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 2qud_1_A DATA FIRST_RESID -3 DATA SEQUENCE GGSMSKTIVL SVGEATRTLT EIQSTADRQI FEEKVGPLVG RLRLTASLRQ DATA SEQUENCE NGAKTAYRVN LKLDQADVVD SGXXXXXXLP KVRYTQVWSH DVTIVANSTE DATA SEQUENCE ASRKSLYDLT KSLVATSQVE DLVVNLVPLG R 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 -3 G HA2 0.000 nan 3.960 nan 0.000 0.244 -3 G HA3 0.000 3.961 3.960 0.002 0.000 0.244 -3 G C 0.000 174.897 174.900 -0.005 0.000 0.946 -3 G CA 0.000 45.097 45.100 -0.004 0.000 0.502 -2 G N -0.986 107.811 108.800 -0.004 0.000 2.712 -2 G HA2 0.394 4.356 3.960 0.002 0.000 0.683 -2 G HA3 0.394 4.356 3.960 0.002 0.000 0.683 -2 G C 0.325 175.222 174.900 -0.005 0.000 1.320 -2 G CA 0.374 45.471 45.100 -0.005 0.000 0.847 -2 G HN 2.336 nan 8.290 nan 0.000 0.553 -1 S N 0.363 116.060 115.700 -0.004 0.000 2.558 -1 S HA 0.412 4.883 4.470 0.002 0.000 0.288 -1 S C 1.292 175.889 174.600 -0.004 0.000 1.318 -1 S CA 0.657 58.855 58.200 -0.003 0.000 1.056 -1 S CB 0.461 63.660 63.200 -0.002 0.000 0.853 -1 S HN 1.724 nan 8.310 nan 0.000 0.505 0 M N 1.473 121.072 119.600 -0.001 0.000 2.184 0 M HA 0.253 4.734 4.480 0.002 0.000 0.296 0 M C 0.457 176.756 176.300 -0.001 0.000 1.165 0 M CA -0.284 55.016 55.300 -0.001 0.000 1.175 0 M CB -0.146 32.456 32.600 0.004 0.000 1.392 0 M HN 0.593 nan 8.290 nan 0.000 0.457 1 S N 0.628 116.326 115.700 -0.004 0.000 2.549 1 S HA 0.155 4.626 4.470 0.002 0.000 0.283 1 S C -0.176 174.432 174.600 0.014 0.000 1.320 1 S CA -0.360 57.834 58.200 -0.010 0.000 1.058 1 S CB 0.181 63.370 63.200 -0.018 0.000 0.882 1 S HN 0.578 nan 8.310 nan 0.000 0.498 2 K N 2.408 122.818 120.400 0.016 0.000 2.295 2 K HA 0.304 4.625 4.320 0.002 0.000 0.270 2 K C 0.433 177.135 176.600 0.170 0.000 1.011 2 K CA -0.078 56.258 56.287 0.082 0.000 0.953 2 K CB 0.705 33.264 32.500 0.098 0.000 0.956 2 K HN 0.741 nan 8.250 nan 0.000 0.477 3 T N -1.013 113.651 114.554 0.184 0.000 2.901 3 T HA 0.647 4.999 4.350 0.002 0.000 0.293 3 T C -0.758 174.004 174.700 0.104 0.000 1.084 3 T CA -0.952 61.264 62.100 0.193 0.000 1.008 3 T CB 1.045 69.969 68.868 0.092 0.000 1.170 3 T HN 0.525 nan 8.240 nan 0.000 0.509 4 I N 1.466 122.035 120.570 -0.002 0.000 2.533 4 I HA 0.642 4.814 4.170 0.002 0.000 0.290 4 I C -1.591 174.479 176.117 -0.079 0.000 1.056 4 I CA -1.191 60.034 61.300 -0.125 0.000 1.057 4 I CB 1.741 39.537 38.000 -0.340 0.000 1.240 4 I HN 0.595 nan 8.210 nan 0.000 0.423 5 V N 7.941 127.817 119.914 -0.063 0.000 2.384 5 V HA 0.408 4.529 4.120 0.002 0.000 0.287 5 V C -0.052 176.010 176.094 -0.054 0.000 1.020 5 V CA -0.572 61.702 62.300 -0.043 0.000 0.850 5 V CB 1.382 33.190 31.823 -0.026 0.000 0.987 5 V HN 0.514 nan 8.190 nan 0.000 0.436 6 L N 4.837 126.030 121.223 -0.050 0.000 2.275 6 L HA 0.592 4.933 4.340 0.002 0.000 0.288 6 L C 0.398 177.246 176.870 -0.036 0.000 1.046 6 L CA -0.152 54.657 54.840 -0.052 0.000 0.805 6 L CB 1.767 43.791 42.059 -0.058 0.000 1.193 6 L HN 0.764 nan 8.230 nan 0.000 0.426 7 S N 2.096 117.775 115.700 -0.035 0.000 2.475 7 S HA 0.675 5.147 4.470 0.002 0.000 0.298 7 S C -0.444 174.141 174.600 -0.025 0.000 1.119 7 S CA -0.766 57.419 58.200 -0.025 0.000 1.085 7 S CB 1.970 65.157 63.200 -0.021 0.000 1.028 7 S HN 0.276 nan 8.310 nan 0.000 0.489 8 V N 3.057 122.960 119.914 -0.019 0.000 2.250 8 V HA 0.702 4.824 4.120 0.002 0.000 0.268 8 V C 1.178 177.266 176.094 -0.010 0.000 1.043 8 V CA 0.226 62.517 62.300 -0.015 0.000 0.814 8 V CB -0.569 31.247 31.823 -0.012 0.000 1.072 8 V HN 1.502 nan 8.190 nan 0.000 0.451 9 G N 5.180 113.974 108.800 -0.010 0.000 2.531 9 G HA2 -0.316 3.645 3.960 0.002 0.000 0.274 9 G HA3 -0.316 3.645 3.960 0.002 0.000 0.274 9 G C 0.790 175.686 174.900 -0.008 0.000 1.159 9 G CA 0.825 45.920 45.100 -0.008 0.000 0.969 9 G HN 0.940 nan 8.290 nan 0.000 0.554 10 E N 0.918 121.115 120.200 -0.005 0.000 2.204 10 E HA 0.445 4.796 4.350 0.002 0.000 0.194 10 E C 1.579 178.176 176.600 -0.006 0.000 0.989 10 E CA 1.590 57.987 56.400 -0.005 0.000 0.824 10 E CB -0.391 29.307 29.700 -0.003 0.000 0.756 10 E HN 1.586 nan 8.360 nan 0.000 0.477 11 A N 0.874 123.691 122.820 -0.005 0.000 2.407 11 A HA 0.484 4.806 4.320 0.002 0.000 0.248 11 A C 0.346 177.925 177.584 -0.008 0.000 1.082 11 A CA 0.219 52.253 52.037 -0.005 0.000 0.785 11 A CB 0.178 19.176 19.000 -0.004 0.000 1.020 11 A HN 0.376 nan 8.150 nan 0.000 0.489 12 T N 0.123 114.673 114.554 -0.007 0.000 2.900 12 T HA 0.764 5.115 4.350 0.002 0.000 0.295 12 T C -0.805 173.891 174.700 -0.007 0.000 1.044 12 T CA -1.060 61.034 62.100 -0.010 0.000 0.995 12 T CB 1.447 70.309 68.868 -0.009 0.000 1.072 12 T HN 0.569 nan 8.240 nan 0.000 0.473 13 R N 1.919 122.413 120.500 -0.011 0.000 2.451 13 R HA 0.537 4.879 4.340 0.002 0.000 0.307 13 R C -0.923 175.373 176.300 -0.007 0.000 0.965 13 R CA -0.633 55.463 56.100 -0.007 0.000 0.865 13 R CB 1.774 32.068 30.300 -0.010 0.000 1.174 13 R HN 0.817 nan 8.270 nan 0.000 0.455 14 T N 4.385 118.941 114.554 0.004 0.000 2.758 14 T HA 0.460 4.811 4.350 0.002 0.000 0.285 14 T C 0.422 175.142 174.700 0.034 0.000 0.981 14 T CA -0.510 61.598 62.100 0.013 0.000 0.965 14 T CB 0.953 69.832 68.868 0.018 0.000 0.927 14 T HN 0.221 nan 8.240 nan 0.000 0.448 15 L N 3.459 124.709 121.223 0.045 0.000 2.289 15 L HA 0.483 4.824 4.340 0.002 0.000 0.285 15 L C 0.437 177.440 176.870 0.222 0.000 1.049 15 L CA -0.663 54.244 54.840 0.112 0.000 0.804 15 L CB 1.153 43.253 42.059 0.068 0.000 1.195 15 L HN 0.558 nan 8.230 nan 0.000 0.428 16 T N 1.744 116.427 114.554 0.214 0.000 2.797 16 T HA 0.168 4.520 4.350 0.002 0.000 0.279 16 T C -0.222 174.517 174.700 0.066 0.000 0.991 16 T CA -0.562 61.639 62.100 0.168 0.000 0.979 16 T CB 1.691 70.598 68.868 0.065 0.000 0.943 16 T HN 0.496 nan 8.240 nan 0.000 0.444 17 E N 2.441 122.562 120.200 -0.131 0.000 2.366 17 E HA 0.102 4.453 4.350 0.002 0.000 0.266 17 E C 0.752 177.182 176.600 -0.283 0.000 1.015 17 E CA -0.042 55.999 56.400 -0.598 0.000 0.906 17 E CB 0.296 29.584 29.700 -0.686 0.000 0.979 17 E HN 0.705 nan 8.360 nan 0.000 0.443 18 I N 0.974 121.390 120.570 -0.257 0.000 4.181 18 I HA 0.266 4.437 4.170 0.002 0.000 0.331 18 I C 0.291 176.331 176.117 -0.129 0.000 1.312 18 I CA -0.354 60.863 61.300 -0.138 0.000 1.146 18 I CB 0.534 38.489 38.000 -0.075 0.000 1.074 18 I HN 0.325 nan 8.210 nan 0.000 0.402 19 Q N 1.218 120.914 119.800 -0.174 0.000 2.309 19 Q HA 0.490 4.831 4.340 0.002 0.000 0.273 19 Q C -1.486 174.423 176.000 -0.152 0.000 1.040 19 Q CA -0.528 55.201 55.803 -0.123 0.000 0.834 19 Q CB 2.423 31.115 28.738 -0.076 0.000 1.345 19 Q HN 0.198 nan 8.270 nan 0.000 0.414 20 S N 2.309 117.947 115.700 -0.103 0.000 2.721 20 S HA 0.567 5.038 4.470 0.002 0.000 0.264 20 S C -0.944 173.632 174.600 -0.041 0.000 1.161 20 S CA -0.068 58.083 58.200 -0.080 0.000 1.113 20 S CB 0.787 63.933 63.200 -0.089 0.000 1.079 20 S HN 0.693 nan 8.310 nan 0.000 0.479 21 T N 1.070 115.610 114.554 -0.023 0.000 2.807 21 T HA 0.777 5.129 4.350 0.002 0.000 0.277 21 T C 1.566 176.267 174.700 0.002 0.000 1.006 21 T CA -0.222 61.872 62.100 -0.011 0.000 1.006 21 T CB 0.853 69.717 68.868 -0.007 0.000 1.274 21 T HN 0.587 nan 8.240 nan 0.000 0.569 22 A N 0.394 123.217 122.820 0.006 0.000 1.948 22 A HA -0.095 4.226 4.320 0.002 0.000 0.220 22 A C 1.839 179.435 177.584 0.020 0.000 1.177 22 A CA 2.052 54.097 52.037 0.013 0.000 0.636 22 A CB -1.059 17.948 19.000 0.012 0.000 0.815 22 A HN 0.852 nan 8.150 nan 0.000 0.449 23 D N -1.235 119.177 120.400 0.019 0.000 2.277 23 D HA 0.091 4.732 4.640 0.002 0.000 0.209 23 D C 1.052 177.372 176.300 0.033 0.000 0.970 23 D CA 0.996 55.012 54.000 0.026 0.000 0.874 23 D CB 0.159 40.972 40.800 0.022 0.000 0.982 23 D HN 0.767 nan 8.370 nan 0.000 0.504 24 R N -0.705 119.812 120.500 0.028 0.000 2.712 24 R HA 0.468 4.809 4.340 0.002 0.000 0.272 24 R C -1.371 174.945 176.300 0.025 0.000 1.032 24 R CA -0.799 55.325 56.100 0.040 0.000 0.874 24 R CB 1.233 31.561 30.300 0.046 0.000 1.256 24 R HN -0.241 nan 8.270 nan 0.000 0.468 25 Q N 0.891 120.721 119.800 0.050 0.000 2.266 25 Q HA 0.614 4.955 4.340 0.002 0.000 0.261 25 Q C -0.679 175.341 176.000 0.035 0.000 0.985 25 Q CA -0.835 54.970 55.803 0.004 0.000 0.873 25 Q CB 2.511 31.289 28.738 0.066 0.000 1.306 25 Q HN 0.415 nan 8.270 nan 0.000 0.447 26 I N 1.807 122.324 120.570 -0.088 0.000 2.498 26 I HA 0.430 4.601 4.170 0.002 0.000 0.290 26 I C -1.206 174.821 176.117 -0.150 0.000 1.032 26 I CA -0.664 60.633 61.300 -0.005 0.000 1.073 26 I CB 1.150 39.147 38.000 -0.005 0.000 1.251 26 I HN 0.444 nan 8.210 nan 0.000 0.426 27 F N 3.747 123.703 119.950 0.009 0.000 2.508 27 F HA 0.543 5.071 4.527 0.002 0.000 0.325 27 F C 0.173 175.977 175.800 0.007 0.000 1.090 27 F CA -0.653 57.350 58.000 0.005 0.000 0.945 27 F CB 1.849 40.850 39.000 0.001 0.000 1.156 27 F HN 0.396 nan 8.300 nan 0.000 0.463 28 E N 1.639 121.936 120.200 0.161 0.000 2.317 28 E HA 0.221 4.572 4.350 0.002 0.000 0.270 28 E C -1.461 175.190 176.600 0.086 0.000 0.885 28 E CA -0.732 55.728 56.400 0.099 0.000 0.760 28 E CB 1.839 31.570 29.700 0.051 0.000 1.227 28 E HN 0.717 nan 8.360 nan 0.000 0.434 29 E N 3.559 123.797 120.200 0.062 0.000 2.104 29 E HA 0.071 4.422 4.350 0.002 0.000 0.278 29 E C -0.627 175.991 176.600 0.031 0.000 1.127 29 E CA -0.136 56.291 56.400 0.044 0.000 0.897 29 E CB 0.496 30.215 29.700 0.031 0.000 1.043 29 E HN 0.291 nan 8.360 nan 0.000 0.410 30 K N 4.325 124.742 120.400 0.029 0.000 2.480 30 K HA 0.121 4.442 4.320 0.002 0.000 0.241 30 K C -0.474 176.134 176.600 0.013 0.000 1.261 30 K CA -0.189 56.109 56.287 0.019 0.000 1.193 30 K CB -0.142 32.368 32.500 0.017 0.000 1.598 30 K HN 0.309 nan 8.250 nan 0.000 0.278 31 V N -2.714 117.207 119.914 0.011 0.000 2.971 31 V HA 0.866 4.987 4.120 0.002 0.000 0.309 31 V C 0.181 176.278 176.094 0.004 0.000 1.130 31 V CA -0.342 61.962 62.300 0.007 0.000 0.964 31 V CB 1.371 33.198 31.823 0.007 0.000 1.029 31 V HN 0.671 nan 8.190 nan 0.000 0.427 32 G N 3.571 112.372 108.800 0.002 0.000 2.750 32 G HA2 -0.070 3.891 3.960 0.002 0.000 0.228 32 G HA3 -0.070 3.891 3.960 0.002 0.000 0.228 32 G C -2.450 172.449 174.900 -0.001 0.000 1.367 32 G CA -0.150 44.950 45.100 -0.001 0.000 0.871 32 G HN 1.111 nan 8.290 nan 0.000 0.560 33 P HA 0.354 nan 4.420 nan 0.000 0.272 33 P C 1.162 178.461 177.300 -0.003 0.000 1.230 33 P CA -0.530 62.568 63.100 -0.004 0.000 0.788 33 P CB 0.553 32.249 31.700 -0.006 0.000 0.949 34 L N 1.348 122.570 121.223 -0.002 0.000 2.046 34 L HA -0.086 4.255 4.340 0.002 0.000 0.208 34 L C 1.090 177.959 176.870 -0.001 0.000 1.077 34 L CA 1.368 56.208 54.840 -0.000 0.000 0.747 34 L CB -0.561 41.498 42.059 -0.000 0.000 0.896 34 L HN 0.141 nan 8.230 nan 0.000 0.432 35 V N 0.635 120.547 119.914 -0.004 0.000 2.529 35 V HA 0.323 4.444 4.120 0.002 0.000 0.292 35 V C 1.292 177.378 176.094 -0.012 0.000 1.028 35 V CA 0.879 63.174 62.300 -0.007 0.000 1.074 35 V CB 0.114 31.931 31.823 -0.010 0.000 0.958 35 V HN 0.645 nan 8.190 nan 0.000 0.481 36 G N 4.486 113.278 108.800 -0.012 0.000 2.175 36 G HA2 -0.228 3.733 3.960 0.002 0.000 0.244 36 G HA3 -0.228 3.733 3.960 0.002 0.000 0.244 36 G C 0.311 175.206 174.900 -0.009 0.000 0.982 36 G CA -0.082 45.006 45.100 -0.021 0.000 0.641 36 G HN 0.633 nan 8.290 nan 0.000 0.527 37 R N -0.206 120.295 120.500 0.002 0.000 2.570 37 R HA 0.370 4.711 4.340 0.002 0.000 0.277 37 R C 0.740 177.052 176.300 0.021 0.000 1.039 37 R CA -0.549 55.558 56.100 0.011 0.000 1.065 37 R CB 0.535 30.844 30.300 0.016 0.000 0.964 37 R HN 0.284 nan 8.270 nan 0.000 0.428 38 L N 3.368 124.605 121.223 0.024 0.000 2.540 38 L HA -0.019 4.322 4.340 0.002 0.000 0.276 38 L C -0.089 176.812 176.870 0.051 0.000 1.212 38 L CA 1.333 56.194 54.840 0.036 0.000 0.893 38 L CB 0.126 42.203 42.059 0.031 0.000 1.138 38 L HN 0.506 nan 8.230 nan 0.000 0.491 39 R N 4.564 125.101 120.500 0.062 0.000 2.744 39 R HA 0.668 5.010 4.340 0.002 0.000 0.279 39 R C -1.732 174.626 176.300 0.096 0.000 0.977 39 R CA -1.133 55.017 56.100 0.083 0.000 0.906 39 R CB 1.997 32.341 30.300 0.074 0.000 1.197 39 R HN 0.520 nan 8.270 nan 0.000 0.463 40 L N 1.096 122.399 121.223 0.134 0.000 2.376 40 L HA 0.459 4.801 4.340 0.002 0.000 0.275 40 L C -1.080 175.910 176.870 0.200 0.000 0.987 40 L CA 0.072 54.990 54.840 0.130 0.000 0.828 40 L CB 2.277 44.368 42.059 0.054 0.000 1.249 40 L HN 0.543 nan 8.230 nan 0.000 0.409 41 T N 4.158 118.804 114.554 0.154 0.000 2.824 41 T HA 0.896 5.247 4.350 0.002 0.000 0.280 41 T C -0.578 174.211 174.700 0.148 0.000 0.995 41 T CA -0.311 61.882 62.100 0.154 0.000 1.009 41 T CB 1.527 70.460 68.868 0.109 0.000 0.955 41 T HN 0.816 nan 8.240 nan 0.000 0.452 42 A N 2.362 125.280 122.820 0.163 0.000 2.422 42 A HA 0.847 5.168 4.320 0.002 0.000 0.302 42 A C -0.265 177.386 177.584 0.112 0.000 1.041 42 A CA -0.825 51.293 52.037 0.135 0.000 0.708 42 A CB 1.380 20.473 19.000 0.154 0.000 1.257 42 A HN 0.918 nan 8.150 nan 0.000 0.414 43 S N 0.862 116.617 115.700 0.091 0.000 2.588 43 S HA 0.822 5.293 4.470 0.002 0.000 0.275 43 S C -1.393 173.254 174.600 0.078 0.000 1.130 43 S CA -0.682 57.565 58.200 0.079 0.000 0.855 43 S CB 1.684 64.927 63.200 0.071 0.000 1.116 43 S HN 1.827 nan 8.310 nan 0.000 0.472 44 L N 1.475 122.745 121.223 0.079 0.000 2.482 44 L HA 0.675 5.016 4.340 0.002 0.000 0.269 44 L C -1.130 175.809 176.870 0.114 0.000 0.967 44 L CA -0.291 54.606 54.840 0.094 0.000 0.851 44 L CB 1.639 43.740 42.059 0.071 0.000 1.242 44 L HN 0.874 nan 8.230 nan 0.000 0.404 45 R N 3.425 124.006 120.500 0.136 0.000 2.854 45 R HA 0.565 4.906 4.340 0.002 0.000 0.271 45 R C -1.020 175.357 176.300 0.128 0.000 0.996 45 R CA -0.869 55.297 56.100 0.110 0.000 0.961 45 R CB 2.076 32.415 30.300 0.065 0.000 1.182 45 R HN 0.659 nan 8.270 nan 0.000 0.479 46 Q N 1.486 121.303 119.800 0.027 0.000 2.230 46 Q HA 0.161 4.503 4.340 0.002 0.000 0.248 46 Q C 0.132 176.065 176.000 -0.112 0.000 0.915 46 Q CA -0.856 54.842 55.803 -0.175 0.000 0.900 46 Q CB 1.314 29.915 28.738 -0.227 0.000 1.229 46 Q HN 0.515 nan 8.270 nan 0.000 0.439 47 N N 0.175 118.786 118.700 -0.148 0.000 2.326 47 N HA -0.024 4.718 4.740 0.002 0.000 0.239 47 N C 0.933 176.395 175.510 -0.079 0.000 1.301 47 N CA 0.475 53.474 53.050 -0.086 0.000 0.909 47 N CB 0.195 38.638 38.487 -0.074 0.000 1.156 47 N HN 0.658 nan 8.380 nan 0.000 0.462 48 G N -0.678 108.093 108.800 -0.049 0.000 2.440 48 G HA2 -0.199 3.762 3.960 0.002 0.000 0.218 48 G HA3 -0.199 3.762 3.960 0.002 0.000 0.218 48 G C 1.302 176.174 174.900 -0.046 0.000 1.154 48 G CA 1.282 46.358 45.100 -0.039 0.000 0.767 48 G HN 0.843 nan 8.290 nan 0.000 0.552 49 A N -0.007 122.782 122.820 -0.050 0.000 2.168 49 A HA 0.240 4.561 4.320 0.002 0.000 0.215 49 A C 1.416 178.959 177.584 -0.067 0.000 1.152 49 A CA 1.334 53.342 52.037 -0.048 0.000 0.716 49 A CB -0.288 18.688 19.000 -0.040 0.000 0.794 49 A HN 0.448 nan 8.150 nan 0.000 0.465 50 K N -1.368 118.969 120.400 -0.105 0.000 3.117 50 K HA -0.155 4.166 4.320 0.002 0.000 0.269 50 K C 0.615 177.124 176.600 -0.152 0.000 1.098 50 K CA 0.968 57.164 56.287 -0.152 0.000 0.785 50 K CB -2.546 29.896 32.500 -0.097 0.000 1.242 50 K HN 0.764 nan 8.250 nan 0.000 0.491 51 T N -3.346 111.123 114.554 -0.142 0.000 3.010 51 T HA 0.569 4.920 4.350 0.002 0.000 0.257 51 T C 0.436 175.071 174.700 -0.109 0.000 1.020 51 T CA 0.232 62.275 62.100 -0.096 0.000 0.938 51 T CB 0.762 69.600 68.868 -0.051 0.000 1.049 51 T HN 0.449 nan 8.240 nan 0.000 0.522 52 A N 0.121 122.817 122.820 -0.207 0.000 2.609 52 A HA 0.739 5.060 4.320 0.002 0.000 0.291 52 A C -2.115 175.262 177.584 -0.345 0.000 1.096 52 A CA -1.129 50.822 52.037 -0.142 0.000 0.684 52 A CB 0.972 19.952 19.000 -0.034 0.000 1.282 52 A HN 0.298 nan 8.150 nan 0.000 0.412 53 Y N 0.221 120.532 120.300 0.019 0.000 2.485 53 Y HA 0.725 5.276 4.550 0.001 0.000 0.345 53 Y C 0.432 176.348 175.900 0.026 0.000 0.998 53 Y CA -0.793 57.320 58.100 0.021 0.000 1.059 53 Y CB 1.835 40.306 38.460 0.018 0.000 1.234 53 Y HN 0.509 nan 8.280 nan 0.000 0.461 54 R N 1.909 122.514 120.500 0.175 0.000 2.409 54 R HA 0.498 4.839 4.340 0.002 0.000 0.313 54 R C -1.598 174.775 176.300 0.121 0.000 0.953 54 R CA -0.816 55.355 56.100 0.119 0.000 0.849 54 R CB 1.719 32.065 30.300 0.077 0.000 1.171 54 R HN 0.457 nan 8.270 nan 0.000 0.458 55 V N 3.952 123.932 119.914 0.110 0.000 2.407 55 V HA 0.303 4.425 4.120 0.002 0.000 0.278 55 V C -0.055 176.100 176.094 0.100 0.000 1.037 55 V CA -0.715 61.641 62.300 0.093 0.000 0.900 55 V CB 1.452 33.318 31.823 0.073 0.000 0.983 55 V HN 0.632 nan 8.190 nan 0.000 0.459 56 N N 4.723 123.482 118.700 0.098 0.000 2.372 56 N HA 0.728 5.469 4.740 0.002 0.000 0.285 56 N C -1.296 174.285 175.510 0.118 0.000 1.008 56 N CA -0.506 52.612 53.050 0.114 0.000 0.880 56 N CB 1.883 40.428 38.487 0.097 0.000 1.239 56 N HN 0.537 nan 8.380 nan 0.000 0.484 57 L N 1.491 122.812 121.223 0.162 0.000 2.386 57 L HA 0.552 4.893 4.340 0.002 0.000 0.271 57 L C -0.377 176.626 176.870 0.222 0.000 0.993 57 L CA -0.768 54.167 54.840 0.158 0.000 0.819 57 L CB 2.052 44.170 42.059 0.098 0.000 1.294 57 L HN 0.394 nan 8.230 nan 0.000 0.414 58 K N 3.542 124.044 120.400 0.170 0.000 2.579 58 K HA 0.436 4.758 4.320 0.002 0.000 0.250 58 K C -1.714 174.974 176.600 0.147 0.000 0.952 58 K CA -0.698 55.687 56.287 0.165 0.000 0.857 58 K CB 1.721 34.295 32.500 0.123 0.000 1.123 58 K HN 0.400 nan 8.250 nan 0.000 0.433 59 L N 4.425 125.749 121.223 0.168 0.000 2.260 59 L HA 0.368 4.709 4.340 0.002 0.000 0.289 59 L C -1.153 175.797 176.870 0.133 0.000 1.057 59 L CA 0.180 55.099 54.840 0.131 0.000 0.811 59 L CB 0.942 43.072 42.059 0.119 0.000 1.184 59 L HN 0.564 nan 8.230 nan 0.000 0.429 60 D N 4.871 125.333 120.400 0.103 0.000 2.349 60 D HA 0.219 4.860 4.640 0.002 0.000 0.232 60 D C -0.754 175.593 176.300 0.079 0.000 1.071 60 D CA 0.027 54.082 54.000 0.092 0.000 0.832 60 D CB 1.603 42.449 40.800 0.076 0.000 1.086 60 D HN 0.517 nan 8.370 nan 0.000 0.504 61 Q N 1.758 121.610 119.800 0.086 0.000 2.413 61 Q HA 0.554 4.895 4.340 0.002 0.000 0.258 61 Q C -1.138 174.890 176.000 0.046 0.000 1.037 61 Q CA -0.769 55.074 55.803 0.067 0.000 0.764 61 Q CB 1.171 29.960 28.738 0.085 0.000 1.217 61 Q HN 0.510 nan 8.270 nan 0.000 0.490 62 A N 3.589 126.412 122.820 0.005 0.000 2.340 62 A HA 0.300 4.621 4.320 0.002 0.000 0.268 62 A C -0.677 176.826 177.584 -0.136 0.000 1.100 62 A CA -0.325 51.681 52.037 -0.051 0.000 0.803 62 A CB 0.778 19.753 19.000 -0.041 0.000 1.043 62 A HN 0.837 nan 8.150 nan 0.000 0.488 63 D N 0.473 120.678 120.400 -0.325 0.000 2.308 63 D HA 0.507 5.148 4.640 0.002 0.000 0.242 63 D C -0.988 175.113 176.300 -0.331 0.000 1.059 63 D CA -0.050 53.682 54.000 -0.447 0.000 0.830 63 D CB 1.436 41.584 40.800 -1.087 0.000 1.161 63 D HN 0.227 nan 8.370 nan 0.000 0.494 64 V N 4.139 123.938 119.914 -0.192 0.000 2.459 64 V HA 0.273 4.394 4.120 0.002 0.000 0.295 64 V C 0.088 176.128 176.094 -0.090 0.000 1.029 64 V CA -0.995 61.234 62.300 -0.119 0.000 0.874 64 V CB 1.838 33.618 31.823 -0.072 0.000 0.985 64 V HN 0.429 nan 8.190 nan 0.000 0.438 65 V N 4.375 124.249 119.914 -0.066 0.000 2.617 65 V HA -0.038 4.083 4.120 0.002 0.000 0.304 65 V C 1.231 177.309 176.094 -0.025 0.000 1.040 65 V CA 0.357 62.635 62.300 -0.036 0.000 1.149 65 V CB 0.251 32.061 31.823 -0.020 0.000 0.914 65 V HN 0.967 nan 8.190 nan 0.000 0.487 66 D N 2.294 122.684 120.400 -0.016 0.000 2.092 66 D HA -0.085 4.557 4.640 0.002 0.000 0.193 66 D C 1.316 177.612 176.300 -0.008 0.000 0.994 66 D CA 1.817 55.811 54.000 -0.010 0.000 0.828 66 D CB -0.062 40.736 40.800 -0.003 0.000 0.963 66 D HN 0.761 nan 8.370 nan 0.000 0.450 67 S N -1.159 114.538 115.700 -0.005 0.000 2.690 67 S HA 0.634 5.105 4.470 0.002 0.000 0.291 67 S C 0.660 175.258 174.600 -0.004 0.000 1.138 67 S CA -0.201 57.997 58.200 -0.003 0.000 1.013 67 S CB 1.991 65.191 63.200 0.000 0.000 1.053 67 S HN 0.525 nan 8.310 nan 0.000 0.539 76 P HA 0.160 nan 4.420 nan 0.000 0.263 76 P C -1.286 176.005 177.300 -0.015 0.000 1.195 76 P CA 0.099 63.190 63.100 -0.014 0.000 0.762 76 P CB 0.843 32.534 31.700 -0.014 0.000 0.799 77 K N 2.079 122.467 120.400 -0.021 0.000 2.501 77 K HA 0.363 4.684 4.320 0.002 0.000 0.252 77 K C -1.167 175.411 176.600 -0.036 0.000 0.934 77 K CA -0.913 55.362 56.287 -0.020 0.000 0.797 77 K CB 2.064 34.556 32.500 -0.013 0.000 1.270 77 K HN 0.071 nan 8.250 nan 0.000 0.431 78 V N 5.425 125.318 119.914 -0.035 0.000 2.470 78 V HA 0.119 4.240 4.120 0.002 0.000 0.276 78 V C 1.533 177.595 176.094 -0.052 0.000 1.040 78 V CA 0.070 62.335 62.300 -0.058 0.000 1.008 78 V CB 0.990 32.791 31.823 -0.037 0.000 0.990 78 V HN 0.826 nan 8.190 nan 0.000 0.477 79 R N 3.817 124.253 120.500 -0.108 0.000 2.057 79 R HA 0.061 4.402 4.340 0.002 0.000 0.224 79 R C -0.024 176.304 176.300 0.046 0.000 1.136 79 R CA 1.105 57.172 56.100 -0.054 0.000 0.968 79 R CB 0.326 30.555 30.300 -0.117 0.000 0.863 79 R HN 0.810 nan 8.270 nan 0.000 0.433 80 Y N -3.641 116.666 120.300 0.013 0.000 2.656 80 Y HA 0.503 5.054 4.550 0.002 0.000 0.334 80 Y C -1.468 174.442 175.900 0.018 0.000 1.179 80 Y CA -1.284 56.824 58.100 0.013 0.000 1.050 80 Y CB 1.215 39.681 38.460 0.011 0.000 1.308 80 Y HN -0.276 nan 8.280 nan 0.000 0.456 81 T N 2.347 117.049 114.554 0.246 0.000 2.881 81 T HA 0.452 4.804 4.350 0.002 0.000 0.290 81 T C -1.018 173.805 174.700 0.205 0.000 1.000 81 T CA -0.838 61.359 62.100 0.162 0.000 0.978 81 T CB 1.603 70.523 68.868 0.087 0.000 0.997 81 T HN 0.634 nan 8.240 nan 0.000 0.443 82 Q N 1.409 121.329 119.800 0.199 0.000 2.301 82 Q HA 0.809 5.150 4.340 0.002 0.000 0.267 82 Q C -1.066 175.012 176.000 0.129 0.000 1.035 82 Q CA -1.059 54.835 55.803 0.152 0.000 0.856 82 Q CB 2.543 31.384 28.738 0.172 0.000 1.337 82 Q HN 0.395 nan 8.270 nan 0.000 0.450 83 V N 1.094 121.074 119.914 0.110 0.000 2.760 83 V HA 0.428 4.550 4.120 0.002 0.000 0.309 83 V C -1.471 174.724 176.094 0.169 0.000 1.077 83 V CA -0.914 61.462 62.300 0.126 0.000 0.910 83 V CB 2.267 34.139 31.823 0.082 0.000 1.008 83 V HN 0.730 nan 8.190 nan 0.000 0.424 84 W N 3.636 124.938 121.300 0.003 0.000 2.463 84 W HA 0.683 5.344 4.660 0.002 0.000 0.316 84 W C -0.573 175.899 176.519 -0.079 0.000 1.004 84 W CA -0.703 56.610 57.345 -0.053 0.000 1.309 84 W CB 1.844 31.282 29.460 -0.036 0.000 1.288 84 W HN 0.543 nan 8.180 nan 0.000 0.423 85 S N 4.660 120.487 115.700 0.211 0.000 2.549 85 S HA 0.567 5.038 4.470 0.002 0.000 0.297 85 S C -0.640 173.944 174.600 -0.026 0.000 1.115 85 S CA -0.370 57.912 58.200 0.137 0.000 1.059 85 S CB 1.583 64.834 63.200 0.085 0.000 1.046 85 S HN 0.327 nan 8.310 nan 0.000 0.506 86 H N 1.329 120.514 119.070 0.192 0.000 2.538 86 H HA 0.412 4.969 4.556 0.002 0.000 0.353 86 H C -1.210 174.181 175.328 0.105 0.000 1.109 86 H CA -0.606 55.535 56.048 0.156 0.000 1.192 86 H CB 1.834 31.668 29.762 0.120 0.000 1.555 86 H HN 0.477 nan 8.280 nan 0.000 0.518 87 D N 2.946 123.459 120.400 0.188 0.000 2.542 87 D HA 0.253 4.894 4.640 0.002 0.000 0.252 87 D C -1.113 175.262 176.300 0.125 0.000 1.222 87 D CA -0.486 53.592 54.000 0.131 0.000 0.895 87 D CB 1.666 42.518 40.800 0.087 0.000 1.207 87 D HN 0.186 nan 8.370 nan 0.000 0.558 88 V N 2.949 122.936 119.914 0.120 0.000 2.448 88 V HA 0.474 4.596 4.120 0.002 0.000 0.295 88 V C 0.408 176.560 176.094 0.098 0.000 1.025 88 V CA -0.651 61.714 62.300 0.109 0.000 0.859 88 V CB 1.830 33.718 31.823 0.108 0.000 0.988 88 V HN 0.504 nan 8.190 nan 0.000 0.431 89 T N 6.393 121.000 114.554 0.088 0.000 2.756 89 T HA 0.655 5.006 4.350 0.002 0.000 0.290 89 T C -0.289 174.467 174.700 0.092 0.000 0.985 89 T CA 0.014 62.165 62.100 0.085 0.000 0.955 89 T CB 0.437 69.343 68.868 0.063 0.000 0.930 89 T HN 0.422 nan 8.240 nan 0.000 0.451 90 I N 3.561 124.205 120.570 0.124 0.000 2.382 90 I HA 0.360 4.531 4.170 0.002 0.000 0.286 90 I C -0.095 176.126 176.117 0.173 0.000 1.002 90 I CA -0.958 60.423 61.300 0.136 0.000 1.135 90 I CB 1.721 39.803 38.000 0.136 0.000 1.288 90 I HN 0.265 nan 8.210 nan 0.000 0.448 91 V N 5.753 125.740 119.914 0.122 0.000 2.546 91 V HA 0.221 4.342 4.120 0.002 0.000 0.284 91 V C 1.230 177.408 176.094 0.140 0.000 1.050 91 V CA -0.015 62.347 62.300 0.104 0.000 0.981 91 V CB 1.456 33.316 31.823 0.061 0.000 0.990 91 V HN 0.963 nan 8.190 nan 0.000 0.474 92 A N 3.726 126.628 122.820 0.136 0.000 2.015 92 A HA -0.075 4.246 4.320 0.002 0.000 0.219 92 A C 1.542 179.195 177.584 0.115 0.000 1.163 92 A CA 1.232 53.384 52.037 0.191 0.000 0.646 92 A CB -0.347 18.724 19.000 0.120 0.000 0.806 92 A HN 0.788 nan 8.150 nan 0.000 0.448 93 N N 0.564 119.306 118.700 0.070 0.000 2.314 93 N HA 0.036 4.777 4.740 0.002 0.000 0.200 93 N C 0.365 175.901 175.510 0.043 0.000 1.135 93 N CA 0.658 53.737 53.050 0.048 0.000 0.835 93 N CB 0.014 38.520 38.487 0.033 0.000 0.989 93 N HN 0.570 nan 8.380 nan 0.000 0.478 94 S N -0.191 115.540 115.700 0.052 0.000 2.593 94 S HA 0.228 4.699 4.470 0.002 0.000 0.269 94 S C 0.734 175.353 174.600 0.031 0.000 1.334 94 S CA -0.707 57.517 58.200 0.041 0.000 1.015 94 S CB 0.809 64.039 63.200 0.049 0.000 0.912 94 S HN 0.296 nan 8.310 nan 0.000 0.541 95 T N -1.523 113.046 114.554 0.025 0.000 2.904 95 T HA 0.278 4.629 4.350 0.002 0.000 0.290 95 T C 0.926 175.635 174.700 0.015 0.000 1.018 95 T CA -0.385 61.726 62.100 0.018 0.000 1.075 95 T CB 0.964 69.841 68.868 0.016 0.000 0.986 95 T HN 0.845 nan 8.240 nan 0.000 0.523 96 E N 1.552 121.756 120.200 0.007 0.000 2.085 96 E HA -0.205 4.146 4.350 0.002 0.000 0.194 96 E C 2.285 178.889 176.600 0.008 0.000 0.994 96 E CA 1.330 57.730 56.400 -0.000 0.000 0.801 96 E CB -0.595 29.100 29.700 -0.009 0.000 0.743 96 E HN 0.858 nan 8.360 nan 0.000 0.453 97 A N 0.774 123.601 122.820 0.012 0.000 1.940 97 A HA -0.230 4.091 4.320 0.002 0.000 0.219 97 A C 2.348 179.948 177.584 0.027 0.000 1.176 97 A CA 2.205 54.253 52.037 0.018 0.000 0.631 97 A CB -0.806 18.203 19.000 0.015 0.000 0.814 97 A HN 0.490 nan 8.150 nan 0.000 0.446 98 S N -0.174 115.542 115.700 0.026 0.000 2.383 98 S HA -0.154 4.317 4.470 0.002 0.000 0.227 98 S C 2.017 176.643 174.600 0.043 0.000 1.026 98 S CA 1.060 59.280 58.200 0.033 0.000 0.981 98 S CB -0.444 62.774 63.200 0.031 0.000 0.818 98 S HN 0.629 nan 8.310 nan 0.000 0.472 99 R N 1.304 121.828 120.500 0.039 0.000 2.066 99 R HA 0.026 4.367 4.340 0.002 0.000 0.232 99 R C 2.473 178.818 176.300 0.074 0.000 1.131 99 R CA 1.476 57.604 56.100 0.047 0.000 0.955 99 R CB -0.370 29.942 30.300 0.021 0.000 0.851 99 R HN 0.349 nan 8.270 nan 0.000 0.432 100 K N 1.328 121.763 120.400 0.058 0.000 2.063 100 K HA -0.149 4.172 4.320 0.002 0.000 0.208 100 K C 2.077 178.757 176.600 0.132 0.000 1.048 100 K CA 2.265 58.606 56.287 0.091 0.000 0.928 100 K CB -0.363 32.166 32.500 0.048 0.000 0.713 100 K HN 0.205 nan 8.250 nan 0.000 0.442 101 S N 0.228 115.977 115.700 0.081 0.000 2.355 101 S HA -0.148 4.323 4.470 0.002 0.000 0.222 101 S C 2.004 176.641 174.600 0.060 0.000 1.031 101 S CA 1.089 59.326 58.200 0.062 0.000 0.993 101 S CB -0.781 62.443 63.200 0.040 0.000 0.859 101 S HN 0.295 nan 8.310 nan 0.000 0.453 102 L N 0.696 121.962 121.223 0.072 0.000 2.012 102 L HA -0.070 4.272 4.340 0.002 0.000 0.210 102 L C 2.361 179.271 176.870 0.066 0.000 1.073 102 L CA 2.069 56.948 54.840 0.065 0.000 0.748 102 L CB -1.181 40.923 42.059 0.075 0.000 0.891 102 L HN 0.444 nan 8.230 nan 0.000 0.431 103 Y N 0.467 120.770 120.300 0.005 0.000 2.097 103 Y HA -0.306 4.245 4.550 0.002 0.000 0.282 103 Y C 2.314 178.211 175.900 -0.006 0.000 1.152 103 Y CA 2.247 60.343 58.100 -0.006 0.000 1.136 103 Y CB -0.544 37.904 38.460 -0.020 0.000 0.975 103 Y HN 0.324 nan 8.280 nan 0.000 0.498 104 D N 0.234 120.583 120.400 -0.084 0.000 2.123 104 D HA -0.196 4.445 4.640 0.002 0.000 0.196 104 D C 2.321 178.525 176.300 -0.160 0.000 0.992 104 D CA 1.798 55.716 54.000 -0.137 0.000 0.833 104 D CB -0.486 40.331 40.800 0.029 0.000 0.954 104 D HN 0.429 nan 8.370 nan 0.000 0.455 105 L N 0.390 121.561 121.223 -0.087 0.000 2.093 105 L HA -0.137 4.204 4.340 0.002 0.000 0.208 105 L C 2.473 179.293 176.870 -0.084 0.000 1.085 105 L CA 1.087 55.890 54.840 -0.062 0.000 0.755 105 L CB -0.496 41.551 42.059 -0.020 0.000 0.904 105 L HN 0.015 nan 8.230 nan 0.000 0.435 106 T N -0.750 113.733 114.554 -0.118 0.000 2.812 106 T HA -0.199 4.152 4.350 0.002 0.000 0.264 106 T C 1.903 176.507 174.700 -0.159 0.000 1.042 106 T CA 1.193 63.235 62.100 -0.096 0.000 1.140 106 T CB -0.063 68.767 68.868 -0.064 0.000 0.870 106 T HN 0.241 nan 8.240 nan 0.000 0.445 107 K N 1.047 121.245 120.400 -0.336 0.000 2.044 107 K HA -0.144 4.177 4.320 0.002 0.000 0.210 107 K C 2.468 178.969 176.600 -0.164 0.000 1.049 107 K CA 1.700 57.794 56.287 -0.322 0.000 0.927 107 K CB -0.212 31.981 32.500 -0.511 0.000 0.713 107 K HN 0.180 nan 8.250 nan 0.000 0.443 108 S N 1.264 116.885 115.700 -0.132 0.000 2.356 108 S HA -0.160 4.312 4.470 0.002 0.000 0.223 108 S C 1.785 176.363 174.600 -0.036 0.000 1.032 108 S CA 1.262 59.421 58.200 -0.068 0.000 1.005 108 S CB -0.398 62.771 63.200 -0.052 0.000 0.867 108 S HN 0.321 nan 8.310 nan 0.000 0.449 109 L N 2.183 123.391 121.223 -0.026 0.000 1.990 109 L HA -0.095 4.246 4.340 0.002 0.000 0.213 109 L C 2.217 179.111 176.870 0.040 0.000 1.072 109 L CA 1.742 56.589 54.840 0.012 0.000 0.755 109 L CB -0.882 41.193 42.059 0.026 0.000 0.889 109 L HN 0.153 nan 8.230 nan 0.000 0.432 110 V N 0.137 120.075 119.914 0.040 0.000 2.392 110 V HA -0.287 3.834 4.120 0.002 0.000 0.249 110 V C 2.736 178.850 176.094 0.033 0.000 1.059 110 V CA 1.638 63.980 62.300 0.070 0.000 1.051 110 V CB -1.402 30.421 31.823 0.000 0.000 0.658 110 V HN 0.635 nan 8.190 nan 0.000 0.455 111 A N 0.156 122.971 122.820 -0.009 0.000 2.121 111 A HA -0.055 4.266 4.320 0.002 0.000 0.218 111 A C 1.548 179.136 177.584 0.008 0.000 1.154 111 A CA 1.142 53.172 52.037 -0.012 0.000 0.679 111 A CB -0.864 18.117 19.000 -0.031 0.000 0.795 111 A HN 0.644 nan 8.150 nan 0.000 0.458 112 T N -1.149 113.416 114.554 0.019 0.000 2.940 112 T HA 0.234 4.585 4.350 0.002 0.000 0.309 112 T C 1.226 175.944 174.700 0.030 0.000 1.056 112 T CA 0.270 62.382 62.100 0.021 0.000 1.137 112 T CB 1.006 69.887 68.868 0.022 0.000 0.976 112 T HN 0.577 nan 8.240 nan 0.000 0.547 113 S N 2.135 117.848 115.700 0.021 0.000 2.419 113 S HA -0.210 4.261 4.470 0.002 0.000 0.233 113 S C 1.880 176.496 174.600 0.026 0.000 1.016 113 S CA 0.835 59.049 58.200 0.023 0.000 0.974 113 S CB -0.629 62.580 63.200 0.015 0.000 0.786 113 S HN 0.818 nan 8.310 nan 0.000 0.492 114 Q N 0.882 120.696 119.800 0.022 0.000 2.050 114 Q HA -0.096 4.245 4.340 0.002 0.000 0.202 114 Q C 2.633 178.650 176.000 0.028 0.000 0.980 114 Q CA 1.976 57.791 55.803 0.020 0.000 0.840 114 Q CB -0.713 28.033 28.738 0.014 0.000 0.898 114 Q HN 0.747 nan 8.270 nan 0.000 0.424 115 V N -1.520 118.422 119.914 0.047 0.000 2.515 115 V HA -0.211 3.911 4.120 0.002 0.000 0.250 115 V C 1.970 178.118 176.094 0.090 0.000 1.058 115 V CA 2.037 64.380 62.300 0.070 0.000 1.064 115 V CB -0.685 31.211 31.823 0.122 0.000 0.675 115 V HN 0.310 nan 8.190 nan 0.000 0.461 116 E N 0.631 120.884 120.200 0.089 0.000 2.058 116 E HA -0.334 4.017 4.350 0.002 0.000 0.194 116 E C 1.964 178.597 176.600 0.055 0.000 0.997 116 E CA 1.924 58.376 56.400 0.087 0.000 0.801 116 E CB -0.226 29.512 29.700 0.063 0.000 0.746 116 E HN 0.681 nan 8.360 nan 0.000 0.450 117 D N -0.290 120.130 120.400 0.034 0.000 2.224 117 D HA -0.122 4.519 4.640 0.002 0.000 0.205 117 D C 1.912 178.214 176.300 0.003 0.000 0.965 117 D CA 0.304 54.314 54.000 0.017 0.000 0.852 117 D CB -0.025 40.782 40.800 0.011 0.000 0.947 117 D HN 0.182 nan 8.370 nan 0.000 0.494 118 L N -0.116 121.107 121.223 -0.001 0.000 2.017 118 L HA -0.103 4.239 4.340 0.002 0.000 0.208 118 L C 2.165 179.007 176.870 -0.046 0.000 1.073 118 L CA 1.481 56.304 54.840 -0.028 0.000 0.745 118 L CB -0.614 41.422 42.059 -0.039 0.000 0.894 118 L HN -0.071 nan 8.230 nan 0.000 0.432 119 V N -1.286 118.607 119.914 -0.035 0.000 2.453 119 V HA -0.188 3.934 4.120 0.002 0.000 0.247 119 V C 2.376 178.464 176.094 -0.010 0.000 1.048 119 V CA 1.471 63.742 62.300 -0.049 0.000 1.049 119 V CB -0.161 31.657 31.823 -0.009 0.000 0.672 119 V HN 0.346 nan 8.190 nan 0.000 0.457 120 V N 0.103 120.027 119.914 0.016 0.000 2.535 120 V HA 0.010 4.131 4.120 0.002 0.000 0.246 120 V C 1.555 177.649 176.094 -0.001 0.000 1.045 120 V CA 1.487 63.798 62.300 0.018 0.000 1.058 120 V CB -0.391 31.452 31.823 0.033 0.000 0.689 120 V HN 0.561 nan 8.190 nan 0.000 0.461 121 N N -0.565 118.131 118.700 -0.006 0.000 2.170 121 N HA 0.298 5.040 4.740 0.002 0.000 0.222 121 N C 0.584 176.081 175.510 -0.022 0.000 1.218 121 N CA 0.001 53.043 53.050 -0.012 0.000 0.889 121 N CB 1.321 39.804 38.487 -0.005 0.000 1.083 121 N HN 0.275 nan 8.380 nan 0.000 0.520 122 L N 0.074 121.278 121.223 -0.031 0.000 4.001 122 L HA -0.195 4.147 4.340 0.002 0.000 0.413 122 L C -0.526 176.325 176.870 -0.032 0.000 1.185 122 L CA 0.184 55.000 54.840 -0.040 0.000 0.963 122 L CB -2.091 39.942 42.059 -0.043 0.000 1.976 122 L HN -0.120 nan 8.230 nan 0.000 0.939 123 V N 0.661 120.561 119.914 -0.024 0.000 2.455 123 V HA 0.246 4.367 4.120 0.002 0.000 0.273 123 V C -1.396 174.685 176.094 -0.021 0.000 1.045 123 V CA -1.043 61.246 62.300 -0.019 0.000 0.976 123 V CB 0.930 32.747 31.823 -0.011 0.000 0.993 123 V HN -0.025 nan 8.190 nan 0.000 0.475 124 P HA 0.143 nan 4.420 nan 0.000 0.269 124 P C -0.078 177.213 177.300 -0.015 0.000 1.215 124 P CA -0.210 62.877 63.100 -0.022 0.000 0.780 124 P CB 0.466 32.154 31.700 -0.020 0.000 0.898 125 L N 1.284 122.498 121.223 -0.015 0.000 2.473 125 L HA 0.450 4.791 4.340 0.002 0.000 0.268 125 L C 1.066 177.932 176.870 -0.007 0.000 1.215 125 L CA 0.453 55.288 54.840 -0.008 0.000 0.823 125 L CB -0.633 41.421 42.059 -0.007 0.000 1.099 125 L HN 0.700 nan 8.230 nan 0.000 0.483 126 G N 1.434 110.233 108.800 -0.003 0.000 3.367 126 G HA2 -0.045 3.916 3.960 0.002 0.000 0.686 126 G HA3 -0.045 3.916 3.960 0.002 0.000 0.686 126 G C -1.058 173.841 174.900 -0.002 0.000 1.146 126 G CA -0.942 44.157 45.100 -0.002 0.000 0.913 126 G HN 0.438 nan 8.290 nan 0.000 0.554 127 R N 0.000 120.500 120.500 -0.001 0.000 2.786 127 R HA 0.000 4.341 4.340 0.002 0.000 0.208 127 R CA 0.000 56.100 56.100 -0.001 0.000 0.921 127 R CB 0.000 30.300 30.300 0.001 0.000 0.687 127 R HN 0.000 nan 8.270 nan 0.000 0.535