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 1jfu_1_B DATA FIRST_RESID 4 DATA SEQUENCE PTGDPAcRAA VATAQKIAPL AHGEVAALTM ASAPLKLPDL AFEDADGKPK DATA SEQUENCE KLSDFRGKTL LVNLWATWCV PCRKEMPALD ELQGKLSGPN FEVVAINIDT DATA SEQUENCE RDPEKPKTFL KEANLTRLGY FNDQKAKVFQ DLKAIGRALG MPTSVLVDPQ DATA SEQUENCE GcEIATIAGP AEWASEDALK LIRAATG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 4 P HA 0.000 nan 4.420 nan 0.000 0.216 4 P C 0.000 177.301 177.300 0.001 0.000 1.155 4 P CA 0.000 63.101 63.100 0.001 0.000 0.800 4 P CB 0.000 31.701 31.700 0.002 0.000 0.726 5 T N 0.647 115.202 114.554 0.001 0.000 2.929 5 T HA 0.773 5.123 4.350 0.000 0.000 0.284 5 T C 0.161 174.861 174.700 0.001 0.000 1.014 5 T CA 0.609 62.709 62.100 0.000 0.000 1.051 5 T CB 1.397 70.265 68.868 -0.000 0.000 1.028 5 T HN 1.082 nan 8.240 nan 0.000 0.485 6 G N 2.179 110.979 108.800 0.000 0.000 2.722 6 G HA2 -0.105 3.855 3.960 0.000 0.000 0.686 6 G HA3 -0.105 3.855 3.960 0.000 0.000 0.686 6 G C -0.639 174.262 174.900 0.002 0.000 1.282 6 G CA -0.828 44.272 45.100 0.001 0.000 0.817 6 G HN 0.851 nan 8.290 nan 0.000 0.605 7 D N 2.454 122.855 120.400 0.002 0.000 2.472 7 D HA 0.273 4.913 4.640 0.000 0.000 0.248 7 D C -0.199 176.104 176.300 0.004 0.000 1.174 7 D CA -1.446 52.555 54.000 0.003 0.000 0.883 7 D CB 1.042 41.843 40.800 0.003 0.000 1.149 7 D HN 0.081 nan 8.370 nan 0.000 0.488 8 P HA -0.101 nan 4.420 nan 0.000 0.218 8 P C 0.818 178.121 177.300 0.006 0.000 1.148 8 P CA 1.178 64.281 63.100 0.005 0.000 0.822 8 P CB 0.080 31.783 31.700 0.004 0.000 0.784 9 A N -1.407 121.417 122.820 0.006 0.000 2.172 9 A HA -0.114 4.206 4.320 0.000 0.000 0.216 9 A C 1.850 179.439 177.584 0.009 0.000 1.154 9 A CA 0.982 53.023 52.037 0.007 0.000 0.701 9 A CB -1.499 17.505 19.000 0.007 0.000 0.789 9 A HN 0.247 nan 8.150 nan 0.000 0.465 10 c N -0.864 117.741 118.600 0.008 0.000 2.754 10 c HA 0.208 4.778 4.570 0.000 0.000 0.276 10 c C 2.337 176.433 174.090 0.010 0.000 1.264 10 c CA -0.421 55.914 56.329 0.009 0.000 1.700 10 c CB -1.489 41.025 42.510 0.008 0.000 1.885 10 c HN 0.605 nan 8.230 nan 0.000 0.607 11 R N 1.546 122.051 120.500 0.009 0.000 2.096 11 R HA -0.102 4.239 4.340 0.000 0.000 0.235 11 R C 2.381 178.687 176.300 0.011 0.000 1.127 11 R CA 1.604 57.710 56.100 0.009 0.000 0.968 11 R CB -0.298 30.006 30.300 0.008 0.000 0.861 11 R HN 0.527 nan 8.270 nan 0.000 0.440 12 A N 1.264 124.091 122.820 0.012 0.000 1.972 12 A HA -0.094 4.226 4.320 0.000 0.000 0.219 12 A C 2.347 179.940 177.584 0.016 0.000 1.169 12 A CA 1.573 53.618 52.037 0.014 0.000 0.635 12 A CB -0.473 18.535 19.000 0.015 0.000 0.810 12 A HN 0.391 nan 8.150 nan 0.000 0.446 13 A N -0.539 122.291 122.820 0.016 0.000 1.933 13 A HA 0.009 4.329 4.320 0.000 0.000 0.218 13 A C 2.191 179.786 177.584 0.018 0.000 1.175 13 A CA 1.742 53.791 52.037 0.019 0.000 0.628 13 A CB -0.780 18.231 19.000 0.018 0.000 0.814 13 A HN 0.374 nan 8.150 nan 0.000 0.444 14 V N -0.285 119.638 119.914 0.015 0.000 2.358 14 V HA -0.204 3.916 4.120 0.000 0.000 0.246 14 V C 3.016 179.119 176.094 0.014 0.000 1.047 14 V CA 1.808 64.117 62.300 0.014 0.000 1.035 14 V CB -1.125 30.705 31.823 0.011 0.000 0.658 14 V HN 0.599 nan 8.190 nan 0.000 0.452 15 A N -0.526 122.303 122.820 0.014 0.000 1.969 15 A HA -0.196 4.124 4.320 0.000 0.000 0.218 15 A C 2.384 179.977 177.584 0.015 0.000 1.169 15 A CA 2.313 54.358 52.037 0.014 0.000 0.635 15 A CB -0.811 18.196 19.000 0.012 0.000 0.810 15 A HN 0.486 nan 8.150 nan 0.000 0.445 16 T N 0.108 114.673 114.554 0.018 0.000 2.777 16 T HA 0.014 4.364 4.350 0.000 0.000 0.266 16 T C 2.256 176.969 174.700 0.021 0.000 1.040 16 T CA 1.434 63.546 62.100 0.020 0.000 1.141 16 T CB -0.403 68.479 68.868 0.023 0.000 0.868 16 T HN 0.591 nan 8.240 nan 0.000 0.444 17 A N 1.389 124.221 122.820 0.021 0.000 1.883 17 A HA -0.218 4.103 4.320 0.000 0.000 0.217 17 A C 2.252 179.848 177.584 0.020 0.000 1.186 17 A CA 1.779 53.829 52.037 0.022 0.000 0.624 17 A CB -0.706 18.306 19.000 0.021 0.000 0.822 17 A HN 0.556 nan 8.150 nan 0.000 0.444 18 Q N -0.867 118.943 119.800 0.018 0.000 2.124 18 Q HA -0.170 4.170 4.340 0.000 0.000 0.202 18 Q C 2.218 178.229 176.000 0.017 0.000 0.977 18 Q CA 1.657 57.470 55.803 0.017 0.000 0.850 18 Q CB -0.164 28.582 28.738 0.014 0.000 0.901 18 Q HN 0.731 nan 8.270 nan 0.000 0.429 19 K N 1.158 121.568 120.400 0.017 0.000 2.057 19 K HA -0.133 4.187 4.320 0.000 0.000 0.206 19 K C 1.905 178.516 176.600 0.018 0.000 1.050 19 K CA 1.279 57.576 56.287 0.016 0.000 0.935 19 K CB -0.044 32.465 32.500 0.015 0.000 0.715 19 K HN 0.373 nan 8.250 nan 0.000 0.439 20 I N -2.878 117.704 120.570 0.019 0.000 3.793 20 I HA 0.196 4.366 4.170 0.000 0.000 0.315 20 I C 1.791 177.922 176.117 0.024 0.000 1.275 20 I CA 0.405 61.716 61.300 0.019 0.000 1.214 20 I CB 0.023 38.032 38.000 0.015 0.000 1.018 20 I HN -0.047 nan 8.210 nan 0.000 0.439 21 A N 2.889 125.725 122.820 0.026 0.000 1.927 21 A HA -0.100 4.221 4.320 0.000 0.000 0.220 21 A C 0.141 177.753 177.584 0.047 0.000 1.185 21 A CA 1.910 53.965 52.037 0.031 0.000 0.639 21 A CB -2.020 16.997 19.000 0.027 0.000 0.820 21 A HN 0.454 nan 8.150 nan 0.000 0.451 22 P HA -0.055 nan 4.420 nan 0.000 0.225 22 P C 1.000 178.399 177.300 0.164 0.000 1.148 22 P CA 0.710 63.861 63.100 0.085 0.000 0.779 22 P CB -0.079 31.655 31.700 0.058 0.000 0.780 23 L N -1.788 119.490 121.223 0.093 0.000 2.509 23 L HA 0.167 4.507 4.340 0.000 0.000 0.222 23 L C 1.189 177.985 176.870 -0.124 0.000 1.123 23 L CA -0.120 54.739 54.840 0.033 0.000 0.856 23 L CB -0.414 41.637 42.059 -0.013 0.000 0.985 23 L HN -0.145 nan 8.230 nan 0.000 0.456 24 A N 0.701 123.504 122.820 -0.028 0.000 2.990 24 A HA 0.333 4.653 4.320 0.000 0.000 0.282 24 A C -0.199 177.374 177.584 -0.020 0.000 1.688 24 A CA -0.176 51.823 52.037 -0.064 0.000 1.391 24 A CB -1.251 17.743 19.000 -0.009 0.000 1.112 24 A HN 0.587 nan 8.150 nan 0.000 0.588 25 H N -2.073 116.978 119.070 -0.031 0.000 3.038 25 H HA 0.816 5.372 4.556 0.000 0.000 0.289 25 H C 0.819 176.116 175.328 -0.051 0.000 1.510 25 H CA -0.367 55.660 56.048 -0.035 0.000 1.227 25 H CB 0.089 29.835 29.762 -0.025 0.000 1.880 25 H HN 1.103 nan 8.280 nan 0.000 0.594 26 G N 0.091 109.000 108.800 0.182 0.000 2.651 26 G HA2 -0.397 3.563 3.960 0.000 0.000 0.315 26 G HA3 -0.397 3.563 3.960 0.000 0.000 0.315 26 G C 0.993 175.861 174.900 -0.054 0.000 1.258 26 G CA 0.771 45.918 45.100 0.078 0.000 1.002 26 G HN 0.759 nan 8.290 nan 0.000 0.551 27 E N 0.442 120.577 120.200 -0.108 0.000 2.209 27 E HA -0.090 4.260 4.350 0.000 0.000 0.196 27 E C 2.378 178.830 176.600 -0.247 0.000 0.993 27 E CA 1.916 58.214 56.400 -0.171 0.000 0.819 27 E CB -0.280 29.306 29.700 -0.191 0.000 0.745 27 E HN 1.109 nan 8.360 nan 0.000 0.477 28 V N -3.213 116.558 119.914 -0.239 0.000 3.085 28 V HA 0.496 4.617 4.120 0.000 0.000 0.345 28 V C 1.598 177.606 176.094 -0.143 0.000 1.397 28 V CA 0.341 62.488 62.300 -0.254 0.000 1.165 28 V CB 0.255 31.919 31.823 -0.266 0.000 1.153 28 V HN 0.021 nan 8.190 nan 0.000 0.495 29 A N 1.034 123.795 122.820 -0.099 0.000 2.076 29 A HA 0.118 4.438 4.320 0.000 0.000 0.220 29 A C 2.190 179.758 177.584 -0.027 0.000 1.160 29 A CA 1.974 53.992 52.037 -0.033 0.000 0.653 29 A CB -0.320 18.678 19.000 -0.002 0.000 0.801 29 A HN 1.167 nan 8.150 nan 0.000 0.455 30 A N -0.957 121.835 122.820 -0.047 0.000 2.238 30 A HA 0.420 4.740 4.320 0.000 0.000 0.208 30 A C 0.801 178.383 177.584 -0.003 0.000 1.177 30 A CA -0.251 51.773 52.037 -0.023 0.000 0.804 30 A CB -0.339 18.644 19.000 -0.028 0.000 0.823 30 A HN 0.424 nan 8.150 nan 0.000 0.482 31 L N 1.424 122.644 121.223 -0.006 0.000 2.462 31 L HA 0.109 4.449 4.340 0.000 0.000 0.272 31 L C -0.165 176.722 176.870 0.029 0.000 1.166 31 L CA 0.098 54.956 54.840 0.030 0.000 0.880 31 L CB 0.911 42.992 42.059 0.037 0.000 1.142 31 L HN 0.070 nan 8.230 nan 0.000 0.473 32 T N 4.942 119.518 114.554 0.036 0.000 2.756 32 T HA 0.396 4.746 4.350 0.000 0.000 0.290 32 T C 0.232 174.950 174.700 0.030 0.000 0.985 32 T CA -0.771 61.346 62.100 0.028 0.000 0.955 32 T CB 0.842 69.725 68.868 0.025 0.000 0.930 32 T HN 0.293 nan 8.240 nan 0.000 0.451 33 M N 2.561 122.177 119.600 0.026 0.000 2.238 33 M HA 0.381 4.861 4.480 0.000 0.000 0.347 33 M C 0.736 177.049 176.300 0.021 0.000 1.173 33 M CA -0.826 54.490 55.300 0.026 0.000 1.147 33 M CB -0.465 32.149 32.600 0.024 0.000 1.547 33 M HN 0.626 nan 8.290 nan 0.000 0.455 34 A N 2.445 125.277 122.820 0.020 0.000 2.498 34 A HA 0.341 4.661 4.320 0.000 0.000 0.239 34 A C 0.958 178.550 177.584 0.013 0.000 1.068 34 A CA 0.180 52.226 52.037 0.015 0.000 0.766 34 A CB -0.064 18.945 19.000 0.014 0.000 1.003 34 A HN 0.959 nan 8.150 nan 0.000 0.497 35 S N 0.532 116.238 115.700 0.011 0.000 2.578 35 S HA 0.558 5.028 4.470 0.000 0.000 0.228 35 S C 0.459 175.063 174.600 0.008 0.000 1.022 35 S CA 0.417 58.623 58.200 0.010 0.000 0.967 35 S CB 0.071 63.277 63.200 0.009 0.000 0.914 35 S HN 1.686 nan 8.310 nan 0.000 0.515 36 A N 2.205 125.029 122.820 0.007 0.000 2.401 36 A HA 0.837 5.157 4.320 0.000 0.000 0.310 36 A C -3.195 174.392 177.584 0.005 0.000 1.075 36 A CA -2.047 49.993 52.037 0.005 0.000 0.746 36 A CB 0.716 19.718 19.000 0.003 0.000 1.277 36 A HN 0.182 nan 8.150 nan 0.000 0.425 37 P HA 0.422 nan 4.420 nan 0.000 0.271 37 P C -1.107 176.195 177.300 0.003 0.000 1.220 37 P CA 0.009 63.112 63.100 0.005 0.000 0.768 37 P CB 0.688 32.391 31.700 0.005 0.000 0.848 38 L N 2.799 124.024 121.223 0.003 0.000 2.541 38 L HA 0.400 4.740 4.340 0.000 0.000 0.266 38 L C -0.512 176.358 176.870 0.000 0.000 0.966 38 L CA -0.727 54.114 54.840 0.000 0.000 0.871 38 L CB 1.594 43.651 42.059 -0.002 0.000 1.232 38 L HN 0.163 nan 8.230 nan 0.000 0.408 39 K N 5.126 125.526 120.400 0.000 0.000 2.285 39 K HA 0.367 4.688 4.320 0.000 0.000 0.286 39 K C -0.565 176.034 176.600 -0.002 0.000 1.072 39 K CA -0.719 55.569 56.287 0.001 0.000 0.913 39 K CB 0.603 33.104 32.500 0.003 0.000 1.067 39 K HN 0.559 nan 8.250 nan 0.000 0.479 40 L N 5.786 127.008 121.223 -0.003 0.000 2.461 40 L HA 0.175 4.515 4.340 0.000 0.000 0.272 40 L C -1.806 175.062 176.870 -0.002 0.000 1.197 40 L CA -1.653 53.182 54.840 -0.008 0.000 0.836 40 L CB -0.186 41.865 42.059 -0.013 0.000 1.105 40 L HN 0.658 nan 8.230 nan 0.000 0.477 41 P HA -0.033 nan 4.420 nan 0.000 0.266 41 P C -0.398 176.912 177.300 0.017 0.000 1.193 41 P CA -0.134 62.967 63.100 0.002 0.000 0.770 41 P CB 0.378 32.076 31.700 -0.004 0.000 0.836 42 D N 2.770 123.184 120.400 0.022 0.000 2.551 42 D HA 0.079 4.719 4.640 0.000 0.000 0.223 42 D C -0.002 176.333 176.300 0.058 0.000 1.144 42 D CA -0.029 53.992 54.000 0.036 0.000 1.025 42 D CB -0.715 40.097 40.800 0.019 0.000 1.085 42 D HN 0.229 nan 8.370 nan 0.000 0.506 43 L N 1.532 122.812 121.223 0.096 0.000 2.578 43 L HA 0.077 4.417 4.340 0.000 0.000 0.279 43 L C 0.821 177.824 176.870 0.221 0.000 1.227 43 L CA -0.067 54.871 54.840 0.164 0.000 0.900 43 L CB 0.163 42.330 42.059 0.179 0.000 1.144 43 L HN 0.257 nan 8.230 nan 0.000 0.496 44 A N 5.170 128.094 122.820 0.174 0.000 2.288 44 A HA 0.817 5.137 4.320 0.000 0.000 0.320 44 A C -0.622 177.072 177.584 0.184 0.000 1.217 44 A CA -0.400 51.667 52.037 0.050 0.000 0.840 44 A CB 0.503 19.506 19.000 0.006 0.000 1.179 44 A HN 0.616 nan 8.150 nan 0.000 0.504 45 F N -0.145 119.804 119.950 -0.002 0.000 3.016 45 F HA 0.899 5.426 4.527 0.000 0.000 0.324 45 F C -0.676 175.147 175.800 0.038 0.000 1.196 45 F CA -1.248 56.753 58.000 0.003 0.000 0.929 45 F CB 0.707 39.696 39.000 -0.019 0.000 1.440 45 F HN 0.344 nan 8.300 nan 0.000 0.505 46 E N 0.342 120.688 120.200 0.244 0.000 2.299 46 E HA 0.380 4.730 4.350 0.000 0.000 0.265 46 E C -1.232 175.559 176.600 0.319 0.000 0.911 46 E CA -0.673 55.819 56.400 0.153 0.000 0.789 46 E CB 1.527 31.284 29.700 0.094 0.000 1.246 46 E HN 0.639 nan 8.360 nan 0.000 0.427 47 D N 0.003 120.550 120.400 0.245 0.000 2.511 47 D HA 0.359 4.999 4.640 0.000 0.000 0.276 47 D C 0.702 177.048 176.300 0.076 0.000 1.220 47 D CA -0.358 53.777 54.000 0.225 0.000 1.077 47 D CB 0.247 41.181 40.800 0.223 0.000 1.126 47 D HN 0.340 nan 8.370 nan 0.000 0.583 48 A N -0.521 122.306 122.820 0.012 0.000 1.978 48 A HA -0.157 4.163 4.320 0.000 0.000 0.220 48 A C 1.363 179.008 177.584 0.100 0.000 1.170 48 A CA 1.617 53.710 52.037 0.094 0.000 0.636 48 A CB -0.602 18.423 19.000 0.042 0.000 0.810 48 A HN 0.558 nan 8.150 nan 0.000 0.448 49 D N -1.712 118.726 120.400 0.065 0.000 2.339 49 D HA 0.276 4.916 4.640 0.000 0.000 0.217 49 D C 1.282 177.616 176.300 0.057 0.000 1.050 49 D CA 1.008 55.041 54.000 0.055 0.000 0.856 49 D CB 0.239 41.060 40.800 0.036 0.000 0.922 49 D HN 0.604 nan 8.370 nan 0.000 0.518 50 G N 1.279 110.121 108.800 0.069 0.000 2.157 50 G HA2 -0.275 3.686 3.960 0.000 0.000 0.239 50 G HA3 -0.275 3.686 3.960 0.000 0.000 0.239 50 G C 0.233 175.158 174.900 0.041 0.000 0.982 50 G CA -0.285 44.851 45.100 0.059 0.000 0.650 50 G HN 0.274 nan 8.290 nan 0.000 0.527 51 K N 1.122 121.546 120.400 0.040 0.000 2.218 51 K HA 0.470 4.790 4.320 0.000 0.000 0.276 51 K C -2.445 174.154 176.600 -0.002 0.000 1.022 51 K CA -1.807 54.490 56.287 0.017 0.000 0.946 51 K CB 1.038 33.547 32.500 0.014 0.000 1.000 51 K HN 0.020 nan 8.250 nan 0.000 0.468 52 P HA 0.064 nan 4.420 nan 0.000 0.271 52 P C -0.956 176.242 177.300 -0.169 0.000 1.220 52 P CA 0.023 63.066 63.100 -0.094 0.000 0.768 52 P CB 0.666 32.319 31.700 -0.078 0.000 0.848 53 K N 2.893 123.084 120.400 -0.349 0.000 2.395 53 K HA 0.542 4.862 4.320 0.000 0.000 0.247 53 K C -0.210 175.969 176.600 -0.701 0.000 0.973 53 K CA -0.780 55.195 56.287 -0.520 0.000 0.828 53 K CB 2.703 34.812 32.500 -0.652 0.000 1.272 53 K HN 0.386 nan 8.250 nan 0.000 0.439 54 K N 0.920 121.062 120.400 -0.430 0.000 2.435 54 K HA 0.289 4.609 4.320 0.000 0.000 0.251 54 K C 0.738 177.366 176.600 0.048 0.000 0.954 54 K CA -0.867 55.285 56.287 -0.225 0.000 0.820 54 K CB 1.868 34.306 32.500 -0.103 0.000 1.292 54 K HN 0.173 nan 8.250 nan 0.000 0.436 55 L N 2.016 123.357 121.223 0.198 0.000 2.079 55 L HA -0.195 4.145 4.340 0.000 0.000 0.210 55 L C 1.968 178.982 176.870 0.240 0.000 1.081 55 L CA 2.247 57.249 54.840 0.270 0.000 0.752 55 L CB -0.642 41.504 42.059 0.145 0.000 0.896 55 L HN 0.861 nan 8.230 nan 0.000 0.433 56 S N -2.160 113.607 115.700 0.112 0.000 2.507 56 S HA -0.121 4.349 4.470 0.000 0.000 0.235 56 S C 1.487 176.100 174.600 0.021 0.000 0.988 56 S CA 0.822 59.059 58.200 0.062 0.000 0.944 56 S CB -0.681 62.530 63.200 0.018 0.000 0.762 56 S HN 0.493 nan 8.310 nan 0.000 0.526 57 D N 0.735 121.124 120.400 -0.020 0.000 2.348 57 D HA 0.071 4.711 4.640 0.000 0.000 0.216 57 D C 0.396 176.481 176.300 -0.357 0.000 0.970 57 D CA 0.668 54.532 54.000 -0.227 0.000 0.889 57 D CB -0.233 40.328 40.800 -0.399 0.000 0.912 57 D HN 0.556 nan 8.370 nan 0.000 0.524 58 F N 0.274 120.199 119.950 -0.042 0.000 2.653 58 F HA 0.229 4.756 4.527 0.000 0.000 0.304 58 F C 1.020 176.800 175.800 -0.033 0.000 1.092 58 F CA -0.504 57.471 58.000 -0.042 0.000 1.279 58 F CB 0.238 39.201 39.000 -0.063 0.000 1.044 58 F HN -0.432 nan 8.300 nan 0.000 0.564 59 R N 0.216 120.776 120.500 0.100 0.000 2.698 59 R HA 0.291 4.631 4.340 0.000 0.000 0.266 59 R C 1.378 177.703 176.300 0.042 0.000 1.026 59 R CA 1.235 57.371 56.100 0.061 0.000 1.102 59 R CB -0.082 30.238 30.300 0.033 0.000 0.978 59 R HN 0.443 nan 8.270 nan 0.000 0.436 60 G N 1.208 110.034 108.800 0.043 0.000 2.213 60 G HA2 -0.258 3.702 3.960 0.000 0.000 0.236 60 G HA3 -0.258 3.702 3.960 0.000 0.000 0.236 60 G C -0.096 174.837 174.900 0.055 0.000 0.991 60 G CA -0.026 45.097 45.100 0.039 0.000 0.629 60 G HN 0.489 nan 8.290 nan 0.000 0.517 61 K N 0.332 120.776 120.400 0.072 0.000 2.395 61 K HA 0.609 4.929 4.320 0.000 0.000 0.247 61 K C -0.505 176.143 176.600 0.079 0.000 0.973 61 K CA -0.616 55.721 56.287 0.083 0.000 0.828 61 K CB 1.768 34.319 32.500 0.085 0.000 1.272 61 K HN 0.050 nan 8.250 nan 0.000 0.439 62 T N 2.150 116.776 114.554 0.121 0.000 2.897 62 T HA 0.401 4.751 4.350 0.000 0.000 0.294 62 T C -0.174 174.560 174.700 0.057 0.000 1.004 62 T CA -0.294 61.894 62.100 0.147 0.000 1.106 62 T CB 0.233 69.248 68.868 0.244 0.000 0.949 62 T HN 0.250 nan 8.240 nan 0.000 0.520 63 L N 2.501 123.707 121.223 -0.027 0.000 2.371 63 L HA 0.630 4.970 4.340 0.000 0.000 0.262 63 L C -1.062 175.714 176.870 -0.157 0.000 1.006 63 L CA -1.209 53.468 54.840 -0.271 0.000 0.818 63 L CB 1.880 43.764 42.059 -0.292 0.000 1.354 63 L HN 0.375 nan 8.230 nan 0.000 0.415 64 L N 2.540 123.591 121.223 -0.286 0.000 2.277 64 L HA 0.508 4.848 4.340 0.000 0.000 0.284 64 L C -0.747 175.928 176.870 -0.324 0.000 1.028 64 L CA -0.218 54.487 54.840 -0.224 0.000 0.835 64 L CB 1.469 43.394 42.059 -0.224 0.000 1.215 64 L HN 0.283 nan 8.230 nan 0.000 0.425 65 V N 6.016 125.764 119.914 -0.276 0.000 2.406 65 V HA 0.391 4.511 4.120 0.000 0.000 0.272 65 V C 0.108 176.066 176.094 -0.227 0.000 1.043 65 V CA -0.538 61.584 62.300 -0.297 0.000 0.915 65 V CB 1.120 32.785 31.823 -0.264 0.000 0.988 65 V HN 0.839 nan 8.190 nan 0.000 0.466 66 N N 5.498 124.072 118.700 -0.210 0.000 2.314 66 N HA 0.535 5.275 4.740 0.000 0.000 0.304 66 N C -1.498 173.998 175.510 -0.023 0.000 1.073 66 N CA -0.650 52.335 53.050 -0.108 0.000 0.822 66 N CB 2.041 40.453 38.487 -0.125 0.000 1.280 66 N HN 0.538 nan 8.380 nan 0.000 0.489 67 L N 3.576 124.823 121.223 0.041 0.000 2.313 67 L HA 0.604 4.944 4.340 0.000 0.000 0.283 67 L C -0.395 176.554 176.870 0.133 0.000 1.013 67 L CA -0.949 53.931 54.840 0.066 0.000 0.816 67 L CB 1.214 43.333 42.059 0.100 0.000 1.236 67 L HN 0.551 nan 8.230 nan 0.000 0.419 68 W N 2.929 124.143 121.300 -0.142 0.000 3.062 68 W HA 0.895 5.555 4.660 0.000 0.000 0.336 68 W C -1.741 174.566 176.519 -0.353 0.000 1.224 68 W CA -1.248 55.960 57.345 -0.229 0.000 1.159 68 W CB 1.798 31.164 29.460 -0.156 0.000 1.454 68 W HN 0.568 nan 8.180 nan 0.000 0.569 69 A N 0.968 123.453 122.820 -0.557 0.000 2.572 69 A HA 0.545 4.865 4.320 0.000 0.000 0.295 69 A C 0.536 177.699 177.584 -0.701 0.000 1.072 69 A CA 0.088 51.512 52.037 -1.022 0.000 0.691 69 A CB 1.200 19.094 19.000 -1.843 0.000 1.291 69 A HN 0.853 nan 8.150 nan 0.000 0.404 70 T N -1.774 112.447 114.554 -0.554 0.000 2.962 70 T HA -0.114 4.237 4.350 0.000 0.000 0.270 70 T C 1.338 175.932 174.700 -0.176 0.000 1.088 70 T CA 1.706 63.634 62.100 -0.286 0.000 1.127 70 T CB -0.454 68.337 68.868 -0.129 0.000 0.883 70 T HN 0.952 nan 8.240 nan 0.000 0.493 71 W N 0.531 121.773 121.300 -0.097 0.000 2.800 71 W HA 0.353 5.013 4.660 0.000 0.000 0.249 71 W C 0.539 177.024 176.519 -0.058 0.000 1.294 71 W CA -0.834 56.467 57.345 -0.074 0.000 1.402 71 W CB -0.933 28.478 29.460 -0.082 0.000 1.126 71 W HN 0.256 nan 8.180 nan 0.000 0.652 72 C N 3.381 122.559 119.300 -0.202 0.000 2.225 72 C HA 0.370 4.830 4.460 0.000 0.000 0.328 72 C C 1.900 176.847 174.990 -0.073 0.000 1.187 72 C CA -0.410 58.523 59.018 -0.142 0.000 1.665 72 C CB -0.093 27.341 27.740 -0.510 0.000 2.253 72 C HN 0.181 nan 8.230 nan 0.000 0.497 73 V N 7.865 127.790 119.914 0.018 0.000 2.261 73 V HA -0.067 4.054 4.120 0.000 0.000 0.246 73 V C -0.280 175.816 176.094 0.004 0.000 1.047 73 V CA 2.156 64.461 62.300 0.008 0.000 1.015 73 V CB -1.345 30.500 31.823 0.037 0.000 0.642 73 V HN 0.711 nan 8.190 nan 0.000 0.446 74 P HA -0.112 nan 4.420 nan 0.000 0.218 74 P C 1.750 179.064 177.300 0.024 0.000 1.148 74 P CA 1.475 64.592 63.100 0.028 0.000 0.822 74 P CB -0.286 31.439 31.700 0.042 0.000 0.784 75 C N -0.386 118.912 119.300 -0.003 0.000 2.462 75 C HA -0.064 4.396 4.460 0.000 0.000 0.278 75 C C 2.740 177.709 174.990 -0.035 0.000 1.253 75 C CA 0.711 59.732 59.018 0.005 0.000 1.713 75 C CB -1.643 26.095 27.740 -0.003 0.000 2.049 75 C HN 0.229 nan 8.230 nan 0.000 0.477 76 R N 1.126 121.559 120.500 -0.111 0.000 2.103 76 R HA -0.157 4.184 4.340 0.000 0.000 0.242 76 R C 2.171 178.519 176.300 0.079 0.000 1.142 76 R CA 1.468 57.450 56.100 -0.196 0.000 0.960 76 R CB -0.259 29.848 30.300 -0.322 0.000 0.858 76 R HN 0.605 nan 8.270 nan 0.000 0.439 77 K N 0.475 120.906 120.400 0.052 0.000 2.217 77 K HA -0.151 4.169 4.320 0.000 0.000 0.202 77 K C 1.776 178.418 176.600 0.069 0.000 1.051 77 K CA 1.455 57.788 56.287 0.075 0.000 0.952 77 K CB 0.118 32.648 32.500 0.049 0.000 0.736 77 K HN 0.429 nan 8.250 nan 0.000 0.453 78 E N 0.119 120.357 120.200 0.064 0.000 2.474 78 E HA -0.015 4.335 4.350 0.000 0.000 0.194 78 E C 1.601 178.241 176.600 0.067 0.000 1.041 78 E CA 0.087 56.543 56.400 0.093 0.000 0.874 78 E CB 0.134 29.927 29.700 0.155 0.000 0.914 78 E HN 0.013 nan 8.360 nan 0.000 0.498 79 M N 0.997 120.594 119.600 -0.006 0.000 2.149 79 M HA -0.010 4.470 4.480 0.000 0.000 0.261 79 M C -0.691 175.571 176.300 -0.064 0.000 1.064 79 M CA 1.038 56.270 55.300 -0.113 0.000 1.102 79 M CB -1.994 30.480 32.600 -0.210 0.000 1.369 79 M HN 0.098 nan 8.290 nan 0.000 0.408 80 P HA -0.087 nan 4.420 nan 0.000 0.215 80 P C 1.460 178.769 177.300 0.014 0.000 1.153 80 P CA 2.052 65.137 63.100 -0.024 0.000 0.853 80 P CB -0.189 31.502 31.700 -0.014 0.000 0.788 81 A N -0.521 122.337 122.820 0.063 0.000 1.883 81 A HA -0.199 4.121 4.320 0.000 0.000 0.217 81 A C 2.218 179.889 177.584 0.146 0.000 1.186 81 A CA 1.640 53.755 52.037 0.131 0.000 0.624 81 A CB -1.726 17.398 19.000 0.206 0.000 0.822 81 A HN 0.108 nan 8.150 nan 0.000 0.444 82 L N -0.761 120.519 121.223 0.095 0.000 2.042 82 L HA -0.233 4.107 4.340 0.000 0.000 0.210 82 L C 2.396 179.248 176.870 -0.030 0.000 1.076 82 L CA 1.922 56.739 54.840 -0.038 0.000 0.749 82 L CB -0.608 41.350 42.059 -0.169 0.000 0.893 82 L HN 0.507 nan 8.230 nan 0.000 0.432 83 D N -0.211 120.167 120.400 -0.037 0.000 2.144 83 D HA -0.195 4.446 4.640 0.000 0.000 0.199 83 D C 2.045 178.347 176.300 0.004 0.000 0.984 83 D CA 1.121 55.102 54.000 -0.033 0.000 0.834 83 D CB 0.189 40.955 40.800 -0.057 0.000 0.955 83 D HN 0.329 nan 8.370 nan 0.000 0.465 84 E N -0.550 119.663 120.200 0.022 0.000 2.107 84 E HA -0.109 4.241 4.350 0.000 0.000 0.191 84 E C 2.015 178.650 176.600 0.057 0.000 0.982 84 E CA 0.347 56.768 56.400 0.035 0.000 0.809 84 E CB -0.059 29.663 29.700 0.037 0.000 0.756 84 E HN 0.275 nan 8.360 nan 0.000 0.459 85 L N 1.500 122.774 121.223 0.084 0.000 2.046 85 L HA -0.235 4.105 4.340 0.000 0.000 0.208 85 L C 2.448 179.400 176.870 0.136 0.000 1.077 85 L CA 1.923 56.829 54.840 0.110 0.000 0.747 85 L CB -0.535 41.612 42.059 0.147 0.000 0.896 85 L HN 0.003 nan 8.230 nan 0.000 0.432 86 Q N -0.154 119.714 119.800 0.114 0.000 2.045 86 Q HA -0.139 4.201 4.340 0.000 0.000 0.206 86 Q C 2.148 178.209 176.000 0.102 0.000 0.991 86 Q CA 2.382 58.255 55.803 0.117 0.000 0.851 86 Q CB -1.054 27.711 28.738 0.044 0.000 0.911 86 Q HN 0.550 nan 8.270 nan 0.000 0.418 87 G N 0.422 109.260 108.800 0.064 0.000 2.440 87 G HA2 -0.258 3.702 3.960 0.000 0.000 0.218 87 G HA3 -0.258 3.702 3.960 0.000 0.000 0.218 87 G C 1.366 176.299 174.900 0.055 0.000 1.154 87 G CA 1.015 46.144 45.100 0.050 0.000 0.767 87 G HN 0.235 nan 8.290 nan 0.000 0.552 88 K N -0.092 120.343 120.400 0.058 0.000 2.076 88 K HA 0.188 4.508 4.320 0.000 0.000 0.204 88 K C 2.213 178.843 176.600 0.050 0.000 1.051 88 K CA 0.585 56.897 56.287 0.042 0.000 0.949 88 K CB -0.168 32.348 32.500 0.026 0.000 0.726 88 K HN 0.361 nan 8.250 nan 0.000 0.443 89 L N 0.403 121.681 121.223 0.090 0.000 2.731 89 L HA 0.165 4.505 4.340 0.000 0.000 0.240 89 L C 0.885 177.932 176.870 0.295 0.000 1.120 89 L CA -0.243 54.657 54.840 0.101 0.000 0.913 89 L CB 0.614 42.587 42.059 -0.143 0.000 1.213 89 L HN -0.080 nan 8.230 nan 0.000 0.515 90 S N 0.268 116.136 115.700 0.280 0.000 2.549 90 S HA 0.490 4.960 4.470 0.000 0.000 0.286 90 S C 0.299 174.994 174.600 0.158 0.000 1.314 90 S CA 0.606 58.942 58.200 0.227 0.000 1.062 90 S CB 0.601 63.877 63.200 0.126 0.000 0.865 90 S HN 0.443 nan 8.310 nan 0.000 0.498 91 G N 4.260 113.145 108.800 0.142 0.000 2.335 91 G HA2 0.303 4.263 3.960 0.000 0.000 0.291 91 G HA3 0.303 4.263 3.960 0.000 0.000 0.291 91 G C -2.810 172.149 174.900 0.098 0.000 1.261 91 G CA -0.498 44.664 45.100 0.105 0.000 0.871 91 G HN 0.387 nan 8.290 nan 0.000 0.491 92 P HA 0.036 nan 4.420 nan 0.000 0.225 92 P C 0.963 178.312 177.300 0.083 0.000 1.148 92 P CA 1.302 64.442 63.100 0.067 0.000 0.779 92 P CB 0.004 31.735 31.700 0.051 0.000 0.780 93 N N -2.981 115.787 118.700 0.113 0.000 2.197 93 N HA 0.179 4.920 4.740 0.000 0.000 0.201 93 N C -0.358 175.284 175.510 0.221 0.000 1.148 93 N CA -0.215 52.916 53.050 0.134 0.000 0.883 93 N CB 0.439 38.995 38.487 0.115 0.000 1.012 93 N HN 0.048 nan 8.380 nan 0.000 0.507 94 F N 1.033 121.008 119.950 0.042 0.000 2.628 94 F HA 0.433 4.960 4.527 0.000 0.000 0.309 94 F C -1.759 174.067 175.800 0.043 0.000 1.108 94 F CA -0.621 57.398 58.000 0.032 0.000 0.971 94 F CB 1.706 40.715 39.000 0.016 0.000 1.279 94 F HN -0.281 nan 8.300 nan 0.000 0.441 95 E N 2.951 122.498 120.200 -1.089 0.000 2.372 95 E HA 0.533 4.883 4.350 0.000 0.000 0.279 95 E C -1.798 174.170 176.600 -1.053 0.000 0.946 95 E CA -0.985 54.950 56.400 -0.775 0.000 0.769 95 E CB 2.898 32.454 29.700 -0.241 0.000 1.230 95 E HN 0.422 nan 8.360 nan 0.000 0.442 96 V N 2.697 122.268 119.914 -0.571 0.000 2.432 96 V HA 0.234 4.354 4.120 0.000 0.000 0.275 96 V C -0.310 175.621 176.094 -0.271 0.000 1.043 96 V CA -0.485 61.584 62.300 -0.384 0.000 0.925 96 V CB 1.368 33.081 31.823 -0.184 0.000 0.985 96 V HN 0.402 nan 8.190 nan 0.000 0.466 97 V N 5.206 124.898 119.914 -0.370 0.000 2.266 97 V HA 0.541 4.661 4.120 0.000 0.000 0.271 97 V C 0.498 176.427 176.094 -0.276 0.000 1.032 97 V CA -0.523 61.536 62.300 -0.402 0.000 0.806 97 V CB 1.160 32.455 31.823 -0.881 0.000 1.052 97 V HN 0.925 nan 8.190 nan 0.000 0.449 98 A N 6.559 129.368 122.820 -0.018 0.000 2.269 98 A HA 0.785 5.106 4.320 0.000 0.000 0.302 98 A C -0.295 177.410 177.584 0.202 0.000 1.266 98 A CA -0.280 51.791 52.037 0.055 0.000 0.894 98 A CB 0.091 19.103 19.000 0.020 0.000 1.147 98 A HN 0.763 nan 8.150 nan 0.000 0.537 99 I N 3.688 124.285 120.570 0.045 0.000 2.328 99 I HA 0.166 4.336 4.170 0.000 0.000 0.287 99 I C 0.464 176.487 176.117 -0.157 0.000 1.012 99 I CA -0.523 60.710 61.300 -0.111 0.000 1.195 99 I CB 1.050 38.795 38.000 -0.426 0.000 1.350 99 I HN 0.713 nan 8.210 nan 0.000 0.464 100 N N 7.604 126.110 118.700 -0.323 0.000 2.513 100 N HA 0.164 4.904 4.740 0.000 0.000 0.268 100 N C 0.213 175.422 175.510 -0.502 0.000 1.180 100 N CA 0.006 52.513 53.050 -0.905 0.000 0.948 100 N CB 1.204 39.210 38.487 -0.803 0.000 1.083 100 N HN 0.746 nan 8.380 nan 0.000 0.455 101 I N -0.817 119.452 120.570 -0.503 0.000 3.707 101 I HA 0.359 4.530 4.170 0.000 0.000 0.330 101 I C -0.788 175.250 176.117 -0.131 0.000 1.572 101 I CA -0.737 60.426 61.300 -0.228 0.000 1.104 101 I CB 0.049 37.979 38.000 -0.117 0.000 1.240 101 I HN 0.103 nan 8.210 nan 0.000 0.475 102 D N 2.699 122.976 120.400 -0.205 0.000 2.458 102 D HA 0.071 4.711 4.640 0.000 0.000 0.243 102 D C 1.574 177.886 176.300 0.020 0.000 1.146 102 D CA 0.900 54.877 54.000 -0.038 0.000 0.877 102 D CB 1.534 42.279 40.800 -0.092 0.000 1.176 102 D HN 0.461 nan 8.370 nan 0.000 0.461 103 T N -0.123 114.471 114.554 0.068 0.000 3.001 103 T HA 0.179 4.530 4.350 0.000 0.000 0.251 103 T C 0.853 175.570 174.700 0.028 0.000 1.040 103 T CA -0.185 61.936 62.100 0.035 0.000 0.985 103 T CB 0.556 69.435 68.868 0.020 0.000 1.011 103 T HN 0.109 nan 8.240 nan 0.000 0.509 104 R N 1.502 122.026 120.500 0.040 0.000 2.740 104 R HA 0.388 4.728 4.340 0.000 0.000 0.282 104 R C -1.191 175.133 176.300 0.041 0.000 0.969 104 R CA -0.565 55.553 56.100 0.030 0.000 0.918 104 R CB 1.089 31.400 30.300 0.019 0.000 1.175 104 R HN 0.215 nan 8.270 nan 0.000 0.464 105 D N 1.974 122.394 120.400 0.033 0.000 3.437 105 D HA -0.082 4.558 4.640 0.000 0.000 0.243 105 D C -1.909 174.415 176.300 0.040 0.000 1.104 105 D CA 0.174 54.196 54.000 0.036 0.000 1.009 105 D CB -0.435 40.389 40.800 0.040 0.000 0.937 105 D HN 0.373 nan 8.370 nan 0.000 0.417 106 P HA -0.074 nan 4.420 nan 0.000 0.233 106 P C 1.157 178.488 177.300 0.053 0.000 1.167 106 P CA 0.882 64.018 63.100 0.060 0.000 0.770 106 P CB 0.506 32.244 31.700 0.064 0.000 0.837 107 E N -0.267 119.952 120.200 0.032 0.000 2.400 107 E HA 0.008 4.358 4.350 0.000 0.000 0.195 107 E C 1.916 178.525 176.600 0.015 0.000 1.012 107 E CA 0.397 56.804 56.400 0.011 0.000 0.875 107 E CB -0.363 29.344 29.700 0.011 0.000 0.859 107 E HN 0.059 nan 8.360 nan 0.000 0.498 108 K N 0.284 120.707 120.400 0.039 0.000 2.063 108 K HA -0.117 4.203 4.320 0.000 0.000 0.208 108 K C -0.987 175.681 176.600 0.112 0.000 1.048 108 K CA 1.584 57.911 56.287 0.067 0.000 0.928 108 K CB -0.535 32.001 32.500 0.061 0.000 0.713 108 K HN 0.111 nan 8.250 nan 0.000 0.442 109 P HA -0.118 nan 4.420 nan 0.000 0.217 109 P C 0.371 177.771 177.300 0.166 0.000 1.151 109 P CA 1.395 64.622 63.100 0.213 0.000 0.828 109 P CB 0.109 31.883 31.700 0.123 0.000 0.788 110 K N -0.949 119.381 120.400 -0.117 0.000 2.057 110 K HA -0.066 4.254 4.320 0.000 0.000 0.207 110 K C 2.070 178.638 176.600 -0.053 0.000 1.049 110 K CA 1.683 57.844 56.287 -0.210 0.000 0.931 110 K CB -0.918 31.422 32.500 -0.268 0.000 0.714 110 K HN 0.088 nan 8.250 nan 0.000 0.440 111 T N 1.029 115.590 114.554 0.012 0.000 2.746 111 T HA -0.148 4.202 4.350 0.000 0.000 0.267 111 T C 1.440 176.176 174.700 0.061 0.000 1.039 111 T CA 1.211 63.328 62.100 0.030 0.000 1.142 111 T CB -0.317 68.581 68.868 0.050 0.000 0.866 111 T HN 0.207 nan 8.240 nan 0.000 0.444 112 F N 1.918 121.888 119.950 0.033 0.000 2.095 112 F HA -0.040 4.487 4.527 0.000 0.000 0.298 112 F C 1.886 177.695 175.800 0.015 0.000 1.104 112 F CA 1.173 59.205 58.000 0.054 0.000 1.232 112 F CB -0.592 38.492 39.000 0.141 0.000 0.987 112 F HN 0.047 nan 8.300 nan 0.000 0.475 113 L N 0.036 121.184 121.223 -0.125 0.000 2.083 113 L HA -0.228 4.112 4.340 0.000 0.000 0.209 113 L C 2.474 179.194 176.870 -0.250 0.000 1.083 113 L CA 1.602 56.290 54.840 -0.254 0.000 0.752 113 L CB -0.703 41.331 42.059 -0.042 0.000 0.899 113 L HN 0.124 nan 8.230 nan 0.000 0.433 114 K N -0.028 120.272 120.400 -0.165 0.000 2.062 114 K HA -0.134 4.186 4.320 0.000 0.000 0.205 114 K C 2.004 178.514 176.600 -0.151 0.000 1.051 114 K CA 1.213 57.421 56.287 -0.132 0.000 0.941 114 K CB -0.005 32.444 32.500 -0.086 0.000 0.719 114 K HN 0.359 nan 8.250 nan 0.000 0.440 115 E N 0.299 120.398 120.200 -0.168 0.000 2.153 115 E HA -0.151 4.199 4.350 0.000 0.000 0.194 115 E C 1.634 178.111 176.600 -0.205 0.000 0.988 115 E CA 1.045 57.355 56.400 -0.149 0.000 0.811 115 E CB -0.032 29.609 29.700 -0.099 0.000 0.746 115 E HN 0.278 nan 8.360 nan 0.000 0.466 116 A N 1.637 124.247 122.820 -0.351 0.000 2.251 116 A HA -0.018 4.303 4.320 0.000 0.000 0.209 116 A C 0.796 178.238 177.584 -0.236 0.000 1.187 116 A CA 0.268 52.094 52.037 -0.351 0.000 0.823 116 A CB -0.269 18.357 19.000 -0.623 0.000 0.846 116 A HN 0.282 nan 8.150 nan 0.000 0.486 117 N N -0.847 117.736 118.700 -0.195 0.000 2.725 117 N HA -0.145 4.595 4.740 0.000 0.000 0.251 117 N C -0.889 174.545 175.510 -0.128 0.000 1.031 117 N CA 0.632 53.603 53.050 -0.133 0.000 0.720 117 N CB -1.891 36.538 38.487 -0.096 0.000 0.930 117 N HN 0.460 nan 8.380 nan 0.000 0.543 118 L N 0.700 121.829 121.223 -0.157 0.000 2.277 118 L HA 0.379 4.720 4.340 0.000 0.000 0.284 118 L C 1.431 178.246 176.870 -0.092 0.000 1.028 118 L CA 0.034 54.795 54.840 -0.130 0.000 0.835 118 L CB 1.229 43.181 42.059 -0.178 0.000 1.215 118 L HN 0.382 nan 8.230 nan 0.000 0.425 119 T N -2.469 112.047 114.554 -0.064 0.000 2.971 119 T HA 0.104 4.454 4.350 0.000 0.000 0.252 119 T C 1.581 176.262 174.700 -0.031 0.000 1.022 119 T CA -0.289 61.785 62.100 -0.044 0.000 0.980 119 T CB 0.163 69.008 68.868 -0.039 0.000 1.044 119 T HN 0.391 nan 8.240 nan 0.000 0.501 120 R N 0.861 121.344 120.500 -0.029 0.000 2.189 120 R HA 0.267 4.607 4.340 0.000 0.000 0.218 120 R C 1.848 178.142 176.300 -0.011 0.000 1.074 120 R CA 0.750 56.842 56.100 -0.014 0.000 0.991 120 R CB -0.494 29.803 30.300 -0.005 0.000 0.883 120 R HN 0.377 nan 8.270 nan 0.000 0.457 121 L N -0.130 121.080 121.223 -0.022 0.000 2.478 121 L HA 0.102 4.442 4.340 0.000 0.000 0.223 121 L C 1.344 178.189 176.870 -0.042 0.000 1.140 121 L CA 0.402 55.236 54.840 -0.009 0.000 0.842 121 L CB -0.642 41.403 42.059 -0.023 0.000 0.953 121 L HN 0.372 nan 8.230 nan 0.000 0.452 122 G N 0.191 108.955 108.800 -0.060 0.000 2.528 122 G HA2 -0.388 3.572 3.960 0.000 0.000 0.262 122 G HA3 -0.388 3.572 3.960 0.000 0.000 0.262 122 G C -0.560 174.350 174.900 0.018 0.000 1.200 122 G CA 0.291 45.317 45.100 -0.122 0.000 0.951 122 G HN 0.168 nan 8.290 nan 0.000 0.566 123 Y N 0.499 120.644 120.300 -0.259 0.000 2.529 123 Y HA 0.605 5.156 4.550 0.000 0.000 0.319 123 Y C -0.180 175.697 175.900 -0.039 0.000 1.063 123 Y CA -1.863 56.201 58.100 -0.060 0.000 1.178 123 Y CB -0.359 38.110 38.460 0.015 0.000 1.123 123 Y HN 0.484 nan 8.280 nan 0.000 0.625 124 F N 2.735 122.652 119.950 -0.055 0.000 2.518 124 F HA 0.310 4.837 4.527 0.000 0.000 0.359 124 F C 0.505 176.088 175.800 -0.362 0.000 1.118 124 F CA 0.359 58.309 58.000 -0.082 0.000 1.287 124 F CB 0.634 39.634 39.000 -0.000 0.000 1.132 124 F HN 0.556 nan 8.300 nan 0.000 0.587 125 N N -0.727 117.935 118.700 -0.064 0.000 2.710 125 N HA 0.438 5.178 4.740 0.000 0.000 0.257 125 N C -2.325 173.180 175.510 -0.007 0.000 1.327 125 N CA -1.007 51.906 53.050 -0.228 0.000 0.861 125 N CB 1.963 40.123 38.487 -0.546 0.000 1.532 125 N HN 0.338 nan 8.380 nan 0.000 0.499 126 D N 0.208 120.586 120.400 -0.036 0.000 2.346 126 D HA 0.164 4.804 4.640 0.000 0.000 0.255 126 D C -0.054 176.248 176.300 0.003 0.000 1.276 126 D CA -0.396 53.625 54.000 0.035 0.000 0.941 126 D CB 1.080 41.921 40.800 0.068 0.000 1.199 126 D HN 0.507 nan 8.370 nan 0.000 0.537 127 Q N 1.805 121.613 119.800 0.013 0.000 2.439 127 Q HA -0.083 4.258 4.340 0.000 0.000 0.211 127 Q C 0.779 176.793 176.000 0.023 0.000 0.978 127 Q CA 0.831 56.643 55.803 0.015 0.000 0.897 127 Q CB 0.288 29.044 28.738 0.029 0.000 0.956 127 Q HN 0.491 nan 8.270 nan 0.000 0.483 128 K N 0.089 120.508 120.400 0.031 0.000 2.356 128 K HA 0.208 4.529 4.320 0.000 0.000 0.195 128 K C 0.978 177.605 176.600 0.045 0.000 1.037 128 K CA 0.566 56.874 56.287 0.035 0.000 1.014 128 K CB 0.336 32.860 32.500 0.039 0.000 0.815 128 K HN 0.149 nan 8.250 nan 0.000 0.507 129 A N 1.434 124.283 122.820 0.049 0.000 2.861 129 A HA -0.324 3.996 4.320 0.000 0.000 0.261 129 A C 1.306 178.965 177.584 0.125 0.000 1.351 129 A CA 1.698 53.781 52.037 0.077 0.000 0.904 129 A CB -2.110 16.927 19.000 0.061 0.000 1.076 129 A HN 0.415 nan 8.150 nan 0.000 0.729 130 K N -0.018 120.440 120.400 0.096 0.000 2.147 130 K HA -0.085 4.235 4.320 0.000 0.000 0.205 130 K C 1.937 178.598 176.600 0.102 0.000 1.049 130 K CA 1.829 58.173 56.287 0.095 0.000 0.936 130 K CB -0.428 32.113 32.500 0.069 0.000 0.722 130 K HN 1.182 nan 8.250 nan 0.000 0.446 131 V N -0.764 119.212 119.914 0.103 0.000 2.469 131 V HA -0.226 3.895 4.120 0.000 0.000 0.251 131 V C 2.002 178.146 176.094 0.084 0.000 1.064 131 V CA 1.669 64.016 62.300 0.078 0.000 1.066 131 V CB -1.023 30.826 31.823 0.044 0.000 0.667 131 V HN 0.273 nan 8.190 nan 0.000 0.461 132 F N 1.323 121.276 119.950 0.004 0.000 2.146 132 F HA -0.068 4.459 4.527 0.000 0.000 0.298 132 F C 2.616 178.428 175.800 0.020 0.000 1.096 132 F CA 2.039 60.048 58.000 0.016 0.000 1.275 132 F CB -0.186 38.839 39.000 0.041 0.000 1.008 132 F HN 0.105 nan 8.300 nan 0.000 0.480 133 Q N 0.429 120.320 119.800 0.151 0.000 2.119 133 Q HA -0.183 4.158 4.340 0.000 0.000 0.201 133 Q C 1.862 177.838 176.000 -0.040 0.000 0.972 133 Q CA 1.609 57.441 55.803 0.049 0.000 0.847 133 Q CB -0.793 27.998 28.738 0.089 0.000 0.903 133 Q HN 0.455 nan 8.270 nan 0.000 0.433 134 D N 0.609 120.997 120.400 -0.020 0.000 2.116 134 D HA -0.139 4.501 4.640 0.000 0.000 0.193 134 D C 2.100 178.352 176.300 -0.079 0.000 0.998 134 D CA 0.941 54.922 54.000 -0.032 0.000 0.836 134 D CB -0.185 40.612 40.800 -0.005 0.000 0.951 134 D HN 0.227 nan 8.370 nan 0.000 0.449 135 L N 0.189 121.329 121.223 -0.138 0.000 2.179 135 L HA -0.070 4.271 4.340 0.000 0.000 0.208 135 L C 2.432 179.165 176.870 -0.228 0.000 1.096 135 L CA 0.678 55.412 54.840 -0.177 0.000 0.779 135 L CB -0.250 41.684 42.059 -0.209 0.000 0.922 135 L HN -0.024 nan 8.230 nan 0.000 0.443 136 K N 0.910 121.114 120.400 -0.326 0.000 2.009 136 K HA -0.196 4.124 4.320 0.000 0.000 0.210 136 K C 2.178 178.700 176.600 -0.130 0.000 1.049 136 K CA 1.499 57.618 56.287 -0.279 0.000 0.929 136 K CB -0.185 32.152 32.500 -0.272 0.000 0.714 136 K HN 0.216 nan 8.250 nan 0.000 0.440 137 A N 1.330 124.096 122.820 -0.091 0.000 1.997 137 A HA -0.169 4.151 4.320 0.000 0.000 0.221 137 A C 1.929 179.485 177.584 -0.046 0.000 1.172 137 A CA 1.984 53.991 52.037 -0.050 0.000 0.645 137 A CB -0.885 18.096 19.000 -0.033 0.000 0.813 137 A HN 0.619 nan 8.150 nan 0.000 0.454 138 I N -5.195 115.340 120.570 -0.058 0.000 3.941 138 I HA 0.560 4.730 4.170 0.000 0.000 0.335 138 I C 1.002 177.092 176.117 -0.045 0.000 1.402 138 I CA 0.378 61.651 61.300 -0.044 0.000 1.112 138 I CB -0.104 37.873 38.000 -0.038 0.000 1.043 138 I HN 0.313 nan 8.210 nan 0.000 0.395 139 G N 2.279 111.046 108.800 -0.056 0.000 2.160 139 G HA2 -0.232 3.728 3.960 0.000 0.000 0.244 139 G HA3 -0.232 3.728 3.960 0.000 0.000 0.244 139 G C 0.554 175.424 174.900 -0.051 0.000 1.022 139 G CA -0.108 44.964 45.100 -0.046 0.000 0.741 139 G HN 0.405 nan 8.290 nan 0.000 0.508 140 R N -0.689 119.763 120.500 -0.081 0.000 2.572 140 R HA 0.555 4.896 4.340 0.000 0.000 0.370 140 R C 0.688 176.921 176.300 -0.111 0.000 1.005 140 R CA 0.589 56.645 56.100 -0.074 0.000 1.146 140 R CB 0.838 31.101 30.300 -0.062 0.000 1.390 140 R HN 0.976 nan 8.270 nan 0.000 0.553 141 A N 1.304 124.015 122.820 -0.181 0.000 2.893 141 A HA 0.419 4.739 4.320 0.000 0.000 0.333 141 A C 0.594 178.101 177.584 -0.129 0.000 1.152 141 A CA -0.394 51.483 52.037 -0.267 0.000 0.782 141 A CB 0.072 18.605 19.000 -0.778 0.000 1.108 141 A HN 0.168 nan 8.150 nan 0.000 0.469 142 L N 0.777 122.002 121.223 0.004 0.000 2.585 142 L HA 0.429 4.769 4.340 0.000 0.000 0.226 142 L C 1.172 178.119 176.870 0.129 0.000 1.113 142 L CA 0.668 55.543 54.840 0.057 0.000 0.876 142 L CB 0.213 42.295 42.059 0.038 0.000 1.072 142 L HN 0.684 nan 8.230 nan 0.000 0.468 143 G N -0.712 108.200 108.800 0.188 0.000 2.548 143 G HA2 0.564 4.525 3.960 0.000 0.000 0.301 143 G HA3 0.564 4.525 3.960 0.000 0.000 0.301 143 G C -1.674 173.399 174.900 0.288 0.000 1.349 143 G CA -0.518 44.715 45.100 0.222 0.000 0.792 143 G HN -0.245 nan 8.290 nan 0.000 0.481 144 M N 1.814 121.550 119.600 0.228 0.000 2.263 144 M HA 0.395 4.875 4.480 0.000 0.000 0.295 144 M C -2.541 173.828 176.300 0.114 0.000 1.028 144 M CA -2.041 53.368 55.300 0.181 0.000 0.921 144 M CB 1.954 34.644 32.600 0.150 0.000 1.601 144 M HN 0.419 nan 8.290 nan 0.000 0.440 145 P HA 0.334 nan 4.420 nan 0.000 0.274 145 P C -0.731 176.661 177.300 0.154 0.000 1.256 145 P CA -0.131 63.040 63.100 0.119 0.000 0.795 145 P CB 0.865 32.641 31.700 0.126 0.000 1.038 146 T N 0.564 115.211 114.554 0.155 0.000 2.824 146 T HA 0.443 4.793 4.350 0.000 0.000 0.282 146 T C -0.536 174.218 174.700 0.089 0.000 0.993 146 T CA -0.251 61.924 62.100 0.125 0.000 0.967 146 T CB 0.795 69.725 68.868 0.104 0.000 0.960 146 T HN 0.266 nan 8.240 nan 0.000 0.441 147 S N 1.646 117.404 115.700 0.097 0.000 2.526 147 S HA 0.758 5.228 4.470 0.000 0.000 0.293 147 S C -0.854 173.762 174.600 0.026 0.000 1.092 147 S CA -0.718 57.500 58.200 0.030 0.000 0.980 147 S CB 1.713 64.925 63.200 0.020 0.000 1.048 147 S HN 0.500 nan 8.310 nan 0.000 0.483 148 V N 3.058 122.947 119.914 -0.041 0.000 2.531 148 V HA 0.454 4.574 4.120 0.000 0.000 0.301 148 V C -0.842 175.228 176.094 -0.039 0.000 1.034 148 V CA -0.763 61.524 62.300 -0.022 0.000 0.865 148 V CB 1.632 33.429 31.823 -0.043 0.000 0.995 148 V HN 0.745 nan 8.190 nan 0.000 0.424 149 L N 6.528 127.757 121.223 0.011 0.000 2.281 149 L HA 0.639 4.980 4.340 0.000 0.000 0.285 149 L C -0.387 176.493 176.870 0.017 0.000 1.074 149 L CA 0.463 55.320 54.840 0.028 0.000 0.817 149 L CB 1.213 43.318 42.059 0.077 0.000 1.168 149 L HN 0.484 nan 8.230 nan 0.000 0.434 150 V N 4.731 124.647 119.914 0.004 0.000 2.604 150 V HA 0.424 4.545 4.120 0.000 0.000 0.305 150 V C -0.323 175.785 176.094 0.023 0.000 1.043 150 V CA -0.900 61.398 62.300 -0.003 0.000 0.888 150 V CB 1.795 33.595 31.823 -0.039 0.000 0.995 150 V HN 0.862 nan 8.190 nan 0.000 0.429 151 D N 5.335 125.752 120.400 0.028 0.000 2.433 151 D HA 0.281 4.921 4.640 0.000 0.000 0.255 151 D C -2.136 174.188 176.300 0.040 0.000 1.226 151 D CA -2.130 51.894 54.000 0.040 0.000 1.015 151 D CB 1.065 41.886 40.800 0.034 0.000 1.091 151 D HN 0.234 nan 8.370 nan 0.000 0.527 152 P HA -0.020 nan 4.420 nan 0.000 0.239 152 P C 0.567 177.890 177.300 0.038 0.000 1.184 152 P CA 0.901 64.029 63.100 0.047 0.000 0.760 152 P CB 0.149 31.877 31.700 0.047 0.000 0.884 153 Q N -1.474 118.345 119.800 0.031 0.000 2.198 153 Q HA 0.275 4.615 4.340 0.000 0.000 0.209 153 Q C 1.166 177.180 176.000 0.023 0.000 0.848 153 Q CA 0.370 56.187 55.803 0.025 0.000 0.974 153 Q CB 0.054 28.804 28.738 0.020 0.000 1.115 153 Q HN 0.232 nan 8.270 nan 0.000 0.494 154 G N 0.794 109.610 108.800 0.026 0.000 2.147 154 G HA2 -0.261 3.699 3.960 0.000 0.000 0.244 154 G HA3 -0.261 3.699 3.960 0.000 0.000 0.244 154 G C 0.157 175.064 174.900 0.012 0.000 1.005 154 G CA 0.153 45.266 45.100 0.021 0.000 0.713 154 G HN 0.375 nan 8.290 nan 0.000 0.515 155 c N 0.164 118.772 118.600 0.013 0.000 2.366 155 c HA 0.633 5.203 4.570 0.000 0.000 0.345 155 c C 0.852 174.946 174.090 0.008 0.000 1.209 155 c CA -0.917 55.417 56.329 0.009 0.000 2.050 155 c CB 1.529 44.047 42.510 0.012 0.000 2.359 155 c HN 0.593 nan 8.230 nan 0.000 0.527 156 E N 1.143 121.346 120.200 0.005 0.000 2.366 156 E HA 0.118 4.469 4.350 0.000 0.000 0.266 156 E C 0.082 176.691 176.600 0.015 0.000 1.015 156 E CA 0.086 56.490 56.400 0.006 0.000 0.906 156 E CB 0.448 30.150 29.700 0.002 0.000 0.979 156 E HN 0.592 nan 8.360 nan 0.000 0.443 157 I N 3.295 123.878 120.570 0.021 0.000 2.810 157 I HA 0.204 4.374 4.170 0.000 0.000 0.262 157 I C 0.604 176.741 176.117 0.032 0.000 1.131 157 I CA 0.453 61.770 61.300 0.029 0.000 1.453 157 I CB 0.430 38.453 38.000 0.038 0.000 1.161 157 I HN 0.519 nan 8.210 nan 0.000 0.444 158 A N -0.556 122.286 122.820 0.037 0.000 2.597 158 A HA 0.732 5.052 4.320 0.000 0.000 0.292 158 A C -0.869 176.746 177.584 0.051 0.000 1.057 158 A CA -0.378 51.686 52.037 0.045 0.000 0.674 158 A CB 1.189 20.225 19.000 0.060 0.000 1.278 158 A HN -0.058 nan 8.150 nan 0.000 0.416 159 T N 0.983 115.569 114.554 0.054 0.000 2.909 159 T HA 0.654 5.004 4.350 0.000 0.000 0.299 159 T C -1.083 173.665 174.700 0.080 0.000 1.073 159 T CA -0.196 61.940 62.100 0.059 0.000 0.999 159 T CB 1.385 70.271 68.868 0.030 0.000 1.098 159 T HN 0.917 nan 8.240 nan 0.000 0.477 160 I N 1.916 122.554 120.570 0.114 0.000 2.466 160 I HA 0.712 4.882 4.170 0.000 0.000 0.289 160 I C -0.623 175.560 176.117 0.110 0.000 1.026 160 I CA -1.075 60.294 61.300 0.116 0.000 1.078 160 I CB 1.180 39.279 38.000 0.165 0.000 1.249 160 I HN 0.755 nan 8.210 nan 0.000 0.429 161 A N 6.094 128.963 122.820 0.082 0.000 2.910 161 A HA 0.792 5.112 4.320 0.000 0.000 0.316 161 A C 0.187 177.824 177.584 0.087 0.000 1.493 161 A CA 0.367 52.456 52.037 0.086 0.000 1.150 161 A CB -0.654 18.388 19.000 0.069 0.000 1.159 161 A HN 1.191 nan 8.150 nan 0.000 0.526 162 G N 1.563 110.427 108.800 0.107 0.000 2.368 162 G HA2 0.357 4.317 3.960 0.000 0.000 0.302 162 G HA3 0.357 4.317 3.960 0.000 0.000 0.302 162 G C -3.598 171.370 174.900 0.113 0.000 1.329 162 G CA -0.478 44.676 45.100 0.091 0.000 0.935 162 G HN 0.355 nan 8.290 nan 0.000 0.590 163 P HA 0.686 nan 4.420 nan 0.000 0.281 163 P C -0.405 176.849 177.300 -0.076 0.000 1.264 163 P CA 0.096 63.250 63.100 0.089 0.000 0.824 163 P CB 2.055 33.795 31.700 0.066 0.000 1.092 164 A N 0.319 122.986 122.820 -0.254 0.000 2.609 164 A HA 0.473 4.793 4.320 0.000 0.000 0.291 164 A C -0.811 176.376 177.584 -0.663 0.000 1.096 164 A CA -0.470 51.182 52.037 -0.641 0.000 0.684 164 A CB 1.104 19.388 19.000 -1.193 0.000 1.282 164 A HN 0.399 nan 8.150 nan 0.000 0.412 165 E N 0.999 120.916 120.200 -0.471 0.000 1.814 165 E HA 0.225 4.575 4.350 0.000 0.000 0.264 165 E C -0.327 176.114 176.600 -0.266 0.000 1.179 165 E CA -0.250 55.993 56.400 -0.261 0.000 0.972 165 E CB -0.487 29.123 29.700 -0.149 0.000 1.077 165 E HN 0.550 nan 8.360 nan 0.000 0.417 166 W N 2.696 123.986 121.300 -0.018 0.000 2.611 166 W HA 0.009 4.669 4.660 0.000 0.000 0.251 166 W C 1.599 178.105 176.519 -0.021 0.000 1.265 166 W CA 0.580 57.915 57.345 -0.016 0.000 1.295 166 W CB 0.334 29.793 29.460 -0.002 0.000 1.129 166 W HN 0.610 nan 8.180 nan 0.000 0.630 167 A N -0.134 122.780 122.820 0.156 0.000 2.348 167 A HA 0.156 4.476 4.320 0.000 0.000 0.224 167 A C 1.239 178.843 177.584 0.033 0.000 1.227 167 A CA 0.275 52.367 52.037 0.092 0.000 0.885 167 A CB -0.715 18.328 19.000 0.071 0.000 0.933 167 A HN 0.031 nan 8.150 nan 0.000 0.506 168 S N -0.329 115.371 115.700 -0.000 0.000 2.589 168 S HA 0.148 4.618 4.470 0.000 0.000 0.265 168 S C 0.708 175.291 174.600 -0.028 0.000 1.342 168 S CA -0.193 57.989 58.200 -0.029 0.000 1.005 168 S CB 0.726 63.885 63.200 -0.069 0.000 0.909 168 S HN 0.294 nan 8.310 nan 0.000 0.555 169 E N 1.208 121.391 120.200 -0.028 0.000 2.110 169 E HA -0.144 4.206 4.350 0.000 0.000 0.193 169 E C 1.489 178.060 176.600 -0.049 0.000 0.988 169 E CA 1.334 57.718 56.400 -0.027 0.000 0.804 169 E CB -0.525 29.167 29.700 -0.014 0.000 0.745 169 E HN 0.714 nan 8.360 nan 0.000 0.458 170 D N 0.570 120.925 120.400 -0.075 0.000 2.104 170 D HA -0.153 4.487 4.640 0.000 0.000 0.194 170 D C 1.843 178.057 176.300 -0.143 0.000 0.994 170 D CA 1.712 55.622 54.000 -0.149 0.000 0.830 170 D CB -0.311 40.371 40.800 -0.196 0.000 0.959 170 D HN 0.180 nan 8.370 nan 0.000 0.452 171 A N 0.600 123.357 122.820 -0.106 0.000 1.873 171 A HA -0.105 4.215 4.320 0.000 0.000 0.215 171 A C 2.463 180.045 177.584 -0.003 0.000 1.186 171 A CA 0.950 52.962 52.037 -0.042 0.000 0.616 171 A CB -0.819 18.184 19.000 0.005 0.000 0.823 171 A HN 0.200 nan 8.150 nan 0.000 0.442 172 L N -0.667 120.545 121.223 -0.018 0.000 2.046 172 L HA -0.194 4.146 4.340 0.000 0.000 0.208 172 L C 2.607 179.440 176.870 -0.062 0.000 1.077 172 L CA 1.910 56.724 54.840 -0.044 0.000 0.747 172 L CB -0.433 41.604 42.059 -0.036 0.000 0.896 172 L HN 0.432 nan 8.230 nan 0.000 0.432 173 K N 0.604 120.971 120.400 -0.053 0.000 2.057 173 K HA -0.225 4.095 4.320 0.000 0.000 0.207 173 K C 2.207 178.776 176.600 -0.051 0.000 1.049 173 K CA 1.398 57.656 56.287 -0.048 0.000 0.931 173 K CB -0.115 32.361 32.500 -0.041 0.000 0.714 173 K HN 0.167 nan 8.250 nan 0.000 0.440 174 L N 0.908 122.096 121.223 -0.058 0.000 2.017 174 L HA -0.141 4.199 4.340 0.000 0.000 0.208 174 L C 2.073 178.922 176.870 -0.034 0.000 1.073 174 L CA 1.364 56.179 54.840 -0.042 0.000 0.745 174 L CB -0.124 41.911 42.059 -0.040 0.000 0.894 174 L HN 0.224 nan 8.230 nan 0.000 0.432 175 I N -0.829 119.706 120.570 -0.057 0.000 2.286 175 I HA -0.239 3.931 4.170 0.000 0.000 0.245 175 I C 2.652 178.670 176.117 -0.164 0.000 1.104 175 I CA 0.977 62.201 61.300 -0.128 0.000 1.397 175 I CB -0.342 37.511 38.000 -0.245 0.000 1.072 175 I HN 0.207 nan 8.210 nan 0.000 0.417 176 R N 0.871 121.284 120.500 -0.145 0.000 2.091 176 R HA -0.151 4.190 4.340 0.000 0.000 0.238 176 R C 2.442 178.707 176.300 -0.059 0.000 1.136 176 R CA 1.554 57.589 56.100 -0.110 0.000 0.959 176 R CB -0.466 29.786 30.300 -0.081 0.000 0.856 176 R HN 0.366 nan 8.270 nan 0.000 0.437 177 A N 1.104 123.899 122.820 -0.042 0.000 1.930 177 A HA -0.079 4.241 4.320 0.000 0.000 0.217 177 A C 2.338 179.917 177.584 -0.008 0.000 1.175 177 A CA 1.573 53.599 52.037 -0.018 0.000 0.627 177 A CB -0.477 18.517 19.000 -0.011 0.000 0.815 177 A HN 0.398 nan 8.150 nan 0.000 0.443 178 A N -1.018 121.796 122.820 -0.010 0.000 1.898 178 A HA -0.054 4.266 4.320 0.000 0.000 0.216 178 A C 2.283 179.880 177.584 0.021 0.000 1.181 178 A CA 2.190 54.234 52.037 0.012 0.000 0.620 178 A CB -1.087 17.929 19.000 0.026 0.000 0.819 178 A HN 0.414 nan 8.150 nan 0.000 0.442 179 T N -0.057 114.500 114.554 0.006 0.000 2.857 179 T HA 0.163 4.513 4.350 0.000 0.000 0.266 179 T C 1.257 175.971 174.700 0.024 0.000 1.048 179 T CA 0.840 62.957 62.100 0.029 0.000 1.139 179 T CB -0.440 68.432 68.868 0.006 0.000 0.874 179 T HN 0.561 nan 8.240 nan 0.000 0.455 180 G N 0.000 108.804 108.800 0.007 0.000 5.446 180 G HA2 0.000 3.960 3.960 0.000 0.000 0.244 180 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 180 G CA 0.000 45.105 45.100 0.009 0.000 0.502 180 G HN 0.000 nan 8.290 nan 0.000 0.925