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_B 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 0.004 0.000 0.836 1 A CB 0.000 19.003 19.000 0.005 0.000 0.831 2 T N 2.972 117.529 114.554 0.004 0.000 2.817 2 T HA 0.441 4.796 4.350 0.009 0.000 0.293 2 T C -0.052 174.650 174.700 0.004 0.000 0.964 2 T CA -0.092 62.011 62.100 0.005 0.000 1.085 2 T CB 0.573 69.444 68.868 0.004 0.000 0.921 2 T HN 0.433 nan 8.240 nan 0.000 0.502 3 K N 3.545 123.947 120.400 0.004 0.000 2.164 3 K HA 0.621 4.946 4.320 0.009 0.000 0.258 3 K C -0.571 176.031 176.600 0.003 0.000 0.951 3 K CA -0.915 55.374 56.287 0.003 0.000 0.844 3 K CB 2.171 34.673 32.500 0.002 0.000 1.099 3 K HN 0.430 nan 8.250 nan 0.000 0.435 4 K N 0.401 120.802 120.400 0.002 0.000 2.426 4 K HA 0.709 5.034 4.320 0.009 0.000 0.251 4 K C -1.352 175.248 176.600 -0.000 0.000 0.941 4 K CA -0.744 55.544 56.287 0.002 0.000 0.808 4 K CB 2.434 34.936 32.500 0.003 0.000 1.265 4 K HN 0.813 nan 8.250 nan 0.000 0.432 5 A N 1.164 123.985 122.820 0.001 0.000 2.594 5 A HA 0.812 5.138 4.320 0.009 0.000 0.291 5 A C -1.756 175.830 177.584 0.003 0.000 1.105 5 A CA -0.692 51.344 52.037 -0.002 0.000 0.694 5 A CB 1.949 20.944 19.000 -0.009 0.000 1.291 5 A HN 0.405 nan 8.150 nan 0.000 0.410 6 V N -0.618 119.297 119.914 0.001 0.000 3.078 6 V HA 0.911 5.036 4.120 0.009 0.000 0.311 6 V C -0.826 175.271 176.094 0.005 0.000 1.138 6 V CA 0.147 62.451 62.300 0.006 0.000 1.007 6 V CB 2.079 33.905 31.823 0.004 0.000 1.045 6 V HN 2.201 nan 8.190 nan 0.000 0.432 7 A N 4.028 126.856 122.820 0.013 0.000 2.427 7 A HA 0.806 5.131 4.320 0.009 0.000 0.298 7 A C -1.500 176.093 177.584 0.014 0.000 1.036 7 A CA -0.461 51.583 52.037 0.011 0.000 0.701 7 A CB 1.967 20.977 19.000 0.017 0.000 1.250 7 A HN 1.024 nan 8.150 nan 0.000 0.412 8 V N 3.556 123.473 119.914 0.004 0.000 2.328 8 V HA 0.318 4.443 4.120 0.009 0.000 0.278 8 V C -0.738 175.355 176.094 -0.003 0.000 1.021 8 V CA -0.398 61.902 62.300 0.001 0.000 0.838 8 V CB 0.901 32.722 31.823 -0.004 0.000 0.999 8 V HN 0.711 nan 8.190 nan 0.000 0.447 9 L N 6.771 127.995 121.223 0.000 0.000 2.265 9 L HA 0.541 4.886 4.340 0.009 0.000 0.288 9 L C 0.283 177.143 176.870 -0.017 0.000 1.058 9 L CA 0.434 55.271 54.840 -0.006 0.000 0.809 9 L CB 0.668 42.733 42.059 0.010 0.000 1.179 9 L HN 0.579 nan 8.230 nan 0.000 0.429 10 K N 1.432 121.818 120.400 -0.023 0.000 2.466 10 K HA 0.930 5.255 4.320 0.009 0.000 0.260 10 K C -0.442 176.140 176.600 -0.029 0.000 1.011 10 K CA -1.011 55.262 56.287 -0.024 0.000 0.871 10 K CB 2.803 35.291 32.500 -0.019 0.000 1.404 10 K HN 0.680 nan 8.250 nan 0.000 0.450 11 G N 0.190 108.975 108.800 -0.026 0.000 2.428 11 G HA2 0.075 4.040 3.960 0.009 0.000 0.304 11 G HA3 0.075 4.040 3.960 0.009 0.000 0.304 11 G C -1.482 173.407 174.900 -0.017 0.000 1.303 11 G CA -0.741 44.344 45.100 -0.026 0.000 0.825 11 G HN 0.404 nan 8.290 nan 0.000 0.484 12 N N 1.368 120.060 118.700 -0.013 0.000 3.178 12 N HA 0.421 5.167 4.740 0.009 0.000 0.300 12 N C 0.388 175.897 175.510 -0.003 0.000 1.242 12 N CA 0.698 53.744 53.050 -0.006 0.000 1.192 12 N CB 0.102 38.588 38.487 -0.002 0.000 1.463 12 N HN 0.872 nan 8.380 nan 0.000 0.539 13 S N -0.262 115.434 115.700 -0.006 0.000 3.675 13 S HA 0.240 4.716 4.470 0.009 0.000 0.283 13 S C -0.409 174.185 174.600 -0.009 0.000 1.163 13 S CA -0.682 57.515 58.200 -0.004 0.000 1.517 13 S CB 0.916 64.115 63.200 -0.002 0.000 1.619 13 S HN 0.126 nan 8.310 nan 0.000 0.352 14 N N 0.265 118.959 118.700 -0.011 0.000 2.299 14 N HA 0.419 5.164 4.740 0.009 0.000 0.246 14 N C -1.176 174.319 175.510 -0.026 0.000 1.254 14 N CA 0.141 53.182 53.050 -0.015 0.000 0.879 14 N CB 1.318 39.798 38.487 -0.011 0.000 1.214 14 N HN 0.434 nan 8.380 nan 0.000 0.510 15 V N 0.933 120.828 119.914 -0.032 0.000 2.394 15 V HA 0.392 4.517 4.120 0.009 0.000 0.282 15 V C 0.153 176.222 176.094 -0.042 0.000 1.031 15 V CA -0.369 61.902 62.300 -0.049 0.000 0.881 15 V CB 1.962 33.747 31.823 -0.063 0.000 0.982 15 V HN 0.055 nan 8.190 nan 0.000 0.451 16 E N 1.995 122.168 120.200 -0.044 0.000 2.367 16 E HA 0.831 5.186 4.350 0.009 0.000 0.273 16 E C -0.213 176.363 176.600 -0.040 0.000 0.903 16 E CA -0.582 55.797 56.400 -0.035 0.000 0.764 16 E CB 2.684 32.367 29.700 -0.028 0.000 1.252 16 E HN 0.897 nan 8.360 nan 0.000 0.446 17 G N -0.117 108.665 108.800 -0.030 0.000 2.523 17 G HA2 0.478 4.444 3.960 0.009 0.000 0.291 17 G HA3 0.478 4.444 3.960 0.009 0.000 0.291 17 G C -1.737 173.154 174.900 -0.015 0.000 1.450 17 G CA -0.486 44.596 45.100 -0.031 0.000 0.790 17 G HN 0.321 nan 8.290 nan 0.000 0.496 18 V N -0.267 119.637 119.914 -0.015 0.000 2.656 18 V HA 0.754 4.879 4.120 0.009 0.000 0.307 18 V C -0.435 175.664 176.094 0.009 0.000 1.051 18 V CA -0.724 61.575 62.300 -0.002 0.000 0.893 18 V CB 1.775 33.594 31.823 -0.008 0.000 0.999 18 V HN 0.710 nan 8.190 nan 0.000 0.426 19 V N 3.039 122.974 119.914 0.035 0.000 2.588 19 V HA 0.680 4.805 4.120 0.009 0.000 0.304 19 V C 0.005 176.126 176.094 0.045 0.000 1.042 19 V CA -0.465 61.871 62.300 0.060 0.000 0.877 19 V CB 2.378 34.291 31.823 0.150 0.000 0.996 19 V HN 1.033 nan 8.190 nan 0.000 0.425 20 T N 2.953 117.529 114.554 0.036 0.000 2.856 20 T HA 0.871 5.227 4.350 0.009 0.000 0.283 20 T C -1.023 173.697 174.700 0.032 0.000 1.008 20 T CA -0.657 61.459 62.100 0.026 0.000 0.997 20 T CB 1.547 70.423 68.868 0.013 0.000 0.992 20 T HN 0.224 nan 8.240 nan 0.000 0.454 21 L N 2.530 123.768 121.223 0.025 0.000 2.362 21 L HA 0.833 5.179 4.340 0.009 0.000 0.271 21 L C 0.126 177.005 176.870 0.015 0.000 1.002 21 L CA -0.576 54.279 54.840 0.024 0.000 0.818 21 L CB 2.299 44.370 42.059 0.020 0.000 1.298 21 L HN 1.062 nan 8.230 nan 0.000 0.420 22 S N 1.481 117.191 115.700 0.016 0.000 2.536 22 S HA 0.876 5.351 4.470 0.009 0.000 0.271 22 S C -1.184 173.424 174.600 0.013 0.000 1.134 22 S CA -0.742 57.465 58.200 0.012 0.000 0.897 22 S CB 2.046 65.252 63.200 0.010 0.000 1.094 22 S HN 0.715 nan 8.310 nan 0.000 0.473 23 Q N 0.679 120.485 119.800 0.011 0.000 2.456 23 Q HA 0.697 5.042 4.340 0.009 0.000 0.284 23 Q C -2.274 173.732 176.000 0.010 0.000 1.061 23 Q CA -0.842 54.969 55.803 0.012 0.000 0.799 23 Q CB 1.664 30.410 28.738 0.014 0.000 1.445 23 Q HN 0.654 nan 8.270 nan 0.000 0.411 24 D N 2.169 122.575 120.400 0.010 0.000 2.481 24 D HA 0.391 5.036 4.640 0.009 0.000 0.246 24 D C -0.901 175.405 176.300 0.009 0.000 1.109 24 D CA -0.222 53.783 54.000 0.009 0.000 0.845 24 D CB 1.113 41.918 40.800 0.008 0.000 1.160 24 D HN 0.618 nan 8.370 nan 0.000 0.534 25 D N 1.640 122.045 120.400 0.009 0.000 3.455 25 D HA -0.261 4.384 4.640 0.009 0.000 0.216 25 D C 0.646 176.953 176.300 0.012 0.000 1.510 25 D CA 0.431 54.437 54.000 0.010 0.000 1.128 25 D CB -0.696 40.109 40.800 0.009 0.000 0.680 25 D HN 0.594 nan 8.370 nan 0.000 0.828 26 D N 1.138 121.545 120.400 0.012 0.000 2.392 26 D HA 0.125 4.770 4.640 0.009 0.000 0.228 26 D C 1.073 177.382 176.300 0.015 0.000 1.003 26 D CA 1.298 55.307 54.000 0.015 0.000 0.917 26 D CB -0.463 40.345 40.800 0.013 0.000 0.890 26 D HN 0.574 nan 8.370 nan 0.000 0.532 27 G N 0.241 109.049 108.800 0.014 0.000 2.771 27 G HA2 0.179 4.144 3.960 0.009 0.000 0.242 27 G HA3 0.179 4.144 3.960 0.009 0.000 0.242 27 G C -2.258 172.653 174.900 0.018 0.000 1.233 27 G CA -0.906 44.202 45.100 0.014 0.000 0.858 27 G HN 0.170 nan 8.290 nan 0.000 0.591 28 P HA 0.221 nan 4.420 nan 0.000 0.272 28 P C 0.003 177.317 177.300 0.023 0.000 1.230 28 P CA -0.044 63.069 63.100 0.022 0.000 0.788 28 P CB 0.693 32.405 31.700 0.020 0.000 0.949 29 T N 1.546 116.116 114.554 0.027 0.000 2.806 29 T HA 0.306 4.661 4.350 0.009 0.000 0.290 29 T C 0.026 174.745 174.700 0.032 0.000 0.966 29 T CA -0.185 61.931 62.100 0.027 0.000 1.060 29 T CB -0.035 68.851 68.868 0.030 0.000 0.927 29 T HN 0.230 nan 8.240 nan 0.000 0.485 30 T N 3.145 117.715 114.554 0.028 0.000 2.771 30 T HA 0.442 4.797 4.350 0.009 0.000 0.291 30 T C -0.095 174.628 174.700 0.038 0.000 0.954 30 T CA -0.525 61.593 62.100 0.030 0.000 1.045 30 T CB 0.716 69.596 68.868 0.021 0.000 0.917 30 T HN 0.319 nan 8.240 nan 0.000 0.484 31 V N 5.275 125.220 119.914 0.051 0.000 2.350 31 V HA 0.346 4.471 4.120 0.009 0.000 0.285 31 V C -0.192 175.931 176.094 0.049 0.000 1.014 31 V CA -1.075 61.267 62.300 0.071 0.000 0.831 31 V CB 1.179 33.079 31.823 0.128 0.000 1.000 31 V HN 0.801 nan 8.190 nan 0.000 0.433 32 N N 4.133 122.852 118.700 0.033 0.000 2.437 32 N HA 0.447 5.192 4.740 0.009 0.000 0.259 32 N C -0.773 174.729 175.510 -0.013 0.000 0.983 32 N CA -0.240 52.812 53.050 0.003 0.000 0.937 32 N CB 2.447 40.933 38.487 -0.001 0.000 1.122 32 N HN 0.368 nan 8.380 nan 0.000 0.499 33 V N 2.641 122.515 119.914 -0.067 0.000 2.435 33 V HA 0.450 4.575 4.120 0.009 0.000 0.290 33 V C 0.362 176.379 176.094 -0.128 0.000 1.030 33 V CA -0.713 61.504 62.300 -0.138 0.000 0.881 33 V CB 1.733 33.344 31.823 -0.352 0.000 0.983 33 V HN 0.569 nan 8.190 nan 0.000 0.445 34 R N 4.939 125.376 120.500 -0.104 0.000 2.507 34 R HA 0.657 5.003 4.340 0.009 0.000 0.298 34 R C -1.761 174.482 176.300 -0.094 0.000 1.087 34 R CA -0.416 55.628 56.100 -0.093 0.000 0.917 34 R CB 1.185 31.450 30.300 -0.059 0.000 1.173 34 R HN 0.744 nan 8.270 nan 0.000 0.472 35 I N 3.463 123.961 120.570 -0.119 0.000 2.465 35 I HA 0.331 4.506 4.170 0.009 0.000 0.291 35 I C 0.159 176.215 176.117 -0.101 0.000 1.014 35 I CA -0.770 60.462 61.300 -0.112 0.000 1.093 35 I CB 2.438 40.346 38.000 -0.155 0.000 1.267 35 I HN 0.607 nan 8.210 nan 0.000 0.431 36 T N 0.660 115.166 114.554 -0.080 0.000 2.932 36 T HA 0.678 5.034 4.350 0.009 0.000 0.289 36 T C 0.731 175.389 174.700 -0.070 0.000 1.039 36 T CA -0.017 62.042 62.100 -0.068 0.000 1.024 36 T CB 1.830 70.669 68.868 -0.047 0.000 1.090 36 T HN 1.069 nan 8.240 nan 0.000 0.496 37 G N 0.631 109.396 108.800 -0.058 0.000 2.143 37 G HA2 -0.182 3.783 3.960 0.009 0.000 0.249 37 G HA3 -0.182 3.783 3.960 0.009 0.000 0.249 37 G C -0.051 174.811 174.900 -0.062 0.000 0.981 37 G CA 0.117 45.188 45.100 -0.048 0.000 0.665 37 G HN 0.881 nan 8.290 nan 0.000 0.528 38 L N 0.607 121.768 121.223 -0.103 0.000 2.453 38 L HA 0.626 4.971 4.340 0.009 0.000 0.261 38 L C 1.310 178.173 176.870 -0.012 0.000 1.179 38 L CA -0.272 54.474 54.840 -0.158 0.000 0.813 38 L CB 0.934 42.769 42.059 -0.374 0.000 1.110 38 L HN 0.329 nan 8.230 nan 0.000 0.466 39 A N 3.126 126.012 122.820 0.111 0.000 2.440 39 A HA 0.441 4.766 4.320 0.009 0.000 0.251 39 A C -2.271 175.445 177.584 0.219 0.000 1.089 39 A CA -1.178 50.955 52.037 0.161 0.000 0.779 39 A CB -0.401 18.702 19.000 0.172 0.000 1.022 39 A HN 0.412 nan 8.150 nan 0.000 0.492 40 P HA 0.405 nan 4.420 nan 0.000 0.266 40 P C 0.682 178.038 177.300 0.094 0.000 1.195 40 P CA 1.533 64.688 63.100 0.092 0.000 0.768 40 P CB 0.653 32.381 31.700 0.047 0.000 0.838 41 G N 0.763 109.613 108.800 0.084 0.000 2.331 41 G HA2 0.050 4.016 3.960 0.009 0.000 0.479 41 G HA3 0.050 4.016 3.960 0.009 0.000 0.479 41 G C -1.853 173.062 174.900 0.025 0.000 1.262 41 G CA -0.984 44.128 45.100 0.020 0.000 1.029 41 G HN 0.469 nan 8.290 nan 0.000 0.487 42 L N 1.476 122.654 121.223 -0.075 0.000 2.375 42 L HA 0.683 5.028 4.340 0.009 0.000 0.271 42 L C 0.431 177.171 176.870 -0.216 0.000 1.107 42 L CA -0.209 54.602 54.840 -0.047 0.000 0.806 42 L CB 1.187 43.232 42.059 -0.024 0.000 1.146 42 L HN 0.634 nan 8.230 nan 0.000 0.447 43 H N 1.041 120.134 119.070 0.038 0.000 2.865 43 H HA 0.373 4.929 4.556 0.001 0.000 0.362 43 H C -0.210 175.165 175.328 0.080 0.000 1.114 43 H CA -0.758 55.328 56.048 0.063 0.000 1.208 43 H CB 1.942 31.733 29.762 0.048 0.000 1.727 43 H HN 0.721 nan 8.280 nan 0.000 0.534 44 G N 1.456 110.386 108.800 0.217 0.000 2.406 44 G HA2 0.285 4.250 3.960 0.009 0.000 0.251 44 G HA3 0.285 4.250 3.960 0.009 0.000 0.251 44 G C -1.102 173.823 174.900 0.041 0.000 1.271 44 G CA 0.026 45.173 45.100 0.079 0.000 0.859 44 G HN 0.363 nan 8.290 nan 0.000 0.540 45 F N 2.714 122.367 119.950 -0.495 0.000 2.659 45 F HA 0.493 5.027 4.527 0.012 0.000 0.342 45 F C -0.581 174.989 175.800 -0.382 0.000 1.168 45 F CA -0.962 56.859 58.000 -0.298 0.000 1.003 45 F CB 1.099 40.031 39.000 -0.113 0.000 1.267 45 F HN 0.610 nan 8.300 nan 0.000 0.463 46 H N 4.475 123.424 119.070 -0.202 0.000 2.821 46 H HA 0.524 5.086 4.556 0.010 0.000 0.373 46 H C -1.376 173.824 175.328 -0.214 0.000 1.165 46 H CA -1.180 54.724 56.048 -0.241 0.000 1.154 46 H CB 2.596 32.140 29.762 -0.363 0.000 1.765 46 H HN 0.648 nan 8.280 nan 0.000 0.549 47 L N 3.425 124.621 121.223 -0.046 0.000 2.260 47 L HA 0.245 4.591 4.340 0.009 0.000 0.289 47 L C -0.362 176.569 176.870 0.102 0.000 1.057 47 L CA -0.217 54.616 54.840 -0.011 0.000 0.811 47 L CB -0.145 41.886 42.059 -0.046 0.000 1.184 47 L HN 0.635 nan 8.230 nan 0.000 0.429 48 H N 2.885 121.946 119.070 -0.013 0.000 2.499 48 H HA 0.091 4.652 4.556 0.008 0.000 0.352 48 H C 0.135 175.439 175.328 -0.040 0.000 1.237 48 H CA -0.475 55.601 56.048 0.046 0.000 1.343 48 H CB 1.683 31.491 29.762 0.078 0.000 1.578 48 H HN 0.670 nan 8.280 nan 0.000 0.577 49 E N 0.664 120.862 120.200 -0.004 0.000 2.077 49 E HA -0.134 4.222 4.350 0.009 0.000 0.193 49 E C -0.480 175.860 176.600 -0.434 0.000 0.989 49 E CA 1.279 57.503 56.400 -0.294 0.000 0.800 49 E CB 0.297 29.560 29.700 -0.728 0.000 0.746 49 E HN 0.323 nan 8.360 nan 0.000 0.452 50 Y N -1.685 118.663 120.300 0.080 0.000 2.429 50 Y HA 0.453 5.009 4.550 0.009 0.000 0.342 50 Y C 0.845 176.751 175.900 0.010 0.000 1.004 50 Y CA -0.892 57.229 58.100 0.035 0.000 1.075 50 Y CB 1.931 40.417 38.460 0.042 0.000 1.214 50 Y HN -0.115 nan 8.280 nan 0.000 0.455 51 G N 0.874 109.768 108.800 0.157 0.000 3.424 51 G HA2 -0.031 3.934 3.960 0.009 0.000 0.263 51 G HA3 -0.031 3.934 3.960 0.009 0.000 0.263 51 G C -0.430 174.509 174.900 0.065 0.000 1.310 51 G CA -0.122 45.020 45.100 0.070 0.000 1.089 51 G HN 0.492 nan 8.290 nan 0.000 0.534 52 D N 0.877 121.334 120.400 0.095 0.000 2.313 52 D HA 0.245 4.890 4.640 0.009 0.000 0.239 52 D C 1.038 177.356 176.300 0.030 0.000 1.142 52 D CA -0.196 53.830 54.000 0.042 0.000 0.847 52 D CB 1.270 42.077 40.800 0.012 0.000 1.082 52 D HN 0.080 nan 8.370 nan 0.000 0.480 53 T N -0.392 114.168 114.554 0.010 0.000 3.228 53 T HA 0.061 4.417 4.350 0.009 0.000 0.278 53 T C 1.554 176.252 174.700 -0.003 0.000 1.014 53 T CA 0.050 62.151 62.100 0.001 0.000 0.904 53 T CB -0.070 68.794 68.868 -0.007 0.000 1.110 53 T HN 0.350 nan 8.240 nan 0.000 0.541 54 T N 0.826 115.378 114.554 -0.004 0.000 2.595 54 T HA -0.175 4.180 4.350 0.009 0.000 0.264 54 T C 1.292 175.989 174.700 -0.005 0.000 1.058 54 T CA 1.565 63.661 62.100 -0.008 0.000 1.166 54 T CB -0.722 68.138 68.868 -0.013 0.000 0.863 54 T HN 0.447 nan 8.240 nan 0.000 0.415 55 N N 2.133 120.832 118.700 -0.003 0.000 3.324 55 N HA 0.402 5.147 4.740 0.009 0.000 0.302 55 N C 0.706 176.217 175.510 0.002 0.000 1.360 55 N CA 0.720 53.770 53.050 0.000 0.000 1.190 55 N CB -0.491 37.997 38.487 0.002 0.000 1.462 55 N HN 0.813 nan 8.380 nan 0.000 0.532 56 G N 0.395 109.193 108.800 -0.002 0.000 2.539 56 G HA2 -0.329 3.636 3.960 0.009 0.000 0.256 56 G HA3 -0.329 3.636 3.960 0.009 0.000 0.256 56 G C 0.881 175.774 174.900 -0.012 0.000 1.233 56 G CA -0.006 45.090 45.100 -0.007 0.000 0.936 56 G HN 0.468 nan 8.290 nan 0.000 0.571 57 c N 1.021 119.608 118.600 -0.022 0.000 2.562 57 c HA 0.226 4.801 4.570 0.009 0.000 0.266 57 c C 2.968 177.043 174.090 -0.025 0.000 1.382 57 c CA 1.343 57.644 56.329 -0.047 0.000 1.742 57 c CB -1.132 41.327 42.510 -0.085 0.000 1.812 57 c HN 0.533 nan 8.230 nan 0.000 0.559 58 M N 0.852 120.458 119.600 0.011 0.000 2.319 58 M HA -0.039 4.446 4.480 0.009 0.000 0.265 58 M C 2.053 178.394 176.300 0.067 0.000 1.068 58 M CA 1.248 56.575 55.300 0.044 0.000 1.118 58 M CB -1.280 31.345 32.600 0.042 0.000 1.395 58 M HN 0.317 nan 8.290 nan 0.000 0.435 59 S N 0.153 115.883 115.700 0.050 0.000 2.603 59 S HA -0.047 4.429 4.470 0.009 0.000 0.229 59 S C 1.717 176.395 174.600 0.130 0.000 0.972 59 S CA 1.240 59.477 58.200 0.062 0.000 0.935 59 S CB -0.904 62.311 63.200 0.025 0.000 0.769 59 S HN 0.642 nan 8.310 nan 0.000 0.536 60 T N -1.156 113.480 114.554 0.137 0.000 3.100 60 T HA 0.477 4.833 4.350 0.009 0.000 0.253 60 T C 1.265 176.166 174.700 0.334 0.000 1.118 60 T CA 0.377 62.597 62.100 0.200 0.000 1.058 60 T CB -0.363 68.543 68.868 0.064 0.000 0.953 60 T HN 0.673 nan 8.240 nan 0.000 0.515 61 G N 1.375 110.372 108.800 0.329 0.000 2.542 61 G HA2 0.214 4.180 3.960 0.009 0.000 0.235 61 G HA3 0.214 4.180 3.960 0.009 0.000 0.235 61 G C 0.062 175.133 174.900 0.284 0.000 1.286 61 G CA -0.274 45.024 45.100 0.331 0.000 0.904 61 G HN 1.122 nan 8.290 nan 0.000 0.577 62 A N -1.144 121.733 122.820 0.095 0.000 2.298 62 A HA 0.786 5.111 4.320 0.009 0.000 0.302 62 A C 0.390 177.858 177.584 -0.193 0.000 1.177 62 A CA 0.181 52.171 52.037 -0.079 0.000 0.912 62 A CB 0.143 19.029 19.000 -0.190 0.000 1.331 62 A HN 1.041 nan 8.150 nan 0.000 0.504 63 H N -0.770 118.003 119.070 -0.495 0.000 2.928 63 H HA 0.105 4.666 4.556 0.008 0.000 0.338 63 H C -0.521 174.629 175.328 -0.297 0.000 1.047 63 H CA -0.231 55.531 56.048 -0.476 0.000 1.435 63 H CB 0.301 29.843 29.762 -0.366 0.000 1.428 63 H HN 0.490 nan 8.280 nan 0.000 0.590 64 F N 3.623 123.477 119.950 -0.161 0.000 2.593 64 F HA -0.081 4.451 4.527 0.008 0.000 0.393 64 F C 0.270 175.994 175.800 -0.125 0.000 1.037 64 F CA -0.122 57.787 58.000 -0.152 0.000 1.195 64 F CB -0.013 38.927 39.000 -0.100 0.000 1.034 64 F HN 0.498 nan 8.300 nan 0.000 0.552 65 N N 7.707 126.038 118.700 -0.615 0.000 2.711 65 N HA 0.346 5.092 4.740 0.009 0.000 0.263 65 N C -2.234 172.988 175.510 -0.479 0.000 1.667 65 N CA -1.649 51.111 53.050 -0.484 0.000 0.785 65 N CB 0.610 38.870 38.487 -0.378 0.000 1.231 65 N HN 0.194 nan 8.380 nan 0.000 0.503 66 P HA 0.030 nan 4.420 nan 0.000 0.218 66 P C 0.293 177.464 177.300 -0.215 0.000 1.149 66 P CA 0.990 63.834 63.100 -0.426 0.000 0.817 66 P CB 0.361 31.802 31.700 -0.432 0.000 0.785 67 N N -0.345 118.248 118.700 -0.178 0.000 2.314 67 N HA 0.042 4.787 4.740 0.009 0.000 0.200 67 N C -0.180 175.293 175.510 -0.063 0.000 1.135 67 N CA 0.057 53.051 53.050 -0.094 0.000 0.835 67 N CB -0.237 38.208 38.487 -0.070 0.000 0.989 67 N HN 0.153 nan 8.380 nan 0.000 0.478 68 K N 0.791 121.147 120.400 -0.074 0.000 3.311 68 K HA -0.186 4.140 4.320 0.009 0.000 0.270 68 K C -0.294 176.308 176.600 0.003 0.000 0.927 68 K CA 0.549 56.813 56.287 -0.039 0.000 0.706 68 K CB -1.577 30.899 32.500 -0.039 0.000 1.418 68 K HN 0.313 nan 8.250 nan 0.000 0.459 69 L N -0.704 120.547 121.223 0.047 0.000 2.491 69 L HA 0.451 4.797 4.340 0.009 0.000 0.264 69 L C 1.285 178.207 176.870 0.086 0.000 1.053 69 L CA -1.039 53.825 54.840 0.040 0.000 0.858 69 L CB 1.105 43.160 42.059 -0.008 0.000 1.519 69 L HN 0.241 nan 8.230 nan 0.000 0.508 70 T N -3.845 110.683 114.554 -0.044 0.000 2.912 70 T HA 0.292 4.647 4.350 0.009 0.000 0.280 70 T C -0.288 174.112 174.700 -0.500 0.000 0.989 70 T CA -0.581 61.454 62.100 -0.109 0.000 0.995 70 T CB 1.126 69.963 68.868 -0.051 0.000 1.077 70 T HN 0.483 nan 8.240 nan 0.000 0.531 71 H N -0.699 117.996 119.070 -0.624 0.000 2.871 71 H HA 0.518 5.078 4.556 0.008 0.000 0.355 71 H C 0.505 175.650 175.328 -0.306 0.000 1.092 71 H CA 1.688 57.360 56.048 -0.627 0.000 1.420 71 H CB -0.118 29.492 29.762 -0.253 0.000 1.400 71 H HN 1.082 nan 8.280 nan 0.000 0.604 72 G N 1.122 109.443 108.800 -0.799 0.000 2.606 72 G HA2 0.576 4.542 3.960 0.009 0.000 0.300 72 G HA3 0.576 4.542 3.960 0.009 0.000 0.300 72 G C -1.478 173.149 174.900 -0.454 0.000 1.360 72 G CA -0.374 44.451 45.100 -0.458 0.000 0.783 72 G HN 0.857 nan 8.290 nan 0.000 0.484 73 A N -0.338 122.354 122.820 -0.214 0.000 2.264 73 A HA 0.791 5.117 4.320 0.009 0.000 0.304 73 A C -1.346 176.188 177.584 -0.084 0.000 1.100 73 A CA -1.218 50.750 52.037 -0.115 0.000 0.839 73 A CB 0.868 19.837 19.000 -0.051 0.000 1.121 73 A HN 0.319 nan 8.150 nan 0.000 0.496 74 P HA -0.077 nan 4.420 nan 0.000 0.218 74 P C 1.265 178.557 177.300 -0.013 0.000 1.148 74 P CA 1.883 64.978 63.100 -0.008 0.000 0.822 74 P CB 0.180 31.895 31.700 0.025 0.000 0.784 75 G N -1.733 107.058 108.800 -0.015 0.000 2.985 75 G HA2 -0.021 3.945 3.960 0.009 0.000 0.209 75 G HA3 -0.021 3.945 3.960 0.009 0.000 0.209 75 G C 0.181 175.066 174.900 -0.024 0.000 1.165 75 G CA -0.060 45.032 45.100 -0.013 0.000 0.776 75 G HN 0.183 nan 8.290 nan 0.000 0.541 76 D N 0.058 120.433 120.400 -0.041 0.000 2.384 76 D HA 0.260 4.905 4.640 0.009 0.000 0.244 76 D C 1.248 177.521 176.300 -0.045 0.000 1.251 76 D CA -0.297 53.674 54.000 -0.049 0.000 0.961 76 D CB 0.833 41.588 40.800 -0.075 0.000 1.116 76 D HN -0.130 nan 8.370 nan 0.000 0.484 77 E N -0.199 119.975 120.200 -0.044 0.000 2.127 77 E HA 0.079 4.435 4.350 0.009 0.000 0.191 77 E C 0.398 176.968 176.600 -0.051 0.000 0.964 77 E CA 0.443 56.820 56.400 -0.039 0.000 0.832 77 E CB 0.169 29.851 29.700 -0.030 0.000 0.790 77 E HN 0.370 nan 8.360 nan 0.000 0.465 78 I N 3.417 123.949 120.570 -0.064 0.000 2.269 78 I HA 0.287 4.463 4.170 0.009 0.000 0.293 78 I C 0.126 176.163 176.117 -0.133 0.000 1.106 78 I CA -0.151 61.101 61.300 -0.081 0.000 1.248 78 I CB -0.773 37.185 38.000 -0.071 0.000 1.444 78 I HN -0.011 nan 8.210 nan 0.000 0.497 79 R N 2.877 123.293 120.500 -0.140 0.000 2.692 79 R HA 0.519 4.864 4.340 0.009 0.000 0.269 79 R C -1.056 175.169 176.300 -0.125 0.000 1.030 79 R CA -0.997 54.974 56.100 -0.216 0.000 0.882 79 R CB 1.221 31.422 30.300 -0.165 0.000 1.250 79 R HN 0.402 nan 8.270 nan 0.000 0.465 80 H N 0.112 119.146 119.070 -0.059 0.000 2.790 80 H HA 0.184 4.745 4.556 0.008 0.000 0.358 80 H C 1.129 176.426 175.328 -0.051 0.000 1.103 80 H CA 0.160 56.176 56.048 -0.052 0.000 1.426 80 H CB 1.403 31.180 29.762 0.024 0.000 1.424 80 H HN 0.826 nan 8.280 nan 0.000 0.599 81 A N 2.824 125.669 122.820 0.041 0.000 1.978 81 A HA -0.142 4.183 4.320 0.009 0.000 0.220 81 A C 2.381 180.058 177.584 0.156 0.000 1.170 81 A CA 1.634 53.708 52.037 0.061 0.000 0.636 81 A CB -0.835 18.167 19.000 0.003 0.000 0.810 81 A HN 0.879 nan 8.150 nan 0.000 0.448 82 G N -0.697 108.213 108.800 0.184 0.000 2.920 82 G HA2 0.166 4.132 3.960 0.009 0.000 0.208 82 G HA3 0.166 4.132 3.960 0.009 0.000 0.208 82 G C -0.444 174.504 174.900 0.080 0.000 1.159 82 G CA 0.027 45.215 45.100 0.147 0.000 0.784 82 G HN 0.351 nan 8.290 nan 0.000 0.535 83 D N 0.952 121.408 120.400 0.094 0.000 2.402 83 D HA 0.199 4.844 4.640 0.009 0.000 0.235 83 D C 1.284 177.648 176.300 0.106 0.000 1.226 83 D CA -0.047 54.010 54.000 0.096 0.000 0.918 83 D CB 1.262 42.028 40.800 -0.056 0.000 1.043 83 D HN 0.128 nan 8.370 nan 0.000 0.506 84 L N 1.093 122.408 121.223 0.155 0.000 2.607 84 L HA 0.235 4.581 4.340 0.009 0.000 0.228 84 L C 1.528 178.498 176.870 0.167 0.000 1.123 84 L CA -0.027 54.898 54.840 0.143 0.000 0.890 84 L CB -0.245 41.909 42.059 0.158 0.000 1.103 84 L HN 0.557 nan 8.230 nan 0.000 0.468 85 G N 0.713 109.623 108.800 0.183 0.000 2.503 85 G HA2 -0.227 3.739 3.960 0.009 0.000 0.235 85 G HA3 -0.227 3.739 3.960 0.009 0.000 0.235 85 G C -0.425 174.562 174.900 0.145 0.000 1.179 85 G CA -0.544 44.649 45.100 0.155 0.000 0.944 85 G HN 0.204 nan 8.290 nan 0.000 0.580 86 N N -0.116 118.652 118.700 0.114 0.000 2.384 86 N HA 0.673 5.418 4.740 0.009 0.000 0.301 86 N C -1.059 174.491 175.510 0.066 0.000 1.133 86 N CA -0.427 52.682 53.050 0.098 0.000 0.853 86 N CB 1.920 40.454 38.487 0.078 0.000 1.241 86 N HN 0.397 nan 8.380 nan 0.000 0.502 87 I N 1.261 121.863 120.570 0.053 0.000 2.441 87 I HA 0.268 4.443 4.170 0.009 0.000 0.295 87 I C -0.456 175.678 176.117 0.028 0.000 0.994 87 I CA -0.915 60.364 61.300 -0.035 0.000 1.144 87 I CB 1.737 39.631 38.000 -0.177 0.000 1.314 87 I HN 0.150 nan 8.210 nan 0.000 0.445 88 V N 6.425 126.339 119.914 0.001 0.000 2.383 88 V HA 0.671 4.797 4.120 0.009 0.000 0.275 88 V C 0.351 176.460 176.094 0.025 0.000 1.036 88 V CA -0.843 61.476 62.300 0.032 0.000 0.889 88 V CB 1.071 32.903 31.823 0.015 0.000 0.985 88 V HN 0.826 nan 8.190 nan 0.000 0.459 89 A N 4.901 127.768 122.820 0.079 0.000 2.276 89 A HA 0.613 4.939 4.320 0.009 0.000 0.300 89 A C 0.438 178.042 177.584 0.033 0.000 1.235 89 A CA -0.665 51.397 52.037 0.041 0.000 0.867 89 A CB 0.047 19.090 19.000 0.071 0.000 1.137 89 A HN 0.977 nan 8.150 nan 0.000 0.527 90 N N 2.315 121.018 118.700 0.006 0.000 2.285 90 N HA 0.305 5.050 4.740 0.009 0.000 0.262 90 N C 1.054 176.570 175.510 0.010 0.000 1.299 90 N CA 0.163 53.217 53.050 0.005 0.000 0.930 90 N CB 0.189 38.673 38.487 -0.005 0.000 1.157 90 N HN 0.483 nan 8.380 nan 0.000 0.532 91 A N -1.341 121.483 122.820 0.007 0.000 2.125 91 A HA -0.121 4.204 4.320 0.009 0.000 0.219 91 A C 0.979 178.567 177.584 0.005 0.000 1.156 91 A CA 1.302 53.344 52.037 0.008 0.000 0.671 91 A CB -0.541 18.463 19.000 0.006 0.000 0.794 91 A HN 0.682 nan 8.150 nan 0.000 0.459 92 D N -1.478 118.922 120.400 -0.001 0.000 2.349 92 D HA 0.258 4.903 4.640 0.009 0.000 0.214 92 D C 1.241 177.536 176.300 -0.008 0.000 1.063 92 D CA 1.011 55.009 54.000 -0.005 0.000 0.847 92 D CB 0.301 41.096 40.800 -0.009 0.000 0.933 92 D HN 0.552 nan 8.370 nan 0.000 0.513 93 G N 0.561 109.357 108.800 -0.006 0.000 2.132 93 G HA2 -0.234 3.731 3.960 0.009 0.000 0.228 93 G HA3 -0.234 3.731 3.960 0.009 0.000 0.228 93 G C 0.105 174.980 174.900 -0.041 0.000 1.000 93 G CA 0.041 45.133 45.100 -0.015 0.000 0.693 93 G HN 0.236 nan 8.290 nan 0.000 0.515 94 V N 0.274 120.166 119.914 -0.037 0.000 2.495 94 V HA 0.845 4.970 4.120 0.009 0.000 0.298 94 V C 0.394 176.453 176.094 -0.059 0.000 1.031 94 V CA -0.233 62.035 62.300 -0.053 0.000 0.871 94 V CB 1.847 33.645 31.823 -0.042 0.000 0.988 94 V HN 1.262 nan 8.190 nan 0.000 0.432 95 A N 4.082 126.848 122.820 -0.089 0.000 2.285 95 A HA 0.757 5.083 4.320 0.009 0.000 0.310 95 A C -0.417 177.097 177.584 -0.116 0.000 1.266 95 A CA -0.495 51.481 52.037 -0.102 0.000 0.832 95 A CB 0.586 19.503 19.000 -0.138 0.000 1.163 95 A HN 0.826 nan 8.150 nan 0.000 0.499 96 E N 0.841 120.987 120.200 -0.090 0.000 2.187 96 E HA 0.619 4.974 4.350 0.009 0.000 0.268 96 E C -1.500 175.050 176.600 -0.083 0.000 0.896 96 E CA -0.567 55.782 56.400 -0.085 0.000 0.766 96 E CB 2.439 32.104 29.700 -0.058 0.000 1.142 96 E HN 0.575 nan 8.360 nan 0.000 0.408 97 V N 2.202 122.060 119.914 -0.093 0.000 3.108 97 V HA 0.350 4.475 4.120 0.009 0.000 0.287 97 V C -1.719 174.338 176.094 -0.062 0.000 1.436 97 V CA -0.338 61.916 62.300 -0.077 0.000 1.001 97 V CB 2.532 34.297 31.823 -0.096 0.000 1.141 97 V HN 0.670 nan 8.190 nan 0.000 0.443 98 T N 7.247 121.782 114.554 -0.031 0.000 2.791 98 T HA 0.670 5.026 4.350 0.009 0.000 0.288 98 T C -0.534 174.170 174.700 0.006 0.000 0.999 98 T CA -0.226 61.868 62.100 -0.011 0.000 0.952 98 T CB 0.799 69.664 68.868 -0.005 0.000 0.938 98 T HN 0.589 nan 8.240 nan 0.000 0.444 99 L N 2.730 123.969 121.223 0.027 0.000 2.334 99 L HA 0.825 5.170 4.340 0.009 0.000 0.272 99 L C -0.445 176.453 176.870 0.046 0.000 1.020 99 L CA -1.277 53.591 54.840 0.047 0.000 0.812 99 L CB 1.646 43.758 42.059 0.088 0.000 1.264 99 L HN 0.262 nan 8.230 nan 0.000 0.439 100 V N 0.589 120.528 119.914 0.042 0.000 2.604 100 V HA 0.480 4.605 4.120 0.009 0.000 0.305 100 V C -1.168 174.951 176.094 0.041 0.000 1.043 100 V CA -0.380 61.943 62.300 0.038 0.000 0.888 100 V CB 2.118 33.957 31.823 0.027 0.000 0.995 100 V HN 0.766 nan 8.190 nan 0.000 0.429 101 D N 2.007 122.432 120.400 0.043 0.000 2.756 101 D HA 0.423 5.068 4.640 0.009 0.000 0.226 101 D C 0.421 176.744 176.300 0.039 0.000 1.186 101 D CA -0.471 53.555 54.000 0.043 0.000 0.845 101 D CB 1.892 42.725 40.800 0.055 0.000 1.610 101 D HN 0.317 nan 8.370 nan 0.000 0.465 102 N N 0.487 119.208 118.700 0.035 0.000 2.395 102 N HA -0.014 4.731 4.740 0.009 0.000 0.175 102 N C 0.423 175.959 175.510 0.044 0.000 1.029 102 N CA 0.725 53.795 53.050 0.033 0.000 0.897 102 N CB 0.321 38.823 38.487 0.024 0.000 0.991 102 N HN 0.510 nan 8.380 nan 0.000 0.441 103 Q N 0.423 120.257 119.800 0.055 0.000 2.220 103 Q HA 0.248 4.594 4.340 0.009 0.000 0.205 103 Q C 0.108 176.186 176.000 0.130 0.000 0.865 103 Q CA 0.067 55.916 55.803 0.077 0.000 0.960 103 Q CB 0.490 29.265 28.738 0.062 0.000 1.097 103 Q HN 0.401 nan 8.270 nan 0.000 0.493 104 I N -2.493 118.137 120.570 0.100 0.000 2.833 104 I HA 0.475 4.651 4.170 0.009 0.000 0.286 104 I C -2.882 173.262 176.117 0.046 0.000 1.287 104 I CA -2.593 58.761 61.300 0.090 0.000 1.046 104 I CB 0.648 38.683 38.000 0.058 0.000 1.612 104 I HN -0.266 nan 8.210 nan 0.000 0.585 105 P HA 0.234 nan 4.420 nan 0.000 0.272 105 P C 0.404 177.708 177.300 0.006 0.000 1.240 105 P CA -0.226 62.893 63.100 0.031 0.000 0.791 105 P CB 1.157 32.883 31.700 0.043 0.000 0.978 106 L N -0.737 120.489 121.223 0.004 0.000 2.640 106 L HA 0.202 4.547 4.340 0.009 0.000 0.230 106 L C 0.589 177.456 176.870 -0.004 0.000 1.123 106 L CA 0.323 55.158 54.840 -0.008 0.000 0.900 106 L CB -0.396 41.660 42.059 -0.006 0.000 1.146 106 L HN 0.495 nan 8.230 nan 0.000 0.484 107 T N -3.216 111.341 114.554 0.006 0.000 2.812 107 T HA 0.762 5.117 4.350 0.009 0.000 0.294 107 T C 0.131 174.843 174.700 0.019 0.000 1.159 107 T CA -0.254 61.852 62.100 0.009 0.000 1.008 107 T CB 2.173 71.047 68.868 0.010 0.000 1.289 107 T HN 0.183 nan 8.240 nan 0.000 0.514 108 G N 1.012 109.824 108.800 0.021 0.000 2.725 108 G HA2 -0.053 3.912 3.960 0.009 0.000 0.220 108 G HA3 -0.053 3.912 3.960 0.009 0.000 0.220 108 G C -2.181 172.743 174.900 0.039 0.000 1.357 108 G CA -0.199 44.918 45.100 0.029 0.000 0.866 108 G HN 0.765 nan 8.290 nan 0.000 0.548 109 P HA 0.037 nan 4.420 nan 0.000 0.219 109 P C 1.184 178.546 177.300 0.103 0.000 1.150 109 P CA 1.277 64.413 63.100 0.062 0.000 0.814 109 P CB 0.006 31.737 31.700 0.052 0.000 0.787 110 N N -0.934 117.838 118.700 0.120 0.000 2.322 110 N HA 0.034 4.779 4.740 0.009 0.000 0.216 110 N C 0.117 175.722 175.510 0.158 0.000 1.144 110 N CA 0.125 53.312 53.050 0.228 0.000 0.830 110 N CB -0.547 38.069 38.487 0.215 0.000 1.034 110 N HN 0.017 nan 8.380 nan 0.000 0.484 111 S N 0.159 115.891 115.700 0.052 0.000 2.558 111 S HA 0.040 4.516 4.470 0.009 0.000 0.288 111 S C 1.330 175.834 174.600 -0.160 0.000 1.318 111 S CA -0.332 57.851 58.200 -0.028 0.000 1.056 111 S CB 0.595 63.782 63.200 -0.021 0.000 0.853 111 S HN 0.189 nan 8.310 nan 0.000 0.505 112 V N 3.198 122.996 119.914 -0.193 0.000 3.483 112 V HA 0.408 4.533 4.120 0.009 0.000 0.301 112 V C 0.245 176.223 176.094 -0.193 0.000 1.389 112 V CA -0.330 61.777 62.300 -0.321 0.000 1.101 112 V CB -0.098 31.544 31.823 -0.303 0.000 0.971 112 V HN 0.550 nan 8.190 nan 0.000 0.434 113 V N 2.805 122.648 119.914 -0.118 0.000 2.529 113 V HA 0.581 4.707 4.120 0.009 0.000 0.292 113 V C 1.641 177.689 176.094 -0.077 0.000 1.028 113 V CA 1.343 63.598 62.300 -0.075 0.000 1.074 113 V CB -0.080 31.716 31.823 -0.045 0.000 0.958 113 V HN 0.930 nan 8.190 nan 0.000 0.481 114 G N 4.302 113.066 108.800 -0.060 0.000 2.175 114 G HA2 -0.194 3.771 3.960 0.009 0.000 0.244 114 G HA3 -0.194 3.771 3.960 0.009 0.000 0.244 114 G C 0.326 175.201 174.900 -0.042 0.000 0.982 114 G CA 0.157 45.235 45.100 -0.037 0.000 0.641 114 G HN 0.613 nan 8.290 nan 0.000 0.527 115 R N -0.055 120.387 120.500 -0.095 0.000 2.730 115 R HA 0.848 5.194 4.340 0.009 0.000 0.228 115 R C 0.189 176.449 176.300 -0.067 0.000 1.312 115 R CA -0.104 55.932 56.100 -0.107 0.000 1.093 115 R CB 0.829 30.969 30.300 -0.266 0.000 1.583 115 R HN 0.596 nan 8.270 nan 0.000 0.535 116 A N 0.773 123.564 122.820 -0.047 0.000 2.356 116 A HA 0.615 4.941 4.320 0.009 0.000 0.323 116 A C -0.920 176.630 177.584 -0.057 0.000 1.119 116 A CA -0.707 51.308 52.037 -0.037 0.000 0.790 116 A CB 1.024 20.013 19.000 -0.018 0.000 1.273 116 A HN 0.453 nan 8.150 nan 0.000 0.452 117 L N 1.607 122.778 121.223 -0.087 0.000 2.317 117 L HA 0.642 4.987 4.340 0.009 0.000 0.281 117 L C -0.926 175.844 176.870 -0.167 0.000 1.024 117 L CA -0.766 53.979 54.840 -0.158 0.000 0.810 117 L CB 1.878 43.849 42.059 -0.147 0.000 1.240 117 L HN 0.452 nan 8.230 nan 0.000 0.427 118 V N 3.632 123.405 119.914 -0.235 0.000 2.656 118 V HA 0.403 4.528 4.120 0.009 0.000 0.307 118 V C -0.503 175.458 176.094 -0.222 0.000 1.051 118 V CA -0.756 61.365 62.300 -0.298 0.000 0.893 118 V CB 2.484 33.937 31.823 -0.617 0.000 0.999 118 V HN 0.439 nan 8.190 nan 0.000 0.426 119 V N 4.775 124.614 119.914 -0.125 0.000 2.435 119 V HA 0.572 4.697 4.120 0.009 0.000 0.290 119 V C -0.267 175.756 176.094 -0.118 0.000 1.030 119 V CA -0.157 62.160 62.300 0.029 0.000 0.881 119 V CB 1.205 33.089 31.823 0.100 0.000 0.983 119 V HN 0.911 nan 8.190 nan 0.000 0.445 120 H N 3.818 122.978 119.070 0.150 0.000 2.517 120 H HA 0.307 4.867 4.556 0.007 0.000 0.346 120 H C 0.638 176.116 175.328 0.249 0.000 1.222 120 H CA 0.099 56.251 56.048 0.174 0.000 1.314 120 H CB 1.838 31.721 29.762 0.202 0.000 1.609 120 H HN 0.836 nan 8.280 nan 0.000 0.571 121 E N 0.900 121.301 120.200 0.336 0.000 2.158 121 E HA 0.000 4.356 4.350 0.009 0.000 0.191 121 E C -0.202 176.500 176.600 0.171 0.000 0.982 121 E CA 0.528 57.091 56.400 0.273 0.000 0.823 121 E CB 0.387 30.188 29.700 0.169 0.000 0.766 121 E HN 0.360 nan 8.360 nan 0.000 0.468 122 L N 0.531 121.820 121.223 0.109 0.000 2.256 122 L HA 0.387 4.732 4.340 0.009 0.000 0.261 122 L C 0.113 176.965 176.870 -0.028 0.000 1.022 122 L CA -1.139 53.687 54.840 -0.025 0.000 0.828 122 L CB 1.343 43.401 42.059 -0.001 0.000 1.374 122 L HN -0.040 nan 8.230 nan 0.000 0.436 123 E N 1.079 121.240 120.200 -0.064 0.000 2.384 123 E HA -0.048 4.307 4.350 0.009 0.000 0.266 123 E C -1.017 175.609 176.600 0.042 0.000 1.012 123 E CA -0.442 55.946 56.400 -0.021 0.000 0.901 123 E CB 0.834 30.517 29.700 -0.028 0.000 0.967 123 E HN 0.443 nan 8.360 nan 0.000 0.435 124 D N 3.139 123.600 120.400 0.101 0.000 2.351 124 D HA -0.044 4.602 4.640 0.009 0.000 0.251 124 D C 0.138 176.523 176.300 0.141 0.000 1.137 124 D CA -0.347 53.757 54.000 0.175 0.000 0.879 124 D CB 1.040 42.038 40.800 0.330 0.000 1.181 124 D HN 0.502 nan 8.370 nan 0.000 0.448 125 D N 2.993 123.468 120.400 0.125 0.000 2.328 125 D HA -0.034 4.611 4.640 0.009 0.000 0.221 125 D C 0.992 177.363 176.300 0.118 0.000 1.072 125 D CA -0.288 53.770 54.000 0.096 0.000 0.850 125 D CB -0.236 40.598 40.800 0.058 0.000 0.922 125 D HN 0.275 nan 8.370 nan 0.000 0.516 126 L N -0.733 120.603 121.223 0.189 0.000 4.429 126 L HA -0.168 4.177 4.340 0.009 0.000 0.422 126 L C 1.677 178.569 176.870 0.037 0.000 1.149 126 L CA 1.044 55.930 54.840 0.078 0.000 0.972 126 L CB -1.909 40.167 42.059 0.029 0.000 2.059 126 L HN 0.504 nan 8.230 nan 0.000 0.870 127 G N -2.237 106.660 108.800 0.161 0.000 2.317 127 G HA2 -0.323 3.642 3.960 0.009 0.000 0.227 127 G HA3 -0.323 3.642 3.960 0.009 0.000 0.227 127 G C 0.798 175.731 174.900 0.055 0.000 1.042 127 G CA 0.167 45.329 45.100 0.102 0.000 0.623 127 G HN 0.318 nan 8.290 nan 0.000 0.509 128 K N 1.744 122.169 120.400 0.042 0.000 2.589 128 K HA 0.298 4.624 4.320 0.009 0.000 0.204 128 K C 1.784 178.408 176.600 0.039 0.000 1.029 128 K CA 0.674 56.979 56.287 0.030 0.000 1.177 128 K CB 0.206 32.718 32.500 0.019 0.000 0.902 128 K HN 0.505 nan 8.250 nan 0.000 0.501 129 G N 0.651 109.484 108.800 0.055 0.000 2.986 129 G HA2 0.109 4.074 3.960 0.009 0.000 0.213 129 G HA3 0.109 4.074 3.960 0.009 0.000 0.213 129 G C 0.915 175.861 174.900 0.077 0.000 1.156 129 G CA 0.087 45.226 45.100 0.064 0.000 0.763 129 G HN 0.371 nan 8.290 nan 0.000 0.547 130 G N 0.068 108.907 108.800 0.065 0.000 2.390 130 G HA2 -0.301 3.664 3.960 0.009 0.000 0.299 130 G HA3 -0.301 3.664 3.960 0.009 0.000 0.299 130 G C 0.034 174.981 174.900 0.078 0.000 1.002 130 G CA 0.935 46.067 45.100 0.054 0.000 0.979 130 G HN 0.900 nan 8.290 nan 0.000 0.513 131 H N -1.799 117.270 119.070 -0.002 0.000 2.651 131 H HA 0.542 5.103 4.556 0.009 0.000 0.353 131 H C 1.288 176.609 175.328 -0.012 0.000 1.178 131 H CA -0.213 55.831 56.048 -0.007 0.000 1.224 131 H CB 1.176 30.933 29.762 -0.008 0.000 1.702 131 H HN 0.095 nan 8.280 nan 0.000 0.550 132 E N 2.044 122.446 120.200 0.336 0.000 2.153 132 E HA -0.137 4.218 4.350 0.009 0.000 0.194 132 E C 1.053 177.756 176.600 0.172 0.000 0.988 132 E CA 1.130 57.659 56.400 0.214 0.000 0.811 132 E CB 0.112 29.898 29.700 0.144 0.000 0.746 132 E HN 0.677 nan 8.360 nan 0.000 0.466 133 L N 0.029 121.363 121.223 0.184 0.000 2.418 133 L HA 0.011 4.357 4.340 0.009 0.000 0.218 133 L C 2.400 179.201 176.870 -0.116 0.000 1.125 133 L CA 0.048 54.836 54.840 -0.087 0.000 0.835 133 L CB 0.049 41.932 42.059 -0.293 0.000 0.953 133 L HN 0.055 nan 8.230 nan 0.000 0.454 134 S N 0.315 115.998 115.700 -0.029 0.000 2.402 134 S HA -0.126 4.349 4.470 0.009 0.000 0.233 134 S C 1.753 176.361 174.600 0.015 0.000 1.030 134 S CA 1.284 59.483 58.200 -0.002 0.000 1.003 134 S CB -0.105 63.134 63.200 0.065 0.000 0.813 134 S HN 0.365 nan 8.310 nan 0.000 0.477 135 L N 0.573 121.801 121.223 0.008 0.000 2.607 135 L HA 0.092 4.437 4.340 0.009 0.000 0.228 135 L C 2.236 179.123 176.870 0.029 0.000 1.123 135 L CA 0.825 55.681 54.840 0.027 0.000 0.890 135 L CB -0.193 41.877 42.059 0.018 0.000 1.103 135 L HN 0.447 nan 8.230 nan 0.000 0.468 136 T N -5.741 108.781 114.554 -0.053 0.000 3.151 136 T HA -0.054 4.301 4.350 0.009 0.000 0.239 136 T C 1.640 176.113 174.700 -0.377 0.000 0.979 136 T CA 0.833 62.876 62.100 -0.095 0.000 1.194 136 T CB -0.128 68.669 68.868 -0.120 0.000 0.982 136 T HN 0.137 nan 8.240 nan 0.000 0.428 137 T N -1.842 112.421 114.554 -0.486 0.000 3.001 137 T HA 0.475 4.830 4.350 0.009 0.000 0.251 137 T C 1.902 176.164 174.700 -0.729 0.000 1.040 137 T CA 0.982 62.685 62.100 -0.663 0.000 0.985 137 T CB -0.167 68.464 68.868 -0.395 0.000 1.011 137 T HN 1.264 nan 8.240 nan 0.000 0.509 138 G N 2.417 110.788 108.800 -0.715 0.000 2.184 138 G HA2 -0.371 3.594 3.960 0.009 0.000 0.264 138 G HA3 -0.371 3.594 3.960 0.009 0.000 0.264 138 G C 0.283 175.075 174.900 -0.181 0.000 0.975 138 G CA 0.451 45.324 45.100 -0.377 0.000 0.642 138 G HN 1.041 nan 8.290 nan 0.000 0.536 139 N N -1.661 116.889 118.700 -0.249 0.000 2.738 139 N HA -0.153 4.592 4.740 0.009 0.000 0.249 139 N C 1.135 176.567 175.510 -0.131 0.000 1.047 139 N CA 0.874 53.782 53.050 -0.238 0.000 0.707 139 N CB -1.128 37.169 38.487 -0.316 0.000 0.937 139 N HN 1.527 nan 8.380 nan 0.000 0.545 140 A N 0.612 123.363 122.820 -0.115 0.000 2.308 140 A HA 0.525 4.850 4.320 0.009 0.000 0.217 140 A C 1.400 179.002 177.584 0.030 0.000 1.216 140 A CA 1.335 53.353 52.037 -0.033 0.000 0.864 140 A CB -0.028 18.939 19.000 -0.054 0.000 0.902 140 A HN 1.252 nan 8.150 nan 0.000 0.499 141 G N -1.176 107.627 108.800 0.005 0.000 2.642 141 G HA2 0.208 4.174 3.960 0.009 0.000 0.231 141 G HA3 0.208 4.174 3.960 0.009 0.000 0.231 141 G C 0.583 175.582 174.900 0.164 0.000 1.338 141 G CA -0.306 44.835 45.100 0.068 0.000 0.883 141 G HN 1.426 nan 8.290 nan 0.000 0.570 142 G N -0.753 108.138 108.800 0.153 0.000 2.716 142 G HA2 0.487 4.453 3.960 0.009 0.000 0.251 142 G HA3 0.487 4.453 3.960 0.009 0.000 0.251 142 G C 0.217 175.247 174.900 0.217 0.000 1.224 142 G CA 0.015 45.211 45.100 0.161 0.000 0.891 142 G HN 0.758 nan 8.290 nan 0.000 0.561 143 R N 0.260 120.829 120.500 0.114 0.000 2.265 143 R HA 0.317 4.662 4.340 0.009 0.000 0.328 143 R C 0.912 177.193 176.300 -0.033 0.000 0.969 143 R CA -0.537 55.555 56.100 -0.013 0.000 0.832 143 R CB 1.465 31.723 30.300 -0.071 0.000 1.139 143 R HN 0.382 nan 8.270 nan 0.000 0.457 144 L N 1.415 122.610 121.223 -0.047 0.000 2.162 144 L HA 0.247 4.592 4.340 0.009 0.000 0.205 144 L C 0.683 177.523 176.870 -0.050 0.000 1.086 144 L CA 0.603 55.427 54.840 -0.027 0.000 0.778 144 L CB 0.186 42.236 42.059 -0.015 0.000 0.928 144 L HN 0.670 nan 8.230 nan 0.000 0.446 145 A N -1.302 121.470 122.820 -0.080 0.000 2.605 145 A HA 0.587 4.912 4.320 0.009 0.000 0.294 145 A C -1.289 176.238 177.584 -0.094 0.000 1.062 145 A CA -0.598 51.397 52.037 -0.069 0.000 0.682 145 A CB 1.032 20.003 19.000 -0.048 0.000 1.278 145 A HN 0.208 nan 8.150 nan 0.000 0.410 146 c N -0.782 117.772 118.600 -0.077 0.000 3.318 146 c HA 1.061 5.637 4.570 0.009 0.000 0.322 146 c C 0.140 174.201 174.090 -0.049 0.000 1.398 146 c CA -0.115 56.163 56.329 -0.086 0.000 1.339 146 c CB 1.232 43.663 42.510 -0.130 0.000 1.668 146 c HN 2.359 nan 8.230 nan 0.000 0.462 147 G N -0.023 108.752 108.800 -0.041 0.000 2.704 147 G HA2 0.633 4.598 3.960 0.009 0.000 0.293 147 G HA3 0.633 4.598 3.960 0.009 0.000 0.293 147 G C -1.408 173.477 174.900 -0.026 0.000 1.421 147 G CA -0.556 44.529 45.100 -0.025 0.000 0.870 147 G HN 1.200 nan 8.290 nan 0.000 0.492 148 V N 0.628 120.531 119.914 -0.018 0.000 2.614 148 V HA 0.222 4.347 4.120 0.009 0.000 0.291 148 V C 0.654 176.736 176.094 -0.021 0.000 1.049 148 V CA -0.527 61.762 62.300 -0.018 0.000 1.038 148 V CB 1.493 33.310 31.823 -0.010 0.000 0.980 148 V HN 0.495 nan 8.190 nan 0.000 0.481 149 V N 4.836 124.731 119.914 -0.032 0.000 2.415 149 V HA 0.508 4.634 4.120 0.009 0.000 0.267 149 V C 0.881 176.959 176.094 -0.026 0.000 1.042 149 V CA 0.492 62.773 62.300 -0.032 0.000 1.000 149 V CB 0.566 32.357 31.823 -0.053 0.000 1.015 149 V HN 1.050 nan 8.190 nan 0.000 0.478 150 G N 4.390 113.181 108.800 -0.016 0.000 2.511 150 G HA2 0.684 4.649 3.960 0.009 0.000 0.318 150 G HA3 0.684 4.649 3.960 0.009 0.000 0.318 150 G C -0.827 174.067 174.900 -0.010 0.000 1.210 150 G CA -1.024 44.068 45.100 -0.013 0.000 0.969 150 G HN 0.579 nan 8.290 nan 0.000 0.484 151 L N 0.822 122.039 121.223 -0.009 0.000 2.439 151 L HA 0.445 4.791 4.340 0.009 0.000 0.269 151 L C 0.743 177.610 176.870 -0.004 0.000 1.179 151 L CA -0.172 54.664 54.840 -0.007 0.000 0.828 151 L CB 1.037 43.093 42.059 -0.006 0.000 1.106 151 L HN 0.675 nan 8.230 nan 0.000 0.467 152 T N -0.358 114.195 114.554 -0.003 0.000 2.838 152 T HA 0.677 5.033 4.350 0.009 0.000 0.292 152 T C -2.504 172.196 174.700 -0.001 0.000 1.113 152 T CA -1.386 60.712 62.100 -0.002 0.000 1.008 152 T CB 1.522 70.390 68.868 -0.001 0.000 1.259 152 T HN 0.300 nan 8.240 nan 0.000 0.520 153 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 -0.001 0.000 0.726