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 3km2_1_G DATA FIRST_RESID 1 DATA SEQUENCE ATKKAVAVLK GNSNVEGVVT LSQDDDGPTT VNVRITGLAP GLHGFHLHEY DATA SEQUENCE GDTTNGcMST GAHFNPNKLT HGAPGDEIRH AGDLGNIVAN ADGVAEVTLV DATA SEQUENCE DNQIPLTGPN SVVGRALVVH ELEDDLGKGG HELSLTTGNA GGRLAcGVVG DATA SEQUENCE LTP 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.587 177.584 0.005 0.000 1.274 1 A CA 0.000 52.040 52.037 0.005 0.000 0.836 1 A CB 0.000 19.003 19.000 0.005 0.000 0.831 2 T N 2.919 117.475 114.554 0.005 0.000 2.806 2 T HA 0.453 4.802 4.350 -0.002 0.000 0.290 2 T C -0.060 174.642 174.700 0.005 0.000 0.966 2 T CA -0.125 61.979 62.100 0.005 0.000 1.060 2 T CB 0.634 69.505 68.868 0.005 0.000 0.927 2 T HN 0.439 nan 8.240 nan 0.000 0.485 3 K N 3.444 123.847 120.400 0.005 0.000 2.164 3 K HA 0.627 4.946 4.320 -0.002 0.000 0.258 3 K C -0.597 176.006 176.600 0.004 0.000 0.951 3 K CA -0.924 55.365 56.287 0.004 0.000 0.844 3 K CB 2.174 34.677 32.500 0.004 0.000 1.099 3 K HN 0.437 nan 8.250 nan 0.000 0.435 4 K N 0.417 120.819 120.400 0.003 0.000 2.469 4 K HA 0.701 5.020 4.320 -0.002 0.000 0.254 4 K C -1.351 175.249 176.600 0.001 0.000 0.939 4 K CA -0.752 55.537 56.287 0.003 0.000 0.812 4 K CB 2.457 34.959 32.500 0.003 0.000 1.301 4 K HN 0.811 nan 8.250 nan 0.000 0.433 5 A N 1.191 124.013 122.820 0.003 0.000 2.566 5 A HA 0.826 5.144 4.320 -0.002 0.000 0.292 5 A C -1.724 175.863 177.584 0.005 0.000 1.112 5 A CA -0.700 51.337 52.037 -0.000 0.000 0.707 5 A CB 1.961 20.957 19.000 -0.006 0.000 1.302 5 A HN 0.407 nan 8.150 nan 0.000 0.409 6 V N -0.697 119.218 119.914 0.003 0.000 3.114 6 V HA 0.912 5.031 4.120 -0.002 0.000 0.308 6 V C -0.868 175.230 176.094 0.007 0.000 1.168 6 V CA 0.123 62.427 62.300 0.008 0.000 1.015 6 V CB 2.096 33.922 31.823 0.005 0.000 1.050 6 V HN 2.196 nan 8.190 nan 0.000 0.433 7 A N 3.908 126.737 122.820 0.015 0.000 2.427 7 A HA 0.798 5.117 4.320 -0.002 0.000 0.298 7 A C -1.472 176.121 177.584 0.014 0.000 1.036 7 A CA -0.456 51.589 52.037 0.012 0.000 0.701 7 A CB 1.932 20.943 19.000 0.020 0.000 1.250 7 A HN 1.047 nan 8.150 nan 0.000 0.412 8 V N 3.644 123.561 119.914 0.004 0.000 2.328 8 V HA 0.293 4.412 4.120 -0.002 0.000 0.278 8 V C -0.641 175.451 176.094 -0.003 0.000 1.021 8 V CA -0.395 61.905 62.300 0.001 0.000 0.838 8 V CB 0.842 32.663 31.823 -0.005 0.000 0.999 8 V HN 0.716 nan 8.190 nan 0.000 0.447 9 L N 6.782 128.005 121.223 0.001 0.000 2.313 9 L HA 0.498 4.837 4.340 -0.002 0.000 0.282 9 L C 0.324 177.183 176.870 -0.018 0.000 1.092 9 L CA 0.591 55.427 54.840 -0.006 0.000 0.831 9 L CB 0.418 42.483 42.059 0.010 0.000 1.159 9 L HN 0.586 nan 8.230 nan 0.000 0.442 10 K N 1.472 121.857 120.400 -0.025 0.000 2.495 10 K HA 0.922 5.241 4.320 -0.002 0.000 0.268 10 K C -0.434 176.147 176.600 -0.031 0.000 1.008 10 K CA -1.008 55.264 56.287 -0.026 0.000 0.882 10 K CB 2.729 35.217 32.500 -0.020 0.000 1.443 10 K HN 0.672 nan 8.250 nan 0.000 0.447 11 G N 0.123 108.906 108.800 -0.028 0.000 2.489 11 G HA2 0.084 4.043 3.960 -0.002 0.000 0.305 11 G HA3 0.084 4.043 3.960 -0.002 0.000 0.305 11 G C -1.334 173.554 174.900 -0.019 0.000 1.311 11 G CA -0.688 44.395 45.100 -0.028 0.000 0.813 11 G HN 0.411 nan 8.290 nan 0.000 0.480 12 N N 1.184 119.874 118.700 -0.016 0.000 3.243 12 N HA 0.353 5.092 4.740 -0.002 0.000 0.310 12 N C 0.346 175.853 175.510 -0.005 0.000 1.313 12 N CA 0.653 53.698 53.050 -0.008 0.000 1.204 12 N CB -0.030 38.455 38.487 -0.004 0.000 1.483 12 N HN 0.787 nan 8.380 nan 0.000 0.553 13 S N -1.156 114.539 115.700 -0.009 0.000 3.319 13 S HA 0.299 4.768 4.470 -0.002 0.000 0.310 13 S C -0.183 174.411 174.600 -0.011 0.000 1.223 13 S CA -0.706 57.490 58.200 -0.007 0.000 1.189 13 S CB 1.025 64.222 63.200 -0.005 0.000 1.514 13 S HN 0.041 nan 8.310 nan 0.000 0.554 14 N N 0.259 118.952 118.700 -0.013 0.000 2.282 14 N HA 0.370 5.109 4.740 -0.002 0.000 0.240 14 N C -0.972 174.522 175.510 -0.027 0.000 1.182 14 N CA 0.126 53.166 53.050 -0.017 0.000 0.874 14 N CB 1.018 39.498 38.487 -0.012 0.000 1.126 14 N HN 0.409 nan 8.380 nan 0.000 0.516 15 V N 1.070 120.964 119.914 -0.034 0.000 2.383 15 V HA 0.322 4.441 4.120 -0.002 0.000 0.275 15 V C 0.246 176.315 176.094 -0.043 0.000 1.036 15 V CA -0.324 61.946 62.300 -0.050 0.000 0.889 15 V CB 1.665 33.449 31.823 -0.065 0.000 0.985 15 V HN 0.059 nan 8.190 nan 0.000 0.459 16 E N 2.093 122.267 120.200 -0.043 0.000 2.369 16 E HA 0.847 5.196 4.350 -0.002 0.000 0.270 16 E C -0.092 176.485 176.600 -0.039 0.000 0.909 16 E CA -0.526 55.853 56.400 -0.035 0.000 0.775 16 E CB 2.638 32.321 29.700 -0.028 0.000 1.270 16 E HN 0.871 nan 8.360 nan 0.000 0.445 17 G N -0.276 108.507 108.800 -0.028 0.000 2.495 17 G HA2 0.497 4.456 3.960 -0.002 0.000 0.294 17 G HA3 0.497 4.456 3.960 -0.002 0.000 0.294 17 G C -1.735 173.157 174.900 -0.014 0.000 1.397 17 G CA -0.471 44.611 45.100 -0.029 0.000 0.790 17 G HN 0.336 nan 8.290 nan 0.000 0.486 18 V N -0.507 119.398 119.914 -0.015 0.000 2.789 18 V HA 0.747 4.866 4.120 -0.002 0.000 0.311 18 V C -0.582 175.516 176.094 0.007 0.000 1.073 18 V CA -0.692 61.607 62.300 -0.002 0.000 0.921 18 V CB 1.891 33.710 31.823 -0.008 0.000 1.009 18 V HN 0.742 nan 8.190 nan 0.000 0.426 19 V N 2.808 122.741 119.914 0.033 0.000 2.638 19 V HA 0.675 4.794 4.120 -0.002 0.000 0.306 19 V C -0.022 176.099 176.094 0.044 0.000 1.052 19 V CA -0.474 61.861 62.300 0.057 0.000 0.885 19 V CB 2.316 34.228 31.823 0.148 0.000 0.999 19 V HN 1.033 nan 8.190 nan 0.000 0.424 20 T N 3.000 117.575 114.554 0.035 0.000 2.855 20 T HA 0.874 5.223 4.350 -0.002 0.000 0.281 20 T C -0.984 173.736 174.700 0.033 0.000 1.007 20 T CA -0.650 61.465 62.100 0.026 0.000 1.009 20 T CB 1.565 70.441 68.868 0.013 0.000 0.983 20 T HN 0.232 nan 8.240 nan 0.000 0.455 21 L N 2.566 123.805 121.223 0.027 0.000 2.362 21 L HA 0.823 5.162 4.340 -0.002 0.000 0.271 21 L C 0.149 177.029 176.870 0.017 0.000 1.002 21 L CA -0.551 54.305 54.840 0.027 0.000 0.818 21 L CB 2.328 44.402 42.059 0.024 0.000 1.298 21 L HN 1.066 nan 8.230 nan 0.000 0.420 22 S N 1.401 117.111 115.700 0.018 0.000 2.541 22 S HA 0.890 5.359 4.470 -0.002 0.000 0.271 22 S C -1.148 173.461 174.600 0.015 0.000 1.133 22 S CA -0.760 57.448 58.200 0.013 0.000 0.876 22 S CB 2.104 65.311 63.200 0.011 0.000 1.105 22 S HN 0.702 nan 8.310 nan 0.000 0.470 23 Q N 0.619 120.426 119.800 0.012 0.000 2.511 23 Q HA 0.655 4.994 4.340 -0.002 0.000 0.289 23 Q C -2.187 173.819 176.000 0.011 0.000 1.021 23 Q CA -0.903 54.908 55.803 0.013 0.000 0.785 23 Q CB 1.943 30.690 28.738 0.015 0.000 1.472 23 Q HN 0.667 nan 8.270 nan 0.000 0.411 24 D N 2.486 122.893 120.400 0.011 0.000 2.549 24 D HA 0.297 4.936 4.640 -0.002 0.000 0.251 24 D C -0.725 175.581 176.300 0.010 0.000 1.153 24 D CA -0.146 53.859 54.000 0.009 0.000 0.861 24 D CB 1.114 41.919 40.800 0.008 0.000 1.207 24 D HN 0.684 nan 8.370 nan 0.000 0.543 25 D N 1.577 121.983 120.400 0.010 0.000 3.555 25 D HA -0.247 4.392 4.640 -0.002 0.000 0.215 25 D C 0.601 176.909 176.300 0.013 0.000 1.480 25 D CA 0.418 54.424 54.000 0.010 0.000 1.126 25 D CB -0.660 40.146 40.800 0.009 0.000 0.676 25 D HN 0.572 nan 8.370 nan 0.000 0.824 26 D N 1.119 121.526 120.400 0.013 0.000 2.392 26 D HA 0.121 4.760 4.640 -0.002 0.000 0.228 26 D C 1.093 177.402 176.300 0.015 0.000 1.003 26 D CA 1.331 55.340 54.000 0.015 0.000 0.917 26 D CB -0.457 40.351 40.800 0.013 0.000 0.890 26 D HN 0.572 nan 8.370 nan 0.000 0.532 27 G N 0.250 109.059 108.800 0.014 0.000 2.794 27 G HA2 0.178 4.137 3.960 -0.002 0.000 0.249 27 G HA3 0.178 4.137 3.960 -0.002 0.000 0.249 27 G C -2.226 172.684 174.900 0.018 0.000 1.236 27 G CA -0.895 44.214 45.100 0.014 0.000 0.880 27 G HN 0.179 nan 8.290 nan 0.000 0.586 28 P HA 0.244 nan 4.420 nan 0.000 0.274 28 P C -0.116 177.198 177.300 0.023 0.000 1.237 28 P CA -0.126 62.987 63.100 0.022 0.000 0.793 28 P CB 0.704 32.416 31.700 0.020 0.000 0.977 29 T N 1.333 115.905 114.554 0.029 0.000 2.771 29 T HA 0.313 4.662 4.350 -0.002 0.000 0.291 29 T C -0.015 174.705 174.700 0.033 0.000 0.954 29 T CA -0.247 61.871 62.100 0.030 0.000 1.045 29 T CB -0.092 68.796 68.868 0.033 0.000 0.917 29 T HN 0.224 nan 8.240 nan 0.000 0.484 30 T N 3.256 117.827 114.554 0.029 0.000 2.771 30 T HA 0.422 4.771 4.350 -0.002 0.000 0.291 30 T C -0.023 174.700 174.700 0.039 0.000 0.954 30 T CA -0.508 61.610 62.100 0.030 0.000 1.045 30 T CB 0.680 69.560 68.868 0.021 0.000 0.917 30 T HN 0.321 nan 8.240 nan 0.000 0.484 31 V N 5.309 125.254 119.914 0.051 0.000 2.350 31 V HA 0.333 4.452 4.120 -0.002 0.000 0.285 31 V C -0.186 175.935 176.094 0.045 0.000 1.014 31 V CA -1.071 61.271 62.300 0.070 0.000 0.831 31 V CB 1.205 33.105 31.823 0.129 0.000 1.000 31 V HN 0.798 nan 8.190 nan 0.000 0.433 32 N N 4.193 122.910 118.700 0.028 0.000 2.426 32 N HA 0.447 5.186 4.740 -0.002 0.000 0.257 32 N C -0.717 174.780 175.510 -0.021 0.000 1.002 32 N CA -0.203 52.845 53.050 -0.002 0.000 0.942 32 N CB 2.382 40.867 38.487 -0.004 0.000 1.112 32 N HN 0.362 nan 8.380 nan 0.000 0.499 33 V N 2.564 122.431 119.914 -0.078 0.000 2.483 33 V HA 0.482 4.601 4.120 -0.002 0.000 0.295 33 V C 0.354 176.369 176.094 -0.130 0.000 1.035 33 V CA -0.740 61.471 62.300 -0.149 0.000 0.896 33 V CB 1.923 33.523 31.823 -0.372 0.000 0.986 33 V HN 0.580 nan 8.190 nan 0.000 0.447 34 R N 4.683 125.119 120.500 -0.108 0.000 2.539 34 R HA 0.632 4.971 4.340 -0.002 0.000 0.295 34 R C -1.875 174.371 176.300 -0.091 0.000 1.138 34 R CA -0.387 55.657 56.100 -0.093 0.000 0.936 34 R CB 1.164 31.428 30.300 -0.060 0.000 1.182 34 R HN 0.749 nan 8.270 nan 0.000 0.459 35 I N 3.320 123.822 120.570 -0.113 0.000 2.509 35 I HA 0.370 4.539 4.170 -0.002 0.000 0.293 35 I C 0.163 176.224 176.117 -0.094 0.000 1.020 35 I CA -0.803 60.434 61.300 -0.105 0.000 1.088 35 I CB 2.481 40.395 38.000 -0.144 0.000 1.267 35 I HN 0.620 nan 8.210 nan 0.000 0.430 36 T N 0.440 114.948 114.554 -0.076 0.000 2.930 36 T HA 0.680 5.029 4.350 -0.002 0.000 0.290 36 T C 0.673 175.333 174.700 -0.067 0.000 1.052 36 T CA -0.027 62.034 62.100 -0.065 0.000 1.017 36 T CB 1.847 70.689 68.868 -0.045 0.000 1.137 36 T HN 1.073 nan 8.240 nan 0.000 0.511 37 G N 0.499 109.266 108.800 -0.055 0.000 2.159 37 G HA2 -0.182 3.777 3.960 -0.002 0.000 0.256 37 G HA3 -0.182 3.777 3.960 -0.002 0.000 0.256 37 G C -0.058 174.806 174.900 -0.059 0.000 0.977 37 G CA 0.136 45.208 45.100 -0.046 0.000 0.652 37 G HN 0.887 nan 8.290 nan 0.000 0.531 38 L N 0.733 121.897 121.223 -0.098 0.000 2.436 38 L HA 0.636 4.974 4.340 -0.002 0.000 0.265 38 L C 1.322 178.188 176.870 -0.008 0.000 1.168 38 L CA -0.293 54.454 54.840 -0.155 0.000 0.815 38 L CB 0.995 42.842 42.059 -0.353 0.000 1.109 38 L HN 0.328 nan 8.230 nan 0.000 0.462 39 A N 3.387 126.275 122.820 0.112 0.000 2.477 39 A HA 0.402 4.721 4.320 -0.002 0.000 0.246 39 A C -2.254 175.465 177.584 0.225 0.000 1.078 39 A CA -1.104 51.033 52.037 0.167 0.000 0.770 39 A CB -0.516 18.594 19.000 0.183 0.000 1.011 39 A HN 0.412 nan 8.150 nan 0.000 0.494 40 P HA 0.400 nan 4.420 nan 0.000 0.266 40 P C 0.723 178.074 177.300 0.085 0.000 1.195 40 P CA 1.494 64.649 63.100 0.091 0.000 0.768 40 P CB 0.666 32.394 31.700 0.047 0.000 0.838 41 G N 1.017 109.862 108.800 0.075 0.000 2.298 41 G HA2 0.061 4.019 3.960 -0.002 0.000 0.309 41 G HA3 0.061 4.019 3.960 -0.002 0.000 0.309 41 G C -1.893 173.012 174.900 0.008 0.000 1.279 41 G CA -0.936 44.169 45.100 0.010 0.000 1.042 41 G HN 0.472 nan 8.290 nan 0.000 0.480 42 L N 1.535 122.703 121.223 -0.092 0.000 2.334 42 L HA 0.698 5.037 4.340 -0.002 0.000 0.277 42 L C 0.317 177.044 176.870 -0.238 0.000 1.075 42 L CA -0.304 54.497 54.840 -0.066 0.000 0.804 42 L CB 1.309 43.350 42.059 -0.031 0.000 1.174 42 L HN 0.626 nan 8.230 nan 0.000 0.438 43 H N 1.087 120.181 119.070 0.040 0.000 2.771 43 H HA 0.380 4.935 4.556 -0.002 0.000 0.361 43 H C -0.199 175.180 175.328 0.084 0.000 1.108 43 H CA -0.790 55.299 56.048 0.067 0.000 1.201 43 H CB 1.980 31.775 29.762 0.055 0.000 1.681 43 H HN 0.720 nan 8.280 nan 0.000 0.534 44 G N 1.540 110.473 108.800 0.223 0.000 2.398 44 G HA2 0.266 4.225 3.960 -0.002 0.000 0.246 44 G HA3 0.266 4.225 3.960 -0.002 0.000 0.246 44 G C -1.060 173.871 174.900 0.052 0.000 1.289 44 G CA 0.041 45.191 45.100 0.084 0.000 0.869 44 G HN 0.366 nan 8.290 nan 0.000 0.543 45 F N 3.112 122.794 119.950 -0.447 0.000 2.659 45 F HA 0.495 5.020 4.527 -0.002 0.000 0.342 45 F C -0.512 175.066 175.800 -0.369 0.000 1.168 45 F CA -0.969 56.864 58.000 -0.278 0.000 1.003 45 F CB 1.054 39.993 39.000 -0.102 0.000 1.267 45 F HN 0.614 nan 8.300 nan 0.000 0.463 46 H N 4.319 123.244 119.070 -0.243 0.000 2.865 46 H HA 0.543 5.098 4.556 -0.002 0.000 0.372 46 H C -1.414 173.770 175.328 -0.241 0.000 1.173 46 H CA -1.195 54.689 56.048 -0.273 0.000 1.147 46 H CB 2.546 32.030 29.762 -0.464 0.000 1.805 46 H HN 0.642 nan 8.280 nan 0.000 0.553 47 L N 3.152 124.343 121.223 -0.053 0.000 2.255 47 L HA 0.270 4.609 4.340 -0.002 0.000 0.289 47 L C -0.369 176.557 176.870 0.092 0.000 1.046 47 L CA -0.291 54.539 54.840 -0.016 0.000 0.816 47 L CB -0.077 41.953 42.059 -0.048 0.000 1.197 47 L HN 0.640 nan 8.230 nan 0.000 0.427 48 H N 2.830 121.890 119.070 -0.018 0.000 2.509 48 H HA 0.076 4.631 4.556 -0.001 0.000 0.359 48 H C 0.154 175.451 175.328 -0.051 0.000 1.253 48 H CA -0.375 55.697 56.048 0.040 0.000 1.373 48 H CB 1.581 31.388 29.762 0.075 0.000 1.555 48 H HN 0.677 nan 8.280 nan 0.000 0.586 49 E N 0.578 120.770 120.200 -0.013 0.000 2.077 49 E HA -0.133 4.216 4.350 -0.002 0.000 0.193 49 E C -0.471 175.852 176.600 -0.462 0.000 0.989 49 E CA 1.257 57.468 56.400 -0.314 0.000 0.800 49 E CB 0.297 29.566 29.700 -0.719 0.000 0.746 49 E HN 0.325 nan 8.360 nan 0.000 0.452 50 Y N -1.742 118.600 120.300 0.069 0.000 2.446 50 Y HA 0.449 4.999 4.550 -0.001 0.000 0.345 50 Y C 0.863 176.765 175.900 0.003 0.000 0.984 50 Y CA -0.839 57.277 58.100 0.026 0.000 1.058 50 Y CB 1.921 40.403 38.460 0.037 0.000 1.220 50 Y HN -0.113 nan 8.280 nan 0.000 0.455 51 G N 0.734 109.629 108.800 0.157 0.000 3.379 51 G HA2 -0.040 3.919 3.960 -0.002 0.000 0.253 51 G HA3 -0.040 3.919 3.960 -0.002 0.000 0.253 51 G C -0.381 174.557 174.900 0.062 0.000 1.262 51 G CA -0.102 45.039 45.100 0.069 0.000 0.959 51 G HN 0.488 nan 8.290 nan 0.000 0.524 52 D N 0.825 121.281 120.400 0.094 0.000 2.295 52 D HA 0.280 4.919 4.640 -0.002 0.000 0.248 52 D C 1.060 177.377 176.300 0.029 0.000 1.154 52 D CA -0.075 53.950 54.000 0.041 0.000 0.857 52 D CB 1.335 42.142 40.800 0.011 0.000 1.117 52 D HN 0.091 nan 8.370 nan 0.000 0.468 53 T N -0.930 113.629 114.554 0.008 0.000 3.231 53 T HA 0.037 4.386 4.350 -0.002 0.000 0.292 53 T C 1.530 176.227 174.700 -0.005 0.000 1.001 53 T CA 0.137 62.237 62.100 -0.001 0.000 0.920 53 T CB -0.115 68.748 68.868 -0.008 0.000 1.140 53 T HN 0.347 nan 8.240 nan 0.000 0.525 54 T N 0.586 115.136 114.554 -0.006 0.000 2.720 54 T HA -0.157 4.192 4.350 -0.002 0.000 0.268 54 T C 1.194 175.890 174.700 -0.007 0.000 1.037 54 T CA 1.635 63.729 62.100 -0.009 0.000 1.144 54 T CB -0.590 68.270 68.868 -0.014 0.000 0.864 54 T HN 0.453 nan 8.240 nan 0.000 0.444 55 N N 1.663 120.361 118.700 -0.004 0.000 3.040 55 N HA 0.429 5.168 4.740 -0.002 0.000 0.305 55 N C 0.631 176.141 175.510 0.000 0.000 1.611 55 N CA 0.598 53.647 53.050 -0.002 0.000 1.049 55 N CB -0.046 38.441 38.487 0.000 0.000 1.342 55 N HN 0.718 nan 8.380 nan 0.000 0.497 56 G N 0.477 109.274 108.800 -0.005 0.000 2.569 56 G HA2 -0.332 3.627 3.960 -0.002 0.000 0.259 56 G HA3 -0.332 3.627 3.960 -0.002 0.000 0.259 56 G C 0.927 175.818 174.900 -0.015 0.000 1.263 56 G CA -0.025 45.070 45.100 -0.009 0.000 0.928 56 G HN 0.480 nan 8.290 nan 0.000 0.572 57 c N 0.845 119.429 118.600 -0.026 0.000 2.500 57 c HA 0.169 4.738 4.570 -0.002 0.000 0.273 57 c C 3.010 177.082 174.090 -0.030 0.000 1.428 57 c CA 1.423 57.720 56.329 -0.052 0.000 1.766 57 c CB -1.139 41.316 42.510 -0.091 0.000 1.817 57 c HN 0.540 nan 8.230 nan 0.000 0.543 58 M N 0.836 120.440 119.600 0.007 0.000 2.319 58 M HA -0.044 4.435 4.480 -0.002 0.000 0.265 58 M C 2.053 178.392 176.300 0.064 0.000 1.068 58 M CA 1.262 56.587 55.300 0.042 0.000 1.118 58 M CB -1.277 31.347 32.600 0.040 0.000 1.395 58 M HN 0.316 nan 8.290 nan 0.000 0.435 59 S N 0.136 115.864 115.700 0.047 0.000 2.603 59 S HA -0.043 4.426 4.470 -0.002 0.000 0.229 59 S C 1.710 176.385 174.600 0.126 0.000 0.972 59 S CA 1.208 59.444 58.200 0.059 0.000 0.935 59 S CB -0.860 62.353 63.200 0.023 0.000 0.769 59 S HN 0.636 nan 8.310 nan 0.000 0.536 60 T N -0.886 113.748 114.554 0.133 0.000 3.113 60 T HA 0.456 4.805 4.350 -0.002 0.000 0.256 60 T C 1.302 176.202 174.700 0.334 0.000 1.131 60 T CA 0.361 62.578 62.100 0.195 0.000 1.074 60 T CB -0.469 68.431 68.868 0.054 0.000 0.944 60 T HN 0.651 nan 8.240 nan 0.000 0.516 61 G N 1.428 110.430 108.800 0.336 0.000 2.553 61 G HA2 0.183 4.142 3.960 -0.002 0.000 0.242 61 G HA3 0.183 4.142 3.960 -0.002 0.000 0.242 61 G C 0.076 175.151 174.900 0.292 0.000 1.277 61 G CA -0.255 45.047 45.100 0.337 0.000 0.910 61 G HN 1.142 nan 8.290 nan 0.000 0.576 62 A N -1.178 121.708 122.820 0.109 0.000 2.298 62 A HA 0.778 5.097 4.320 -0.002 0.000 0.302 62 A C 0.418 177.904 177.584 -0.164 0.000 1.177 62 A CA 0.203 52.209 52.037 -0.053 0.000 0.912 62 A CB 0.157 19.058 19.000 -0.164 0.000 1.331 62 A HN 1.037 nan 8.150 nan 0.000 0.504 63 H N -0.796 117.989 119.070 -0.474 0.000 2.928 63 H HA 0.080 4.635 4.556 -0.002 0.000 0.338 63 H C -0.481 174.670 175.328 -0.294 0.000 1.047 63 H CA -0.187 55.580 56.048 -0.468 0.000 1.435 63 H CB 0.283 29.836 29.762 -0.349 0.000 1.428 63 H HN 0.494 nan 8.280 nan 0.000 0.590 64 F N 3.509 123.358 119.950 -0.169 0.000 2.593 64 F HA -0.079 4.448 4.527 -0.000 0.000 0.393 64 F C 0.304 176.021 175.800 -0.138 0.000 1.037 64 F CA -0.113 57.791 58.000 -0.160 0.000 1.195 64 F CB -0.030 38.907 39.000 -0.105 0.000 1.034 64 F HN 0.500 nan 8.300 nan 0.000 0.552 65 N N 7.655 125.986 118.700 -0.615 0.000 2.711 65 N HA 0.335 5.074 4.740 -0.002 0.000 0.263 65 N C -2.245 172.979 175.510 -0.478 0.000 1.667 65 N CA -1.585 51.168 53.050 -0.496 0.000 0.785 65 N CB 0.586 38.836 38.487 -0.395 0.000 1.231 65 N HN 0.181 nan 8.380 nan 0.000 0.503 66 P HA 0.020 nan 4.420 nan 0.000 0.218 66 P C 0.286 177.456 177.300 -0.217 0.000 1.149 66 P CA 1.038 63.884 63.100 -0.424 0.000 0.817 66 P CB 0.351 31.791 31.700 -0.433 0.000 0.785 67 N N -0.386 118.204 118.700 -0.184 0.000 2.268 67 N HA 0.045 4.784 4.740 -0.002 0.000 0.204 67 N C -0.167 175.304 175.510 -0.064 0.000 1.124 67 N CA 0.040 53.031 53.050 -0.097 0.000 0.838 67 N CB -0.211 38.231 38.487 -0.074 0.000 0.994 67 N HN 0.156 nan 8.380 nan 0.000 0.489 68 K N 0.752 121.107 120.400 -0.075 0.000 3.311 68 K HA -0.184 4.135 4.320 -0.002 0.000 0.270 68 K C -0.248 176.354 176.600 0.002 0.000 0.927 68 K CA 0.548 56.811 56.287 -0.039 0.000 0.706 68 K CB -1.604 30.873 32.500 -0.039 0.000 1.418 68 K HN 0.314 nan 8.250 nan 0.000 0.459 69 L N -0.604 120.646 121.223 0.045 0.000 2.578 69 L HA 0.430 4.768 4.340 -0.002 0.000 0.259 69 L C 1.360 178.281 176.870 0.084 0.000 1.082 69 L CA -0.955 53.908 54.840 0.039 0.000 0.843 69 L CB 0.967 43.022 42.059 -0.007 0.000 1.535 69 L HN 0.247 nan 8.230 nan 0.000 0.510 70 T N -3.857 110.672 114.554 -0.042 0.000 2.912 70 T HA 0.281 4.630 4.350 -0.002 0.000 0.280 70 T C -0.294 174.115 174.700 -0.484 0.000 0.989 70 T CA -0.582 61.450 62.100 -0.112 0.000 0.995 70 T CB 1.112 69.947 68.868 -0.055 0.000 1.077 70 T HN 0.484 nan 8.240 nan 0.000 0.531 71 H N -0.719 117.987 119.070 -0.607 0.000 2.897 71 H HA 0.520 5.075 4.556 -0.001 0.000 0.347 71 H C 0.482 175.624 175.328 -0.311 0.000 1.068 71 H CA 1.625 57.298 56.048 -0.625 0.000 1.426 71 H CB -0.111 29.481 29.762 -0.283 0.000 1.410 71 H HN 1.071 nan 8.280 nan 0.000 0.597 72 G N 1.360 109.683 108.800 -0.795 0.000 2.663 72 G HA2 0.579 4.538 3.960 -0.002 0.000 0.299 72 G HA3 0.579 4.538 3.960 -0.002 0.000 0.299 72 G C -1.368 173.266 174.900 -0.444 0.000 1.372 72 G CA -0.401 44.427 45.100 -0.454 0.000 0.781 72 G HN 0.865 nan 8.290 nan 0.000 0.491 73 A N -0.244 122.453 122.820 -0.205 0.000 2.287 73 A HA 0.741 5.060 4.320 -0.002 0.000 0.273 73 A C -1.260 176.275 177.584 -0.083 0.000 1.091 73 A CA -1.082 50.890 52.037 -0.108 0.000 0.817 73 A CB 0.661 19.634 19.000 -0.045 0.000 1.069 73 A HN 0.328 nan 8.150 nan 0.000 0.492 74 P HA -0.078 nan 4.420 nan 0.000 0.218 74 P C 1.313 178.605 177.300 -0.014 0.000 1.148 74 P CA 1.869 64.963 63.100 -0.009 0.000 0.822 74 P CB 0.162 31.878 31.700 0.025 0.000 0.784 75 G N -1.655 107.136 108.800 -0.015 0.000 2.880 75 G HA2 -0.037 3.922 3.960 -0.002 0.000 0.209 75 G HA3 -0.037 3.922 3.960 -0.002 0.000 0.209 75 G C 0.238 175.124 174.900 -0.024 0.000 1.157 75 G CA -0.033 45.058 45.100 -0.013 0.000 0.779 75 G HN 0.184 nan 8.290 nan 0.000 0.539 76 D N -0.201 120.174 120.400 -0.041 0.000 2.360 76 D HA 0.245 4.884 4.640 -0.002 0.000 0.242 76 D C 1.221 177.492 176.300 -0.047 0.000 1.184 76 D CA -0.226 53.745 54.000 -0.050 0.000 0.930 76 D CB 1.150 41.904 40.800 -0.076 0.000 1.161 76 D HN -0.027 nan 8.370 nan 0.000 0.447 77 E N -0.017 120.156 120.200 -0.044 0.000 2.086 77 E HA 0.127 4.476 4.350 -0.002 0.000 0.190 77 E C 0.174 176.744 176.600 -0.050 0.000 0.975 77 E CA 0.508 56.885 56.400 -0.038 0.000 0.813 77 E CB 0.148 29.829 29.700 -0.030 0.000 0.768 77 E HN 0.401 nan 8.360 nan 0.000 0.457 78 I N 2.822 123.354 120.570 -0.063 0.000 2.291 78 I HA 0.290 4.459 4.170 -0.002 0.000 0.290 78 I C -0.424 175.615 176.117 -0.130 0.000 1.050 78 I CA -0.232 61.020 61.300 -0.080 0.000 1.245 78 I CB 0.295 38.253 38.000 -0.070 0.000 1.405 78 I HN 0.041 nan 8.210 nan 0.000 0.478 79 R N 3.001 123.417 120.500 -0.139 0.000 2.664 79 R HA 0.440 4.778 4.340 -0.002 0.000 0.266 79 R C -1.283 174.942 176.300 -0.125 0.000 1.046 79 R CA -1.062 54.909 56.100 -0.215 0.000 0.885 79 R CB 0.911 31.109 30.300 -0.171 0.000 1.254 79 R HN 0.391 nan 8.270 nan 0.000 0.465 80 H N 0.254 119.277 119.070 -0.078 0.000 2.790 80 H HA 0.194 4.749 4.556 -0.002 0.000 0.358 80 H C 1.144 176.433 175.328 -0.065 0.000 1.103 80 H CA 0.161 56.168 56.048 -0.068 0.000 1.426 80 H CB 1.483 31.248 29.762 0.005 0.000 1.424 80 H HN 0.817 nan 8.280 nan 0.000 0.599 81 A N 3.014 125.849 122.820 0.026 0.000 2.024 81 A HA -0.143 4.176 4.320 -0.002 0.000 0.220 81 A C 2.358 180.026 177.584 0.140 0.000 1.164 81 A CA 1.623 53.685 52.037 0.042 0.000 0.643 81 A CB -0.759 18.224 19.000 -0.028 0.000 0.806 81 A HN 0.878 nan 8.150 nan 0.000 0.451 82 G N -0.736 108.166 108.800 0.169 0.000 3.088 82 G HA2 0.193 4.152 3.960 -0.002 0.000 0.212 82 G HA3 0.193 4.152 3.960 -0.002 0.000 0.212 82 G C -0.473 174.469 174.900 0.071 0.000 1.173 82 G CA -0.019 45.164 45.100 0.138 0.000 0.779 82 G HN 0.340 nan 8.290 nan 0.000 0.540 83 D N 0.973 121.423 120.400 0.083 0.000 2.422 83 D HA 0.212 4.851 4.640 -0.002 0.000 0.227 83 D C 1.281 177.644 176.300 0.106 0.000 1.190 83 D CA -0.094 53.956 54.000 0.084 0.000 0.905 83 D CB 1.324 42.077 40.800 -0.078 0.000 1.034 83 D HN 0.120 nan 8.370 nan 0.000 0.507 84 L N 1.063 122.384 121.223 0.164 0.000 2.607 84 L HA 0.230 4.569 4.340 -0.002 0.000 0.228 84 L C 1.522 178.494 176.870 0.170 0.000 1.123 84 L CA -0.009 54.920 54.840 0.149 0.000 0.890 84 L CB -0.227 41.934 42.059 0.170 0.000 1.103 84 L HN 0.552 nan 8.230 nan 0.000 0.468 85 G N 0.748 109.660 108.800 0.187 0.000 2.496 85 G HA2 -0.230 3.729 3.960 -0.002 0.000 0.243 85 G HA3 -0.230 3.729 3.960 -0.002 0.000 0.243 85 G C -0.394 174.598 174.900 0.153 0.000 1.176 85 G CA -0.519 44.677 45.100 0.160 0.000 0.940 85 G HN 0.210 nan 8.290 nan 0.000 0.573 86 N N -0.203 118.569 118.700 0.120 0.000 2.404 86 N HA 0.695 5.434 4.740 -0.002 0.000 0.297 86 N C -1.075 174.480 175.510 0.075 0.000 1.163 86 N CA -0.418 52.695 53.050 0.105 0.000 0.864 86 N CB 1.883 40.419 38.487 0.081 0.000 1.247 86 N HN 0.405 nan 8.380 nan 0.000 0.510 87 I N 1.142 121.751 120.570 0.065 0.000 2.474 87 I HA 0.283 4.452 4.170 -0.002 0.000 0.294 87 I C -0.532 175.607 176.117 0.036 0.000 1.005 87 I CA -0.907 60.381 61.300 -0.020 0.000 1.113 87 I CB 1.796 39.702 38.000 -0.156 0.000 1.289 87 I HN 0.144 nan 8.210 nan 0.000 0.436 88 V N 6.289 126.207 119.914 0.006 0.000 2.370 88 V HA 0.696 4.815 4.120 -0.002 0.000 0.279 88 V C 0.324 176.435 176.094 0.030 0.000 1.029 88 V CA -0.838 61.483 62.300 0.035 0.000 0.870 88 V CB 1.112 32.944 31.823 0.016 0.000 0.984 88 V HN 0.824 nan 8.190 nan 0.000 0.451 89 A N 4.826 127.697 122.820 0.085 0.000 2.276 89 A HA 0.622 4.941 4.320 -0.002 0.000 0.300 89 A C 0.441 178.047 177.584 0.037 0.000 1.235 89 A CA -0.655 51.411 52.037 0.049 0.000 0.867 89 A CB 0.102 19.151 19.000 0.082 0.000 1.137 89 A HN 0.980 nan 8.150 nan 0.000 0.527 90 N N 2.337 121.043 118.700 0.010 0.000 2.290 90 N HA 0.305 5.044 4.740 -0.002 0.000 0.269 90 N C 1.063 176.580 175.510 0.012 0.000 1.295 90 N CA 0.235 53.290 53.050 0.008 0.000 0.932 90 N CB 0.130 38.615 38.487 -0.003 0.000 1.128 90 N HN 0.479 nan 8.380 nan 0.000 0.532 91 A N -1.491 121.334 122.820 0.008 0.000 2.121 91 A HA -0.096 4.223 4.320 -0.002 0.000 0.218 91 A C 1.034 178.622 177.584 0.007 0.000 1.154 91 A CA 1.245 53.288 52.037 0.009 0.000 0.679 91 A CB -0.514 18.489 19.000 0.006 0.000 0.795 91 A HN 0.679 nan 8.150 nan 0.000 0.458 92 D N -1.447 118.954 120.400 0.001 0.000 2.349 92 D HA 0.250 4.889 4.640 -0.002 0.000 0.214 92 D C 1.232 177.529 176.300 -0.006 0.000 1.063 92 D CA 1.021 55.020 54.000 -0.003 0.000 0.847 92 D CB 0.331 41.127 40.800 -0.007 0.000 0.933 92 D HN 0.546 nan 8.370 nan 0.000 0.513 93 G N 0.616 109.414 108.800 -0.003 0.000 2.132 93 G HA2 -0.236 3.723 3.960 -0.002 0.000 0.228 93 G HA3 -0.236 3.723 3.960 -0.002 0.000 0.228 93 G C 0.113 174.993 174.900 -0.034 0.000 1.000 93 G CA 0.034 45.128 45.100 -0.010 0.000 0.693 93 G HN 0.232 nan 8.290 nan 0.000 0.515 94 V N 0.403 120.299 119.914 -0.031 0.000 2.417 94 V HA 0.822 4.941 4.120 -0.002 0.000 0.291 94 V C 0.461 176.523 176.094 -0.053 0.000 1.024 94 V CA -0.239 62.033 62.300 -0.047 0.000 0.861 94 V CB 1.754 33.554 31.823 -0.037 0.000 0.985 94 V HN 1.218 nan 8.190 nan 0.000 0.436 95 A N 4.226 126.997 122.820 -0.081 0.000 2.267 95 A HA 0.742 5.061 4.320 -0.002 0.000 0.315 95 A C -0.319 177.201 177.584 -0.108 0.000 1.297 95 A CA -0.483 51.498 52.037 -0.093 0.000 0.865 95 A CB 0.485 19.407 19.000 -0.129 0.000 1.165 95 A HN 0.831 nan 8.150 nan 0.000 0.513 96 E N 0.970 121.120 120.200 -0.084 0.000 2.176 96 E HA 0.567 4.916 4.350 -0.002 0.000 0.267 96 E C -1.271 175.282 176.600 -0.079 0.000 0.893 96 E CA -0.527 55.824 56.400 -0.082 0.000 0.761 96 E CB 2.300 31.966 29.700 -0.056 0.000 1.133 96 E HN 0.745 nan 8.360 nan 0.000 0.409 97 V N 1.372 121.230 119.914 -0.092 0.000 3.177 97 V HA 0.457 4.576 4.120 -0.002 0.000 0.287 97 V C -1.581 174.475 176.094 -0.064 0.000 1.465 97 V CA -0.409 61.847 62.300 -0.074 0.000 1.020 97 V CB 2.293 34.067 31.823 -0.082 0.000 1.152 97 V HN 0.594 nan 8.190 nan 0.000 0.448 98 T N 6.463 120.997 114.554 -0.034 0.000 2.779 98 T HA 0.738 5.087 4.350 -0.002 0.000 0.280 98 T C -0.446 174.255 174.700 0.002 0.000 0.987 98 T CA -0.279 61.812 62.100 -0.015 0.000 0.966 98 T CB 0.941 69.804 68.868 -0.007 0.000 0.933 98 T HN 0.678 nan 8.240 nan 0.000 0.442 99 L N 2.608 123.844 121.223 0.023 0.000 2.319 99 L HA 0.838 5.177 4.340 -0.002 0.000 0.267 99 L C -0.647 176.250 176.870 0.045 0.000 1.011 99 L CA -1.278 53.588 54.840 0.043 0.000 0.818 99 L CB 1.897 44.006 42.059 0.084 0.000 1.316 99 L HN 0.279 nan 8.230 nan 0.000 0.432 100 V N 0.405 120.344 119.914 0.042 0.000 2.656 100 V HA 0.522 4.641 4.120 -0.002 0.000 0.307 100 V C -1.278 174.841 176.094 0.042 0.000 1.051 100 V CA -0.399 61.924 62.300 0.038 0.000 0.893 100 V CB 2.219 34.058 31.823 0.027 0.000 0.999 100 V HN 0.768 nan 8.190 nan 0.000 0.426 101 D N 1.773 122.199 120.400 0.043 0.000 2.661 101 D HA 0.427 5.065 4.640 -0.002 0.000 0.228 101 D C 0.331 176.654 176.300 0.039 0.000 1.210 101 D CA -0.456 53.570 54.000 0.043 0.000 0.826 101 D CB 1.939 42.773 40.800 0.056 0.000 1.542 101 D HN 0.316 nan 8.370 nan 0.000 0.447 102 N N 0.320 119.041 118.700 0.035 0.000 2.409 102 N HA 0.005 4.744 4.740 -0.002 0.000 0.174 102 N C 0.415 175.950 175.510 0.042 0.000 1.037 102 N CA 0.683 53.753 53.050 0.032 0.000 0.898 102 N CB 0.354 38.854 38.487 0.022 0.000 1.010 102 N HN 0.489 nan 8.380 nan 0.000 0.445 103 Q N 0.428 120.260 119.800 0.052 0.000 2.220 103 Q HA 0.250 4.589 4.340 -0.002 0.000 0.205 103 Q C 0.117 176.193 176.000 0.125 0.000 0.865 103 Q CA 0.070 55.916 55.803 0.072 0.000 0.960 103 Q CB 0.512 29.282 28.738 0.054 0.000 1.097 103 Q HN 0.398 nan 8.270 nan 0.000 0.493 104 I N -2.493 118.138 120.570 0.100 0.000 2.833 104 I HA 0.470 4.639 4.170 -0.002 0.000 0.286 104 I C -2.846 173.302 176.117 0.053 0.000 1.287 104 I CA -2.585 58.773 61.300 0.097 0.000 1.046 104 I CB 0.586 38.627 38.000 0.068 0.000 1.612 104 I HN -0.271 nan 8.210 nan 0.000 0.585 105 P HA 0.209 nan 4.420 nan 0.000 0.272 105 P C 0.420 177.728 177.300 0.012 0.000 1.240 105 P CA -0.186 62.935 63.100 0.036 0.000 0.791 105 P CB 1.115 32.842 31.700 0.046 0.000 0.978 106 L N -0.693 120.535 121.223 0.008 0.000 2.640 106 L HA 0.187 4.526 4.340 -0.002 0.000 0.230 106 L C 0.647 177.516 176.870 -0.001 0.000 1.123 106 L CA 0.356 55.194 54.840 -0.004 0.000 0.900 106 L CB -0.374 41.683 42.059 -0.002 0.000 1.146 106 L HN 0.494 nan 8.230 nan 0.000 0.484 107 T N -3.166 111.393 114.554 0.008 0.000 2.812 107 T HA 0.770 5.119 4.350 -0.002 0.000 0.294 107 T C 0.160 174.873 174.700 0.021 0.000 1.159 107 T CA -0.249 61.858 62.100 0.011 0.000 1.008 107 T CB 2.194 71.068 68.868 0.011 0.000 1.289 107 T HN 0.184 nan 8.240 nan 0.000 0.514 108 G N 1.038 109.850 108.800 0.021 0.000 2.741 108 G HA2 -0.059 3.900 3.960 -0.002 0.000 0.222 108 G HA3 -0.059 3.900 3.960 -0.002 0.000 0.222 108 G C -2.152 172.771 174.900 0.038 0.000 1.364 108 G CA -0.215 44.902 45.100 0.028 0.000 0.866 108 G HN 0.760 nan 8.290 nan 0.000 0.555 109 P HA 0.032 nan 4.420 nan 0.000 0.219 109 P C 1.167 178.528 177.300 0.101 0.000 1.150 109 P CA 1.304 64.440 63.100 0.060 0.000 0.814 109 P CB -0.001 31.730 31.700 0.050 0.000 0.787 110 N N -0.925 117.846 118.700 0.120 0.000 2.322 110 N HA 0.037 4.776 4.740 -0.002 0.000 0.216 110 N C 0.094 175.703 175.510 0.164 0.000 1.144 110 N CA 0.114 53.301 53.050 0.228 0.000 0.830 110 N CB -0.554 38.057 38.487 0.207 0.000 1.034 110 N HN 0.016 nan 8.380 nan 0.000 0.484 111 S N 0.122 115.856 115.700 0.056 0.000 2.558 111 S HA 0.045 4.514 4.470 -0.002 0.000 0.288 111 S C 1.363 175.872 174.600 -0.152 0.000 1.318 111 S CA -0.350 57.837 58.200 -0.022 0.000 1.056 111 S CB 0.607 63.796 63.200 -0.017 0.000 0.853 111 S HN 0.193 nan 8.310 nan 0.000 0.505 112 V N 3.242 123.049 119.914 -0.179 0.000 3.578 112 V HA 0.395 4.514 4.120 -0.002 0.000 0.290 112 V C 0.316 176.297 176.094 -0.189 0.000 1.376 112 V CA -0.277 61.840 62.300 -0.305 0.000 1.083 112 V CB -0.153 31.505 31.823 -0.275 0.000 0.911 112 V HN 0.558 nan 8.190 nan 0.000 0.433 113 V N 2.915 122.761 119.914 -0.114 0.000 2.540 113 V HA 0.527 4.646 4.120 -0.002 0.000 0.297 113 V C 1.700 177.750 176.094 -0.074 0.000 1.024 113 V CA 1.470 63.727 62.300 -0.072 0.000 1.105 113 V CB -0.190 31.608 31.823 -0.042 0.000 0.938 113 V HN 0.942 nan 8.190 nan 0.000 0.482 114 G N 4.083 112.849 108.800 -0.057 0.000 2.175 114 G HA2 -0.200 3.759 3.960 -0.002 0.000 0.244 114 G HA3 -0.200 3.759 3.960 -0.002 0.000 0.244 114 G C 0.742 175.616 174.900 -0.044 0.000 0.982 114 G CA 0.209 45.287 45.100 -0.037 0.000 0.641 114 G HN 0.533 nan 8.290 nan 0.000 0.527 115 R N 0.474 120.915 120.500 -0.098 0.000 0.943 115 R HA 0.777 5.116 4.340 -0.002 0.000 0.056 115 R C 0.609 176.875 176.300 -0.057 0.000 0.484 115 R CA 0.667 56.694 56.100 -0.120 0.000 2.133 115 R CB -0.538 29.607 30.300 -0.259 0.000 0.539 115 R HN 1.330 nan 8.270 nan 0.000 0.790 116 A N 0.191 122.973 122.820 -0.064 0.000 2.573 116 A HA 0.448 4.766 4.320 -0.002 0.000 0.299 116 A C -1.365 176.184 177.584 -0.057 0.000 1.060 116 A CA -0.661 51.351 52.037 -0.042 0.000 0.736 116 A CB 0.855 19.846 19.000 -0.015 0.000 1.280 116 A HN 0.330 nan 8.150 nan 0.000 0.401 117 L N 2.039 123.209 121.223 -0.090 0.000 2.309 117 L HA 0.735 5.074 4.340 -0.002 0.000 0.282 117 L C -0.694 176.071 176.870 -0.176 0.000 1.036 117 L CA -0.972 53.769 54.840 -0.164 0.000 0.806 117 L CB 1.860 43.834 42.059 -0.142 0.000 1.220 117 L HN 0.516 nan 8.230 nan 0.000 0.429 118 V N 3.763 123.530 119.914 -0.245 0.000 2.656 118 V HA 0.407 4.526 4.120 -0.002 0.000 0.307 118 V C -0.434 175.520 176.094 -0.234 0.000 1.051 118 V CA -0.757 61.359 62.300 -0.306 0.000 0.893 118 V CB 2.446 33.900 31.823 -0.615 0.000 0.999 118 V HN 0.442 nan 8.190 nan 0.000 0.426 119 V N 4.701 124.535 119.914 -0.133 0.000 2.435 119 V HA 0.577 4.696 4.120 -0.002 0.000 0.290 119 V C -0.351 175.665 176.094 -0.130 0.000 1.030 119 V CA -0.156 62.160 62.300 0.026 0.000 0.881 119 V CB 1.266 33.155 31.823 0.111 0.000 0.983 119 V HN 0.913 nan 8.190 nan 0.000 0.445 120 H N 3.829 122.981 119.070 0.137 0.000 2.559 120 H HA 0.327 4.882 4.556 -0.002 0.000 0.343 120 H C 0.586 176.061 175.328 0.245 0.000 1.209 120 H CA -0.013 56.134 56.048 0.166 0.000 1.287 120 H CB 2.008 31.886 29.762 0.193 0.000 1.650 120 H HN 0.831 nan 8.280 nan 0.000 0.567 121 E N 1.127 121.532 120.200 0.342 0.000 2.112 121 E HA -0.002 4.347 4.350 -0.002 0.000 0.190 121 E C -0.177 176.549 176.600 0.210 0.000 0.979 121 E CA 0.521 57.090 56.400 0.282 0.000 0.814 121 E CB 0.381 30.185 29.700 0.173 0.000 0.762 121 E HN 0.366 nan 8.360 nan 0.000 0.460 122 L N 0.870 122.171 121.223 0.131 0.000 2.286 122 L HA 0.369 4.708 4.340 -0.002 0.000 0.265 122 L C 0.270 177.129 176.870 -0.018 0.000 1.012 122 L CA -1.052 53.785 54.840 -0.005 0.000 0.818 122 L CB 1.310 43.374 42.059 0.009 0.000 1.337 122 L HN 0.001 nan 8.230 nan 0.000 0.438 123 E N 1.016 121.177 120.200 -0.064 0.000 2.414 123 E HA -0.075 4.274 4.350 -0.002 0.000 0.263 123 E C -0.963 175.661 176.600 0.039 0.000 1.000 123 E CA -0.400 55.986 56.400 -0.022 0.000 0.914 123 E CB 0.767 30.448 29.700 -0.030 0.000 0.948 123 E HN 0.429 nan 8.360 nan 0.000 0.444 124 D N 3.053 123.510 120.400 0.096 0.000 2.348 124 D HA -0.034 4.605 4.640 -0.002 0.000 0.253 124 D C 0.155 176.536 176.300 0.136 0.000 1.161 124 D CA -0.368 53.731 54.000 0.164 0.000 0.876 124 D CB 1.017 42.005 40.800 0.313 0.000 1.160 124 D HN 0.497 nan 8.370 nan 0.000 0.459 125 D N 3.074 123.541 120.400 0.113 0.000 2.340 125 D HA -0.044 4.595 4.640 -0.002 0.000 0.220 125 D C 1.038 177.410 176.300 0.119 0.000 1.039 125 D CA -0.230 53.824 54.000 0.090 0.000 0.866 125 D CB -0.170 40.660 40.800 0.051 0.000 0.913 125 D HN 0.289 nan 8.370 nan 0.000 0.523 126 L N -1.065 120.280 121.223 0.203 0.000 4.696 126 L HA -0.149 4.190 4.340 -0.002 0.000 0.425 126 L C 1.651 178.563 176.870 0.069 0.000 1.115 126 L CA 0.962 55.867 54.840 0.109 0.000 0.996 126 L CB -1.819 40.268 42.059 0.047 0.000 2.077 126 L HN 0.484 nan 8.230 nan 0.000 0.792 127 G N -2.125 106.788 108.800 0.188 0.000 2.284 127 G HA2 -0.323 3.636 3.960 -0.002 0.000 0.230 127 G HA3 -0.323 3.636 3.960 -0.002 0.000 0.230 127 G C 0.787 175.721 174.900 0.057 0.000 1.021 127 G CA 0.188 45.356 45.100 0.114 0.000 0.619 127 G HN 0.305 nan 8.290 nan 0.000 0.510 128 K N 1.688 122.115 120.400 0.045 0.000 2.589 128 K HA 0.295 4.614 4.320 -0.002 0.000 0.204 128 K C 1.779 178.403 176.600 0.039 0.000 1.029 128 K CA 0.672 56.978 56.287 0.031 0.000 1.177 128 K CB 0.206 32.719 32.500 0.021 0.000 0.902 128 K HN 0.508 nan 8.250 nan 0.000 0.501 129 G N 0.710 109.541 108.800 0.053 0.000 3.088 129 G HA2 0.108 4.067 3.960 -0.002 0.000 0.217 129 G HA3 0.108 4.067 3.960 -0.002 0.000 0.217 129 G C 0.873 175.817 174.900 0.073 0.000 1.159 129 G CA 0.045 45.182 45.100 0.061 0.000 0.760 129 G HN 0.361 nan 8.290 nan 0.000 0.550 130 G N 0.285 109.122 108.800 0.061 0.000 2.412 130 G HA2 -0.290 3.668 3.960 -0.002 0.000 0.297 130 G HA3 -0.290 3.668 3.960 -0.002 0.000 0.297 130 G C 0.014 174.962 174.900 0.080 0.000 0.965 130 G CA 1.012 46.143 45.100 0.053 0.000 1.134 130 G HN 0.903 nan 8.290 nan 0.000 0.511 131 H N -1.946 117.121 119.070 -0.006 0.000 2.710 131 H HA 0.535 5.090 4.556 -0.002 0.000 0.361 131 H C 1.261 176.580 175.328 -0.015 0.000 1.175 131 H CA -0.265 55.778 56.048 -0.010 0.000 1.206 131 H CB 1.225 30.980 29.762 -0.011 0.000 1.750 131 H HN 0.096 nan 8.280 nan 0.000 0.553 132 E N 1.846 122.248 120.200 0.335 0.000 2.153 132 E HA -0.130 4.219 4.350 -0.002 0.000 0.194 132 E C 1.048 177.747 176.600 0.166 0.000 0.988 132 E CA 1.136 57.662 56.400 0.209 0.000 0.811 132 E CB 0.114 29.896 29.700 0.137 0.000 0.746 132 E HN 0.674 nan 8.360 nan 0.000 0.466 133 L N 0.045 121.372 121.223 0.174 0.000 2.446 133 L HA 0.018 4.357 4.340 -0.002 0.000 0.219 133 L C 2.380 179.171 176.870 -0.132 0.000 1.116 133 L CA 0.040 54.823 54.840 -0.094 0.000 0.844 133 L CB 0.073 41.958 42.059 -0.290 0.000 0.970 133 L HN 0.043 nan 8.230 nan 0.000 0.457 134 S N 0.328 115.999 115.700 -0.048 0.000 2.402 134 S HA -0.119 4.350 4.470 -0.002 0.000 0.233 134 S C 1.737 176.331 174.600 -0.009 0.000 1.030 134 S CA 1.267 59.451 58.200 -0.026 0.000 1.003 134 S CB -0.114 63.116 63.200 0.051 0.000 0.813 134 S HN 0.368 nan 8.310 nan 0.000 0.477 135 L N 0.661 121.880 121.223 -0.007 0.000 2.607 135 L HA 0.100 4.439 4.340 -0.002 0.000 0.228 135 L C 2.164 179.042 176.870 0.012 0.000 1.123 135 L CA 0.765 55.614 54.840 0.014 0.000 0.890 135 L CB -0.192 41.873 42.059 0.011 0.000 1.103 135 L HN 0.445 nan 8.230 nan 0.000 0.468 136 T N -5.980 108.533 114.554 -0.067 0.000 3.182 136 T HA -0.048 4.301 4.350 -0.002 0.000 0.244 136 T C 1.633 176.117 174.700 -0.361 0.000 0.981 136 T CA 0.809 62.853 62.100 -0.095 0.000 1.182 136 T CB -0.088 68.713 68.868 -0.112 0.000 1.043 136 T HN 0.137 nan 8.240 nan 0.000 0.424 137 T N -1.813 112.447 114.554 -0.489 0.000 2.990 137 T HA 0.477 4.826 4.350 -0.002 0.000 0.250 137 T C 1.910 176.162 174.700 -0.747 0.000 1.041 137 T CA 1.008 62.703 62.100 -0.674 0.000 1.010 137 T CB -0.138 68.490 68.868 -0.400 0.000 1.003 137 T HN 1.273 nan 8.240 nan 0.000 0.499 138 G N 2.435 110.793 108.800 -0.737 0.000 2.159 138 G HA2 -0.360 3.598 3.960 -0.002 0.000 0.256 138 G HA3 -0.360 3.598 3.960 -0.002 0.000 0.256 138 G C 0.272 175.045 174.900 -0.212 0.000 0.977 138 G CA 0.435 45.268 45.100 -0.445 0.000 0.652 138 G HN 1.026 nan 8.290 nan 0.000 0.531 139 N N -1.565 116.973 118.700 -0.271 0.000 2.738 139 N HA -0.175 4.564 4.740 -0.002 0.000 0.249 139 N C 1.236 176.662 175.510 -0.141 0.000 1.047 139 N CA 0.870 53.766 53.050 -0.256 0.000 0.707 139 N CB -1.087 37.188 38.487 -0.352 0.000 0.937 139 N HN 1.515 nan 8.380 nan 0.000 0.545 140 A N 0.563 123.309 122.820 -0.123 0.000 2.251 140 A HA 0.488 4.807 4.320 -0.002 0.000 0.209 140 A C 1.432 179.035 177.584 0.032 0.000 1.187 140 A CA 1.476 53.489 52.037 -0.040 0.000 0.823 140 A CB -0.098 18.859 19.000 -0.072 0.000 0.846 140 A HN 1.267 nan 8.150 nan 0.000 0.486 141 G N -1.389 107.417 108.800 0.010 0.000 2.632 141 G HA2 0.214 4.173 3.960 -0.002 0.000 0.224 141 G HA3 0.214 4.173 3.960 -0.002 0.000 0.224 141 G C 0.566 175.567 174.900 0.170 0.000 1.341 141 G CA -0.304 44.840 45.100 0.073 0.000 0.880 141 G HN 1.410 nan 8.290 nan 0.000 0.566 142 G N -0.718 108.178 108.800 0.160 0.000 2.684 142 G HA2 0.500 4.459 3.960 -0.002 0.000 0.255 142 G HA3 0.500 4.459 3.960 -0.002 0.000 0.255 142 G C 0.202 175.234 174.900 0.220 0.000 1.219 142 G CA -0.035 45.165 45.100 0.168 0.000 0.901 142 G HN 0.757 nan 8.290 nan 0.000 0.548 143 R N 0.283 120.847 120.500 0.107 0.000 2.215 143 R HA 0.307 4.646 4.340 -0.002 0.000 0.336 143 R C 0.962 177.234 176.300 -0.046 0.000 0.996 143 R CA -0.523 55.556 56.100 -0.036 0.000 0.847 143 R CB 1.426 31.666 30.300 -0.099 0.000 1.127 143 R HN 0.381 nan 8.270 nan 0.000 0.465 144 L N 1.473 122.661 121.223 -0.058 0.000 2.131 144 L HA 0.189 4.528 4.340 -0.002 0.000 0.206 144 L C 0.705 177.540 176.870 -0.059 0.000 1.087 144 L CA 0.710 55.528 54.840 -0.037 0.000 0.767 144 L CB 0.136 42.179 42.059 -0.027 0.000 0.917 144 L HN 0.672 nan 8.230 nan 0.000 0.441 145 A N -1.380 121.386 122.820 -0.090 0.000 2.605 145 A HA 0.580 4.899 4.320 -0.002 0.000 0.294 145 A C -1.224 176.301 177.584 -0.100 0.000 1.062 145 A CA -0.628 51.364 52.037 -0.075 0.000 0.682 145 A CB 0.995 19.964 19.000 -0.051 0.000 1.278 145 A HN 0.214 nan 8.150 nan 0.000 0.410 146 c N -0.707 117.844 118.600 -0.082 0.000 3.318 146 c HA 1.065 5.634 4.570 -0.002 0.000 0.322 146 c C 0.135 174.194 174.090 -0.051 0.000 1.398 146 c CA -0.144 56.131 56.329 -0.090 0.000 1.339 146 c CB 1.242 43.670 42.510 -0.137 0.000 1.668 146 c HN 2.375 nan 8.230 nan 0.000 0.462 147 G N -0.001 108.773 108.800 -0.044 0.000 2.720 147 G HA2 0.619 4.578 3.960 -0.002 0.000 0.295 147 G HA3 0.619 4.578 3.960 -0.002 0.000 0.295 147 G C -1.406 173.478 174.900 -0.026 0.000 1.437 147 G CA -0.514 44.570 45.100 -0.026 0.000 0.886 147 G HN 1.196 nan 8.290 nan 0.000 0.509 148 V N 0.727 120.630 119.914 -0.019 0.000 2.686 148 V HA 0.235 4.354 4.120 -0.002 0.000 0.295 148 V C 0.638 176.720 176.094 -0.020 0.000 1.055 148 V CA -0.529 61.760 62.300 -0.019 0.000 1.050 148 V CB 1.542 33.359 31.823 -0.011 0.000 0.984 148 V HN 0.501 nan 8.190 nan 0.000 0.482 149 V N 4.683 124.579 119.914 -0.030 0.000 2.405 149 V HA 0.513 4.632 4.120 -0.002 0.000 0.264 149 V C 0.870 176.950 176.094 -0.024 0.000 1.048 149 V CA 0.379 62.662 62.300 -0.029 0.000 0.966 149 V CB 0.618 32.412 31.823 -0.049 0.000 1.015 149 V HN 1.044 nan 8.190 nan 0.000 0.477 150 G N 4.454 113.245 108.800 -0.015 0.000 2.489 150 G HA2 0.686 4.645 3.960 -0.002 0.000 0.327 150 G HA3 0.686 4.645 3.960 -0.002 0.000 0.327 150 G C -0.738 174.157 174.900 -0.009 0.000 1.189 150 G CA -0.995 44.098 45.100 -0.012 0.000 0.962 150 G HN 0.586 nan 8.290 nan 0.000 0.486 151 L N 0.720 121.938 121.223 -0.008 0.000 2.439 151 L HA 0.460 4.799 4.340 -0.002 0.000 0.269 151 L C 0.704 177.572 176.870 -0.003 0.000 1.179 151 L CA -0.193 54.643 54.840 -0.006 0.000 0.828 151 L CB 1.010 43.066 42.059 -0.005 0.000 1.106 151 L HN 0.647 nan 8.230 nan 0.000 0.467 152 T N -0.573 113.980 114.554 -0.002 0.000 2.865 152 T HA 0.661 5.010 4.350 -0.002 0.000 0.294 152 T C -2.513 172.187 174.700 -0.000 0.000 1.119 152 T CA -1.387 60.712 62.100 -0.001 0.000 1.007 152 T CB 1.567 70.435 68.868 -0.000 0.000 1.225 152 T HN 0.300 nan 8.240 nan 0.000 0.515 153 P HA 0.000 nan 4.420 nan 0.000 0.216 153 P CA 0.000 63.100 63.100 0.000 0.000 0.800 153 P CB 0.000 31.700 31.700 -0.000 0.000 0.726