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 3cdh_1_B DATA FIRST_RESID 7 DATA SEQUENCE DTFVSGYLLY LLAASSEEAS AQFHDHIRAQ GLRVPEWRVL ACLVDNDAXX DATA SEQUENCE ITRLAKLSLX EQSRXTRIVD QXDARGLVTR VADAXXXXRV RVRLTDDGRA DATA SEQUENCE LAESLVASAR AHETRLLSAL ADTDAARIKG VLRTLLDVLD 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 7 D HA 0.000 nan 4.640 nan 0.000 0.175 7 D C 0.000 176.313 176.300 0.022 0.000 2.045 7 D CA 0.000 54.009 54.000 0.014 0.000 0.868 7 D CB 0.000 40.804 40.800 0.007 0.000 0.688 8 T N -1.416 113.144 114.554 0.011 0.000 2.927 8 T HA 0.378 4.728 4.350 0.000 0.000 0.281 8 T C 1.138 175.865 174.700 0.045 0.000 0.998 8 T CA -0.488 61.627 62.100 0.027 0.000 1.019 8 T CB 0.747 69.611 68.868 -0.006 0.000 1.061 8 T HN 0.314 nan 8.240 nan 0.000 0.518 9 F N 1.695 121.610 119.950 -0.059 0.000 2.046 9 F HA -0.070 4.457 4.527 0.000 0.000 0.297 9 F C 2.114 177.880 175.800 -0.056 0.000 1.123 9 F CA 1.661 59.620 58.000 -0.068 0.000 1.199 9 F CB -1.013 37.917 39.000 -0.115 0.000 0.972 9 F HN 0.377 nan 8.300 nan 0.000 0.474 10 V N 0.853 120.492 119.914 -0.459 0.000 2.282 10 V HA -0.355 3.765 4.120 0.000 0.000 0.249 10 V C 2.805 178.570 176.094 -0.547 0.000 1.057 10 V CA 2.335 64.268 62.300 -0.611 0.000 1.032 10 V CB -1.474 30.075 31.823 -0.456 0.000 0.645 10 V HN 0.648 nan 8.190 nan 0.000 0.447 11 S N 0.916 116.389 115.700 -0.380 0.000 2.400 11 S HA -0.117 4.353 4.470 0.000 0.000 0.232 11 S C 1.766 176.336 174.600 -0.050 0.000 1.025 11 S CA 1.616 59.679 58.200 -0.228 0.000 0.993 11 S CB -0.618 62.513 63.200 -0.116 0.000 0.808 11 S HN 0.626 nan 8.310 nan 0.000 0.478 12 G N -0.785 107.979 108.800 -0.060 0.000 3.233 12 G HA2 0.216 4.176 3.960 0.000 0.000 0.234 12 G HA3 0.216 4.176 3.960 0.000 0.000 0.234 12 G C -0.120 174.806 174.900 0.043 0.000 1.137 12 G CA -0.418 44.690 45.100 0.014 0.000 0.763 12 G HN 0.504 nan 8.290 nan 0.000 0.549 13 Y N 1.320 121.482 120.300 -0.229 0.000 2.335 13 Y HA 0.343 4.894 4.550 0.000 0.000 0.331 13 Y C 1.294 177.164 175.900 -0.050 0.000 1.094 13 Y CA -2.078 55.867 58.100 -0.258 0.000 1.253 13 Y CB 1.420 39.462 38.460 -0.697 0.000 1.203 13 Y HN -0.033 nan 8.280 nan 0.000 0.508 14 L N 5.133 126.230 121.223 -0.210 0.000 2.013 14 L HA -0.217 4.123 4.340 0.000 0.000 0.212 14 L C 1.520 178.137 176.870 -0.421 0.000 1.073 14 L CA 1.899 56.588 54.840 -0.251 0.000 0.753 14 L CB -0.724 41.247 42.059 -0.147 0.000 0.890 14 L HN 0.755 nan 8.230 nan 0.000 0.432 15 L N -1.582 119.112 121.223 -0.882 0.000 2.093 15 L HA -0.201 4.139 4.340 0.000 0.000 0.208 15 L C 2.337 178.992 176.870 -0.359 0.000 1.085 15 L CA 1.829 56.298 54.840 -0.619 0.000 0.755 15 L CB -1.339 40.322 42.059 -0.664 0.000 0.904 15 L HN 0.468 nan 8.230 nan 0.000 0.435 16 Y N -0.364 119.671 120.300 -0.442 0.000 2.114 16 Y HA -0.235 4.315 4.550 0.000 0.000 0.284 16 Y C 2.337 178.161 175.900 -0.127 0.000 1.143 16 Y CA 1.583 59.594 58.100 -0.149 0.000 1.135 16 Y CB -0.194 38.237 38.460 -0.048 0.000 0.980 16 Y HN 0.061 nan 8.280 nan 0.000 0.499 17 L N -0.240 120.855 121.223 -0.213 0.000 2.042 17 L HA -0.260 4.080 4.340 0.000 0.000 0.210 17 L C 2.493 179.209 176.870 -0.258 0.000 1.076 17 L CA 1.271 55.966 54.840 -0.243 0.000 0.749 17 L CB -0.648 41.366 42.059 -0.074 0.000 0.893 17 L HN 0.341 nan 8.230 nan 0.000 0.432 18 L N -0.571 120.523 121.223 -0.214 0.000 2.017 18 L HA -0.208 4.132 4.340 0.000 0.000 0.208 18 L C 2.861 179.626 176.870 -0.174 0.000 1.073 18 L CA 1.331 56.073 54.840 -0.164 0.000 0.745 18 L CB -0.655 41.323 42.059 -0.135 0.000 0.894 18 L HN 0.248 nan 8.230 nan 0.000 0.432 19 A N -0.295 122.400 122.820 -0.207 0.000 1.898 19 A HA -0.122 4.199 4.320 0.000 0.000 0.216 19 A C 2.494 179.956 177.584 -0.204 0.000 1.181 19 A CA 1.571 53.511 52.037 -0.162 0.000 0.620 19 A CB -0.695 18.235 19.000 -0.117 0.000 0.819 19 A HN 0.407 nan 8.150 nan 0.000 0.442 20 A N -0.418 122.173 122.820 -0.383 0.000 1.877 20 A HA -0.085 4.235 4.320 0.000 0.000 0.216 20 A C 2.449 179.910 177.584 -0.206 0.000 1.186 20 A CA 2.108 53.928 52.037 -0.362 0.000 0.620 20 A CB -0.988 17.605 19.000 -0.678 0.000 0.822 20 A HN 0.445 nan 8.150 nan 0.000 0.443 21 S N -0.375 115.206 115.700 -0.198 0.000 2.365 21 S HA -0.194 4.276 4.470 0.000 0.000 0.225 21 S C 2.369 176.921 174.600 -0.080 0.000 1.039 21 S CA 1.713 59.843 58.200 -0.116 0.000 1.033 21 S CB -0.466 62.671 63.200 -0.105 0.000 0.887 21 S HN 0.720 nan 8.310 nan 0.000 0.447 22 S N 0.939 116.593 115.700 -0.077 0.000 2.368 22 S HA -0.177 4.293 4.470 0.000 0.000 0.225 22 S C 1.930 176.509 174.600 -0.034 0.000 1.030 22 S CA 1.750 59.926 58.200 -0.040 0.000 0.999 22 S CB -0.376 62.809 63.200 -0.025 0.000 0.844 22 S HN 0.586 nan 8.310 nan 0.000 0.459 23 E N 0.784 120.960 120.200 -0.040 0.000 2.017 23 E HA -0.178 4.172 4.350 0.000 0.000 0.193 23 E C 1.990 178.566 176.600 -0.038 0.000 0.997 23 E CA 1.835 58.221 56.400 -0.023 0.000 0.804 23 E CB -0.354 29.331 29.700 -0.024 0.000 0.757 23 E HN 0.674 nan 8.360 nan 0.000 0.448 24 E N -0.288 119.886 120.200 -0.043 0.000 2.150 24 E HA -0.142 4.208 4.350 0.000 0.000 0.193 24 E C 1.994 178.582 176.600 -0.019 0.000 0.985 24 E CA 0.727 57.110 56.400 -0.028 0.000 0.814 24 E CB -0.108 29.575 29.700 -0.027 0.000 0.752 24 E HN 0.425 nan 8.360 nan 0.000 0.466 25 A N 1.270 124.076 122.820 -0.023 0.000 1.929 25 A HA -0.145 4.175 4.320 0.000 0.000 0.216 25 A C 2.278 179.872 177.584 0.016 0.000 1.176 25 A CA 1.657 53.701 52.037 0.011 0.000 0.628 25 A CB -0.360 18.639 19.000 -0.000 0.000 0.816 25 A HN 0.301 nan 8.150 nan 0.000 0.444 26 S N -0.418 115.222 115.700 -0.100 0.000 2.527 26 S HA 0.295 4.765 4.470 0.000 0.000 0.222 26 S C 1.945 176.295 174.600 -0.417 0.000 0.985 26 S CA 0.935 58.944 58.200 -0.319 0.000 0.921 26 S CB -0.323 62.560 63.200 -0.527 0.000 0.772 26 S HN 0.782 nan 8.310 nan 0.000 0.529 27 A N 1.863 124.571 122.820 -0.186 0.000 1.873 27 A HA -0.225 4.095 4.320 0.000 0.000 0.218 27 A C 2.346 179.878 177.584 -0.088 0.000 1.193 27 A CA 1.896 53.876 52.037 -0.094 0.000 0.629 27 A CB -1.077 17.906 19.000 -0.028 0.000 0.826 27 A HN 0.640 nan 8.150 nan 0.000 0.447 28 Q N -2.185 117.554 119.800 -0.101 0.000 2.046 28 Q HA -0.163 4.177 4.340 0.000 0.000 0.200 28 Q C 1.928 177.808 176.000 -0.199 0.000 0.975 28 Q CA 1.640 57.368 55.803 -0.125 0.000 0.836 28 Q CB -0.214 28.477 28.738 -0.078 0.000 0.896 28 Q HN 0.660 nan 8.270 nan 0.000 0.428 29 F N 0.558 120.199 119.950 -0.516 0.000 2.186 29 F HA -0.175 4.352 4.527 0.000 0.000 0.299 29 F C 1.847 177.563 175.800 -0.139 0.000 1.090 29 F CA 1.765 59.516 58.000 -0.415 0.000 1.307 29 F CB -0.242 38.471 39.000 -0.479 0.000 1.019 29 F HN 0.228 nan 8.300 nan 0.000 0.489 30 H N -0.974 117.988 119.070 -0.180 0.000 2.387 30 H HA -0.170 4.386 4.556 0.000 0.000 0.299 30 H C 1.758 176.951 175.328 -0.225 0.000 1.090 30 H CA 0.816 56.743 56.048 -0.202 0.000 1.332 30 H CB -0.109 29.622 29.762 -0.052 0.000 1.386 30 H HN 0.198 nan 8.280 nan 0.000 0.516 31 D N 0.061 120.433 120.400 -0.047 0.000 2.149 31 D HA -0.200 4.440 4.640 0.000 0.000 0.194 31 D C 2.017 178.241 176.300 -0.126 0.000 1.001 31 D CA 1.527 55.485 54.000 -0.071 0.000 0.849 31 D CB -0.442 40.329 40.800 -0.047 0.000 0.939 31 D HN 0.500 nan 8.370 nan 0.000 0.449 32 H N 0.060 118.934 119.070 -0.327 0.000 2.326 32 H HA -0.043 4.513 4.556 0.000 0.000 0.301 32 H C 2.049 177.116 175.328 -0.435 0.000 1.081 32 H CA 1.025 56.837 56.048 -0.394 0.000 1.334 32 H CB -0.387 29.054 29.762 -0.535 0.000 1.385 32 H HN -0.021 nan 8.280 nan 0.000 0.504 33 I N 0.602 120.771 120.570 -0.669 0.000 2.163 33 I HA -0.259 3.911 4.170 0.000 0.000 0.243 33 I C 2.825 178.737 176.117 -0.342 0.000 1.085 33 I CA 1.351 62.313 61.300 -0.563 0.000 1.347 33 I CB -0.550 37.144 38.000 -0.509 0.000 1.044 33 I HN 0.253 nan 8.210 nan 0.000 0.408 34 R N 0.326 120.676 120.500 -0.249 0.000 2.094 34 R HA -0.235 4.105 4.340 0.000 0.000 0.239 34 R C 2.280 178.483 176.300 -0.162 0.000 1.137 34 R CA 1.875 57.879 56.100 -0.160 0.000 0.943 34 R CB -0.507 29.727 30.300 -0.109 0.000 0.850 34 R HN 0.415 nan 8.270 nan 0.000 0.433 35 A N 0.430 123.138 122.820 -0.187 0.000 1.978 35 A HA -0.192 4.128 4.320 0.000 0.000 0.220 35 A C 1.723 179.196 177.584 -0.186 0.000 1.170 35 A CA 1.390 53.329 52.037 -0.162 0.000 0.636 35 A CB -0.247 18.667 19.000 -0.143 0.000 0.810 35 A HN 0.388 nan 8.150 nan 0.000 0.448 36 Q N -1.195 118.440 119.800 -0.275 0.000 2.239 36 Q HA 0.372 4.712 4.340 0.000 0.000 0.219 36 Q C 0.939 176.849 176.000 -0.150 0.000 0.901 36 Q CA 0.648 56.316 55.803 -0.224 0.000 0.949 36 Q CB -0.200 28.358 28.738 -0.301 0.000 1.038 36 Q HN 0.831 nan 8.270 nan 0.000 0.458 37 G N -0.088 108.635 108.800 -0.127 0.000 2.168 37 G HA2 -0.290 3.671 3.960 0.000 0.000 0.257 37 G HA3 -0.290 3.671 3.960 0.000 0.000 0.257 37 G C -0.172 174.684 174.900 -0.074 0.000 0.997 37 G CA 0.100 45.149 45.100 -0.085 0.000 0.708 37 G HN 0.358 nan 8.290 nan 0.000 0.520 38 L N -0.654 120.513 121.223 -0.094 0.000 2.331 38 L HA 0.650 4.990 4.340 0.000 0.000 0.275 38 L C 1.013 177.848 176.870 -0.059 0.000 1.022 38 L CA -1.156 53.648 54.840 -0.061 0.000 0.812 38 L CB 1.453 43.481 42.059 -0.051 0.000 1.257 38 L HN 0.111 nan 8.230 nan 0.000 0.435 39 R N 0.644 121.129 120.500 -0.026 0.000 2.500 39 R HA 0.257 4.597 4.340 0.000 0.000 0.277 39 R C 0.905 177.203 176.300 -0.003 0.000 1.026 39 R CA -0.626 55.455 56.100 -0.031 0.000 1.058 39 R CB 1.664 31.951 30.300 -0.022 0.000 1.078 39 R HN 0.403 nan 8.270 nan 0.000 0.509 40 V N 3.482 123.362 119.914 -0.056 0.000 2.282 40 V HA -0.192 3.928 4.120 0.000 0.000 0.249 40 V C -1.161 174.971 176.094 0.065 0.000 1.057 40 V CA 1.849 64.128 62.300 -0.035 0.000 1.032 40 V CB -0.999 30.662 31.823 -0.270 0.000 0.645 40 V HN 0.756 nan 8.190 nan 0.000 0.447 41 P HA -0.138 nan 4.420 nan 0.000 0.217 41 P C 1.587 178.889 177.300 0.004 0.000 1.150 41 P CA 1.303 64.402 63.100 -0.001 0.000 0.832 41 P CB 0.051 31.745 31.700 -0.010 0.000 0.787 42 E N -1.078 119.143 120.200 0.036 0.000 2.077 42 E HA -0.186 4.164 4.350 0.000 0.000 0.193 42 E C 1.832 178.489 176.600 0.096 0.000 0.989 42 E CA 0.906 57.334 56.400 0.046 0.000 0.800 42 E CB -0.609 29.119 29.700 0.047 0.000 0.746 42 E HN 0.387 nan 8.360 nan 0.000 0.452 43 W N 1.777 123.071 121.300 -0.011 0.000 2.363 43 W HA -0.191 4.469 4.660 0.000 0.000 0.296 43 W C 1.492 178.047 176.519 0.060 0.000 1.212 43 W CA 0.973 58.339 57.345 0.034 0.000 1.260 43 W CB -0.227 29.265 29.460 0.053 0.000 1.131 43 W HN -0.036 nan 8.180 nan 0.000 0.530 44 R N 0.522 120.734 120.500 -0.479 0.000 2.081 44 R HA -0.138 4.203 4.340 0.000 0.000 0.235 44 R C 2.328 178.400 176.300 -0.380 0.000 1.131 44 R CA 1.836 57.574 56.100 -0.603 0.000 0.960 44 R CB -0.852 29.277 30.300 -0.284 0.000 0.856 44 R HN 0.088 nan 8.270 nan 0.000 0.436 45 V N 1.724 121.517 119.914 -0.201 0.000 2.287 45 V HA -0.259 3.861 4.120 0.000 0.000 0.248 45 V C 2.318 178.329 176.094 -0.138 0.000 1.053 45 V CA 1.766 63.987 62.300 -0.131 0.000 1.027 45 V CB -0.406 31.377 31.823 -0.066 0.000 0.646 45 V HN 0.287 nan 8.190 nan 0.000 0.447 46 L N -0.098 121.054 121.223 -0.119 0.000 2.017 46 L HA -0.181 4.159 4.340 0.000 0.000 0.208 46 L C 2.747 179.521 176.870 -0.159 0.000 1.073 46 L CA 1.660 56.460 54.840 -0.066 0.000 0.745 46 L CB -0.901 41.203 42.059 0.076 0.000 0.894 46 L HN 0.368 nan 8.230 nan 0.000 0.432 47 A N -0.689 121.864 122.820 -0.445 0.000 1.908 47 A HA -0.244 4.076 4.320 0.000 0.000 0.218 47 A C 2.369 179.793 177.584 -0.266 0.000 1.181 47 A CA 2.018 53.745 52.037 -0.518 0.000 0.627 47 A CB -1.199 17.138 19.000 -1.105 0.000 0.818 47 A HN 0.574 nan 8.150 nan 0.000 0.445 48 C N -0.994 118.161 119.300 -0.240 0.000 2.432 48 C HA 0.081 4.541 4.460 0.000 0.000 0.280 48 C C 2.320 177.256 174.990 -0.090 0.000 1.353 48 C CA 0.751 59.684 59.018 -0.142 0.000 1.766 48 C CB -1.316 26.350 27.740 -0.123 0.000 1.924 48 C HN 0.589 nan 8.230 nan 0.000 0.509 49 L N -0.510 120.664 121.223 -0.081 0.000 2.585 49 L HA 0.075 4.415 4.340 0.000 0.000 0.226 49 L C 2.386 179.240 176.870 -0.026 0.000 1.113 49 L CA 0.158 54.971 54.840 -0.045 0.000 0.876 49 L CB -0.426 41.612 42.059 -0.035 0.000 1.072 49 L HN 0.152 nan 8.230 nan 0.000 0.468 50 V N 1.129 121.028 119.914 -0.026 0.000 2.287 50 V HA -0.328 3.793 4.120 0.000 0.000 0.248 50 V C 1.723 177.818 176.094 0.000 0.000 1.053 50 V CA 2.745 65.045 62.300 0.001 0.000 1.027 50 V CB -0.028 31.807 31.823 0.021 0.000 0.646 50 V HN 0.526 nan 8.190 nan 0.000 0.447 51 D N -0.603 119.792 120.400 -0.009 0.000 2.120 51 D HA -0.023 4.617 4.640 0.000 0.000 0.202 51 D C 0.727 177.022 176.300 -0.009 0.000 0.972 51 D CA 0.594 54.590 54.000 -0.006 0.000 0.837 51 D CB -0.281 40.513 40.800 -0.010 0.000 0.989 51 D HN 0.522 nan 8.370 nan 0.000 0.469 52 N N 1.059 119.750 118.700 -0.016 0.000 2.482 52 N HA 0.059 4.799 4.740 0.000 0.000 0.260 52 N C 0.215 175.718 175.510 -0.011 0.000 1.236 52 N CA 0.034 53.075 53.050 -0.015 0.000 0.938 52 N CB 0.713 39.187 38.487 -0.021 0.000 1.128 52 N HN -0.072 nan 8.380 nan 0.000 0.448 53 D N -0.338 120.057 120.400 -0.009 0.000 2.213 53 D HA 0.163 4.803 4.640 0.000 0.000 0.205 53 D C 0.169 176.464 176.300 -0.008 0.000 0.961 53 D CA 0.797 54.793 54.000 -0.007 0.000 0.853 53 D CB 0.296 41.094 40.800 -0.005 0.000 0.967 53 D HN 0.571 nan 8.370 nan 0.000 0.496 58 T N -0.196 114.350 114.554 -0.014 0.000 2.788 58 T HA -0.070 4.280 4.350 0.000 0.000 0.268 58 T C 1.909 176.599 174.700 -0.015 0.000 1.044 58 T CA 0.998 63.090 62.100 -0.013 0.000 1.139 58 T CB -0.176 68.686 68.868 -0.010 0.000 0.867 58 T HN 0.117 nan 8.240 nan 0.000 0.454 59 R N 0.212 120.702 120.500 -0.017 0.000 2.075 59 R HA 0.133 4.473 4.340 0.000 0.000 0.232 59 R C 2.407 178.691 176.300 -0.027 0.000 1.126 59 R CA 0.684 56.772 56.100 -0.021 0.000 0.963 59 R CB -0.952 29.336 30.300 -0.021 0.000 0.858 59 R HN 0.328 nan 8.270 nan 0.000 0.435 60 L N 0.816 122.021 121.223 -0.030 0.000 2.042 60 L HA -0.134 4.206 4.340 0.000 0.000 0.210 60 L C 2.362 179.210 176.870 -0.037 0.000 1.076 60 L CA 1.939 56.755 54.840 -0.040 0.000 0.749 60 L CB -1.120 40.916 42.059 -0.038 0.000 0.893 60 L HN 0.123 nan 8.230 nan 0.000 0.432 61 A N -0.800 122.004 122.820 -0.027 0.000 1.865 61 A HA -0.264 4.056 4.320 0.000 0.000 0.217 61 A C 2.326 179.898 177.584 -0.021 0.000 1.191 61 A CA 2.032 54.056 52.037 -0.022 0.000 0.623 61 A CB -0.477 18.514 19.000 -0.015 0.000 0.826 61 A HN 0.444 nan 8.150 nan 0.000 0.444 62 K N -0.410 119.978 120.400 -0.019 0.000 2.063 62 K HA -0.060 4.260 4.320 0.000 0.000 0.208 62 K C 1.852 178.439 176.600 -0.022 0.000 1.048 62 K CA 1.457 57.734 56.287 -0.017 0.000 0.928 62 K CB -0.411 32.080 32.500 -0.014 0.000 0.713 62 K HN 0.471 nan 8.250 nan 0.000 0.442 63 L N 0.535 121.739 121.223 -0.031 0.000 2.141 63 L HA -0.128 4.212 4.340 0.000 0.000 0.209 63 L C 1.928 178.770 176.870 -0.045 0.000 1.094 63 L CA 0.940 55.755 54.840 -0.041 0.000 0.763 63 L CB -0.147 41.879 42.059 -0.055 0.000 0.908 63 L HN 0.063 nan 8.230 nan 0.000 0.437 64 S N -0.669 115.004 115.700 -0.046 0.000 2.593 64 S HA 0.258 4.728 4.470 0.000 0.000 0.217 64 S C 0.535 175.123 174.600 -0.019 0.000 0.966 64 S CA -0.270 57.902 58.200 -0.046 0.000 0.914 64 S CB -0.091 63.075 63.200 -0.055 0.000 0.776 64 S HN 0.205 nan 8.310 nan 0.000 0.523 68 Q N 1.475 121.273 119.800 -0.004 0.000 2.045 68 Q HA -0.193 4.147 4.340 0.000 0.000 0.206 68 Q C 1.883 177.880 176.000 -0.005 0.000 0.991 68 Q CA 3.184 58.984 55.803 -0.005 0.000 0.851 68 Q CB -0.157 28.579 28.738 -0.004 0.000 0.911 68 Q HN 0.614 nan 8.270 nan 0.000 0.418 69 S N -0.493 115.205 115.700 -0.004 0.000 2.387 69 S HA -0.088 4.382 4.470 0.000 0.000 0.226 69 S C 1.230 175.828 174.600 -0.004 0.000 1.026 69 S CA 0.420 58.618 58.200 -0.003 0.000 0.972 69 S CB -0.362 62.837 63.200 -0.002 0.000 0.814 69 S HN 0.375 nan 8.310 nan 0.000 0.477 73 R N 0.551 121.048 120.500 -0.006 0.000 2.091 73 R HA 0.156 4.496 4.340 0.000 0.000 0.238 73 R C 2.190 178.486 176.300 -0.006 0.000 1.136 73 R CA 2.062 58.159 56.100 -0.005 0.000 0.959 73 R CB -0.470 29.827 30.300 -0.004 0.000 0.856 73 R HN 0.485 nan 8.270 nan 0.000 0.437 74 I N -0.155 120.411 120.570 -0.007 0.000 2.179 74 I HA -0.269 3.901 4.170 0.000 0.000 0.242 74 I C 2.219 178.331 176.117 -0.008 0.000 1.088 74 I CA 1.118 62.413 61.300 -0.008 0.000 1.357 74 I CB -0.136 37.858 38.000 -0.009 0.000 1.051 74 I HN -0.023 nan 8.210 nan 0.000 0.409 75 V N 0.675 120.583 119.914 -0.010 0.000 2.343 75 V HA -0.313 3.807 4.120 0.000 0.000 0.247 75 V C 2.029 178.119 176.094 -0.007 0.000 1.051 75 V CA 1.987 64.281 62.300 -0.010 0.000 1.036 75 V CB -0.710 31.106 31.823 -0.012 0.000 0.654 75 V HN 0.420 nan 8.190 nan 0.000 0.451 76 D N -0.469 119.927 120.400 -0.006 0.000 2.149 76 D HA -0.127 4.513 4.640 0.000 0.000 0.198 76 D C 1.504 177.802 176.300 -0.004 0.000 0.990 76 D CA 0.869 54.866 54.000 -0.005 0.000 0.839 76 D CB -0.164 40.633 40.800 -0.004 0.000 0.948 76 D HN 0.576 nan 8.370 nan 0.000 0.460 80 A N 1.140 123.959 122.820 -0.001 0.000 2.076 80 A HA -0.107 4.213 4.320 0.000 0.000 0.220 80 A C 2.107 179.690 177.584 -0.001 0.000 1.160 80 A CA 1.947 53.983 52.037 -0.001 0.000 0.653 80 A CB -0.490 18.509 19.000 -0.002 0.000 0.801 80 A HN 0.210 nan 8.150 nan 0.000 0.455 81 R N -1.532 118.968 120.500 -0.000 0.000 2.280 81 R HA 0.217 4.557 4.340 0.000 0.000 0.195 81 R C 1.169 177.470 176.300 0.002 0.000 0.935 81 R CA 0.930 57.030 56.100 0.000 0.000 1.033 81 R CB -0.056 30.244 30.300 0.000 0.000 0.964 81 R HN 0.687 nan 8.270 nan 0.000 0.489 82 G N 0.186 108.988 108.800 0.002 0.000 2.141 82 G HA2 -0.223 3.737 3.960 0.000 0.000 0.242 82 G HA3 -0.223 3.737 3.960 0.000 0.000 0.242 82 G C 0.461 175.365 174.900 0.006 0.000 0.982 82 G CA 0.307 45.409 45.100 0.003 0.000 0.662 82 G HN 0.281 nan 8.290 nan 0.000 0.527 83 L N -1.034 120.193 121.223 0.007 0.000 2.375 83 L HA 0.368 4.708 4.340 0.000 0.000 0.215 83 L C 0.857 177.732 176.870 0.008 0.000 1.108 83 L CA 0.588 55.434 54.840 0.011 0.000 0.830 83 L CB 0.256 42.324 42.059 0.014 0.000 0.959 83 L HN 0.172 nan 8.230 nan 0.000 0.457 84 V N -1.259 118.657 119.914 0.004 0.000 2.888 84 V HA 0.421 4.541 4.120 0.000 0.000 0.309 84 V C -0.621 175.473 176.094 -0.001 0.000 1.114 84 V CA -0.475 61.826 62.300 0.001 0.000 0.940 84 V CB 2.593 34.414 31.823 -0.002 0.000 1.021 84 V HN -0.010 nan 8.190 nan 0.000 0.426 85 T N 3.318 117.871 114.554 -0.002 0.000 2.906 85 T HA 0.563 4.913 4.350 0.000 0.000 0.295 85 T C -0.563 174.135 174.700 -0.004 0.000 1.075 85 T CA -0.663 61.436 62.100 -0.002 0.000 1.005 85 T CB 1.486 70.354 68.868 -0.001 0.000 1.136 85 T HN 0.626 nan 8.240 nan 0.000 0.498 86 R N 1.651 122.149 120.500 -0.003 0.000 2.438 86 R HA 0.467 4.807 4.340 0.000 0.000 0.287 86 R C -0.489 175.808 176.300 -0.004 0.000 1.077 86 R CA -0.491 55.606 56.100 -0.004 0.000 1.034 86 R CB 0.731 31.029 30.300 -0.004 0.000 0.993 86 R HN 0.355 nan 8.270 nan 0.000 0.459 87 V N 3.358 123.270 119.914 -0.004 0.000 2.488 87 V HA 0.195 4.315 4.120 0.000 0.000 0.277 87 V C 0.718 176.810 176.094 -0.003 0.000 1.046 87 V CA -0.602 61.695 62.300 -0.004 0.000 0.986 87 V CB 1.082 32.902 31.823 -0.004 0.000 0.989 87 V HN 0.905 nan 8.190 nan 0.000 0.475 88 A N 4.607 127.425 122.820 -0.003 0.000 2.483 88 A HA 0.445 4.765 4.320 0.000 0.000 0.238 88 A C 0.075 177.658 177.584 -0.002 0.000 1.070 88 A CA 0.119 52.155 52.037 -0.002 0.000 0.770 88 A CB 0.153 19.152 19.000 -0.002 0.000 1.008 88 A HN 0.916 nan 8.150 nan 0.000 0.497 89 D N -1.450 118.949 120.400 -0.002 0.000 2.825 89 D HA 0.634 5.274 4.640 0.000 0.000 0.327 89 D C -0.272 176.026 176.300 -0.002 0.000 1.277 89 D CA 0.294 54.292 54.000 -0.002 0.000 0.950 89 D CB 2.053 42.851 40.800 -0.003 0.000 1.438 89 D HN 0.753 nan 8.370 nan 0.000 0.526 96 V N 1.394 121.304 119.914 -0.006 0.000 2.843 96 V HA 0.331 4.451 4.120 0.000 0.000 0.305 96 V C 0.042 176.131 176.094 -0.008 0.000 1.065 96 V CA 0.375 62.671 62.300 -0.006 0.000 1.116 96 V CB 1.036 32.856 31.823 -0.006 0.000 0.968 96 V HN 0.476 nan 8.190 nan 0.000 0.487 97 R N 2.808 123.303 120.500 -0.008 0.000 2.854 97 R HA 0.834 5.174 4.340 0.000 0.000 0.271 97 R C -1.616 174.678 176.300 -0.009 0.000 0.994 97 R CA -0.484 55.610 56.100 -0.009 0.000 0.945 97 R CB 2.391 32.686 30.300 -0.008 0.000 1.194 97 R HN 0.555 nan 8.270 nan 0.000 0.476 98 V N 1.960 121.868 119.914 -0.011 0.000 2.888 98 V HA 0.629 4.749 4.120 0.000 0.000 0.309 98 V C -1.225 174.862 176.094 -0.011 0.000 1.114 98 V CA -0.674 61.619 62.300 -0.011 0.000 0.940 98 V CB 2.204 34.020 31.823 -0.013 0.000 1.021 98 V HN 0.856 nan 8.190 nan 0.000 0.426 99 R N 3.865 124.360 120.500 -0.008 0.000 2.799 99 R HA 0.753 5.093 4.340 0.000 0.000 0.270 99 R C -1.547 174.751 176.300 -0.004 0.000 1.010 99 R CA -0.997 55.098 56.100 -0.007 0.000 0.916 99 R CB 1.525 31.822 30.300 -0.005 0.000 1.228 99 R HN 0.489 nan 8.270 nan 0.000 0.469 100 L N 1.904 123.126 121.223 -0.002 0.000 2.461 100 L HA 0.196 4.536 4.340 0.000 0.000 0.272 100 L C 0.891 177.764 176.870 0.005 0.000 1.197 100 L CA -0.174 54.668 54.840 0.004 0.000 0.836 100 L CB 0.897 42.961 42.059 0.008 0.000 1.105 100 L HN 0.912 nan 8.230 nan 0.000 0.477 101 T N -2.424 112.135 114.554 0.007 0.000 2.770 101 T HA 0.099 4.449 4.350 0.000 0.000 0.281 101 T C 0.716 175.423 174.700 0.011 0.000 0.981 101 T CA -0.731 61.374 62.100 0.008 0.000 0.955 101 T CB 0.901 69.773 68.868 0.007 0.000 1.060 101 T HN 0.497 nan 8.240 nan 0.000 0.531 102 D N 0.392 120.799 120.400 0.011 0.000 2.104 102 D HA -0.088 4.552 4.640 0.000 0.000 0.194 102 D C 1.860 178.170 176.300 0.017 0.000 0.994 102 D CA 1.231 55.239 54.000 0.013 0.000 0.830 102 D CB -0.365 40.442 40.800 0.011 0.000 0.959 102 D HN 0.574 nan 8.370 nan 0.000 0.452 103 D N 0.008 120.417 120.400 0.015 0.000 2.123 103 D HA -0.108 4.532 4.640 0.000 0.000 0.196 103 D C 2.166 178.481 176.300 0.024 0.000 0.992 103 D CA 1.381 55.392 54.000 0.018 0.000 0.833 103 D CB -0.605 40.203 40.800 0.014 0.000 0.954 103 D HN 0.281 nan 8.370 nan 0.000 0.455 104 G N 0.808 109.622 108.800 0.022 0.000 2.440 104 G HA2 -0.327 3.633 3.960 0.000 0.000 0.218 104 G HA3 -0.327 3.633 3.960 0.000 0.000 0.218 104 G C 1.715 176.637 174.900 0.036 0.000 1.154 104 G CA 0.816 45.932 45.100 0.027 0.000 0.767 104 G HN 0.238 nan 8.290 nan 0.000 0.552 105 R N 0.396 120.914 120.500 0.030 0.000 2.115 105 R HA 0.136 4.476 4.340 0.000 0.000 0.230 105 R C 2.867 179.193 176.300 0.044 0.000 1.111 105 R CA 1.265 57.385 56.100 0.034 0.000 0.976 105 R CB -0.296 30.018 30.300 0.024 0.000 0.870 105 R HN 0.300 nan 8.270 nan 0.000 0.445 106 A N 0.921 123.765 122.820 0.040 0.000 1.898 106 A HA -0.151 4.169 4.320 0.000 0.000 0.216 106 A C 1.956 179.576 177.584 0.059 0.000 1.181 106 A CA 1.127 53.190 52.037 0.043 0.000 0.620 106 A CB -0.539 18.481 19.000 0.033 0.000 0.819 106 A HN 0.362 nan 8.150 nan 0.000 0.442 107 L N -0.213 121.047 121.223 0.061 0.000 2.027 107 L HA 0.035 4.375 4.340 0.000 0.000 0.206 107 L C 2.663 179.606 176.870 0.121 0.000 1.074 107 L CA 2.193 57.079 54.840 0.077 0.000 0.745 107 L CB -1.046 41.052 42.059 0.064 0.000 0.898 107 L HN 0.330 nan 8.230 nan 0.000 0.433 108 A N -0.772 122.122 122.820 0.123 0.000 1.917 108 A HA -0.286 4.034 4.320 0.000 0.000 0.219 108 A C 2.233 179.921 177.584 0.173 0.000 1.182 108 A CA 2.091 54.227 52.037 0.165 0.000 0.633 108 A CB -0.728 18.334 19.000 0.102 0.000 0.819 108 A HN 0.614 nan 8.150 nan 0.000 0.448 109 E N -0.288 119.983 120.200 0.118 0.000 2.072 109 E HA -0.147 4.203 4.350 0.000 0.000 0.191 109 E C 2.421 179.096 176.600 0.124 0.000 0.985 109 E CA 1.491 57.956 56.400 0.108 0.000 0.801 109 E CB -0.119 29.625 29.700 0.073 0.000 0.750 109 E HN 0.804 nan 8.360 nan 0.000 0.452 110 S N 0.264 116.035 115.700 0.119 0.000 2.406 110 S HA -0.069 4.401 4.470 0.000 0.000 0.228 110 S C 2.022 176.723 174.600 0.168 0.000 1.020 110 S CA 0.475 58.747 58.200 0.119 0.000 0.965 110 S CB -0.307 62.948 63.200 0.093 0.000 0.798 110 S HN 0.171 nan 8.310 nan 0.000 0.488 111 L N 1.026 122.380 121.223 0.218 0.000 2.027 111 L HA -0.032 4.309 4.340 0.000 0.000 0.206 111 L C 2.753 179.837 176.870 0.356 0.000 1.074 111 L CA 1.079 56.098 54.840 0.297 0.000 0.745 111 L CB -0.718 41.571 42.059 0.382 0.000 0.898 111 L HN 0.244 nan 8.230 nan 0.000 0.433 112 V N 0.152 120.300 119.914 0.389 0.000 2.407 112 V HA -0.306 3.814 4.120 0.000 0.000 0.248 112 V C 2.777 178.971 176.094 0.167 0.000 1.055 112 V CA 1.695 64.197 62.300 0.336 0.000 1.049 112 V CB -0.905 31.069 31.823 0.252 0.000 0.662 112 V HN 0.483 nan 8.190 nan 0.000 0.455 113 A N -0.256 122.646 122.820 0.136 0.000 1.859 113 A HA -0.288 4.032 4.320 0.000 0.000 0.217 113 A C 2.512 180.133 177.584 0.063 0.000 1.198 113 A CA 2.648 54.735 52.037 0.083 0.000 0.629 113 A CB -1.034 18.011 19.000 0.076 0.000 0.830 113 A HN 0.497 nan 8.150 nan 0.000 0.446 114 S N -0.440 115.320 115.700 0.101 0.000 2.365 114 S HA -0.128 4.342 4.470 0.000 0.000 0.225 114 S C 2.332 176.927 174.600 -0.009 0.000 1.039 114 S CA 1.483 59.739 58.200 0.093 0.000 1.033 114 S CB -0.624 62.703 63.200 0.212 0.000 0.887 114 S HN 0.868 nan 8.310 nan 0.000 0.447 115 A N 1.753 124.454 122.820 -0.198 0.000 1.892 115 A HA -0.193 4.127 4.320 0.000 0.000 0.218 115 A C 2.156 179.575 177.584 -0.275 0.000 1.188 115 A CA 1.682 53.273 52.037 -0.743 0.000 0.631 115 A CB -0.567 18.075 19.000 -0.596 0.000 0.822 115 A HN 0.450 nan 8.150 nan 0.000 0.447 116 R N -0.804 119.638 120.500 -0.096 0.000 2.081 116 R HA -0.092 4.249 4.340 0.000 0.000 0.235 116 R C 2.522 178.790 176.300 -0.054 0.000 1.131 116 R CA 1.254 57.323 56.100 -0.051 0.000 0.960 116 R CB -0.474 29.820 30.300 -0.010 0.000 0.856 116 R HN 0.535 nan 8.270 nan 0.000 0.436 117 A N 0.667 123.466 122.820 -0.035 0.000 1.902 117 A HA -0.216 4.104 4.320 0.000 0.000 0.217 117 A C 2.049 179.614 177.584 -0.031 0.000 1.181 117 A CA 1.467 53.488 52.037 -0.027 0.000 0.623 117 A CB -0.855 18.139 19.000 -0.010 0.000 0.818 117 A HN 0.444 nan 8.150 nan 0.000 0.443 118 H N -0.268 118.736 119.070 -0.110 0.000 2.353 118 H HA -0.154 4.402 4.556 0.000 0.000 0.300 118 H C 2.049 177.315 175.328 -0.104 0.000 1.090 118 H CA 1.890 57.877 56.048 -0.101 0.000 1.327 118 H CB -0.130 29.567 29.762 -0.108 0.000 1.383 118 H HN 0.697 nan 8.280 nan 0.000 0.508 119 E N -0.129 119.946 120.200 -0.209 0.000 2.077 119 E HA -0.132 4.218 4.350 0.000 0.000 0.193 119 E C 1.871 178.356 176.600 -0.192 0.000 0.989 119 E CA 1.775 58.046 56.400 -0.216 0.000 0.800 119 E CB 0.135 29.769 29.700 -0.110 0.000 0.746 119 E HN 0.472 nan 8.360 nan 0.000 0.452 120 T N 0.279 114.751 114.554 -0.138 0.000 2.821 120 T HA -0.110 4.240 4.350 0.000 0.000 0.267 120 T C 1.835 176.463 174.700 -0.120 0.000 1.046 120 T CA 1.170 63.209 62.100 -0.103 0.000 1.139 120 T CB -0.242 68.586 68.868 -0.066 0.000 0.871 120 T HN 0.113 nan 8.240 nan 0.000 0.454 121 R N 0.593 121.004 120.500 -0.149 0.000 2.094 121 R HA -0.085 4.255 4.340 0.000 0.000 0.239 121 R C 2.280 178.480 176.300 -0.166 0.000 1.137 121 R CA 1.296 57.310 56.100 -0.142 0.000 0.943 121 R CB -0.764 29.446 30.300 -0.149 0.000 0.850 121 R HN 0.274 nan 8.270 nan 0.000 0.433 122 L N 0.402 121.467 121.223 -0.263 0.000 2.056 122 L HA -0.073 4.267 4.340 0.000 0.000 0.207 122 L C 1.865 178.656 176.870 -0.132 0.000 1.078 122 L CA 1.672 56.382 54.840 -0.216 0.000 0.749 122 L CB -0.467 41.410 42.059 -0.303 0.000 0.901 122 L HN 0.272 nan 8.230 nan 0.000 0.433 123 L N -1.114 120.035 121.223 -0.123 0.000 2.079 123 L HA -0.209 4.131 4.340 0.000 0.000 0.210 123 L C 2.464 179.295 176.870 -0.065 0.000 1.081 123 L CA 1.326 56.117 54.840 -0.082 0.000 0.752 123 L CB -0.628 41.388 42.059 -0.072 0.000 0.896 123 L HN 0.254 nan 8.230 nan 0.000 0.433 124 S N -0.199 115.460 115.700 -0.068 0.000 2.368 124 S HA -0.134 4.336 4.470 0.000 0.000 0.224 124 S C 2.185 176.757 174.600 -0.047 0.000 1.029 124 S CA 1.118 59.287 58.200 -0.052 0.000 0.988 124 S CB -0.236 62.934 63.200 -0.050 0.000 0.838 124 S HN 0.505 nan 8.310 nan 0.000 0.462 125 A N 1.093 123.880 122.820 -0.055 0.000 2.019 125 A HA 0.029 4.349 4.320 0.000 0.000 0.219 125 A C 1.979 179.540 177.584 -0.039 0.000 1.164 125 A CA 1.034 53.043 52.037 -0.045 0.000 0.644 125 A CB -0.523 18.446 19.000 -0.051 0.000 0.805 125 A HN 0.474 nan 8.150 nan 0.000 0.449 126 L N -1.402 119.794 121.223 -0.044 0.000 2.375 126 L HA -0.004 4.336 4.340 0.000 0.000 0.215 126 L C 2.960 179.812 176.870 -0.030 0.000 1.108 126 L CA 0.589 55.407 54.840 -0.037 0.000 0.830 126 L CB -0.525 41.509 42.059 -0.042 0.000 0.959 126 L HN 0.421 nan 8.230 nan 0.000 0.457 127 A N 1.307 124.108 122.820 -0.031 0.000 1.927 127 A HA -0.282 4.038 4.320 0.000 0.000 0.220 127 A C 1.855 179.427 177.584 -0.021 0.000 1.185 127 A CA 2.257 54.279 52.037 -0.026 0.000 0.639 127 A CB -0.630 18.355 19.000 -0.027 0.000 0.820 127 A HN 0.630 nan 8.150 nan 0.000 0.451 128 D N -0.530 119.859 120.400 -0.020 0.000 2.348 128 D HA -0.057 4.583 4.640 0.000 0.000 0.216 128 D C 1.145 177.437 176.300 -0.014 0.000 0.970 128 D CA 1.232 55.223 54.000 -0.016 0.000 0.889 128 D CB -0.715 40.076 40.800 -0.015 0.000 0.912 128 D HN 0.558 nan 8.370 nan 0.000 0.524 129 T N -2.300 112.245 114.554 -0.016 0.000 2.889 129 T HA 0.199 4.549 4.350 0.000 0.000 0.278 129 T C 0.757 175.449 174.700 -0.013 0.000 0.995 129 T CA -0.569 61.523 62.100 -0.014 0.000 0.966 129 T CB 1.997 70.856 68.868 -0.015 0.000 1.237 129 T HN -0.402 nan 8.240 nan 0.000 0.591 130 D N 0.741 121.135 120.400 -0.011 0.000 2.133 130 D HA -0.042 4.598 4.640 0.000 0.000 0.195 130 D C 2.031 178.323 176.300 -0.014 0.000 0.997 130 D CA 1.871 55.865 54.000 -0.010 0.000 0.840 130 D CB -0.675 40.120 40.800 -0.008 0.000 0.947 130 D HN 0.753 nan 8.370 nan 0.000 0.452 131 A N 0.133 122.943 122.820 -0.017 0.000 2.235 131 A HA 0.276 4.596 4.320 0.000 0.000 0.208 131 A C 2.107 179.677 177.584 -0.023 0.000 1.172 131 A CA 1.065 53.090 52.037 -0.021 0.000 0.786 131 A CB -0.376 18.609 19.000 -0.024 0.000 0.804 131 A HN 0.173 nan 8.150 nan 0.000 0.479 132 A N 0.667 123.475 122.820 -0.021 0.000 1.948 132 A HA -0.185 4.135 4.320 0.000 0.000 0.220 132 A C 1.950 179.520 177.584 -0.023 0.000 1.177 132 A CA 1.438 53.462 52.037 -0.023 0.000 0.636 132 A CB -0.291 18.697 19.000 -0.019 0.000 0.815 132 A HN 0.525 nan 8.150 nan 0.000 0.449 133 R N -0.984 119.504 120.500 -0.020 0.000 2.702 133 R HA 0.258 4.599 4.340 0.000 0.000 0.314 133 R C 1.177 177.465 176.300 -0.020 0.000 1.152 133 R CA -0.080 56.008 56.100 -0.019 0.000 1.097 133 R CB -0.246 30.045 30.300 -0.015 0.000 1.343 133 R HN 0.542 nan 8.270 nan 0.000 0.575 134 I N 1.530 122.086 120.570 -0.023 0.000 2.181 134 I HA -0.392 3.778 4.170 0.000 0.000 0.247 134 I C 1.774 177.877 176.117 -0.023 0.000 1.081 134 I CA 1.883 63.168 61.300 -0.025 0.000 1.340 134 I CB 0.123 38.106 38.000 -0.029 0.000 1.036 134 I HN 0.093 nan 8.210 nan 0.000 0.417 135 K N 0.011 120.397 120.400 -0.023 0.000 2.057 135 K HA -0.072 4.248 4.320 0.000 0.000 0.206 135 K C 2.113 178.702 176.600 -0.017 0.000 1.050 135 K CA 1.334 57.609 56.287 -0.020 0.000 0.935 135 K CB -0.661 31.826 32.500 -0.021 0.000 0.715 135 K HN 0.578 nan 8.250 nan 0.000 0.439 136 G N 0.871 109.662 108.800 -0.016 0.000 2.408 136 G HA2 -0.177 3.783 3.960 0.000 0.000 0.217 136 G HA3 -0.177 3.783 3.960 0.000 0.000 0.217 136 G C 1.579 176.472 174.900 -0.013 0.000 1.150 136 G CA 0.434 45.526 45.100 -0.013 0.000 0.776 136 G HN 0.065 nan 8.290 nan 0.000 0.542 137 V N 1.063 120.969 119.914 -0.014 0.000 2.287 137 V HA -0.185 3.935 4.120 0.000 0.000 0.248 137 V C 2.929 179.014 176.094 -0.015 0.000 1.053 137 V CA 1.740 64.032 62.300 -0.014 0.000 1.027 137 V CB -0.453 31.360 31.823 -0.016 0.000 0.646 137 V HN 0.357 nan 8.190 nan 0.000 0.447 138 L N -1.133 120.080 121.223 -0.017 0.000 2.056 138 L HA -0.098 4.242 4.340 0.000 0.000 0.207 138 L C 2.794 179.656 176.870 -0.015 0.000 1.078 138 L CA 1.092 55.922 54.840 -0.018 0.000 0.749 138 L CB -0.669 41.378 42.059 -0.019 0.000 0.901 138 L HN 0.177 nan 8.230 nan 0.000 0.433 139 R N 0.273 120.765 120.500 -0.013 0.000 2.083 139 R HA -0.130 4.210 4.340 0.000 0.000 0.237 139 R C 2.302 178.596 176.300 -0.010 0.000 1.137 139 R CA 1.967 58.060 56.100 -0.011 0.000 0.951 139 R CB -1.195 29.098 30.300 -0.011 0.000 0.851 139 R HN 0.300 nan 8.270 nan 0.000 0.434 140 T N 2.168 116.716 114.554 -0.010 0.000 2.665 140 T HA -0.204 4.146 4.350 0.000 0.000 0.268 140 T C 1.783 176.479 174.700 -0.008 0.000 1.035 140 T CA 1.528 63.623 62.100 -0.008 0.000 1.151 140 T CB -0.377 68.487 68.868 -0.007 0.000 0.862 140 T HN 0.149 nan 8.240 nan 0.000 0.438 141 L N 0.995 122.212 121.223 -0.010 0.000 1.989 141 L HA -0.020 4.320 4.340 0.000 0.000 0.211 141 L C 2.209 179.073 176.870 -0.010 0.000 1.071 141 L CA 1.681 56.515 54.840 -0.011 0.000 0.749 141 L CB -0.907 41.142 42.059 -0.016 0.000 0.890 141 L HN 0.251 nan 8.230 nan 0.000 0.431 142 L N -0.465 120.752 121.223 -0.010 0.000 2.042 142 L HA -0.241 4.099 4.340 0.000 0.000 0.210 142 L C 2.307 179.173 176.870 -0.006 0.000 1.076 142 L CA 1.466 56.301 54.840 -0.009 0.000 0.749 142 L CB -0.956 41.097 42.059 -0.009 0.000 0.893 142 L HN 0.291 nan 8.230 nan 0.000 0.432 143 D N -0.279 120.117 120.400 -0.006 0.000 2.116 143 D HA -0.181 4.459 4.640 0.000 0.000 0.193 143 D C 2.311 178.609 176.300 -0.003 0.000 0.998 143 D CA 1.273 55.270 54.000 -0.005 0.000 0.836 143 D CB -0.388 40.409 40.800 -0.005 0.000 0.951 143 D HN 0.068 nan 8.370 nan 0.000 0.449 144 V N 0.570 120.483 119.914 -0.003 0.000 2.407 144 V HA -0.175 3.945 4.120 0.000 0.000 0.248 144 V C 2.331 178.425 176.094 0.001 0.000 1.055 144 V CA 1.016 63.316 62.300 -0.000 0.000 1.049 144 V CB -0.378 31.445 31.823 -0.000 0.000 0.662 144 V HN 0.227 nan 8.190 nan 0.000 0.455 145 L N -0.290 120.932 121.223 -0.001 0.000 2.622 145 L HA -0.001 4.339 4.340 0.000 0.000 0.233 145 L C 0.837 177.707 176.870 0.001 0.000 1.156 145 L CA 0.317 55.157 54.840 0.000 0.000 0.866 145 L CB -0.340 41.717 42.059 -0.003 0.000 0.980 145 L HN 0.358 nan 8.230 nan 0.000 0.448 146 D N 0.000 120.400 120.400 0.000 0.000 6.856 146 D HA 0.000 4.640 4.640 0.000 0.000 0.175 146 D CA 0.000 54.000 54.000 0.000 0.000 0.868 146 D CB 0.000 40.799 40.800 -0.002 0.000 0.688 146 D HN 0.000 nan 8.370 nan 0.000 0.683