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 1mq8_1_A DATA FIRST_RESID 1 DATA SEQUENCE QTSVSPSKVI LPRGGSVLVT cSTScDQPKL LGIETPLPKK ELLLPGNNRK DATA SEQUENCE VYELSNVQED SQPMcYSNcP DGQSTAKTFL TVYWTPERVE LAPLPSWQPV DATA SEQUENCE GKNLTLRcQV EGGAPRANLT VVLLRGEKEL KREPAVGEPA EVTTTVLVRR DATA SEQUENCE DHHGANFScR TELDLRPQGL ELFENTSAPY QLQT 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.009 176.000 0.015 0.000 1.003 1 Q CA 0.000 55.812 55.803 0.015 0.000 1.022 1 Q CB 0.000 28.747 28.738 0.015 0.000 1.108 2 T N 1.841 116.404 114.554 0.016 0.000 2.689 2 T HA 0.560 4.895 4.350 -0.025 0.000 0.308 2 T C 0.568 175.267 174.700 -0.000 0.000 1.021 2 T CA 0.387 62.492 62.100 0.010 0.000 0.973 2 T CB 0.820 69.695 68.868 0.011 0.000 1.113 2 T HN 0.367 nan 8.240 nan 0.000 0.522 3 S N -1.498 114.195 115.700 -0.011 0.000 2.622 3 S HA 0.580 5.034 4.470 -0.025 0.000 0.275 3 S C -1.410 173.173 174.600 -0.028 0.000 1.112 3 S CA -0.940 57.251 58.200 -0.015 0.000 0.837 3 S CB 1.198 64.395 63.200 -0.005 0.000 1.082 3 S HN 0.844 nan 8.310 nan 0.000 0.456 4 V N 0.865 120.759 119.914 -0.032 0.000 3.147 4 V HA 0.934 5.039 4.120 -0.025 0.000 0.299 4 V C -1.426 174.650 176.094 -0.029 0.000 1.302 4 V CA 0.506 62.781 62.300 -0.042 0.000 1.015 4 V CB 2.109 33.885 31.823 -0.078 0.000 1.086 4 V HN 2.046 nan 8.190 nan 0.000 0.437 5 S N 5.499 121.186 115.700 -0.021 0.000 2.550 5 S HA 0.773 5.228 4.470 -0.025 0.000 0.270 5 S C -3.309 171.290 174.600 -0.003 0.000 1.145 5 S CA -1.198 56.998 58.200 -0.007 0.000 0.852 5 S CB 2.483 65.685 63.200 0.004 0.000 1.119 5 S HN 0.742 nan 8.310 nan 0.000 0.465 6 P HA 0.228 nan 4.420 nan 0.000 0.274 6 P C 0.851 178.160 177.300 0.016 0.000 1.237 6 P CA -0.406 62.704 63.100 0.017 0.000 0.793 6 P CB 1.163 32.881 31.700 0.029 0.000 0.977 7 S N 1.100 116.820 115.700 0.033 0.000 2.436 7 S HA 0.037 4.492 4.470 -0.025 0.000 0.228 7 S C 0.673 175.345 174.600 0.119 0.000 1.014 7 S CA 0.624 58.853 58.200 0.048 0.000 0.950 7 S CB -0.198 63.042 63.200 0.067 0.000 0.784 7 S HN 0.432 nan 8.310 nan 0.000 0.504 8 K N 0.283 120.752 120.400 0.115 0.000 2.435 8 K HA 0.758 5.062 4.320 -0.025 0.000 0.251 8 K C -1.714 174.948 176.600 0.103 0.000 0.954 8 K CA -0.817 55.561 56.287 0.152 0.000 0.820 8 K CB 2.672 35.254 32.500 0.137 0.000 1.292 8 K HN 0.065 nan 8.250 nan 0.000 0.436 9 V N 1.871 121.852 119.914 0.111 0.000 3.120 9 V HA 0.510 4.614 4.120 -0.025 0.000 0.303 9 V C -1.056 175.100 176.094 0.104 0.000 1.238 9 V CA -0.934 61.421 62.300 0.091 0.000 1.008 9 V CB 2.340 34.212 31.823 0.081 0.000 1.064 9 V HN 0.678 nan 8.190 nan 0.000 0.434 10 I N 4.290 124.924 120.570 0.106 0.000 2.499 10 I HA 0.717 4.871 4.170 -0.025 0.000 0.288 10 I C -1.098 175.143 176.117 0.206 0.000 1.048 10 I CA -0.556 60.830 61.300 0.142 0.000 1.062 10 I CB 1.921 39.973 38.000 0.087 0.000 1.238 10 I HN 0.698 nan 8.210 nan 0.000 0.426 11 L N 6.184 127.574 121.223 0.277 0.000 2.622 11 L HA 0.781 5.106 4.340 -0.025 0.000 0.258 11 L C -3.082 173.864 176.870 0.127 0.000 0.996 11 L CA -1.612 53.392 54.840 0.273 0.000 0.858 11 L CB 2.435 44.575 42.059 0.135 0.000 1.449 11 L HN 0.152 nan 8.230 nan 0.000 0.411 12 P HA 0.271 nan 4.420 nan 0.000 0.276 12 P C -0.933 176.253 177.300 -0.191 0.000 1.252 12 P CA -0.356 62.503 63.100 -0.401 0.000 0.802 12 P CB 0.845 32.260 31.700 -0.475 0.000 1.035 13 R N -0.213 120.153 120.500 -0.224 0.000 2.734 13 R HA 0.329 4.653 4.340 -0.025 0.000 0.266 13 R C 1.703 177.916 176.300 -0.146 0.000 1.044 13 R CA 1.840 57.821 56.100 -0.197 0.000 1.128 13 R CB -1.009 29.107 30.300 -0.306 0.000 1.010 13 R HN 0.875 nan 8.270 nan 0.000 0.461 14 G N 0.636 109.367 108.800 -0.114 0.000 2.257 14 G HA2 -0.295 3.650 3.960 -0.025 0.000 0.267 14 G HA3 -0.295 3.650 3.960 -0.025 0.000 0.267 14 G C 0.646 175.512 174.900 -0.056 0.000 0.984 14 G CA 0.256 45.306 45.100 -0.082 0.000 0.626 14 G HN 0.921 nan 8.290 nan 0.000 0.540 15 G N -0.148 108.620 108.800 -0.054 0.000 2.716 15 G HA2 0.574 4.519 3.960 -0.025 0.000 0.251 15 G HA3 0.574 4.519 3.960 -0.025 0.000 0.251 15 G C 0.399 175.292 174.900 -0.011 0.000 1.224 15 G CA 1.190 46.275 45.100 -0.025 0.000 0.891 15 G HN 1.793 nan 8.290 nan 0.000 0.561 16 S N -1.820 113.883 115.700 0.004 0.000 2.570 16 S HA 0.779 5.234 4.470 -0.025 0.000 0.286 16 S C -0.636 173.976 174.600 0.021 0.000 1.099 16 S CA -0.415 57.791 58.200 0.010 0.000 0.913 16 S CB 1.955 65.160 63.200 0.009 0.000 1.085 16 S HN 1.339 nan 8.310 nan 0.000 0.480 17 V N -0.350 119.578 119.914 0.023 0.000 3.130 17 V HA 0.771 4.876 4.120 -0.025 0.000 0.310 17 V C -1.392 174.721 176.094 0.031 0.000 1.158 17 V CA -1.063 61.254 62.300 0.028 0.000 1.029 17 V CB 1.381 33.220 31.823 0.028 0.000 1.057 17 V HN 0.790 nan 8.190 nan 0.000 0.436 18 L N 1.775 123.018 121.223 0.033 0.000 2.346 18 L HA 0.873 5.198 4.340 -0.025 0.000 0.274 18 L C -0.399 176.495 176.870 0.039 0.000 1.007 18 L CA -0.272 54.595 54.840 0.044 0.000 0.818 18 L CB 1.922 44.003 42.059 0.038 0.000 1.284 18 L HN 0.676 nan 8.230 nan 0.000 0.424 19 V N -0.048 119.901 119.914 0.057 0.000 2.760 19 V HA 0.644 4.748 4.120 -0.025 0.000 0.309 19 V C -0.206 175.929 176.094 0.068 0.000 1.077 19 V CA -0.812 61.504 62.300 0.027 0.000 0.910 19 V CB 1.943 33.740 31.823 -0.043 0.000 1.008 19 V HN 0.788 nan 8.190 nan 0.000 0.424 20 T N -0.244 114.331 114.554 0.035 0.000 2.874 20 T HA 0.321 4.656 4.350 -0.025 0.000 0.321 20 T C -0.243 174.470 174.700 0.022 0.000 1.075 20 T CA -0.341 61.789 62.100 0.049 0.000 0.966 20 T CB 0.102 68.988 68.868 0.030 0.000 1.001 20 T HN 0.706 nan 8.240 nan 0.000 0.476 21 c N 4.996 123.620 118.600 0.042 0.000 2.492 21 c HA 0.502 5.057 4.570 -0.025 0.000 0.362 21 c C 1.162 175.256 174.090 0.005 0.000 1.207 21 c CA -0.384 55.938 56.329 -0.012 0.000 1.626 21 c CB -1.998 40.489 42.510 -0.038 0.000 2.239 21 c HN 0.963 nan 8.230 nan 0.000 0.547 22 S N 1.798 117.495 115.700 -0.005 0.000 2.745 22 S HA 0.829 5.283 4.470 -0.025 0.000 0.292 22 S C 0.077 174.677 174.600 0.001 0.000 1.133 22 S CA -0.493 57.708 58.200 0.002 0.000 0.998 22 S CB 1.810 65.011 63.200 0.002 0.000 1.087 22 S HN 0.836 nan 8.310 nan 0.000 0.551 23 T N 0.222 114.779 114.554 0.006 0.000 2.827 23 T HA 0.451 4.786 4.350 -0.025 0.000 0.328 23 T C -1.886 172.821 174.700 0.012 0.000 1.598 23 T CA -0.652 61.454 62.100 0.011 0.000 1.043 23 T CB 0.917 69.796 68.868 0.019 0.000 1.447 23 T HN 0.673 nan 8.240 nan 0.000 0.491 24 S N 1.997 117.705 115.700 0.013 0.000 2.269 24 S HA 0.667 5.122 4.470 -0.025 0.000 0.194 24 S C -0.382 174.226 174.600 0.013 0.000 1.547 24 S CA -0.642 57.565 58.200 0.011 0.000 1.186 24 S CB -0.670 62.535 63.200 0.010 0.000 1.069 24 S HN 0.787 nan 8.310 nan 0.000 0.473 25 c N 1.673 120.281 118.600 0.014 0.000 2.898 25 c HA 0.487 5.042 4.570 -0.025 0.000 0.304 25 c C 1.480 175.578 174.090 0.012 0.000 1.237 25 c CA -0.545 55.793 56.329 0.014 0.000 1.529 25 c CB 1.889 44.410 42.510 0.019 0.000 2.021 25 c HN 0.882 nan 8.230 nan 0.000 0.474 26 D N 0.112 120.518 120.400 0.011 0.000 2.149 26 D HA -0.088 4.536 4.640 -0.025 0.000 0.198 26 D C 0.519 176.824 176.300 0.010 0.000 0.990 26 D CA 1.828 55.834 54.000 0.009 0.000 0.839 26 D CB 0.235 41.040 40.800 0.008 0.000 0.948 26 D HN 0.587 nan 8.370 nan 0.000 0.460 27 Q N -0.780 119.028 119.800 0.012 0.000 3.091 27 Q HA 0.209 4.534 4.340 -0.025 0.000 0.203 27 Q C -2.736 173.275 176.000 0.018 0.000 0.768 27 Q CA -1.091 54.720 55.803 0.013 0.000 0.955 27 Q CB 1.399 30.143 28.738 0.011 0.000 1.533 27 Q HN -0.026 nan 8.270 nan 0.000 0.472 28 P HA 0.154 nan 4.420 nan 0.000 0.271 28 P C -0.168 177.153 177.300 0.034 0.000 1.216 28 P CA -0.240 62.879 63.100 0.032 0.000 0.771 28 P CB 1.529 33.252 31.700 0.038 0.000 0.864 29 K N 2.102 122.523 120.400 0.036 0.000 2.426 29 K HA 0.220 4.525 4.320 -0.025 0.000 0.193 29 K C 0.122 176.753 176.600 0.051 0.000 1.028 29 K CA 0.397 56.705 56.287 0.034 0.000 1.047 29 K CB -0.026 32.487 32.500 0.022 0.000 0.821 29 K HN 0.380 nan 8.250 nan 0.000 0.513 30 L N 0.401 121.672 121.223 0.080 0.000 2.700 30 L HA 0.354 4.678 4.340 -0.025 0.000 0.255 30 L C -2.211 174.780 176.870 0.201 0.000 0.933 30 L CA -0.808 54.113 54.840 0.135 0.000 0.920 30 L CB 1.670 43.809 42.059 0.134 0.000 1.472 30 L HN -0.013 nan 8.230 nan 0.000 0.426 31 L N 2.456 123.802 121.223 0.206 0.000 2.493 31 L HA 0.954 5.278 4.340 -0.025 0.000 0.265 31 L C -0.627 176.224 176.870 -0.031 0.000 0.954 31 L CA 0.379 55.275 54.840 0.094 0.000 0.844 31 L CB 1.979 44.061 42.059 0.039 0.000 1.302 31 L HN 0.725 nan 8.230 nan 0.000 0.405 32 G N 3.659 112.103 108.800 -0.593 0.000 2.550 32 G HA2 0.529 4.474 3.960 -0.025 0.000 0.293 32 G HA3 0.529 4.474 3.960 -0.025 0.000 0.293 32 G C -2.167 172.145 174.900 -0.980 0.000 1.402 32 G CA -0.493 44.210 45.100 -0.662 0.000 0.784 32 G HN 0.768 nan 8.290 nan 0.000 0.482 33 I N -0.533 119.647 120.570 -0.650 0.000 2.646 33 I HA 0.699 4.854 4.170 -0.025 0.000 0.299 33 I C -1.132 174.810 176.117 -0.291 0.000 1.036 33 I CA -0.948 59.988 61.300 -0.608 0.000 1.074 33 I CB 2.365 39.775 38.000 -0.982 0.000 1.258 33 I HN 0.496 nan 8.210 nan 0.000 0.430 34 E N 5.001 125.102 120.200 -0.164 0.000 2.101 34 E HA 0.438 4.772 4.350 -0.025 0.000 0.260 34 E C -1.258 175.303 176.600 -0.064 0.000 0.897 34 E CA -0.302 56.080 56.400 -0.030 0.000 0.744 34 E CB 0.915 30.651 29.700 0.061 0.000 1.140 34 E HN 0.632 nan 8.360 nan 0.000 0.419 35 T N 1.011 115.529 114.554 -0.058 0.000 2.853 35 T HA 0.499 4.833 4.350 -0.025 0.000 0.311 35 T C -2.150 172.535 174.700 -0.025 0.000 1.307 35 T CA -1.448 60.621 62.100 -0.051 0.000 1.019 35 T CB 1.387 70.209 68.868 -0.076 0.000 1.264 35 T HN 0.093 nan 8.240 nan 0.000 0.497 36 P HA 0.320 nan 4.420 nan 0.000 0.235 36 P C -0.073 177.220 177.300 -0.011 0.000 1.177 36 P CA -0.033 63.062 63.100 -0.009 0.000 0.785 36 P CB -0.028 31.668 31.700 -0.006 0.000 0.885 37 L N 0.625 121.837 121.223 -0.017 0.000 2.452 37 L HA 0.223 4.548 4.340 -0.025 0.000 0.267 37 L C -2.056 174.810 176.870 -0.007 0.000 1.188 37 L CA -1.610 53.221 54.840 -0.015 0.000 0.821 37 L CB -0.902 41.145 42.059 -0.020 0.000 1.102 37 L HN -0.201 nan 8.230 nan 0.000 0.470 38 P HA 0.080 nan 4.420 nan 0.000 0.265 38 P C -1.216 176.100 177.300 0.027 0.000 1.222 38 P CA -0.232 62.874 63.100 0.010 0.000 0.767 38 P CB 0.185 31.887 31.700 0.004 0.000 0.801 39 K N 2.157 122.586 120.400 0.049 0.000 2.123 39 K HA 0.709 5.013 4.320 -0.025 0.000 0.259 39 K C -0.516 176.146 176.600 0.103 0.000 0.960 39 K CA -1.087 55.263 56.287 0.105 0.000 0.872 39 K CB 1.493 34.088 32.500 0.158 0.000 1.079 39 K HN 0.001 nan 8.250 nan 0.000 0.440 40 K N 2.397 122.868 120.400 0.118 0.000 2.652 40 K HA 0.093 4.398 4.320 -0.025 0.000 0.249 40 K C -1.407 175.192 176.600 -0.001 0.000 0.986 40 K CA -0.440 55.873 56.287 0.044 0.000 0.867 40 K CB 1.259 33.774 32.500 0.026 0.000 1.201 40 K HN 0.809 nan 8.250 nan 0.000 0.450 41 E N 4.715 124.845 120.200 -0.117 0.000 2.373 41 E HA 0.268 4.602 4.350 -0.025 0.000 0.263 41 E C -0.443 176.052 176.600 -0.175 0.000 1.073 41 E CA -0.762 55.458 56.400 -0.300 0.000 0.894 41 E CB 1.218 30.655 29.700 -0.439 0.000 1.008 41 E HN 0.451 nan 8.360 nan 0.000 0.420 42 L N 1.410 122.524 121.223 -0.183 0.000 2.812 42 L HA 0.335 4.660 4.340 -0.025 0.000 0.172 42 L C 0.968 177.781 176.870 -0.096 0.000 1.892 42 L CA -1.230 53.548 54.840 -0.102 0.000 2.525 42 L CB -0.071 41.948 42.059 -0.066 0.000 2.930 42 L HN 0.544 nan 8.230 nan 0.000 0.625 43 L N 0.817 122.000 121.223 -0.068 0.000 2.517 43 L HA -0.185 4.140 4.340 -0.025 0.000 0.294 43 L C 1.062 177.894 176.870 -0.062 0.000 1.264 43 L CA 0.112 54.919 54.840 -0.054 0.000 0.839 43 L CB 0.291 42.328 42.059 -0.037 0.000 1.098 43 L HN 0.409 nan 8.230 nan 0.000 0.525 44 L N 2.848 124.043 121.223 -0.047 0.000 2.202 44 L HA 0.237 4.562 4.340 -0.025 0.000 0.205 44 L C -1.319 175.531 176.870 -0.032 0.000 1.083 44 L CA 0.487 55.302 54.840 -0.042 0.000 0.790 44 L CB -1.059 40.980 42.059 -0.033 0.000 0.942 44 L HN 0.411 nan 8.230 nan 0.000 0.452 45 P HA 0.427 nan 4.420 nan 0.000 0.263 45 P C -0.211 177.078 177.300 -0.018 0.000 1.195 45 P CA 1.129 64.218 63.100 -0.019 0.000 0.762 45 P CB -0.021 31.669 31.700 -0.016 0.000 0.799 46 G N 3.193 111.985 108.800 -0.014 0.000 2.423 46 G HA2 -0.017 3.928 3.960 -0.025 0.000 0.684 46 G HA3 -0.017 3.928 3.960 -0.025 0.000 0.684 46 G C -0.012 174.882 174.900 -0.011 0.000 1.309 46 G CA -0.107 44.987 45.100 -0.011 0.000 0.950 46 G HN 0.549 nan 8.290 nan 0.000 0.587 47 N N -1.935 116.761 118.700 -0.006 0.000 2.441 47 N HA 0.093 4.818 4.740 -0.025 0.000 0.257 47 N C 0.674 176.185 175.510 0.002 0.000 1.058 47 N CA 0.437 53.485 53.050 -0.003 0.000 0.853 47 N CB 0.208 38.696 38.487 0.000 0.000 1.694 47 N HN 0.326 nan 8.380 nan 0.000 0.542 48 N N 0.336 119.039 118.700 0.004 0.000 2.453 48 N HA 0.209 4.934 4.740 -0.025 0.000 0.270 48 N C -0.990 174.524 175.510 0.007 0.000 1.195 48 N CA -0.034 53.021 53.050 0.009 0.000 0.902 48 N CB 0.705 39.198 38.487 0.010 0.000 1.186 48 N HN 0.314 nan 8.380 nan 0.000 0.510 49 R N 0.252 120.754 120.500 0.004 0.000 2.522 49 R HA 0.279 4.604 4.340 -0.025 0.000 0.273 49 R C -1.658 174.642 176.300 0.000 0.000 1.133 49 R CA -0.509 55.594 56.100 0.005 0.000 0.969 49 R CB 1.414 31.715 30.300 0.003 0.000 1.235 49 R HN -0.059 nan 8.270 nan 0.000 0.433 50 K N 3.852 124.263 120.400 0.018 0.000 2.482 50 K HA 0.439 4.744 4.320 -0.025 0.000 0.251 50 K C -1.568 175.070 176.600 0.063 0.000 0.936 50 K CA -0.697 55.592 56.287 0.003 0.000 0.791 50 K CB 2.251 34.765 32.500 0.025 0.000 1.213 50 K HN 0.307 nan 8.250 nan 0.000 0.428 51 V N 4.634 124.538 119.914 -0.017 0.000 2.581 51 V HA 0.519 4.624 4.120 -0.025 0.000 0.303 51 V C -0.833 175.257 176.094 -0.006 0.000 1.041 51 V CA -0.615 61.723 62.300 0.064 0.000 0.907 51 V CB 1.170 33.005 31.823 0.021 0.000 0.994 51 V HN 0.734 nan 8.190 nan 0.000 0.442 52 Y N 0.835 121.114 120.300 -0.035 0.000 2.914 52 Y HA 0.662 5.198 4.550 -0.025 0.000 0.315 52 Y C 0.171 176.057 175.900 -0.024 0.000 1.345 52 Y CA -0.990 57.091 58.100 -0.032 0.000 1.121 52 Y CB 1.612 40.047 38.460 -0.042 0.000 1.363 52 Y HN 0.522 nan 8.280 nan 0.000 0.566 53 E N 1.401 121.715 120.200 0.190 0.000 2.448 53 E HA 0.289 4.624 4.350 -0.025 0.000 0.288 53 E C -2.107 174.535 176.600 0.070 0.000 0.936 53 E CA -0.239 56.216 56.400 0.091 0.000 0.809 53 E CB 0.838 30.570 29.700 0.052 0.000 1.408 53 E HN 0.546 nan 8.360 nan 0.000 0.393 54 L N 3.763 125.012 121.223 0.042 0.000 2.325 54 L HA 0.286 4.611 4.340 -0.025 0.000 0.284 54 L C 0.180 177.057 176.870 0.011 0.000 1.089 54 L CA -0.106 54.743 54.840 0.015 0.000 0.836 54 L CB 0.701 42.754 42.059 -0.009 0.000 1.184 54 L HN 0.449 nan 8.230 nan 0.000 0.444 55 S N 2.079 117.784 115.700 0.008 0.000 2.621 55 S HA 0.437 4.891 4.470 -0.025 0.000 0.302 55 S C 0.234 174.826 174.600 -0.013 0.000 1.093 55 S CA -0.972 57.228 58.200 -0.001 0.000 1.017 55 S CB 1.612 64.813 63.200 0.002 0.000 1.077 55 S HN 0.679 nan 8.310 nan 0.000 0.517 56 N N -0.603 118.084 118.700 -0.022 0.000 2.727 56 N HA -0.140 4.584 4.740 -0.025 0.000 0.249 56 N C -0.446 175.037 175.510 -0.044 0.000 1.048 56 N CA 0.669 53.696 53.050 -0.038 0.000 0.714 56 N CB -1.474 36.991 38.487 -0.036 0.000 0.959 56 N HN 0.726 nan 8.380 nan 0.000 0.544 57 V N 0.925 120.816 119.914 -0.038 0.000 2.439 57 V HA 0.032 4.136 4.120 -0.025 0.000 0.271 57 V C 1.364 177.420 176.094 -0.063 0.000 1.040 57 V CA 0.474 62.752 62.300 -0.036 0.000 1.002 57 V CB 1.090 32.905 31.823 -0.013 0.000 1.000 57 V HN 0.226 nan 8.190 nan 0.000 0.477 58 Q N 4.194 123.949 119.800 -0.076 0.000 2.423 58 Q HA 0.298 4.622 4.340 -0.025 0.000 0.231 58 Q C 0.155 176.096 176.000 -0.097 0.000 0.894 58 Q CA 0.277 56.002 55.803 -0.129 0.000 0.938 58 Q CB 1.021 29.662 28.738 -0.163 0.000 1.079 58 Q HN 0.799 nan 8.270 nan 0.000 0.552 59 E N 1.606 121.782 120.200 -0.039 0.000 2.227 59 E HA 0.165 4.500 4.350 -0.025 0.000 0.268 59 E C -1.007 175.618 176.600 0.043 0.000 0.990 59 E CA -0.612 55.794 56.400 0.010 0.000 0.856 59 E CB 0.921 30.628 29.700 0.011 0.000 1.159 59 E HN -0.024 nan 8.360 nan 0.000 0.401 60 D N 1.574 122.020 120.400 0.076 0.000 2.380 60 D HA 0.005 4.629 4.640 -0.025 0.000 0.270 60 D C -0.177 176.173 176.300 0.082 0.000 1.363 60 D CA 0.575 54.629 54.000 0.091 0.000 1.057 60 D CB 0.086 40.946 40.800 0.100 0.000 1.096 60 D HN 0.105 nan 8.370 nan 0.000 0.524 61 S N 1.667 117.408 115.700 0.068 0.000 2.669 61 S HA 0.356 4.811 4.470 -0.025 0.000 0.270 61 S C -0.244 174.401 174.600 0.075 0.000 1.225 61 S CA -0.705 57.527 58.200 0.053 0.000 0.991 61 S CB 0.607 63.819 63.200 0.021 0.000 0.987 61 S HN 0.455 nan 8.310 nan 0.000 0.552 62 Q N 0.923 120.746 119.800 0.038 0.000 3.412 62 Q HA 0.349 4.674 4.340 -0.025 0.000 0.219 62 Q C -3.009 172.932 176.000 -0.097 0.000 0.913 62 Q CA -1.757 54.042 55.803 -0.007 0.000 0.722 62 Q CB 0.558 29.347 28.738 0.086 0.000 1.385 62 Q HN 0.273 nan 8.270 nan 0.000 0.461 63 P HA 0.015 nan 4.420 nan 0.000 0.267 63 P C -0.799 176.395 177.300 -0.176 0.000 1.201 63 P CA 0.235 63.249 63.100 -0.142 0.000 0.775 63 P CB 0.485 32.092 31.700 -0.155 0.000 0.854 64 M N 2.231 121.738 119.600 -0.154 0.000 2.090 64 M HA 0.266 4.730 4.480 -0.025 0.000 0.277 64 M C -1.433 174.780 176.300 -0.144 0.000 0.935 64 M CA -0.398 54.823 55.300 -0.132 0.000 0.966 64 M CB 0.777 33.338 32.600 -0.066 0.000 1.635 64 M HN 0.277 nan 8.290 nan 0.000 0.446 65 c N 5.142 123.639 118.600 -0.172 0.000 2.499 65 c HA 0.466 5.020 4.570 -0.025 0.000 0.386 65 c C -0.075 173.947 174.090 -0.112 0.000 1.293 65 c CA -0.382 55.814 56.329 -0.222 0.000 1.884 65 c CB -1.040 41.361 42.510 -0.181 0.000 2.509 65 c HN 0.757 nan 8.230 nan 0.000 0.566 66 Y N 1.298 121.569 120.300 -0.048 0.000 2.730 66 Y HA 0.870 5.405 4.550 -0.025 0.000 0.325 66 Y C -0.127 175.768 175.900 -0.008 0.000 1.132 66 Y CA -1.895 56.188 58.100 -0.027 0.000 1.206 66 Y CB 0.707 39.152 38.460 -0.024 0.000 1.390 66 Y HN 0.607 nan 8.280 nan 0.000 0.555 67 S N 0.639 116.593 115.700 0.425 0.000 2.582 67 S HA 0.317 4.772 4.470 -0.025 0.000 0.296 67 S C -2.290 172.408 174.600 0.164 0.000 1.118 67 S CA -1.064 57.303 58.200 0.277 0.000 0.947 67 S CB 0.130 63.403 63.200 0.121 0.000 1.131 67 S HN 0.691 nan 8.310 nan 0.000 0.453 68 N N 2.263 121.042 118.700 0.131 0.000 2.521 68 N HA 0.377 5.102 4.740 -0.025 0.000 0.236 68 N C -0.580 174.958 175.510 0.047 0.000 1.067 68 N CA -0.172 52.908 53.050 0.049 0.000 0.939 68 N CB 0.687 39.181 38.487 0.013 0.000 1.201 68 N HN 0.650 nan 8.380 nan 0.000 0.511 69 c N 2.279 120.902 118.600 0.038 0.000 2.351 69 c HA 0.353 4.907 4.570 -0.025 0.000 0.359 69 c C -0.325 173.776 174.090 0.018 0.000 1.193 69 c CA -1.342 55.004 56.329 0.030 0.000 2.270 69 c CB 1.842 44.369 42.510 0.028 0.000 2.369 69 c HN 0.561 nan 8.230 nan 0.000 0.553 70 P HA -0.202 nan 4.420 nan 0.000 0.215 70 P C 0.855 178.160 177.300 0.008 0.000 1.157 70 P CA 1.947 65.053 63.100 0.010 0.000 0.874 70 P CB 0.105 31.811 31.700 0.010 0.000 0.790 71 D N 0.091 120.497 120.400 0.010 0.000 2.123 71 D HA -0.007 4.617 4.640 -0.025 0.000 0.196 71 D C 1.083 177.387 176.300 0.008 0.000 0.992 71 D CA 1.835 55.840 54.000 0.009 0.000 0.833 71 D CB -0.299 40.507 40.800 0.010 0.000 0.954 71 D HN 0.344 nan 8.370 nan 0.000 0.455 72 G N -1.375 107.431 108.800 0.010 0.000 2.320 72 G HA2 0.109 4.054 3.960 -0.025 0.000 0.297 72 G HA3 0.109 4.054 3.960 -0.025 0.000 0.297 72 G C -1.781 173.128 174.900 0.014 0.000 1.344 72 G CA -0.671 44.434 45.100 0.008 0.000 0.851 72 G HN 0.180 nan 8.290 nan 0.000 0.567 73 Q N 0.155 119.960 119.800 0.008 0.000 2.274 73 Q HA 0.639 4.964 4.340 -0.025 0.000 0.256 73 Q C -0.249 175.766 176.000 0.026 0.000 0.927 73 Q CA -0.314 55.499 55.803 0.016 0.000 0.939 73 Q CB 0.777 29.505 28.738 -0.016 0.000 1.201 73 Q HN 0.576 nan 8.270 nan 0.000 0.426 74 S N 2.056 117.784 115.700 0.046 0.000 2.715 74 S HA 0.709 5.163 4.470 -0.025 0.000 0.307 74 S C -0.881 173.754 174.600 0.058 0.000 1.119 74 S CA -0.696 57.528 58.200 0.040 0.000 0.937 74 S CB 2.131 65.349 63.200 0.031 0.000 1.150 74 S HN 0.624 nan 8.310 nan 0.000 0.521 75 T N 1.156 115.731 114.554 0.036 0.000 2.952 75 T HA 0.714 5.049 4.350 -0.025 0.000 0.305 75 T C -1.266 173.431 174.700 -0.006 0.000 1.064 75 T CA -0.497 61.620 62.100 0.028 0.000 1.008 75 T CB 1.627 70.512 68.868 0.029 0.000 1.078 75 T HN 0.827 nan 8.240 nan 0.000 0.459 76 A N 2.898 125.698 122.820 -0.032 0.000 2.319 76 A HA 0.753 5.058 4.320 -0.025 0.000 0.310 76 A C -0.430 177.084 177.584 -0.118 0.000 1.152 76 A CA -0.730 51.270 52.037 -0.062 0.000 0.783 76 A CB 0.937 19.904 19.000 -0.055 0.000 1.184 76 A HN 0.677 nan 8.150 nan 0.000 0.474 77 K N 1.688 121.988 120.400 -0.166 0.000 2.206 77 K HA 0.578 4.883 4.320 -0.025 0.000 0.264 77 K C -0.347 175.969 176.600 -0.474 0.000 0.967 77 K CA -0.202 55.896 56.287 -0.316 0.000 0.844 77 K CB 1.472 33.760 32.500 -0.354 0.000 1.099 77 K HN 0.685 nan 8.250 nan 0.000 0.441 78 T N 2.237 116.496 114.554 -0.492 0.000 2.949 78 T HA 0.615 4.950 4.350 -0.025 0.000 0.287 78 T C -1.352 172.967 174.700 -0.635 0.000 1.034 78 T CA -0.591 61.255 62.100 -0.422 0.000 1.018 78 T CB 0.400 69.159 68.868 -0.183 0.000 1.135 78 T HN 0.347 nan 8.240 nan 0.000 0.532 79 F N 2.515 122.466 119.950 0.002 0.000 2.496 79 F HA 0.501 5.011 4.527 -0.029 0.000 0.341 79 F C -0.238 175.573 175.800 0.018 0.000 1.134 79 F CA -0.965 57.041 58.000 0.010 0.000 0.968 79 F CB 1.460 40.469 39.000 0.014 0.000 1.205 79 F HN 0.282 nan 8.300 nan 0.000 0.436 80 L N 3.720 125.052 121.223 0.181 0.000 2.264 80 L HA 0.529 4.854 4.340 -0.025 0.000 0.289 80 L C -0.184 176.767 176.870 0.135 0.000 1.044 80 L CA -0.288 54.627 54.840 0.125 0.000 0.807 80 L CB 1.498 43.599 42.059 0.071 0.000 1.192 80 L HN 0.536 nan 8.230 nan 0.000 0.425 81 T N 2.764 117.398 114.554 0.133 0.000 2.779 81 T HA 0.476 4.811 4.350 -0.025 0.000 0.280 81 T C -0.019 174.781 174.700 0.167 0.000 0.987 81 T CA -0.402 61.781 62.100 0.138 0.000 0.966 81 T CB 2.091 71.034 68.868 0.125 0.000 0.933 81 T HN 0.200 nan 8.240 nan 0.000 0.442 82 V N 4.717 124.735 119.914 0.173 0.000 2.483 82 V HA 0.582 4.687 4.120 -0.025 0.000 0.295 82 V C -0.732 175.547 176.094 0.307 0.000 1.035 82 V CA -1.001 61.413 62.300 0.191 0.000 0.896 82 V CB 0.684 32.578 31.823 0.118 0.000 0.986 82 V HN 0.896 nan 8.190 nan 0.000 0.447 83 Y N 3.783 124.199 120.300 0.193 0.000 2.462 83 Y HA 0.922 5.373 4.550 -0.165 0.000 0.346 83 Y C -1.285 174.748 175.900 0.222 0.000 0.976 83 Y CA -1.380 56.805 58.100 0.141 0.000 1.044 83 Y CB 2.016 40.493 38.460 0.027 0.000 1.230 83 Y HN 0.750 nan 8.280 nan 0.000 0.455 84 W N 1.761 122.967 121.300 -0.155 0.000 3.363 84 W HA 0.467 5.190 4.660 0.104 0.000 0.306 84 W C -1.749 174.716 176.519 -0.090 0.000 1.253 84 W CA -0.942 56.251 57.345 -0.253 0.000 1.195 84 W CB 0.839 30.160 29.460 -0.231 0.000 1.366 84 W HN 0.896 nan 8.180 nan 0.000 0.551 85 T N 1.301 115.874 114.554 0.032 0.000 2.814 85 T HA 0.359 4.693 4.350 -0.025 0.000 0.297 85 T C -1.368 173.364 174.700 0.054 0.000 0.956 85 T CA -1.017 61.085 62.100 0.004 0.000 1.123 85 T CB 0.869 69.765 68.868 0.047 0.000 0.902 85 T HN 0.287 nan 8.240 nan 0.000 0.528 86 P HA 0.018 nan 4.420 nan 0.000 0.271 86 P C 0.689 178.055 177.300 0.110 0.000 1.228 86 P CA -0.074 63.016 63.100 -0.017 0.000 0.797 86 P CB 0.915 32.567 31.700 -0.079 0.000 0.914 87 E N 0.517 120.802 120.200 0.142 0.000 2.008 87 E HA -0.121 4.214 4.350 -0.025 0.000 0.191 87 E C 0.748 177.390 176.600 0.070 0.000 0.986 87 E CA 1.094 57.565 56.400 0.119 0.000 0.807 87 E CB -0.001 29.771 29.700 0.119 0.000 0.766 87 E HN 0.520 nan 8.360 nan 0.000 0.450 88 R N -0.403 120.129 120.500 0.054 0.000 2.604 88 R HA 0.415 4.739 4.340 -0.025 0.000 0.281 88 R C -0.250 176.066 176.300 0.026 0.000 1.020 88 R CA -0.420 55.703 56.100 0.038 0.000 0.899 88 R CB 1.637 31.958 30.300 0.035 0.000 1.205 88 R HN -0.008 nan 8.270 nan 0.000 0.450 89 V N 1.239 121.167 119.914 0.023 0.000 3.643 89 V HA 0.073 4.177 4.120 -0.025 0.000 0.280 89 V C 0.606 176.710 176.094 0.017 0.000 1.351 89 V CA 0.270 62.580 62.300 0.016 0.000 1.073 89 V CB -0.223 31.611 31.823 0.018 0.000 0.863 89 V HN 0.906 nan 8.190 nan 0.000 0.436 90 E N 1.408 121.621 120.200 0.022 0.000 2.537 90 E HA -0.022 4.313 4.350 -0.025 0.000 0.269 90 E C -0.241 176.366 176.600 0.013 0.000 1.038 90 E CA 0.439 56.852 56.400 0.023 0.000 0.977 90 E CB 0.447 30.163 29.700 0.026 0.000 0.973 90 E HN 0.682 nan 8.360 nan 0.000 0.456 91 L N 0.312 121.541 121.223 0.010 0.000 2.334 91 L HA 0.736 5.061 4.340 -0.025 0.000 0.270 91 L C -0.230 176.626 176.870 -0.024 0.000 1.018 91 L CA -1.166 53.665 54.840 -0.015 0.000 0.811 91 L CB 1.495 43.535 42.059 -0.032 0.000 1.271 91 L HN 0.482 nan 8.230 nan 0.000 0.443 92 A N 2.644 125.436 122.820 -0.046 0.000 2.515 92 A HA 0.345 4.649 4.320 -0.025 0.000 0.263 92 A C -1.895 175.655 177.584 -0.058 0.000 1.096 92 A CA -0.933 51.077 52.037 -0.045 0.000 0.769 92 A CB -1.018 17.951 19.000 -0.052 0.000 1.040 92 A HN 0.658 nan 8.150 nan 0.000 0.505 93 P HA 0.200 nan 4.420 nan 0.000 0.262 93 P C -0.801 176.521 177.300 0.036 0.000 1.199 93 P CA 0.520 63.641 63.100 0.034 0.000 0.763 93 P CB 0.434 32.162 31.700 0.047 0.000 0.790 94 L N 5.712 126.992 121.223 0.095 0.000 2.319 94 L HA 0.560 4.885 4.340 -0.025 0.000 0.267 94 L C -1.848 175.158 176.870 0.227 0.000 1.011 94 L CA -2.393 52.528 54.840 0.135 0.000 0.818 94 L CB 2.056 44.164 42.059 0.083 0.000 1.316 94 L HN 0.282 nan 8.230 nan 0.000 0.432 95 P HA 0.216 nan 4.420 nan 0.000 0.278 95 P C 0.161 177.471 177.300 0.017 0.000 1.238 95 P CA -0.405 62.758 63.100 0.106 0.000 0.794 95 P CB 1.547 33.325 31.700 0.130 0.000 0.955 96 S N 0.692 116.311 115.700 -0.135 0.000 2.378 96 S HA -0.163 4.292 4.470 -0.025 0.000 0.229 96 S C 0.396 174.665 174.600 -0.551 0.000 1.052 96 S CA 1.401 59.305 58.200 -0.493 0.000 1.084 96 S CB -0.637 62.130 63.200 -0.722 0.000 0.950 96 S HN 0.548 nan 8.310 nan 0.000 0.440 97 W N 1.612 122.893 121.300 -0.032 0.000 2.376 97 W HA 0.680 5.325 4.660 -0.024 0.000 0.322 97 W C 0.277 176.802 176.519 0.011 0.000 1.160 97 W CA -0.564 56.776 57.345 -0.008 0.000 1.218 97 W CB 0.448 29.907 29.460 -0.002 0.000 1.205 97 W HN 0.000 nan 8.180 nan 0.000 0.559 98 Q N 1.821 121.747 119.800 0.210 0.000 2.353 98 Q HA 0.282 4.606 4.340 -0.025 0.000 0.275 98 Q C -2.632 173.437 176.000 0.116 0.000 1.029 98 Q CA -2.023 53.861 55.803 0.136 0.000 0.848 98 Q CB 2.147 30.939 28.738 0.091 0.000 1.390 98 Q HN 0.154 nan 8.270 nan 0.000 0.401 99 P HA 0.044 nan 4.420 nan 0.000 0.271 99 P C -0.055 177.269 177.300 0.040 0.000 1.233 99 P CA -0.328 62.808 63.100 0.060 0.000 0.764 99 P CB 0.462 32.187 31.700 0.041 0.000 0.825 100 V N 1.324 121.263 119.914 0.042 0.000 2.872 100 V HA 0.401 4.506 4.120 -0.025 0.000 0.307 100 V C 1.062 177.152 176.094 -0.007 0.000 1.072 100 V CA 0.307 62.617 62.300 0.018 0.000 1.148 100 V CB -0.533 31.310 31.823 0.033 0.000 0.954 100 V HN 0.956 nan 8.190 nan 0.000 0.490 101 G N 2.132 110.908 108.800 -0.041 0.000 2.326 101 G HA2 -0.192 3.753 3.960 -0.025 0.000 0.286 101 G HA3 -0.192 3.753 3.960 -0.025 0.000 0.286 101 G C -0.144 174.734 174.900 -0.037 0.000 1.096 101 G CA 0.351 45.426 45.100 -0.042 0.000 1.003 101 G HN 1.099 nan 8.290 nan 0.000 0.503 102 K N 0.060 120.429 120.400 -0.052 0.000 2.413 102 K HA 0.349 4.654 4.320 -0.025 0.000 0.257 102 K C 0.218 176.785 176.600 -0.055 0.000 0.946 102 K CA -1.071 55.192 56.287 -0.039 0.000 0.823 102 K CB 0.964 33.450 32.500 -0.024 0.000 1.109 102 K HN 0.121 nan 8.250 nan 0.000 0.427 103 N N 4.625 123.299 118.700 -0.043 0.000 2.906 103 N HA 0.030 4.755 4.740 -0.025 0.000 0.282 103 N C 0.319 175.800 175.510 -0.049 0.000 1.293 103 N CA -0.154 52.869 53.050 -0.045 0.000 1.059 103 N CB -0.438 38.031 38.487 -0.032 0.000 1.388 103 N HN 0.555 nan 8.380 nan 0.000 0.533 104 L N -0.502 120.684 121.223 -0.061 0.000 2.482 104 L HA 0.261 4.586 4.340 -0.025 0.000 0.273 104 L C -0.061 176.753 176.870 -0.094 0.000 1.228 104 L CA -0.376 54.420 54.840 -0.074 0.000 0.827 104 L CB 0.415 42.425 42.059 -0.082 0.000 1.099 104 L HN 0.196 nan 8.230 nan 0.000 0.494 105 T N 2.423 116.916 114.554 -0.103 0.000 2.795 105 T HA 0.514 4.849 4.350 -0.025 0.000 0.282 105 T C -0.188 174.410 174.700 -0.170 0.000 0.980 105 T CA -0.770 61.266 62.100 -0.108 0.000 1.012 105 T CB 1.274 70.096 68.868 -0.077 0.000 0.936 105 T HN 0.566 nan 8.240 nan 0.000 0.457 106 L N 3.050 124.176 121.223 -0.161 0.000 2.276 106 L HA 0.540 4.864 4.340 -0.025 0.000 0.286 106 L C 0.356 177.152 176.870 -0.123 0.000 1.024 106 L CA -0.730 53.988 54.840 -0.204 0.000 0.826 106 L CB 1.303 43.267 42.059 -0.158 0.000 1.211 106 L HN 0.621 nan 8.230 nan 0.000 0.422 107 R N 2.466 122.889 120.500 -0.128 0.000 2.562 107 R HA 0.596 4.921 4.340 -0.025 0.000 0.298 107 R C -1.345 174.916 176.300 -0.065 0.000 0.961 107 R CA -0.261 55.792 56.100 -0.078 0.000 0.881 107 R CB 1.896 32.156 30.300 -0.067 0.000 1.159 107 R HN 0.655 nan 8.270 nan 0.000 0.450 108 c N 3.232 121.809 118.600 -0.039 0.000 2.547 108 c HA 0.547 5.101 4.570 -0.025 0.000 0.313 108 c C -1.410 172.670 174.090 -0.016 0.000 1.191 108 c CA -0.335 55.979 56.329 -0.025 0.000 1.474 108 c CB 1.705 44.208 42.510 -0.013 0.000 2.081 108 c HN 0.827 nan 8.230 nan 0.000 0.476 109 Q N 3.109 122.902 119.800 -0.010 0.000 2.323 109 Q HA 0.619 4.944 4.340 -0.025 0.000 0.271 109 Q C -0.924 175.074 176.000 -0.003 0.000 1.048 109 Q CA -0.587 55.212 55.803 -0.007 0.000 0.792 109 Q CB 2.412 31.147 28.738 -0.005 0.000 1.280 109 Q HN 0.821 nan 8.270 nan 0.000 0.441 110 V N -0.223 119.687 119.914 -0.007 0.000 2.555 110 V HA 0.637 4.742 4.120 -0.025 0.000 0.302 110 V C -0.775 175.312 176.094 -0.010 0.000 1.038 110 V CA -0.673 61.621 62.300 -0.011 0.000 0.887 110 V CB 1.687 33.495 31.823 -0.025 0.000 0.991 110 V HN 0.860 nan 8.190 nan 0.000 0.434 111 E N 4.225 124.427 120.200 0.004 0.000 2.149 111 E HA 0.767 5.101 4.350 -0.025 0.000 0.255 111 E C 0.187 176.811 176.600 0.040 0.000 0.888 111 E CA -0.177 56.239 56.400 0.027 0.000 0.742 111 E CB 1.147 30.878 29.700 0.051 0.000 1.164 111 E HN 1.777 nan 8.360 nan 0.000 0.422 112 G N 1.972 110.757 108.800 -0.025 0.000 2.384 112 G HA2 0.332 4.277 3.960 -0.025 0.000 0.204 112 G HA3 0.332 4.277 3.960 -0.025 0.000 0.204 112 G C 0.181 174.697 174.900 -0.640 0.000 1.237 112 G CA -0.172 44.809 45.100 -0.198 0.000 1.060 112 G HN 1.511 nan 8.290 nan 0.000 0.514 113 G N -1.594 106.289 108.800 -1.528 0.000 3.307 113 G HA2 0.575 4.519 3.960 -0.025 0.000 0.686 113 G HA3 0.575 4.519 3.960 -0.025 0.000 0.686 113 G C -0.047 174.263 174.900 -0.982 0.000 0.983 113 G CA 0.923 45.348 45.100 -1.126 0.000 0.804 113 G HN 2.804 nan 8.290 nan 0.000 0.531 114 A N 4.677 126.942 122.820 -0.925 0.000 2.594 114 A HA 0.987 5.292 4.320 -0.025 0.000 0.295 114 A C -2.847 174.684 177.584 -0.087 0.000 1.071 114 A CA -1.091 50.720 52.037 -0.377 0.000 0.685 114 A CB 2.464 21.369 19.000 -0.158 0.000 1.285 114 A HN 0.933 nan 8.150 nan 0.000 0.405 115 P HA 0.134 nan 4.420 nan 0.000 0.276 115 P C 0.199 177.475 177.300 -0.041 0.000 1.243 115 P CA -0.146 62.959 63.100 0.009 0.000 0.768 115 P CB 0.833 32.559 31.700 0.042 0.000 0.856 116 R N 3.293 123.759 120.500 -0.056 0.000 2.303 116 R HA -0.083 4.242 4.340 -0.025 0.000 0.225 116 R C 1.634 177.911 176.300 -0.040 0.000 1.114 116 R CA 1.035 57.097 56.100 -0.065 0.000 1.007 116 R CB -1.150 29.118 30.300 -0.054 0.000 0.861 116 R HN 0.537 nan 8.270 nan 0.000 0.471 117 A N -0.273 122.532 122.820 -0.025 0.000 2.275 117 A HA 0.071 4.376 4.320 -0.025 0.000 0.212 117 A C 1.225 178.797 177.584 -0.021 0.000 1.201 117 A CA 0.255 52.279 52.037 -0.021 0.000 0.843 117 A CB -0.073 18.916 19.000 -0.018 0.000 0.873 117 A HN 0.375 nan 8.150 nan 0.000 0.492 118 N N -1.228 117.460 118.700 -0.021 0.000 2.273 118 N HA 0.149 4.874 4.740 -0.025 0.000 0.192 118 N C -0.303 175.196 175.510 -0.018 0.000 1.132 118 N CA -0.284 52.756 53.050 -0.016 0.000 0.887 118 N CB 0.507 38.991 38.487 -0.006 0.000 1.048 118 N HN 0.331 nan 8.380 nan 0.000 0.490 119 L N 2.831 124.035 121.223 -0.032 0.000 2.315 119 L HA 0.198 4.523 4.340 -0.025 0.000 0.283 119 L C 0.125 176.975 176.870 -0.033 0.000 1.089 119 L CA 0.207 55.024 54.840 -0.038 0.000 0.833 119 L CB 0.290 42.303 42.059 -0.078 0.000 1.170 119 L HN 0.042 nan 8.230 nan 0.000 0.442 120 T N 2.126 116.666 114.554 -0.023 0.000 2.940 120 T HA 0.789 5.124 4.350 -0.025 0.000 0.288 120 T C -0.336 174.354 174.700 -0.017 0.000 1.033 120 T CA -0.849 61.240 62.100 -0.020 0.000 1.033 120 T CB 1.772 70.631 68.868 -0.016 0.000 1.079 120 T HN 0.294 nan 8.240 nan 0.000 0.496 121 V N 1.319 121.224 119.914 -0.014 0.000 2.769 121 V HA 0.815 4.920 4.120 -0.025 0.000 0.312 121 V C -0.707 175.384 176.094 -0.005 0.000 1.061 121 V CA -0.810 61.484 62.300 -0.010 0.000 0.931 121 V CB 1.896 33.712 31.823 -0.012 0.000 1.010 121 V HN 0.913 nan 8.190 nan 0.000 0.433 122 V N 6.055 125.969 119.914 0.001 0.000 2.612 122 V HA 0.566 4.671 4.120 -0.025 0.000 0.301 122 V C -1.016 175.087 176.094 0.015 0.000 1.059 122 V CA -0.300 62.003 62.300 0.005 0.000 0.886 122 V CB 1.747 33.571 31.823 0.002 0.000 1.007 122 V HN 0.752 nan 8.190 nan 0.000 0.426 123 L N 7.388 128.624 121.223 0.022 0.000 2.375 123 L HA 0.739 5.063 4.340 -0.025 0.000 0.271 123 L C -0.448 176.453 176.870 0.051 0.000 1.107 123 L CA -0.481 54.385 54.840 0.043 0.000 0.806 123 L CB 1.475 43.561 42.059 0.046 0.000 1.146 123 L HN 0.758 nan 8.230 nan 0.000 0.447 124 L N 0.890 122.154 121.223 0.070 0.000 2.643 124 L HA 0.514 4.839 4.340 -0.025 0.000 0.256 124 L C -0.970 175.881 176.870 -0.032 0.000 0.931 124 L CA -0.915 53.939 54.840 0.024 0.000 0.895 124 L CB 1.898 43.953 42.059 -0.008 0.000 1.430 124 L HN 0.588 nan 8.230 nan 0.000 0.419 125 R N 2.335 122.713 120.500 -0.204 0.000 2.825 125 R HA 0.597 4.922 4.340 -0.025 0.000 0.261 125 R C 0.383 176.482 176.300 -0.335 0.000 1.341 125 R CA 0.871 56.615 56.100 -0.592 0.000 1.353 125 R CB 0.006 29.707 30.300 -0.998 0.000 1.191 125 R HN 1.191 nan 8.270 nan 0.000 0.590 126 G N 1.934 110.614 108.800 -0.199 0.000 2.681 126 G HA2 -0.242 3.702 3.960 -0.025 0.000 0.220 126 G HA3 -0.242 3.702 3.960 -0.025 0.000 0.220 126 G C -0.024 174.824 174.900 -0.087 0.000 1.353 126 G CA -0.485 44.540 45.100 -0.125 0.000 0.872 126 G HN 0.559 nan 8.290 nan 0.000 0.557 127 E N 0.597 120.757 120.200 -0.067 0.000 2.401 127 E HA -0.022 4.313 4.350 -0.025 0.000 0.203 127 E C 0.905 177.475 176.600 -0.050 0.000 1.229 127 E CA 0.902 57.273 56.400 -0.049 0.000 1.000 127 E CB -0.207 29.470 29.700 -0.040 0.000 1.052 127 E HN 0.435 nan 8.360 nan 0.000 0.497 128 K N 1.619 121.980 120.400 -0.064 0.000 2.307 128 K HA 0.085 4.389 4.320 -0.025 0.000 0.263 128 K C -0.836 175.740 176.600 -0.041 0.000 0.973 128 K CA -0.742 55.512 56.287 -0.055 0.000 0.846 128 K CB 0.781 33.237 32.500 -0.074 0.000 1.100 128 K HN -0.228 nan 8.250 nan 0.000 0.438 129 E N 4.770 124.955 120.200 -0.026 0.000 2.383 129 E HA -0.052 4.283 4.350 -0.025 0.000 0.257 129 E C 0.341 176.939 176.600 -0.004 0.000 1.079 129 E CA -0.206 56.186 56.400 -0.013 0.000 0.934 129 E CB 0.376 30.070 29.700 -0.011 0.000 0.978 129 E HN 0.407 nan 8.360 nan 0.000 0.462 130 L N 2.312 123.540 121.223 0.008 0.000 2.249 130 L HA 0.285 4.610 4.340 -0.025 0.000 0.207 130 L C 0.056 176.941 176.870 0.025 0.000 1.090 130 L CA 1.178 56.035 54.840 0.028 0.000 0.802 130 L CB -0.634 41.462 42.059 0.062 0.000 0.947 130 L HN 0.721 nan 8.230 nan 0.000 0.453 131 K N -0.249 120.162 120.400 0.018 0.000 2.560 131 K HA 0.210 4.515 4.320 -0.025 0.000 0.276 131 K C -1.063 175.541 176.600 0.006 0.000 1.025 131 K CA -0.336 55.958 56.287 0.011 0.000 0.974 131 K CB 0.989 33.497 32.500 0.014 0.000 1.347 131 K HN -0.087 nan 8.250 nan 0.000 0.447 132 R N 3.034 123.534 120.500 0.000 0.000 2.246 132 R HA 0.335 4.660 4.340 -0.025 0.000 0.332 132 R C -0.795 175.501 176.300 -0.006 0.000 0.974 132 R CA -0.545 55.553 56.100 -0.004 0.000 0.837 132 R CB 1.586 31.882 30.300 -0.006 0.000 1.145 132 R HN 0.488 nan 8.270 nan 0.000 0.467 133 E N 3.423 123.618 120.200 -0.007 0.000 2.314 133 E HA 0.304 4.638 4.350 -0.025 0.000 0.272 133 E C -2.571 174.021 176.600 -0.013 0.000 0.884 133 E CA -2.264 54.130 56.400 -0.009 0.000 0.753 133 E CB 3.096 32.791 29.700 -0.008 0.000 1.213 133 E HN 0.285 nan 8.360 nan 0.000 0.432 134 P HA 0.026 nan 4.420 nan 0.000 0.271 134 P C -0.733 176.554 177.300 -0.022 0.000 1.216 134 P CA -0.120 62.968 63.100 -0.020 0.000 0.771 134 P CB 0.667 32.356 31.700 -0.018 0.000 0.864 135 A N 3.921 126.723 122.820 -0.030 0.000 2.526 135 A HA 0.142 4.446 4.320 -0.025 0.000 0.267 135 A C 0.264 177.830 177.584 -0.029 0.000 1.095 135 A CA 0.011 52.028 52.037 -0.034 0.000 0.775 135 A CB -0.664 18.304 19.000 -0.053 0.000 1.036 135 A HN 0.487 nan 8.150 nan 0.000 0.510 136 V N 4.812 124.713 119.914 -0.021 0.000 2.384 136 V HA 0.696 4.801 4.120 -0.025 0.000 0.287 136 V C 0.717 176.805 176.094 -0.011 0.000 1.020 136 V CA 1.142 63.433 62.300 -0.015 0.000 0.850 136 V CB 0.364 32.181 31.823 -0.011 0.000 0.987 136 V HN 2.491 nan 8.190 nan 0.000 0.436 137 G N 5.625 114.421 108.800 -0.007 0.000 2.642 137 G HA2 -0.087 3.858 3.960 -0.025 0.000 0.231 137 G HA3 -0.087 3.858 3.960 -0.025 0.000 0.231 137 G C -0.406 174.496 174.900 0.003 0.000 1.338 137 G CA 0.447 45.547 45.100 0.000 0.000 0.883 137 G HN 1.834 nan 8.290 nan 0.000 0.570 138 E N 0.326 120.532 120.200 0.011 0.000 2.378 138 E HA 0.638 4.973 4.350 -0.025 0.000 0.282 138 E C -2.403 174.207 176.600 0.018 0.000 0.910 138 E CA -1.073 55.338 56.400 0.019 0.000 0.816 138 E CB 1.105 30.827 29.700 0.036 0.000 1.359 138 E HN 0.581 nan 8.360 nan 0.000 0.397 139 P HA 0.475 nan 4.420 nan 0.000 0.276 139 P C -1.061 176.239 177.300 -0.000 0.000 1.261 139 P CA -0.727 62.379 63.100 0.009 0.000 0.800 139 P CB 1.014 32.720 31.700 0.010 0.000 1.066 140 A N 0.946 123.762 122.820 -0.008 0.000 2.410 140 A HA 0.104 4.408 4.320 -0.025 0.000 0.292 140 A C 0.445 178.022 177.584 -0.011 0.000 1.232 140 A CA -0.260 51.769 52.037 -0.013 0.000 0.893 140 A CB -0.770 18.217 19.000 -0.022 0.000 1.131 140 A HN 0.585 nan 8.150 nan 0.000 0.530 141 E N 2.479 122.673 120.200 -0.010 0.000 2.344 141 E HA 0.378 4.713 4.350 -0.025 0.000 0.270 141 E C -1.304 175.288 176.600 -0.013 0.000 1.021 141 E CA 0.023 56.416 56.400 -0.011 0.000 0.887 141 E CB 0.734 30.428 29.700 -0.010 0.000 0.997 141 E HN 0.395 nan 8.360 nan 0.000 0.429 142 V N 4.134 124.039 119.914 -0.015 0.000 2.817 142 V HA 0.411 4.516 4.120 -0.025 0.000 0.303 142 V C -1.304 174.779 176.094 -0.019 0.000 1.151 142 V CA -0.258 62.033 62.300 -0.014 0.000 0.929 142 V CB 2.693 34.509 31.823 -0.012 0.000 1.030 142 V HN 0.868 nan 8.190 nan 0.000 0.427 143 T N 3.024 117.568 114.554 -0.017 0.000 2.982 143 T HA 0.575 4.910 4.350 -0.025 0.000 0.321 143 T C -0.998 173.692 174.700 -0.016 0.000 1.229 143 T CA -0.593 61.493 62.100 -0.024 0.000 1.044 143 T CB 1.822 70.672 68.868 -0.029 0.000 1.184 143 T HN 0.759 nan 8.240 nan 0.000 0.477 144 T N 1.830 116.373 114.554 -0.018 0.000 3.143 144 T HA 0.503 4.838 4.350 -0.025 0.000 0.312 144 T C -0.258 174.434 174.700 -0.012 0.000 0.986 144 T CA -0.566 61.532 62.100 -0.004 0.000 1.024 144 T CB 0.696 69.575 68.868 0.018 0.000 1.030 144 T HN 0.854 nan 8.240 nan 0.000 0.448 145 T N 2.878 117.423 114.554 -0.015 0.000 2.750 145 T HA 0.476 4.811 4.350 -0.025 0.000 0.286 145 T C 0.355 175.050 174.700 -0.009 0.000 0.911 145 T CA -0.482 61.602 62.100 -0.027 0.000 1.130 145 T CB -0.176 68.677 68.868 -0.026 0.000 0.873 145 T HN 0.370 nan 8.240 nan 0.000 0.536 146 V N 4.872 124.776 119.914 -0.018 0.000 2.644 146 V HA 0.419 4.523 4.120 -0.025 0.000 0.295 146 V C 0.412 176.482 176.094 -0.040 0.000 1.053 146 V CA -0.996 61.325 62.300 0.034 0.000 0.987 146 V CB 1.385 33.288 31.823 0.132 0.000 1.006 146 V HN 0.741 nan 8.190 nan 0.000 0.472 147 L N 3.799 124.979 121.223 -0.072 0.000 2.400 147 L HA 0.573 4.898 4.340 -0.025 0.000 0.264 147 L C -0.203 176.319 176.870 -0.580 0.000 1.061 147 L CA 0.018 54.727 54.840 -0.218 0.000 0.799 147 L CB 1.935 43.903 42.059 -0.152 0.000 1.240 147 L HN 0.437 nan 8.230 nan 0.000 0.461 148 V N 2.763 122.392 119.914 -0.475 0.000 2.305 148 V HA 0.523 4.628 4.120 -0.025 0.000 0.275 148 V C 0.406 176.325 176.094 -0.291 0.000 1.020 148 V CA -0.490 61.500 62.300 -0.518 0.000 0.811 148 V CB 0.606 32.349 31.823 -0.133 0.000 1.031 148 V HN 0.764 nan 8.190 nan 0.000 0.439 149 R N 2.801 123.162 120.500 -0.232 0.000 2.580 149 R HA 0.355 4.680 4.340 -0.025 0.000 0.161 149 R C 1.693 178.088 176.300 0.157 0.000 1.659 149 R CA 0.272 56.419 56.100 0.078 0.000 1.325 149 R CB 0.346 30.683 30.300 0.062 0.000 1.254 149 R HN 0.591 nan 8.270 nan 0.000 0.474 150 R N 0.194 120.812 120.500 0.197 0.000 2.320 150 R HA 0.268 4.592 4.340 -0.025 0.000 0.193 150 R C 0.470 176.608 176.300 -0.270 0.000 0.885 150 R CA 0.401 56.493 56.100 -0.013 0.000 1.085 150 R CB 0.027 30.327 30.300 -0.001 0.000 1.253 150 R HN 0.031 nan 8.270 nan 0.000 0.636 151 D N 0.713 120.901 120.400 -0.354 0.000 2.340 151 D HA 0.037 4.661 4.640 -0.025 0.000 0.220 151 D C -0.652 175.041 176.300 -1.011 0.000 1.039 151 D CA 0.503 54.096 54.000 -0.678 0.000 0.866 151 D CB 0.180 40.658 40.800 -0.536 0.000 0.913 151 D HN 0.387 nan 8.370 nan 0.000 0.523 152 H N -0.442 118.370 119.070 -0.431 0.000 2.638 152 H HA 0.406 4.947 4.556 -0.026 0.000 0.317 152 H C 0.095 175.343 175.328 -0.133 0.000 1.006 152 H CA -0.583 55.372 56.048 -0.155 0.000 1.222 152 H CB 0.503 30.282 29.762 0.027 0.000 1.419 152 H HN 0.108 nan 8.280 nan 0.000 0.489 153 H N 0.430 119.567 119.070 0.112 0.000 3.723 153 H HA 0.303 4.843 4.556 -0.026 0.000 0.254 153 H C 0.827 176.176 175.328 0.035 0.000 1.097 153 H CA -0.580 55.511 56.048 0.072 0.000 1.170 153 H CB 0.174 29.962 29.762 0.042 0.000 1.378 153 H HN 0.732 nan 8.280 nan 0.000 0.834 154 G N 0.349 109.340 108.800 0.318 0.000 3.669 154 G HA2 0.439 4.384 3.960 -0.025 0.000 0.230 154 G HA3 0.439 4.384 3.960 -0.025 0.000 0.230 154 G C -0.157 174.777 174.900 0.056 0.000 2.671 154 G CA -0.138 44.997 45.100 0.059 0.000 0.975 154 G HN 0.661 nan 8.290 nan 0.000 0.448 155 A N 0.354 123.270 122.820 0.159 0.000 2.257 155 A HA 0.827 5.132 4.320 -0.025 0.000 0.289 155 A C 0.101 177.737 177.584 0.086 0.000 1.095 155 A CA -0.634 51.461 52.037 0.096 0.000 0.836 155 A CB 0.781 19.806 19.000 0.042 0.000 1.111 155 A HN 0.263 nan 8.150 nan 0.000 0.497 156 N N 0.258 118.967 118.700 0.016 0.000 2.524 156 N HA 0.428 5.152 4.740 -0.025 0.000 0.261 156 N C -1.754 173.806 175.510 0.084 0.000 0.998 156 N CA 0.121 53.221 53.050 0.084 0.000 0.915 156 N CB 0.948 39.444 38.487 0.015 0.000 1.187 156 N HN 0.505 nan 8.380 nan 0.000 0.507 157 F N 0.875 120.927 119.950 0.169 0.000 2.377 157 F HA 0.453 4.964 4.527 -0.027 0.000 0.328 157 F C 1.214 177.084 175.800 0.117 0.000 1.094 157 F CA -0.254 57.840 58.000 0.156 0.000 1.093 157 F CB 1.452 40.574 39.000 0.203 0.000 1.214 157 F HN 0.310 nan 8.300 nan 0.000 0.518 158 S N 0.432 116.269 115.700 0.227 0.000 2.625 158 S HA 0.614 5.068 4.470 -0.025 0.000 0.271 158 S C -1.731 172.924 174.600 0.091 0.000 1.161 158 S CA -0.996 57.285 58.200 0.134 0.000 0.820 158 S CB 1.590 64.840 63.200 0.084 0.000 1.137 158 S HN 0.840 nan 8.310 nan 0.000 0.470 159 c N 1.408 120.045 118.600 0.061 0.000 2.397 159 c HA 0.846 5.400 4.570 -0.025 0.000 0.325 159 c C -0.246 173.861 174.090 0.029 0.000 1.201 159 c CA -0.220 56.133 56.329 0.039 0.000 1.377 159 c CB 0.500 43.026 42.510 0.027 0.000 2.038 159 c HN 1.066 nan 8.230 nan 0.000 0.457 160 R N 2.965 123.478 120.500 0.021 0.000 2.892 160 R HA 0.835 5.160 4.340 -0.025 0.000 0.265 160 R C -0.551 175.756 176.300 0.011 0.000 1.025 160 R CA -0.124 55.986 56.100 0.017 0.000 0.982 160 R CB 2.003 32.312 30.300 0.015 0.000 1.185 160 R HN 0.811 nan 8.270 nan 0.000 0.484 161 T N -0.844 113.718 114.554 0.013 0.000 2.863 161 T HA 0.472 4.807 4.350 -0.025 0.000 0.285 161 T C -0.772 173.937 174.700 0.015 0.000 1.009 161 T CA -0.897 61.207 62.100 0.007 0.000 0.989 161 T CB 1.734 70.604 68.868 0.003 0.000 1.004 161 T HN 0.589 nan 8.240 nan 0.000 0.455 162 E N 1.569 121.774 120.200 0.008 0.000 2.279 162 E HA 0.381 4.716 4.350 -0.025 0.000 0.252 162 E C -1.535 175.073 176.600 0.014 0.000 0.894 162 E CA -0.800 55.606 56.400 0.009 0.000 0.785 162 E CB 2.022 31.717 29.700 -0.008 0.000 1.237 162 E HN 0.488 nan 8.360 nan 0.000 0.418 163 L N 3.410 124.664 121.223 0.052 0.000 2.283 163 L HA 0.322 4.647 4.340 -0.025 0.000 0.281 163 L C -0.787 176.120 176.870 0.061 0.000 1.033 163 L CA -0.418 54.467 54.840 0.074 0.000 0.848 163 L CB 0.707 42.859 42.059 0.154 0.000 1.226 163 L HN 0.302 nan 8.230 nan 0.000 0.429 164 D N 4.486 124.890 120.400 0.007 0.000 2.374 164 D HA 0.202 4.827 4.640 -0.025 0.000 0.240 164 D C 0.444 176.726 176.300 -0.030 0.000 1.229 164 D CA 0.309 54.290 54.000 -0.033 0.000 0.895 164 D CB 0.546 41.324 40.800 -0.038 0.000 1.046 164 D HN 0.569 nan 8.370 nan 0.000 0.498 165 L N 3.442 124.635 121.223 -0.051 0.000 2.910 165 L HA 0.268 4.593 4.340 -0.025 0.000 0.252 165 L C 1.992 178.810 176.870 -0.086 0.000 1.195 165 L CA -0.209 54.597 54.840 -0.057 0.000 1.003 165 L CB 0.267 42.295 42.059 -0.051 0.000 1.328 165 L HN 0.206 nan 8.230 nan 0.000 0.540 166 R N 1.172 121.612 120.500 -0.099 0.000 2.115 166 R HA -0.056 4.269 4.340 -0.025 0.000 0.230 166 R C -0.581 175.682 176.300 -0.061 0.000 1.111 166 R CA 0.926 56.970 56.100 -0.094 0.000 0.976 166 R CB -1.027 29.214 30.300 -0.099 0.000 0.870 166 R HN 0.298 nan 8.270 nan 0.000 0.445 167 P HA -0.119 nan 4.420 nan 0.000 0.236 167 P C -0.310 176.971 177.300 -0.031 0.000 1.172 167 P CA 1.194 64.272 63.100 -0.036 0.000 0.759 167 P CB 0.166 31.848 31.700 -0.031 0.000 0.843 168 Q N -1.379 118.399 119.800 -0.037 0.000 2.563 168 Q HA 0.356 4.681 4.340 -0.025 0.000 0.367 168 Q C 0.831 176.813 176.000 -0.031 0.000 0.845 168 Q CA -0.072 55.714 55.803 -0.028 0.000 1.077 168 Q CB 0.016 28.740 28.738 -0.023 0.000 1.409 168 Q HN 0.141 nan 8.270 nan 0.000 0.396 169 G N 0.845 109.625 108.800 -0.033 0.000 2.343 169 G HA2 -0.367 3.578 3.960 -0.025 0.000 0.264 169 G HA3 -0.367 3.578 3.960 -0.025 0.000 0.264 169 G C 0.424 175.300 174.900 -0.041 0.000 0.989 169 G CA 1.057 46.138 45.100 -0.031 0.000 0.627 169 G HN 0.415 nan 8.290 nan 0.000 0.549 170 L N -0.517 120.673 121.223 -0.055 0.000 2.671 170 L HA 0.492 4.817 4.340 -0.025 0.000 0.188 170 L C 1.114 177.885 176.870 -0.164 0.000 1.165 170 L CA -0.462 54.342 54.840 -0.059 0.000 0.926 170 L CB -0.061 41.983 42.059 -0.026 0.000 1.664 170 L HN 0.114 nan 8.230 nan 0.000 0.512 171 E N 0.070 120.050 120.200 -0.366 0.000 2.303 171 E HA 0.366 4.701 4.350 -0.025 0.000 0.254 171 E C -1.127 174.991 176.600 -0.803 0.000 0.979 171 E CA -0.933 55.134 56.400 -0.556 0.000 0.843 171 E CB 1.477 30.841 29.700 -0.561 0.000 1.245 171 E HN 0.125 nan 8.360 nan 0.000 0.413 172 L N 1.440 122.314 121.223 -0.582 0.000 2.260 172 L HA 0.293 4.617 4.340 -0.025 0.000 0.289 172 L C -1.116 175.459 176.870 -0.491 0.000 1.057 172 L CA 0.076 54.670 54.840 -0.410 0.000 0.811 172 L CB -0.398 41.538 42.059 -0.205 0.000 1.184 172 L HN 0.282 nan 8.230 nan 0.000 0.429 173 F N 4.990 124.937 119.950 -0.004 0.000 2.335 173 F HA 0.363 4.898 4.527 0.013 0.000 0.365 173 F C 0.551 176.359 175.800 0.013 0.000 1.122 173 F CA -0.481 57.533 58.000 0.025 0.000 1.151 173 F CB 0.476 39.518 39.000 0.070 0.000 1.282 173 F HN 0.526 nan 8.300 nan 0.000 0.513 174 E N 1.868 122.149 120.200 0.135 0.000 2.256 174 E HA 0.566 4.901 4.350 -0.025 0.000 0.267 174 E C -1.522 175.127 176.600 0.081 0.000 0.892 174 E CA -1.270 55.178 56.400 0.080 0.000 0.775 174 E CB 2.068 31.786 29.700 0.029 0.000 1.207 174 E HN 0.407 nan 8.360 nan 0.000 0.420 175 N N 0.632 119.367 118.700 0.059 0.000 2.410 175 N HA 0.209 4.933 4.740 -0.025 0.000 0.287 175 N C -1.289 174.243 175.510 0.037 0.000 1.044 175 N CA -0.511 52.570 53.050 0.052 0.000 0.881 175 N CB 2.266 40.785 38.487 0.053 0.000 1.405 175 N HN 0.514 nan 8.380 nan 0.000 0.490 176 T N 0.375 114.950 114.554 0.034 0.000 2.882 176 T HA 0.535 4.870 4.350 -0.025 0.000 0.287 176 T C 0.133 174.853 174.700 0.033 0.000 1.014 176 T CA -0.368 61.750 62.100 0.030 0.000 1.049 176 T CB 0.253 69.137 68.868 0.026 0.000 1.001 176 T HN 0.524 nan 8.240 nan 0.000 0.525 177 S N 2.102 117.824 115.700 0.036 0.000 2.621 177 S HA 0.764 5.219 4.470 -0.025 0.000 0.302 177 S C 0.041 174.670 174.600 0.048 0.000 1.093 177 S CA -0.801 57.423 58.200 0.040 0.000 1.017 177 S CB 1.250 64.473 63.200 0.039 0.000 1.077 177 S HN 1.079 nan 8.310 nan 0.000 0.517 178 A N 3.185 126.034 122.820 0.049 0.000 2.566 178 A HA 0.411 4.716 4.320 -0.025 0.000 0.245 178 A C -1.539 176.093 177.584 0.079 0.000 1.056 178 A CA -0.765 51.305 52.037 0.054 0.000 0.757 178 A CB -0.979 18.052 19.000 0.051 0.000 0.979 178 A HN 0.761 nan 8.150 nan 0.000 0.508 179 P HA -0.022 nan 4.420 nan 0.000 0.270 179 P C -0.980 176.429 177.300 0.182 0.000 1.227 179 P CA 0.286 63.457 63.100 0.118 0.000 0.788 179 P CB 0.342 32.083 31.700 0.069 0.000 0.926 180 Y N 0.768 121.120 120.300 0.087 0.000 2.478 180 Y HA 0.271 4.806 4.550 -0.025 0.000 0.329 180 Y C 0.112 176.059 175.900 0.079 0.000 0.967 180 Y CA -0.676 57.471 58.100 0.078 0.000 1.255 180 Y CB 0.583 39.107 38.460 0.107 0.000 1.103 180 Y HN 0.246 nan 8.280 nan 0.000 0.497 181 Q N 5.516 125.134 119.800 -0.302 0.000 2.489 181 Q HA 0.197 4.522 4.340 -0.025 0.000 0.231 181 Q C -1.053 174.567 176.000 -0.632 0.000 1.273 181 Q CA 0.045 55.635 55.803 -0.354 0.000 0.898 181 Q CB 0.064 28.647 28.738 -0.258 0.000 1.545 181 Q HN 0.595 nan 8.270 nan 0.000 0.538 182 L N 2.356 123.265 121.223 -0.523 0.000 2.292 182 L HA 0.294 4.619 4.340 -0.025 0.000 0.284 182 L C -0.762 175.945 176.870 -0.271 0.000 1.065 182 L CA 0.266 54.839 54.840 -0.447 0.000 0.806 182 L CB 1.157 43.186 42.059 -0.050 0.000 1.175 182 L HN 0.477 nan 8.230 nan 0.000 0.431 183 Q N 3.411 123.003 119.800 -0.347 0.000 2.372 183 Q HA 0.749 5.074 4.340 -0.025 0.000 0.273 183 Q C -0.954 175.031 176.000 -0.025 0.000 1.078 183 Q CA -0.700 54.923 55.803 -0.301 0.000 0.806 183 Q CB 2.400 30.622 28.738 -0.860 0.000 1.332 183 Q HN 0.818 nan 8.270 nan 0.000 0.435 184 T N 0.000 114.614 114.554 0.100 0.000 3.816 184 T HA 0.000 4.335 4.350 -0.025 0.000 0.228 184 T CA 0.000 62.206 62.100 0.177 0.000 1.349 184 T CB 0.000 68.963 68.868 0.158 0.000 0.612 184 T HN 0.000 nan 8.240 nan 0.000 0.658