 8.210 nan 0.000 0.501 168 G N 3.639 112.491 108.800 0.087 0.000 2.483 168 G HA2 0.189 4.150 3.960 0.000 0.000 0.248 168 G HA3 0.189 4.150 3.960 0.000 0.000 0.248 168 G C 0.091 174.776 174.900 -0.358 0.000 1.248 168 G CA -0.191 44.679 45.100 -0.383 0.000 0.838 168 G HN 0.848 nan 8.290 nan 0.000 0.566 169 E N -1.614 118.236 120.200 -0.584 0.000 2.297 169 E HA -0.135 4.216 4.350 0.000 0.000 0.228 169 E C 0.293 176.789 176.600 -0.173 0.000 1.213 169 E CA 0.409 56.604 56.400 -0.342 0.000 0.712 169 E CB -1.594 27.960 29.700 -0.242 0.000 1.202 169 E HN 0.973 nan 8.360 nan 0.000 0.376 170 A N -0.092 122.662 122.820 -0.111 0.000 2.593 170 A HA 0.939 5.259 4.320 0.000 0.000 0.290 170 A C 0.363 178.008 177.584 0.102 0.000 1.126 170 A CA 0.103 52.137 52.037 -0.006 0.000 0.695 170 A CB 1.884 20.919 19.000 0.059 0.000 1.290 170 A HN 0.953 nan 8.150 nan 0.000 0.414 171 G N -0.207 108.624 108.800 0.052 0.000 2.592 171 G HA2 0.118 4.079 3.960 0.000 0.000 0.684 171 G HA3 0.118 4.079 3.960 0.000 0.000 0.684 171 G C -0.621 174.423 174.900 0.240 0.000 1.291 171 G CA 0.143 45.424 45.100 0.302 0.000 0.891 171 G HN 0.747 nan 8.290 nan 0.000 0.544 172 D N -0.324 120.276 120.400 0.332 0.000 2.328 172 D HA 0.278 4.918 4.640 0.000 0.000 0.221 172 D C 0.833 176.852 176.300 -0.468 0.000 1.072 172 D CA 0.589 54.478 54.000 -0.186 0.000 0.850 172 D CB 0.005 40.521 40.800 -0.472 0.000 0.922 172 D HN 0.254 nan 8.370 nan 0.000 0.516 173 F N -0.506 119.501 119.950 0.095 0.000 2.815 173 F HA 0.299 4.826 4.527 0.000 0.000 0.335 173 F C 1.520 177.369 175.800 0.080 0.000 1.179 173 F CA -0.632 57.417 58.000 0.082 0.000 1.204 173 F CB 0.776 39.845 39.000 0.115 0.000 1.050 173 F HN -0.072 nan 8.300 nan 0.000 0.510 174 G N 0.693 109.574 108.800 0.135 0.000 2.233 174 G HA2 -0.200 3.761 3.960 0.000 0.000 0.270 174 G HA3 -0.200 3.761 3.960 0.000 0.000 0.270 174 G C 0.813 175.717 174.900 0.008 0.000 1.011 174 G CA 0.485 45.613 45.100 0.046 0.000 0.762 174 G HN 0.773 nan 8.290 nan 0.000 0.511 175 G N -1.577 107.276 108.800 0.087 0.000 2.844 175 G HA2 0.535 4.495 3.960 0.000 0.000 0.204 175 G HA3 0.535 4.495 3.960 0.000 0.000 0.204 175 G C -0.160 174.626 174.900 -0.191 0.000 1.815 175 G CA -0.174 44.911 45.100 -0.025 0.000 0.739 175 G HN 0.307 nan 8.290 nan 0.000 0.807 176 W N -0.415 121.059 121.300 0.290 0.000 2.706 176 W HA 0.677 5.337 4.660 -0.000 0.000 0.346 176 W C -1.589 175.181 176.519 0.417 0.000 1.071 176 W CA -0.752 56.772 57.345 0.298 0.000 1.206 176 W CB 2.104 31.719 29.460 0.258 0.000 1.413 176 W HN 0.196 nan 8.180 nan 0.000 0.542 177 F N 2.461 122.620 119.950 0.348 0.000 2.529 177 F HA 0.455 4.982 4.527 0.000 0.000 0.320 177 F C -0.761 175.145 175.800 0.177 0.000 1.118 177 F CA -1.131 56.952 58.000 0.138 0.000 0.915 177 F CB 0.934 39.918 39.000 -0.027 0.000 1.161 177 F HN 0.195 nan 8.300 nan 0.000 0.445 178 C N 10.154 129.126 119.300 -0.546 0.000 2.246 178 C HA 0.427 4.887 4.460 0.000 0.000 0.329 178 C C -0.995 173.472 174.990 -0.871 0.000 1.221 178 C CA -1.850 56.920 59.018 -0.413 0.000 1.697 178 C CB 0.161 27.847 27.740 -0.090 0.000 2.312 178 C HN 0.766 nan 8.230 nan 0.000 0.509 179 P HA -0.051 nan 4.420 nan 0.000 0.222 179 P C 1.519 178.686 177.300 -0.222 0.000 1.147 179 P CA 1.299 64.245 63.100 -0.258 0.000 0.790 179 P CB -0.064 31.645 31.700 0.014 0.000 0.780 180 c N -0.817 117.631 118.600 -0.253 0.000 2.436 180 c HA -0.093 4.477 4.570 0.000 0.000 0.277 180 c C 1.947 175.618 174.090 -0.698 0.000 1.241 180 c CA 1.268 57.350 56.329 -0.411 0.000 1.721 180 c CB -2.107 40.213 42.510 -0.317 0.000 2.043 180 c HN 0.407 nan 8.230 nan 0.000 0.472 181 H N -1.817 117.239 119.070 -0.023 0.000 3.007 181 H HA 0.369 4.925 4.556 0.000 0.000 0.251 181 H C 1.018 176.306 175.328 -0.067 0.000 1.188 181 H CA 0.536 56.586 56.048 0.002 0.000 1.017 181 H CB -0.068 29.745 29.762 0.086 0.000 1.805 181 H HN 0.405 nan 8.280 nan 0.000 0.659 182 G N 1.236 109.945 108.800 -0.150 0.000 2.368 182 G HA2 -0.266 3.694 3.960 0.000 0.000 0.290 182 G HA3 -0.266 3.694 3.960 0.000 0.000 0.290 182 G C -0.303 174.539 174.900 -0.097 0.000 1.098 182 G CA 0.283 45.289 45.100 -0.156 0.000 1.073 182 G HN 0.304 nan 8.290 nan 0.000 0.511 183 S N 0.030 115.564 115.700 -0.276 0.000 2.462 183 S HA 0.611 5.081 4.470 0.000 0.000 0.294 183 S C -0.134 174.333 174.600 -0.222 0.000 1.144 183 S CA -0.537 57.552 58.200 -0.186 0.000 1.088 183 S CB 0.769 63.856 63.200 -0.188 0.000 1.009 183 S HN 0.512 nan 8.310 nan 0.000 0.484 184 H N 1.591 120.588 119.070 -0.121 0.000 2.459 184 H HA 0.482 5.038 4.556 0.001 0.000 0.332 184 H C -1.127 174.049 175.328 -0.253 0.000 1.094 184 H CA -0.220 55.875 56.048 0.078 0.000 1.224 184 H CB 0.593 30.556 29.762 0.336 0.000 1.449 184 H HN 0.516 nan 8.280 nan 0.000 0.484 185 Y N 1.070 121.573 120.300 0.338 0.000 2.468 185 Y HA 0.210 4.760 4.550 0.001 0.000 0.342 185 Y C 0.275 176.376 175.900 0.335 0.000 1.021 185 Y CA -1.100 57.159 58.100 0.264 0.000 1.079 185 Y CB 1.178 39.826 38.460 0.312 0.000 1.226 185 Y HN 0.710 nan 8.280 nan 0.000 0.460 186 D N 0.438 121.064 120.400 0.377 0.000 2.478 186 D HA 0.054 4.694 4.640 0.000 0.000 0.274 186 D C 0.767 177.320 176.300 0.422 0.000 1.234 186 D CA -0.390 53.823 54.000 0.355 0.000 1.069 186 D CB 0.595 41.533 40.800 0.231 0.000 1.113 186 D HN 0.416 nan 8.370 nan 0.000 0.571 187 I N -0.670 120.087 120.570 0.312 0.000 3.241 187 I HA -0.083 4.088 4.170 0.000 0.000 0.280 187 I C 1.588 177.910 176.117 0.343 0.000 1.320 187 I CA 0.992 62.475 61.300 0.305 0.000 1.413 187 I CB -0.577 37.524 38.000 0.168 0.000 1.060 187 I HN 0.402 nan 8.210 nan 0.000 0.500 188 S N -0.356 115.520 115.700 0.294 0.000 2.539 188 S HA 0.314 4.785 4.470 0.000 0.000 0.221 188 S C 1.386 176.109 174.600 0.205 0.000 0.987 188 S CA 0.358 58.692 58.200 0.223 0.000 0.929 188 S CB -0.281 63.014 63.200 0.159 0.000 0.832 188 S HN 0.651 nan 8.310 nan 0.000 0.492 189 G N 1.969 110.944 108.800 0.292 0.000 2.160 189 G HA2 -0.234 3.726 3.960 0.000 0.000 0.244 189 G HA3 -0.234 3.726 3.960 0.000 0.000 0.244 189 G C -0.129 174.916 174.900 0.241 0.000 1.022 189 G CA 0.023 45.232 45.100 0.181 0.000 0.741 189 G HN 0.559 nan 8.290 nan 0.000 0.508 190 R N -0.880 119.783 120.500 0.271 0.000 2.457 190 R HA 0.630 4.971 4.340 0.000 0.000 0.284 190 R C 0.390 176.821 176.300 0.219 0.000 1.024 190 R CA -1.041 55.188 56.100 0.214 0.000 1.025 190 R CB 1.190 31.554 30.300 0.106 0.000 1.063 190 R HN 0.226 nan 8.270 nan 0.000 0.493 191 I N 2.274 122.913 120.570 0.115 0.000 2.517 191 I HA -0.003 4.168 4.170 0.000 0.000 0.285 191 I C 0.591 176.563 176.117 -0.241 0.000 1.106 191 I CA 0.499 61.688 61.300 -0.184 0.000 1.402 191 I CB 0.446 38.371 38.000 -0.126 0.000 1.399 191 I HN 0.547 nan 8.210 nan 0.000 0.535 192 R N 5.638 125.891 120.500 -0.411 0.000 2.287 192 R HA 0.310 4.651 4.340 0.000 0.000 0.197 192 R C -0.010 176.018 176.300 -0.453 0.000 0.900 192 R CA 0.070 55.816 56.100 -0.591 0.000 1.052 192 R CB 0.095 29.577 30.300 -1.363 0.000 1.117 192 R HN 0.574 nan 8.270 nan 0.000 0.568 193 K N -0.475 119.751 120.400 -0.290 0.000 2.569 193 K HA 0.419 4.739 4.320 0.000 0.000 0.259 193 K C -1.183 175.411 176.600 -0.010 0.000 0.932 193 K CA 0.146 56.383 56.287 -0.084 0.000 0.833 193 K CB 1.923 34.439 32.500 0.028 0.000 1.340 193 K HN 0.212 nan 8.250 nan 0.000 0.429 194 G N 2.897 111.686 108.800 -0.019 0.000 2.371 194 G HA2 -0.051 3.909 3.960 0.000 0.000 0.663 194 G HA3 -0.051 3.909 3.960 0.000 0.000 0.663 194 G C -2.471 172.349 174.900 -0.133 0.000 1.311 194 G CA -0.486 44.587 45.100 -0.045 0.000 0.985 194 G HN 0.394 nan 8.290 nan 0.000 0.566 195 P HA 0.220 nan 4.420 nan 0.000 0.229 195 P C 1.088 178.217 177.300 -0.285 0.000 1.160 195 P CA 1.406 64.290 63.100 -0.360 0.000 0.777 195 P CB 0.007 31.258 31.700 -0.749 0.000 0.814 196 A N 2.649 125.347 122.820 -0.203 0.000 2.548 196 A HA 0.173 4.494 4.320 0.000 0.000 0.247 196 A C -0.994 176.589 177.584 -0.002 0.000 1.067 196 A CA -0.760 51.277 52.037 -0.001 0.000 0.757 196 A CB -0.283 18.760 19.000 0.073 0.000 0.996 196 A HN 0.146 nan 8.150 nan 0.000 0.504 197 P HA 0.144 nan 4.420 nan 0.000 0.239 197 P C -0.065 177.258 177.300 0.038 0.000 1.188 197 P CA 0.631 63.748 63.100 0.028 0.000 0.794 197 P CB 0.228 31.949 31.700 0.036 0.000 0.937 198 L N -0.632 120.635 121.223 0.072 0.000 2.327 198 L HA 0.439 4.779 4.340 0.000 0.000 0.258 198 L C 0.209 177.168 176.870 0.148 0.000 1.024 198 L CA -1.297 53.592 54.840 0.081 0.000 0.825 198 L CB 1.282 43.377 42.059 0.059 0.000 1.386 198 L HN -0.272 nan 8.230 nan 0.000 0.417 199 N N 0.874 119.645 118.700 0.120 0.000 2.467 199 N HA 0.334 5.074 4.740 0.000 0.000 0.262 199 N C -0.527 175.024 175.510 0.069 0.000 1.234 199 N CA -0.406 52.736 53.050 0.155 0.000 0.952 199 N CB 0.722 39.267 38.487 0.097 0.000 1.158 199 N HN 0.395 nan 8.380 nan 0.000 0.463 200 L N 0.840 122.042 121.223 -0.035 0.000 2.559 200 L HA -0.007 4.333 4.340 0.000 0.000 0.274 200 L C 1.308 178.108 176.870 -0.117 0.000 1.205 200 L CA 0.254 54.974 54.840 -0.199 0.000 0.907 200 L CB -0.070 41.746 42.059 -0.405 0.000 1.153 200 L HN 0.471 nan 8.230 nan 0.000 0.490 201 E N 2.879 123.016 120.200 -0.105 0.000 2.413 201 E HA 0.110 4.461 4.350 0.000 0.000 0.263 201 E C -0.878 175.681 176.600 -0.069 0.000 1.015 201 E CA -0.505 55.858 56.400 -0.061 0.000 0.916 201 E CB 0.738 30.412 29.700 -0.044 0.000 0.947 201 E HN 0.309 nan 8.360 nan 0.000 0.440 202 I N 7.118 127.673 120.570 -0.024 0.000 2.339 202 I HA 0.250 4.420 4.170 0.000 0.000 0.290 202 I C -1.862 174.255 176.117 0.000 0.000 0.994 202 I CA -1.976 59.327 61.300 0.005 0.000 1.191 202 I CB 1.248 39.293 38.000 0.075 0.000 1.343 202 I HN 0.481 nan 8.210 nan 0.000 0.458 203 P HA 0.384 nan 4.420 nan 0.000 0.278 203 P C -0.909 176.373 177.300 -0.029 0.000 1.266 203 P CA -0.648 62.377 63.100 -0.126 0.000 0.807 203 P CB 0.946 32.398 31.700 -0.413 0.000 1.094 204 A N 1.518 124.273 122.820 -0.109 0.000 2.440 204 A HA 0.523 4.843 4.320 0.000 0.000 0.251 204 A C -0.568 176.962 177.584 -0.090 0.000 1.089 204 A CA 0.032 51.999 52.037 -0.117 0.000 0.779 204 A CB -0.707 18.237 19.000 -0.094 0.000 1.022 204 A HN 0.637 nan 8.150 nan 0.000 0.492 205 Y N -1.054 119.100 120.300 -0.243 0.000 2.592 205 Y HA 0.740 5.291 4.550 0.001 0.000 0.334 205 Y C -0.876 174.842 175.900 -0.304 0.000 1.136 205 Y CA -1.168 56.742 58.100 -0.316 0.000 1.042 205 Y CB 0.938 39.151 38.460 -0.413 0.000 1.325 205 Y HN 0.634 nan 8.280 nan 0.000 0.457 206 E N 1.947 122.034 120.200 -0.188 0.000 2.317 206 E HA 0.526 4.876 4.350 0.000 0.000 0.270 206 E C -1.763 174.702 176.600 -0.225 0.000 0.885 206 E CA -0.936 55.354 56.400 -0.183 0.000 0.760 206 E CB 2.585 32.235 29.700 -0.083 0.000 1.227 206 E HN 0.491 nan 8.360 nan 0.000 0.434 207 F N 0.969 120.936 119.950 0.029 0.000 2.403 207 F HA 0.337 4.865 4.527 0.001 0.000 0.326 207 F C 0.506 176.300 175.800 -0.010 0.000 1.081 207 F CA -0.225 57.780 58.000 0.008 0.000 1.041 207 F CB 1.044 40.062 39.000 0.030 0.000 1.234 207 F HN 0.273 nan 8.300 nan 0.000 0.503 208 D N 1.102 121.609 120.400 0.178 0.000 2.752 208 D HA 0.328 4.969 4.640 0.000 0.000 0.242 208 D C 0.361 176.702 176.300 0.067 0.000 1.295 208 D CA 0.785 54.838 54.000 0.088 0.000 0.846 208 D CB 0.432 41.254 40.800 0.036 0.000 1.454 208 D HN 0.729 nan 8.370 nan 0.000 0.535 209 G N 3.390 112.234 108.800 0.073 0.000 2.557 209 G HA2 -0.339 3.622 3.960 0.000 0.000 0.292 209 G HA3 -0.339 3.622 3.960 0.000 0.000 0.292 209 G C 0.654 175.578 174.900 0.040 0.000 1.162 209 G CA 0.458 45.585 45.100 0.045 0.000 0.964 209 G HN 0.442 nan 8.290 nan 0.000 0.541 210 D N 2.304 122.713 120.400 0.015 0.000 2.340 210 D HA 0.156 4.797 4.640 0.000 0.000 0.220 210 D C 1.070 177.332 176.300 -0.063 0.000 1.039 210 D CA 1.325 55.318 54.000 -0.012 0.000 0.866 210 D CB 0.181 40.976 40.800 -0.008 0.000 0.913 210 D HN 0.670 nan 8.370 nan 0.000 0.523 211 K N 0.180 120.554 120.400 -0.043 0.000 2.422 211 K HA 0.496 4.817 4.320 0.000 0.000 0.251 211 K C -0.881 175.671 176.600 -0.080 0.000 0.933 211 K CA -0.911 55.324 56.287 -0.088 0.000 0.798 211 K CB 2.705 35.163 32.500 -0.070 0.000 1.238 211 K HN -0.182 nan 8.250 nan 0.000 0.428 212 V N 3.399 123.204 119.914 -0.181 0.000 2.630 212 V HA 0.518 4.638 4.120 0.000 0.000 0.305 212 V C -0.576 175.384 176.094 -0.223 0.000 1.046 212 V CA -1.174 60.961 62.300 -0.274 0.000 0.934 212 V CB 1.255 32.775 31.823 -0.504 0.000 1.003 212 V HN 0.849 nan 8.190 nan 0.000 0.451 213 I N 6.772 127.221 120.570 -0.203 0.000 2.428 213 I HA 0.452 4.622 4.170 0.000 0.000 0.279 213 I C -0.766 175.247 176.117 -0.172 0.000 1.040 213 I CA -0.533 60.678 61.300 -0.148 0.000 1.171 213 I CB 1.251 39.200 38.000 -0.086 0.000 1.312 213 I HN 0.444 nan 8.210 nan 0.000 0.470 214 V N 7.619 127.388 119.914 -0.242 0.000 2.508 214 V HA 0.807 4.928 4.120 0.000 0.000 0.281 214 V C 0.811 176.648 176.094 -0.427 0.000 1.041 214 V CA 0.505 62.569 62.300 -0.393 0.000 1.016 214 V CB 0.094 31.579 31.823 -0.564 0.000 0.984 214 V HN 0.989 nan 8.190 nan 0.000 0.478 215 G N 0.000 108.564 108.800 -0.394 0.000 5.446 215 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 215 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 215 G CA 0.000 45.054 45.100 -0.077 0.000 0.502 215 G HN 0.000 nan 8.290 nan 0.000 0.925