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 1jd1_1_F DATA FIRST_RESID 4 DATA SEQUENCE TLTPVICESA PAAAASYSHA MKVNNLIFLS GQIPVTPDNK LVEGSIADKA DATA SEQUENCE EQVIQNIKNV LEASNSSLDR VVKVNIFLAD INHFAEFNSV YAKYFNTHKP DATA SEQUENCE ARSCVAVAAL PLGVDMEMEA IAAER 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.718 174.700 0.029 0.000 1.109 4 T CA 0.000 62.114 62.100 0.022 0.000 1.349 4 T CB 0.000 68.881 68.868 0.021 0.000 0.612 5 L N 2.270 123.509 121.223 0.026 0.000 2.282 5 L HA 0.612 4.950 4.340 -0.002 0.000 0.288 5 L C -0.020 176.872 176.870 0.037 0.000 1.033 5 L CA -0.677 54.183 54.840 0.033 0.000 0.807 5 L CB 1.394 43.465 42.059 0.021 0.000 1.209 5 L HN 0.658 nan 8.230 nan 0.000 0.423 6 T N 3.536 118.120 114.554 0.050 0.000 2.788 6 T HA 0.381 4.730 4.350 -0.002 0.000 0.296 6 T C -2.473 172.263 174.700 0.060 0.000 1.009 6 T CA -1.410 60.720 62.100 0.049 0.000 0.949 6 T CB 1.642 70.539 68.868 0.049 0.000 0.946 6 T HN 0.291 nan 8.240 nan 0.000 0.453 7 P HA 0.372 nan 4.420 nan 0.000 0.275 7 P C -0.953 176.391 177.300 0.073 0.000 1.228 7 P CA -0.517 62.619 63.100 0.061 0.000 0.786 7 P CB 0.694 32.420 31.700 0.043 0.000 0.927 8 V N 4.319 124.291 119.914 0.097 0.000 2.487 8 V HA 0.351 4.470 4.120 -0.002 0.000 0.298 8 V C -0.193 176.002 176.094 0.168 0.000 1.028 8 V CA -0.518 61.852 62.300 0.115 0.000 0.860 8 V CB 1.637 33.533 31.823 0.121 0.000 0.991 8 V HN 0.367 nan 8.190 nan 0.000 0.427 9 I N 3.890 124.558 120.570 0.164 0.000 2.362 9 I HA 0.349 4.518 4.170 -0.002 0.000 0.289 9 I C -0.065 176.167 176.117 0.193 0.000 0.994 9 I CA -0.393 61.066 61.300 0.265 0.000 1.158 9 I CB 1.365 39.453 38.000 0.147 0.000 1.315 9 I HN 0.702 nan 8.210 nan 0.000 0.451 10 C N 5.751 125.139 119.300 0.148 0.000 2.271 10 C HA 0.560 5.019 4.460 -0.002 0.000 0.323 10 C C 1.454 176.330 174.990 -0.189 0.000 1.245 10 C CA -0.039 58.891 59.018 -0.148 0.000 1.548 10 C CB 0.091 27.646 27.740 -0.309 0.000 2.214 10 C HN 1.023 nan 8.230 nan 0.000 0.477 11 E N 2.673 122.835 120.200 -0.062 0.000 2.268 11 E HA -0.053 4.296 4.350 -0.002 0.000 0.195 11 E C 1.914 178.478 176.600 -0.059 0.000 0.995 11 E CA 1.723 58.102 56.400 -0.035 0.000 0.836 11 E CB -0.459 29.236 29.700 -0.008 0.000 0.763 11 E HN 1.102 nan 8.360 nan 0.000 0.491 12 S N -0.542 115.107 115.700 -0.086 0.000 2.558 12 S HA 0.646 5.115 4.470 -0.002 0.000 0.217 12 S C 1.339 175.883 174.600 -0.092 0.000 0.975 12 S CA 0.586 58.744 58.200 -0.070 0.000 0.912 12 S CB -0.053 63.114 63.200 -0.055 0.000 0.776 12 S HN 0.846 nan 8.310 nan 0.000 0.526 13 A N 1.370 124.083 122.820 -0.178 0.000 2.269 13 A HA 0.742 5.061 4.320 -0.002 0.000 0.319 13 A C -2.793 174.755 177.584 -0.061 0.000 1.110 13 A CA -1.704 50.230 52.037 -0.172 0.000 0.847 13 A CB 0.186 18.959 19.000 -0.380 0.000 1.161 13 A HN 0.169 nan 8.150 nan 0.000 0.497 14 P HA 0.282 nan 4.420 nan 0.000 0.270 14 P C -0.242 177.166 177.300 0.180 0.000 1.223 14 P CA 0.199 63.351 63.100 0.087 0.000 0.785 14 P CB 0.482 32.239 31.700 0.096 0.000 0.923 15 A N 2.174 125.069 122.820 0.124 0.000 2.445 15 A HA 0.460 4.778 4.320 -0.002 0.000 0.242 15 A C 0.486 178.097 177.584 0.046 0.000 1.075 15 A CA -0.006 52.093 52.037 0.104 0.000 0.777 15 A CB -0.498 18.518 19.000 0.027 0.000 1.013 15 A HN 0.604 nan 8.150 nan 0.000 0.493 16 A N 1.164 123.898 122.820 -0.144 0.000 2.511 16 A HA 0.461 4.780 4.320 -0.002 0.000 0.242 16 A C 1.308 178.680 177.584 -0.354 0.000 1.069 16 A CA 0.356 52.101 52.037 -0.486 0.000 0.763 16 A CB -0.103 18.190 19.000 -1.179 0.000 1.001 16 A HN 1.980 nan 8.150 nan 0.000 0.498 17 A N 1.643 124.380 122.820 -0.138 0.000 2.169 17 A HA 0.526 4.845 4.320 -0.002 0.000 0.212 17 A C 1.110 178.682 177.584 -0.020 0.000 1.153 17 A CA 1.440 53.480 52.037 0.006 0.000 0.756 17 A CB -0.397 18.689 19.000 0.144 0.000 0.813 17 A HN 2.022 nan 8.150 nan 0.000 0.471 18 A N -1.601 121.128 122.820 -0.151 0.000 2.535 18 A HA 0.627 4.945 4.320 -0.002 0.000 0.296 18 A C 0.120 177.561 177.584 -0.237 0.000 1.248 18 A CA 0.156 52.167 52.037 -0.044 0.000 0.686 18 A CB -0.069 19.066 19.000 0.225 0.000 1.315 18 A HN 0.329 nan 8.150 nan 0.000 0.460 19 S N 0.592 116.263 115.700 -0.047 0.000 3.900 19 S HA 0.501 4.970 4.470 -0.002 0.000 0.248 19 S C -0.983 173.636 174.600 0.031 0.000 1.310 19 S CA -0.002 58.159 58.200 -0.065 0.000 0.915 19 S CB -1.585 61.605 63.200 -0.017 0.000 1.588 19 S HN 1.007 nan 8.310 nan 0.000 0.472 20 Y N -0.538 119.723 120.300 -0.064 0.000 2.597 20 Y HA 0.741 5.289 4.550 -0.002 0.000 0.340 20 Y C -0.355 175.474 175.900 -0.119 0.000 1.097 20 Y CA -1.412 56.647 58.100 -0.069 0.000 1.037 20 Y CB 0.391 38.821 38.460 -0.051 0.000 1.305 20 Y HN 0.043 nan 8.280 nan 0.000 0.463 21 S N 1.431 117.208 115.700 0.129 0.000 2.646 21 S HA 0.187 4.656 4.470 -0.002 0.000 0.276 21 S C 0.658 175.315 174.600 0.096 0.000 1.222 21 S CA -0.659 57.547 58.200 0.010 0.000 1.014 21 S CB 0.397 63.629 63.200 0.053 0.000 0.991 21 S HN 0.796 nan 8.310 nan 0.000 0.533 22 H N 0.755 119.934 119.070 0.180 0.000 2.387 22 H HA 0.082 4.636 4.556 -0.002 0.000 0.299 22 H C 0.825 176.244 175.328 0.151 0.000 1.099 22 H CA 1.349 57.508 56.048 0.184 0.000 1.315 22 H CB 0.024 29.857 29.762 0.117 0.000 1.380 22 H HN 0.640 nan 8.280 nan 0.000 0.513 23 A N -0.088 122.870 122.820 0.230 0.000 2.610 23 A HA 0.560 4.878 4.320 -0.002 0.000 0.291 23 A C -1.316 176.362 177.584 0.156 0.000 1.086 23 A CA -0.677 51.469 52.037 0.182 0.000 0.677 23 A CB 2.116 21.212 19.000 0.160 0.000 1.278 23 A HN 0.107 nan 8.150 nan 0.000 0.414 24 M N 0.833 120.537 119.600 0.174 0.000 2.267 24 M HA 0.513 4.992 4.480 -0.002 0.000 0.289 24 M C -1.496 174.926 176.300 0.203 0.000 1.043 24 M CA -0.092 55.300 55.300 0.153 0.000 0.928 24 M CB 1.715 34.384 32.600 0.116 0.000 1.613 24 M HN 0.547 nan 8.290 nan 0.000 0.450 25 K N 2.947 123.436 120.400 0.148 0.000 2.156 25 K HA 0.751 5.070 4.320 -0.002 0.000 0.271 25 K C -1.412 175.272 176.600 0.140 0.000 0.995 25 K CA -0.938 55.438 56.287 0.149 0.000 0.890 25 K CB 2.298 34.855 32.500 0.095 0.000 1.073 25 K HN 0.517 nan 8.250 nan 0.000 0.454 26 V N 4.888 124.907 119.914 0.174 0.000 2.524 26 V HA 0.233 4.352 4.120 -0.002 0.000 0.297 26 V C -0.314 175.851 176.094 0.119 0.000 1.035 26 V CA -0.319 62.061 62.300 0.133 0.000 0.867 26 V CB 0.600 32.506 31.823 0.138 0.000 1.004 26 V HN 0.966 nan 8.190 nan 0.000 0.426 27 N N 4.728 123.474 118.700 0.078 0.000 1.293 27 N HA -0.280 4.459 4.740 -0.002 0.000 0.140 27 N C 0.927 176.471 175.510 0.058 0.000 0.753 27 N CA 2.170 55.257 53.050 0.061 0.000 0.979 27 N CB -0.809 37.715 38.487 0.062 0.000 1.228 27 N HN 1.002 nan 8.380 nan 0.000 0.509 28 N N 2.005 120.736 118.700 0.052 0.000 2.336 28 N HA 0.082 4.820 4.740 -0.002 0.000 0.189 28 N C 0.358 175.883 175.510 0.025 0.000 1.113 28 N CA 0.364 53.435 53.050 0.035 0.000 0.858 28 N CB 0.118 38.620 38.487 0.025 0.000 0.970 28 N HN 0.488 nan 8.380 nan 0.000 0.471 29 L N 0.944 122.195 121.223 0.046 0.000 2.343 29 L HA 0.526 4.865 4.340 -0.002 0.000 0.275 29 L C -0.175 176.697 176.870 0.003 0.000 1.056 29 L CA -0.852 53.979 54.840 -0.015 0.000 0.804 29 L CB 1.644 43.695 42.059 -0.013 0.000 1.203 29 L HN -0.121 nan 8.230 nan 0.000 0.440 30 I N 1.679 122.168 120.570 -0.134 0.000 2.418 30 I HA 0.319 4.487 4.170 -0.002 0.000 0.287 30 I C -1.091 174.907 176.117 -0.197 0.000 1.008 30 I CA -0.244 61.032 61.300 -0.039 0.000 1.104 30 I CB 1.658 39.654 38.000 -0.008 0.000 1.264 30 I HN 0.281 nan 8.210 nan 0.000 0.438 31 F N 6.567 126.544 119.950 0.045 0.000 2.388 31 F HA 0.470 4.996 4.527 -0.002 0.000 0.358 31 F C -0.258 175.574 175.800 0.052 0.000 1.122 31 F CA -0.599 57.427 58.000 0.043 0.000 1.056 31 F CB 1.135 40.155 39.000 0.033 0.000 1.155 31 F HN 0.170 nan 8.300 nan 0.000 0.461 32 L N 2.497 123.814 121.223 0.157 0.000 2.334 32 L HA 0.420 4.758 4.340 -0.002 0.000 0.277 32 L C 0.498 177.442 176.870 0.123 0.000 1.075 32 L CA 0.010 54.933 54.840 0.137 0.000 0.804 32 L CB 1.294 43.416 42.059 0.105 0.000 1.174 32 L HN 0.490 nan 8.230 nan 0.000 0.438 33 S N 0.671 116.434 115.700 0.104 0.000 2.593 33 S HA 0.413 4.882 4.470 -0.002 0.000 0.269 33 S C 0.465 175.072 174.600 0.012 0.000 1.334 33 S CA -0.400 57.797 58.200 -0.005 0.000 1.015 33 S CB 0.874 64.036 63.200 -0.065 0.000 0.912 33 S HN 0.836 nan 8.310 nan 0.000 0.541 34 G N 1.538 110.301 108.800 -0.063 0.000 2.380 34 G HA2 0.269 4.228 3.960 -0.002 0.000 0.242 34 G HA3 0.269 4.228 3.960 -0.002 0.000 0.242 34 G C -0.462 174.465 174.900 0.046 0.000 1.298 34 G CA -0.290 44.817 45.100 0.012 0.000 0.878 34 G HN 0.459 nan 8.290 nan 0.000 0.542 35 Q N 0.245 120.102 119.800 0.095 0.000 2.309 35 Q HA 0.545 4.884 4.340 -0.002 0.000 0.264 35 Q C 0.299 176.360 176.000 0.101 0.000 1.008 35 Q CA -0.505 55.364 55.803 0.109 0.000 0.853 35 Q CB 2.364 31.168 28.738 0.110 0.000 1.314 35 Q HN 0.709 nan 8.270 nan 0.000 0.448 36 I N -1.485 119.142 120.570 0.095 0.000 3.067 36 I HA 0.607 4.776 4.170 -0.002 0.000 0.312 36 I C -2.278 173.885 176.117 0.077 0.000 1.073 36 I CA -2.885 58.465 61.300 0.083 0.000 1.016 36 I CB 2.404 40.447 38.000 0.071 0.000 1.227 36 I HN 0.261 nan 8.210 nan 0.000 0.456 37 P HA 0.141 nan 4.420 nan 0.000 0.249 37 P C -0.734 176.596 177.300 0.049 0.000 1.737 37 P CA 0.177 63.313 63.100 0.060 0.000 1.128 37 P CB 0.121 31.856 31.700 0.058 0.000 1.942 38 V N 2.162 122.106 119.914 0.050 0.000 2.638 38 V HA 0.247 4.365 4.120 -0.002 0.000 0.306 38 V C 0.728 176.844 176.094 0.037 0.000 1.052 38 V CA -0.417 61.909 62.300 0.044 0.000 0.885 38 V CB 2.269 34.125 31.823 0.054 0.000 0.999 38 V HN 0.206 nan 8.190 nan 0.000 0.424 39 T N 6.824 121.395 114.554 0.029 0.000 2.802 39 T HA 0.172 4.521 4.350 -0.002 0.000 0.305 39 T C -1.387 173.325 174.700 0.020 0.000 1.053 39 T CA -0.675 61.437 62.100 0.021 0.000 1.058 39 T CB 1.123 70.001 68.868 0.017 0.000 0.988 39 T HN 0.608 nan 8.240 nan 0.000 0.539 40 P HA 0.053 nan 4.420 nan 0.000 0.230 40 P C 0.622 177.930 177.300 0.012 0.000 1.158 40 P CA 1.051 64.155 63.100 0.007 0.000 0.769 40 P CB -0.231 31.465 31.700 -0.007 0.000 0.807 41 D N -0.279 120.129 120.400 0.013 0.000 2.319 41 D HA -0.003 4.636 4.640 -0.002 0.000 0.230 41 D C 0.609 176.919 176.300 0.017 0.000 1.094 41 D CA -0.189 53.819 54.000 0.013 0.000 0.856 41 D CB -0.903 39.904 40.800 0.010 0.000 0.915 41 D HN 0.042 nan 8.370 nan 0.000 0.517 42 N N -1.353 117.361 118.700 0.023 0.000 2.754 42 N HA -0.100 4.639 4.740 -0.002 0.000 0.248 42 N C 0.118 175.643 175.510 0.025 0.000 1.093 42 N CA 1.271 54.338 53.050 0.028 0.000 0.699 42 N CB -1.977 36.525 38.487 0.026 0.000 1.016 42 N HN 0.942 nan 8.380 nan 0.000 0.552 43 K N 0.501 120.915 120.400 0.023 0.000 2.207 43 K HA 0.614 4.933 4.320 -0.002 0.000 0.255 43 K C 0.336 176.950 176.600 0.024 0.000 0.941 43 K CA -0.628 55.672 56.287 0.021 0.000 0.825 43 K CB 1.318 33.829 32.500 0.017 0.000 1.119 43 K HN 0.122 nan 8.250 nan 0.000 0.430 44 L N 2.497 123.735 121.223 0.024 0.000 2.453 44 L HA 0.155 4.493 4.340 -0.002 0.000 0.272 44 L C 0.416 177.301 176.870 0.024 0.000 1.182 44 L CA -0.267 54.589 54.840 0.026 0.000 0.858 44 L CB 0.940 43.014 42.059 0.025 0.000 1.120 44 L HN 0.531 nan 8.230 nan 0.000 0.474 45 V N 3.054 122.983 119.914 0.026 0.000 2.555 45 V HA 0.293 4.412 4.120 -0.002 0.000 0.286 45 V C 0.773 176.879 176.094 0.020 0.000 1.044 45 V CA -0.307 62.007 62.300 0.023 0.000 1.026 45 V CB 1.069 32.908 31.823 0.027 0.000 0.981 45 V HN 0.967 nan 8.190 nan 0.000 0.480 46 E N 2.700 122.910 120.200 0.017 0.000 2.191 46 E HA 0.783 5.132 4.350 -0.002 0.000 0.274 46 E C 0.363 176.971 176.600 0.013 0.000 0.948 46 E CA -0.032 56.377 56.400 0.015 0.000 0.802 46 E CB 1.758 31.466 29.700 0.015 0.000 1.137 46 E HN 1.600 nan 8.360 nan 0.000 0.397 47 G N 0.214 109.020 108.800 0.010 0.000 2.236 47 G HA2 0.343 4.302 3.960 -0.002 0.000 0.231 47 G HA3 0.343 4.302 3.960 -0.002 0.000 0.231 47 G C 0.479 175.380 174.900 0.002 0.000 1.334 47 G CA 0.362 45.468 45.100 0.009 0.000 1.137 47 G HN 1.740 nan 8.290 nan 0.000 0.482 48 S N -0.198 115.503 115.700 0.002 0.000 2.645 48 S HA 0.591 5.060 4.470 -0.002 0.000 0.266 48 S C 1.600 176.186 174.600 -0.024 0.000 1.258 48 S CA -0.092 58.104 58.200 -0.006 0.000 0.990 48 S CB 1.061 64.265 63.200 0.007 0.000 0.967 48 S HN 0.743 nan 8.310 nan 0.000 0.556 49 I N 1.063 121.599 120.570 -0.056 0.000 2.286 49 I HA -0.134 4.034 4.170 -0.002 0.000 0.248 49 I C 2.813 178.945 176.117 0.025 0.000 1.115 49 I CA 1.709 62.965 61.300 -0.072 0.000 1.392 49 I CB -2.268 35.653 38.000 -0.132 0.000 1.065 49 I HN 0.870 nan 8.210 nan 0.000 0.418 50 A N 0.653 123.488 122.820 0.025 0.000 1.902 50 A HA -0.208 4.110 4.320 -0.002 0.000 0.217 50 A C 2.000 179.603 177.584 0.033 0.000 1.181 50 A CA 1.829 53.883 52.037 0.028 0.000 0.623 50 A CB -0.541 18.469 19.000 0.016 0.000 0.818 50 A HN 0.361 nan 8.150 nan 0.000 0.443 51 D N -0.106 120.310 120.400 0.026 0.000 2.117 51 D HA -0.123 4.515 4.640 -0.002 0.000 0.197 51 D C 1.924 178.247 176.300 0.037 0.000 0.987 51 D CA 1.466 55.483 54.000 0.028 0.000 0.829 51 D CB -0.256 40.555 40.800 0.019 0.000 0.961 51 D HN 0.516 nan 8.370 nan 0.000 0.460 52 K N 0.821 121.245 120.400 0.041 0.000 2.057 52 K HA -0.003 4.316 4.320 -0.002 0.000 0.206 52 K C 2.196 178.854 176.600 0.098 0.000 1.050 52 K CA 1.036 57.357 56.287 0.057 0.000 0.935 52 K CB -0.060 32.465 32.500 0.042 0.000 0.715 52 K HN -0.001 nan 8.250 nan 0.000 0.439 53 A N 1.776 124.676 122.820 0.133 0.000 1.933 53 A HA -0.195 4.123 4.320 -0.002 0.000 0.218 53 A C 1.965 179.598 177.584 0.081 0.000 1.175 53 A CA 1.427 53.578 52.037 0.190 0.000 0.628 53 A CB -0.283 18.793 19.000 0.126 0.000 0.814 53 A HN 0.170 nan 8.150 nan 0.000 0.444 54 E N -0.631 119.601 120.200 0.053 0.000 2.077 54 E HA -0.237 4.112 4.350 -0.002 0.000 0.193 54 E C 2.175 178.770 176.600 -0.008 0.000 0.989 54 E CA 1.671 58.093 56.400 0.037 0.000 0.800 54 E CB -0.263 29.477 29.700 0.067 0.000 0.746 54 E HN 0.715 nan 8.360 nan 0.000 0.452 55 Q N 0.747 120.558 119.800 0.019 0.000 2.079 55 Q HA -0.081 4.258 4.340 -0.002 0.000 0.200 55 Q C 2.203 178.208 176.000 0.008 0.000 0.974 55 Q CA 1.034 56.844 55.803 0.012 0.000 0.840 55 Q CB -0.279 28.476 28.738 0.028 0.000 0.898 55 Q HN 0.068 nan 8.270 nan 0.000 0.430 56 V N 0.514 120.455 119.914 0.045 0.000 2.255 56 V HA -0.285 3.834 4.120 -0.002 0.000 0.247 56 V C 2.246 178.353 176.094 0.021 0.000 1.051 56 V CA 2.061 64.405 62.300 0.072 0.000 1.018 56 V CB -0.578 31.341 31.823 0.160 0.000 0.641 56 V HN 0.406 nan 8.190 nan 0.000 0.445 57 I N -0.630 119.904 120.570 -0.061 0.000 2.361 57 I HA -0.221 3.948 4.170 -0.002 0.000 0.251 57 I C 2.695 178.633 176.117 -0.298 0.000 1.133 57 I CA 1.074 62.230 61.300 -0.240 0.000 1.413 57 I CB -0.436 37.192 38.000 -0.621 0.000 1.073 57 I HN 0.338 nan 8.210 nan 0.000 0.424 58 Q N 0.701 120.362 119.800 -0.232 0.000 2.084 58 Q HA -0.159 4.180 4.340 -0.002 0.000 0.202 58 Q C 1.994 177.946 176.000 -0.080 0.000 0.978 58 Q CA 1.364 57.080 55.803 -0.146 0.000 0.844 58 Q CB -0.471 28.224 28.738 -0.072 0.000 0.898 58 Q HN 0.537 nan 8.270 nan 0.000 0.426 59 N N 0.566 119.239 118.700 -0.045 0.000 2.084 59 N HA -0.106 4.632 4.740 -0.002 0.000 0.190 59 N C 1.817 177.321 175.510 -0.010 0.000 1.030 59 N CA 0.797 53.836 53.050 -0.017 0.000 0.849 59 N CB -0.288 38.210 38.487 0.019 0.000 1.012 59 N HN 0.193 nan 8.380 nan 0.000 0.423 60 I N 1.608 122.180 120.570 0.002 0.000 2.208 60 I HA -0.232 3.936 4.170 -0.002 0.000 0.245 60 I C 2.300 178.420 176.117 0.005 0.000 1.097 60 I CA 1.092 62.410 61.300 0.031 0.000 1.363 60 I CB -0.825 37.217 38.000 0.070 0.000 1.051 60 I HN 0.242 nan 8.210 nan 0.000 0.413 61 K N 1.190 121.561 120.400 -0.048 0.000 2.032 61 K HA -0.208 4.111 4.320 -0.002 0.000 0.209 61 K C 1.835 178.419 176.600 -0.027 0.000 1.048 61 K CA 1.942 58.200 56.287 -0.049 0.000 0.927 61 K CB -0.111 32.335 32.500 -0.090 0.000 0.712 61 K HN 0.381 nan 8.250 nan 0.000 0.441 62 N N -0.293 118.386 118.700 -0.035 0.000 2.104 62 N HA -0.164 4.575 4.740 -0.002 0.000 0.190 62 N C 1.716 177.207 175.510 -0.032 0.000 1.024 62 N CA 1.319 54.347 53.050 -0.037 0.000 0.853 62 N CB 0.050 38.507 38.487 -0.052 0.000 1.008 62 N HN -0.029 nan 8.380 nan 0.000 0.424 63 V N 1.487 121.387 119.914 -0.024 0.000 2.427 63 V HA -0.184 3.934 4.120 -0.002 0.000 0.248 63 V C 2.161 178.270 176.094 0.024 0.000 1.051 63 V CA 1.307 63.607 62.300 0.000 0.000 1.048 63 V CB -0.511 31.337 31.823 0.042 0.000 0.666 63 V HN 0.310 nan 8.190 nan 0.000 0.456 64 L N 0.249 121.487 121.223 0.024 0.000 2.046 64 L HA -0.197 4.142 4.340 -0.002 0.000 0.208 64 L C 3.053 179.932 176.870 0.014 0.000 1.077 64 L CA 2.116 56.972 54.840 0.027 0.000 0.747 64 L CB -1.010 41.067 42.059 0.030 0.000 0.896 64 L HN 0.526 nan 8.230 nan 0.000 0.432 65 E N 0.394 120.596 120.200 0.003 0.000 2.085 65 E HA -0.202 4.146 4.350 -0.002 0.000 0.194 65 E C 2.217 178.819 176.600 0.003 0.000 0.994 65 E CA 1.488 57.886 56.400 -0.002 0.000 0.801 65 E CB -0.856 28.838 29.700 -0.010 0.000 0.743 65 E HN 0.587 nan 8.360 nan 0.000 0.453 66 A N 0.425 123.247 122.820 0.004 0.000 2.121 66 A HA 0.068 4.387 4.320 -0.002 0.000 0.218 66 A C 2.311 179.911 177.584 0.028 0.000 1.154 66 A CA 1.673 53.718 52.037 0.012 0.000 0.679 66 A CB -0.079 18.924 19.000 0.006 0.000 0.795 66 A HN 0.373 nan 8.150 nan 0.000 0.458 67 S N -0.306 115.413 115.700 0.032 0.000 2.597 67 S HA 0.131 4.600 4.470 -0.002 0.000 0.224 67 S C 0.548 175.165 174.600 0.028 0.000 0.955 67 S CA 0.061 58.285 58.200 0.040 0.000 0.933 67 S CB -0.517 62.713 63.200 0.050 0.000 0.788 67 S HN 0.769 nan 8.310 nan 0.000 0.488 68 N N 1.106 119.817 118.700 0.018 0.000 2.756 68 N HA -0.182 4.556 4.740 -0.002 0.000 0.248 68 N C -0.456 175.058 175.510 0.007 0.000 1.062 68 N CA 0.544 53.600 53.050 0.011 0.000 0.696 68 N CB -0.906 37.589 38.487 0.014 0.000 0.946 68 N HN 0.382 nan 8.380 nan 0.000 0.548 69 S N -1.070 114.633 115.700 0.005 0.000 2.903 69 S HA 0.871 5.340 4.470 -0.002 0.000 0.314 69 S C -1.149 173.449 174.600 -0.004 0.000 1.177 69 S CA 0.381 58.581 58.200 -0.000 0.000 0.859 69 S CB 2.038 65.242 63.200 0.007 0.000 1.265 69 S HN 0.681 nan 8.310 nan 0.000 0.584 70 S N -0.289 115.408 115.700 -0.005 0.000 2.611 70 S HA 0.460 4.928 4.470 -0.002 0.000 0.268 70 S C 0.500 175.108 174.600 0.013 0.000 1.156 70 S CA -0.812 57.383 58.200 -0.009 0.000 0.817 70 S CB 0.308 63.488 63.200 -0.033 0.000 1.122 70 S HN 0.554 nan 8.310 nan 0.000 0.466 71 L N 0.699 121.929 121.223 0.013 0.000 2.042 71 L HA -0.027 4.312 4.340 -0.002 0.000 0.210 71 L C 2.842 179.791 176.870 0.132 0.000 1.076 71 L CA 2.316 57.206 54.840 0.084 0.000 0.749 71 L CB -1.129 40.872 42.059 -0.098 0.000 0.893 71 L HN 1.024 nan 8.230 nan 0.000 0.432 72 D N -0.293 120.064 120.400 -0.072 0.000 2.392 72 D HA -0.099 4.540 4.640 -0.002 0.000 0.228 72 D C 2.062 177.962 176.300 -0.666 0.000 1.003 72 D CA 0.653 54.419 54.000 -0.390 0.000 0.917 72 D CB -0.321 40.324 40.800 -0.259 0.000 0.890 72 D HN 0.392 nan 8.370 nan 0.000 0.532 73 R N -0.753 119.613 120.500 -0.225 0.000 2.472 73 R HA 0.248 4.587 4.340 -0.002 0.000 0.279 73 R C -0.034 176.296 176.300 0.049 0.000 0.953 73 R CA -0.179 55.851 56.100 -0.116 0.000 1.088 73 R CB 1.404 31.667 30.300 -0.062 0.000 1.197 73 R HN 0.269 nan 8.270 nan 0.000 0.536 74 V N 1.292 121.319 119.914 0.189 0.000 2.572 74 V HA -0.020 4.098 4.120 -0.002 0.000 0.291 74 V C 1.314 177.525 176.094 0.194 0.000 1.039 74 V CA 0.293 62.706 62.300 0.188 0.000 1.055 74 V CB 1.650 33.607 31.823 0.224 0.000 0.969 74 V HN 0.013 nan 8.190 nan 0.000 0.482 75 V N 3.517 123.457 119.914 0.044 0.000 2.795 75 V HA 0.198 4.316 4.120 -0.002 0.000 0.243 75 V C 0.524 176.585 176.094 -0.056 0.000 1.069 75 V CA 0.879 63.181 62.300 0.004 0.000 1.089 75 V CB 0.198 32.004 31.823 -0.028 0.000 0.756 75 V HN 0.848 nan 8.190 nan 0.000 0.471 76 K N -0.186 120.168 120.400 -0.075 0.000 2.523 76 K HA 0.619 4.938 4.320 -0.002 0.000 0.257 76 K C -1.789 174.762 176.600 -0.080 0.000 0.932 76 K CA -0.341 55.897 56.287 -0.081 0.000 0.812 76 K CB 2.321 34.787 32.500 -0.057 0.000 1.326 76 K HN -0.133 nan 8.250 nan 0.000 0.433 77 V N 3.423 123.283 119.914 -0.090 0.000 2.656 77 V HA 0.528 4.647 4.120 -0.002 0.000 0.307 77 V C -1.073 174.965 176.094 -0.093 0.000 1.051 77 V CA -0.933 61.328 62.300 -0.064 0.000 0.893 77 V CB 2.107 33.900 31.823 -0.049 0.000 0.999 77 V HN 0.842 nan 8.190 nan 0.000 0.426 78 N N 3.789 122.430 118.700 -0.098 0.000 2.354 78 N HA 0.632 5.371 4.740 -0.002 0.000 0.287 78 N C -1.243 174.042 175.510 -0.376 0.000 1.016 78 N CA -0.551 52.341 53.050 -0.264 0.000 0.871 78 N CB 1.613 39.968 38.487 -0.220 0.000 1.299 78 N HN 0.432 nan 8.380 nan 0.000 0.482 79 I N 2.875 123.124 120.570 -0.535 0.000 2.378 79 I HA 0.394 4.563 4.170 -0.002 0.000 0.291 79 I C -0.786 174.908 176.117 -0.705 0.000 0.992 79 I CA -0.584 60.414 61.300 -0.503 0.000 1.154 79 I CB 0.384 38.101 38.000 -0.472 0.000 1.315 79 I HN 0.420 nan 8.210 nan 0.000 0.448 80 F N 6.307 126.169 119.950 -0.147 0.000 2.427 80 F HA 0.513 5.039 4.527 -0.001 0.000 0.348 80 F C 0.080 175.806 175.800 -0.123 0.000 1.125 80 F CA -0.544 57.393 58.000 -0.106 0.000 0.989 80 F CB 1.333 40.293 39.000 -0.066 0.000 1.165 80 F HN 0.122 nan 8.300 nan 0.000 0.442 81 L N 2.579 123.818 121.223 0.026 0.000 2.334 81 L HA 0.576 4.914 4.340 -0.002 0.000 0.275 81 L C 1.090 178.003 176.870 0.071 0.000 1.036 81 L CA -0.689 54.162 54.840 0.018 0.000 0.807 81 L CB 1.837 43.900 42.059 0.007 0.000 1.231 81 L HN 0.795 nan 8.230 nan 0.000 0.438 82 A N 1.054 123.932 122.820 0.098 0.000 2.123 82 A HA 0.216 4.535 4.320 -0.002 0.000 0.214 82 A C 0.657 178.283 177.584 0.071 0.000 1.152 82 A CA 1.226 53.315 52.037 0.088 0.000 0.728 82 A CB -0.536 18.525 19.000 0.100 0.000 0.814 82 A HN 0.859 nan 8.150 nan 0.000 0.464 83 D N -0.874 119.573 120.400 0.080 0.000 2.763 83 D HA 0.491 5.129 4.640 -0.002 0.000 0.235 83 D C 0.232 176.482 176.300 -0.084 0.000 1.334 83 D CA -0.221 53.744 54.000 -0.058 0.000 0.950 83 D CB 0.434 41.095 40.800 -0.232 0.000 1.433 83 D HN 0.076 nan 8.370 nan 0.000 0.580 84 I N 0.709 121.232 120.570 -0.077 0.000 2.530 84 I HA -0.162 4.007 4.170 -0.002 0.000 0.257 84 I C 1.630 177.725 176.117 -0.038 0.000 1.179 84 I CA 1.282 62.545 61.300 -0.062 0.000 1.440 84 I CB -0.040 37.895 38.000 -0.108 0.000 1.087 84 I HN 0.576 nan 8.210 nan 0.000 0.440 85 N N -0.094 118.526 118.700 -0.133 0.000 2.520 85 N HA -0.139 4.599 4.740 -0.002 0.000 0.185 85 N C 1.227 176.724 175.510 -0.021 0.000 1.068 85 N CA 0.756 53.745 53.050 -0.102 0.000 0.911 85 N CB -0.403 37.988 38.487 -0.161 0.000 0.961 85 N HN 0.518 nan 8.380 nan 0.000 0.446 86 H N -0.995 118.153 119.070 0.130 0.000 2.539 86 H HA 0.048 4.602 4.556 -0.003 0.000 0.267 86 H C 1.483 176.948 175.328 0.228 0.000 0.982 86 H CA -0.334 55.805 56.048 0.153 0.000 1.146 86 H CB -0.342 29.495 29.762 0.125 0.000 1.382 86 H HN 0.177 nan 8.280 nan 0.000 0.577 87 F N 2.194 122.230 119.950 0.143 0.000 2.027 87 F HA -0.320 4.206 4.527 -0.001 0.000 0.297 87 F C 2.502 178.404 175.800 0.169 0.000 1.129 87 F CA 1.840 59.914 58.000 0.123 0.000 1.195 87 F CB -0.508 38.518 39.000 0.043 0.000 0.960 87 F HN 0.168 nan 8.300 nan 0.000 0.485 88 A N -0.407 122.518 122.820 0.176 0.000 1.865 88 A HA -0.282 4.036 4.320 -0.002 0.000 0.217 88 A C 2.248 179.846 177.584 0.024 0.000 1.191 88 A CA 1.975 54.028 52.037 0.026 0.000 0.623 88 A CB -1.213 17.852 19.000 0.110 0.000 0.826 88 A HN 0.620 nan 8.150 nan 0.000 0.444 89 E N -1.373 118.891 120.200 0.106 0.000 2.051 89 E HA -0.216 4.133 4.350 -0.002 0.000 0.192 89 E C 1.814 178.458 176.600 0.073 0.000 0.991 89 E CA 1.413 57.866 56.400 0.088 0.000 0.799 89 E CB -0.301 29.473 29.700 0.123 0.000 0.748 89 E HN 0.583 nan 8.360 nan 0.000 0.449 90 F N 2.104 122.064 119.950 0.016 0.000 2.095 90 F HA -0.257 4.269 4.527 -0.001 0.000 0.298 90 F C 1.899 177.693 175.800 -0.010 0.000 1.104 90 F CA 1.877 59.885 58.000 0.012 0.000 1.232 90 F CB -0.365 38.641 39.000 0.010 0.000 0.987 90 F HN 0.054 nan 8.300 nan 0.000 0.475 91 N N 0.403 119.048 118.700 -0.092 0.000 2.137 91 N HA -0.201 4.538 4.740 -0.002 0.000 0.190 91 N C 2.134 177.576 175.510 -0.112 0.000 1.017 91 N CA 1.701 54.640 53.050 -0.186 0.000 0.859 91 N CB -0.848 37.441 38.487 -0.328 0.000 1.002 91 N HN 0.517 nan 8.380 nan 0.000 0.428 92 S N -0.574 115.069 115.700 -0.095 0.000 2.428 92 S HA 0.002 4.471 4.470 -0.002 0.000 0.230 92 S C 2.043 176.601 174.600 -0.071 0.000 1.014 92 S CA 0.610 58.774 58.200 -0.060 0.000 0.957 92 S CB -0.392 62.785 63.200 -0.038 0.000 0.784 92 S HN 0.040 nan 8.310 nan 0.000 0.499 93 V N 0.401 120.245 119.914 -0.116 0.000 2.446 93 V HA -0.005 4.114 4.120 -0.002 0.000 0.244 93 V C 2.136 178.210 176.094 -0.034 0.000 1.039 93 V CA 1.417 63.666 62.300 -0.086 0.000 1.045 93 V CB -0.951 30.808 31.823 -0.107 0.000 0.681 93 V HN 0.569 nan 8.190 nan 0.000 0.459 94 Y N 1.801 121.905 120.300 -0.325 0.000 2.151 94 Y HA -0.303 4.244 4.550 -0.004 0.000 0.284 94 Y C 2.366 178.300 175.900 0.058 0.000 1.166 94 Y CA 1.719 59.724 58.100 -0.158 0.000 1.163 94 Y CB -0.411 37.860 38.460 -0.315 0.000 0.974 94 Y HN 0.180 nan 8.280 nan 0.000 0.511 95 A N -0.002 122.873 122.820 0.092 0.000 2.070 95 A HA -0.180 4.139 4.320 -0.002 0.000 0.220 95 A C 2.133 179.654 177.584 -0.104 0.000 1.159 95 A CA 1.647 53.699 52.037 0.025 0.000 0.656 95 A CB -0.524 18.490 19.000 0.024 0.000 0.800 95 A HN 0.560 nan 8.150 nan 0.000 0.453 96 K N -1.703 118.588 120.400 -0.182 0.000 2.148 96 K HA -0.110 4.209 4.320 -0.002 0.000 0.204 96 K C 1.313 177.559 176.600 -0.590 0.000 1.050 96 K CA 1.598 57.653 56.287 -0.386 0.000 0.942 96 K CB -0.219 31.973 32.500 -0.513 0.000 0.724 96 K HN 0.705 nan 8.250 nan 0.000 0.446 97 Y N -1.286 118.778 120.300 -0.394 0.000 2.503 97 Y HA 0.155 4.705 4.550 0.000 0.000 0.277 97 Y C 0.246 175.596 175.900 -0.916 0.000 1.102 97 Y CA -0.056 57.638 58.100 -0.676 0.000 1.261 97 Y CB 0.596 38.530 38.460 -0.878 0.000 1.096 97 Y HN -0.162 nan 8.280 nan 0.000 0.546 98 F N 0.529 120.364 119.950 -0.192 0.000 2.552 98 F HA 0.317 4.842 4.527 -0.003 0.000 0.369 98 F C 0.434 176.165 175.800 -0.114 0.000 1.112 98 F CA -0.585 57.307 58.000 -0.181 0.000 1.129 98 F CB 0.608 39.382 39.000 -0.376 0.000 1.360 98 F HN -0.040 nan 8.300 nan 0.000 0.473 99 N N 0.610 119.339 118.700 0.048 0.000 3.170 99 N HA -0.098 4.641 4.740 -0.002 0.000 0.235 99 N C 1.779 177.317 175.510 0.046 0.000 1.037 99 N CA 0.680 53.746 53.050 0.026 0.000 1.160 99 N CB 0.381 38.850 38.487 -0.030 0.000 1.606 99 N HN 0.416 nan 8.380 nan 0.000 0.580 100 T N -0.729 113.852 114.554 0.044 0.000 2.821 100 T HA -0.167 4.182 4.350 -0.002 0.000 0.267 100 T C 0.283 175.055 174.700 0.119 0.000 1.046 100 T CA 1.231 63.367 62.100 0.061 0.000 1.139 100 T CB -0.455 68.440 68.868 0.044 0.000 0.871 100 T HN 0.336 nan 8.240 nan 0.000 0.454 101 H N 1.248 120.353 119.070 0.059 0.000 2.519 101 H HA 0.512 5.067 4.556 -0.003 0.000 0.316 101 H C -0.876 174.541 175.328 0.149 0.000 1.065 101 H CA -0.535 55.570 56.048 0.094 0.000 1.264 101 H CB 0.487 30.316 29.762 0.111 0.000 1.413 101 H HN 0.113 nan 8.280 nan 0.000 0.465 102 K N 7.008 127.213 120.400 -0.324 0.000 2.527 102 K HA 0.289 4.607 4.320 -0.002 0.000 0.240 102 K C -2.552 173.833 176.600 -0.359 0.000 0.989 102 K CA -1.829 54.322 56.287 -0.227 0.000 0.985 102 K CB 1.355 33.813 32.500 -0.070 0.000 1.221 102 K HN 0.536 nan 8.250 nan 0.000 0.458 103 P HA 0.001 nan 4.420 nan 0.000 0.271 103 P C -0.481 176.714 177.300 -0.175 0.000 1.233 103 P CA -0.337 62.578 63.100 -0.307 0.000 0.789 103 P CB 0.580 32.071 31.700 -0.348 0.000 0.951 104 A N 1.942 124.689 122.820 -0.122 0.000 2.406 104 A HA 0.438 4.756 4.320 -0.002 0.000 0.243 104 A C 0.301 177.832 177.584 -0.089 0.000 1.082 104 A CA 0.339 52.328 52.037 -0.081 0.000 0.786 104 A CB -0.084 18.882 19.000 -0.058 0.000 1.029 104 A HN 0.601 nan 8.150 nan 0.000 0.495 105 R N -0.171 120.284 120.500 -0.076 0.000 2.663 105 R HA 0.568 4.907 4.340 -0.002 0.000 0.267 105 R C -1.554 174.689 176.300 -0.094 0.000 1.038 105 R CA -0.322 55.720 56.100 -0.097 0.000 0.886 105 R CB 1.945 32.176 30.300 -0.114 0.000 1.249 105 R HN 0.773 nan 8.270 nan 0.000 0.463 106 S N 0.667 116.287 115.700 -0.133 0.000 2.549 106 S HA 0.635 5.104 4.470 -0.002 0.000 0.280 106 S C -1.749 172.725 174.600 -0.210 0.000 1.109 106 S CA -0.557 57.559 58.200 -0.141 0.000 0.905 106 S CB 1.888 65.003 63.200 -0.141 0.000 1.081 106 S HN 0.625 nan 8.310 nan 0.000 0.477 107 C N 3.337 122.536 119.300 -0.168 0.000 2.701 107 C HA 0.868 5.326 4.460 -0.002 0.000 0.336 107 C C -1.091 173.801 174.990 -0.164 0.000 1.123 107 C CA -0.212 58.696 59.018 -0.183 0.000 1.326 107 C CB -0.235 27.517 27.740 0.019 0.000 1.833 107 C HN 0.883 nan 8.230 nan 0.000 0.473 108 V N 2.768 122.566 119.914 -0.192 0.000 3.159 108 V HA 1.008 5.127 4.120 -0.002 0.000 0.308 108 V C -0.294 175.777 176.094 -0.039 0.000 1.190 108 V CA -0.421 61.819 62.300 -0.100 0.000 1.037 108 V CB 1.540 33.340 31.823 -0.038 0.000 1.060 108 V HN 1.506 nan 8.190 nan 0.000 0.437 109 A N 2.229 125.037 122.820 -0.021 0.000 2.271 109 A HA 0.885 5.203 4.320 -0.002 0.000 0.317 109 A C -0.066 177.541 177.584 0.038 0.000 1.245 109 A CA -0.098 51.944 52.037 0.009 0.000 0.857 109 A CB 0.994 19.979 19.000 -0.026 0.000 1.175 109 A HN 2.213 nan 8.150 nan 0.000 0.512 110 V N 0.003 119.960 119.914 0.072 0.000 3.302 110 V HA 0.824 4.943 4.120 -0.002 0.000 0.316 110 V C 1.241 177.349 176.094 0.024 0.000 1.111 110 V CA 0.089 62.422 62.300 0.055 0.000 1.029 110 V CB 0.932 32.793 31.823 0.063 0.000 1.170 110 V HN 1.168 nan 8.190 nan 0.000 0.452 111 A N 0.613 123.438 122.820 0.008 0.000 1.872 111 A HA 0.695 5.014 4.320 -0.002 0.000 0.214 111 A C 1.239 178.826 177.584 0.005 0.000 1.187 111 A CA 1.390 53.429 52.037 0.003 0.000 0.614 111 A CB -0.566 18.431 19.000 -0.005 0.000 0.826 111 A HN 2.188 nan 8.150 nan 0.000 0.442 112 A N -1.969 120.850 122.820 -0.002 0.000 2.612 112 A HA 0.675 4.994 4.320 -0.002 0.000 0.293 112 A C -1.205 176.371 177.584 -0.013 0.000 1.075 112 A CA -0.513 51.525 52.037 0.001 0.000 0.680 112 A CB 0.611 19.610 19.000 -0.002 0.000 1.279 112 A HN 0.318 nan 8.150 nan 0.000 0.411 113 L N 0.413 121.633 121.223 -0.004 0.000 2.309 113 L HA 0.571 4.909 4.340 -0.002 0.000 0.261 113 L C -2.407 174.459 176.870 -0.006 0.000 1.021 113 L CA -2.342 52.488 54.840 -0.016 0.000 0.823 113 L CB 2.259 44.320 42.059 0.004 0.000 1.366 113 L HN 0.437 nan 8.230 nan 0.000 0.423 114 P HA 0.140 nan 4.420 nan 0.000 0.266 114 P C 0.152 177.465 177.300 0.021 0.000 1.195 114 P CA 0.085 63.190 63.100 0.008 0.000 0.768 114 P CB 0.315 32.025 31.700 0.017 0.000 0.838 115 L N 1.122 122.358 121.223 0.022 0.000 4.625 115 L HA -0.304 4.035 4.340 -0.002 0.000 0.428 115 L C 1.204 178.088 176.870 0.024 0.000 1.129 115 L CA 0.618 55.473 54.840 0.024 0.000 0.978 115 L CB -2.538 39.539 42.059 0.031 0.000 2.043 115 L HN 0.859 nan 8.230 nan 0.000 0.847 116 G N -0.464 108.349 108.800 0.021 0.000 2.179 116 G HA2 -0.238 3.721 3.960 -0.002 0.000 0.257 116 G HA3 -0.238 3.721 3.960 -0.002 0.000 0.257 116 G C 0.385 175.304 174.900 0.031 0.000 1.010 116 G CA 0.756 45.870 45.100 0.024 0.000 0.736 116 G HN 1.104 nan 8.290 nan 0.000 0.513 117 V N -3.129 116.805 119.914 0.032 0.000 3.185 117 V HA 0.540 4.658 4.120 -0.002 0.000 0.305 117 V C 1.197 177.318 176.094 0.045 0.000 1.090 117 V CA 0.506 62.829 62.300 0.038 0.000 1.107 117 V CB 1.030 32.878 31.823 0.041 0.000 1.061 117 V HN 0.035 nan 8.190 nan 0.000 0.480 118 D N 1.540 121.967 120.400 0.045 0.000 2.349 118 D HA 0.203 4.841 4.640 -0.002 0.000 0.215 118 D C 0.515 176.851 176.300 0.060 0.000 1.016 118 D CA 1.219 55.254 54.000 0.057 0.000 0.870 118 D CB 0.205 41.008 40.800 0.005 0.000 0.917 118 D HN 0.819 nan 8.370 nan 0.000 0.524 119 M N -1.902 117.726 119.600 0.048 0.000 2.694 119 M HA 0.433 4.912 4.480 -0.002 0.000 0.276 119 M C -1.839 174.497 176.300 0.060 0.000 1.167 119 M CA -0.818 54.499 55.300 0.028 0.000 0.849 119 M CB 2.988 35.572 32.600 -0.027 0.000 1.705 119 M HN -0.314 nan 8.290 nan 0.000 0.504 120 E N 2.129 122.384 120.200 0.091 0.000 2.290 120 E HA 0.692 5.040 4.350 -0.002 0.000 0.274 120 E C -2.137 174.579 176.600 0.192 0.000 0.889 120 E CA -0.656 55.827 56.400 0.140 0.000 0.760 120 E CB 2.868 32.643 29.700 0.125 0.000 1.206 120 E HN 0.839 nan 8.360 nan 0.000 0.419 121 M N 4.350 124.048 119.600 0.163 0.000 2.326 121 M HA 0.387 4.865 4.480 -0.002 0.000 0.306 121 M C -1.472 174.925 176.300 0.162 0.000 1.054 121 M CA -0.296 55.097 55.300 0.155 0.000 0.922 121 M CB 1.537 34.251 32.600 0.190 0.000 1.632 121 M HN 0.569 nan 8.290 nan 0.000 0.436 122 E N 3.809 124.103 120.200 0.157 0.000 2.339 122 E HA 0.970 5.318 4.350 -0.002 0.000 0.262 122 E C -1.658 175.002 176.600 0.099 0.000 0.934 122 E CA -1.222 55.260 56.400 0.137 0.000 0.802 122 E CB 2.306 32.108 29.700 0.169 0.000 1.275 122 E HN 0.779 nan 8.360 nan 0.000 0.427 123 A N 0.724 123.593 122.820 0.083 0.000 2.586 123 A HA 0.669 4.988 4.320 -0.002 0.000 0.290 123 A C -1.591 175.985 177.584 -0.013 0.000 1.086 123 A CA -0.851 51.208 52.037 0.036 0.000 0.665 123 A CB 1.139 20.171 19.000 0.053 0.000 1.279 123 A HN 0.553 nan 8.150 nan 0.000 0.423 124 I N 0.033 120.551 120.570 -0.087 0.000 2.582 124 I HA 0.687 4.856 4.170 -0.002 0.000 0.292 124 I C 0.173 176.190 176.117 -0.166 0.000 1.066 124 I CA -0.471 60.679 61.300 -0.251 0.000 1.053 124 I CB 2.143 39.921 38.000 -0.369 0.000 1.241 124 I HN 0.970 nan 8.210 nan 0.000 0.421 125 A N 3.961 126.676 122.820 -0.175 0.000 2.527 125 A HA 0.961 5.279 4.320 -0.002 0.000 0.293 125 A C -1.162 176.370 177.584 -0.087 0.000 1.117 125 A CA -0.689 51.301 52.037 -0.078 0.000 0.723 125 A CB 1.739 20.729 19.000 -0.016 0.000 1.313 125 A HN 0.762 nan 8.150 nan 0.000 0.411 126 A N 0.157 122.953 122.820 -0.040 0.000 2.305 126 A HA 0.630 4.948 4.320 -0.002 0.000 0.322 126 A C 0.024 177.598 177.584 -0.017 0.000 1.187 126 A CA -0.335 51.684 52.037 -0.030 0.000 0.825 126 A CB 0.344 19.334 19.000 -0.015 0.000 1.164 126 A HN 0.877 nan 8.150 nan 0.000 0.498 127 E N 1.175 121.371 120.200 -0.008 0.000 2.383 127 E HA 0.445 4.794 4.350 -0.002 0.000 0.264 127 E C 1.184 177.782 176.600 -0.003 0.000 1.050 127 E CA 0.001 56.401 56.400 0.000 0.000 0.896 127 E CB 0.495 30.201 29.700 0.011 0.000 0.982 127 E HN 0.899 nan 8.360 nan 0.000 0.424 128 R N 0.000 120.497 120.500 -0.005 0.000 2.786 128 R HA 0.000 4.339 4.340 -0.002 0.000 0.208 128 R CA 0.000 56.095 56.100 -0.009 0.000 0.921 128 R CB 0.000 30.296 30.300 -0.007 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535