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 3etn_1_D DATA FIRST_RESID -4 DATA SEQUENCE LYFQGXIESI QELLQKEAQA VLNIPVTDAY EKAVELIVEQ IHRKKGKLVT DATA SEQUENCE SGXGKAGQIA XNIATTFCST GIPSVFLHPS EAQHGDLGIL QENDLLLLIS DATA SEQUENCE NSGKTREIVE LTQLAHNLNP GLKFIVITGN PDSPLASESD VCLSTGHPAE DATA SEQUENCE VCTLGXTPTT STTVXTVIGD ILVVQTXKRT EFTIEEYSKR HHGGYLGE 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 L HA 0.000 nan 4.340 nan 0.000 0.249 -4 L C 0.000 176.574 176.870 -0.494 0.000 1.165 -4 L CA 0.000 54.616 54.840 -0.374 0.000 0.813 -4 L CB 0.000 41.704 42.059 -0.591 0.000 0.961 -3 Y N -0.164 120.183 120.300 0.079 0.000 2.495 -3 Y HA 0.641 5.192 4.550 0.000 0.000 0.362 -3 Y C 0.115 176.076 175.900 0.100 0.000 0.956 -3 Y CA -2.126 56.019 58.100 0.074 0.000 1.127 -3 Y CB 0.573 39.054 38.460 0.035 0.000 1.173 -3 Y HN 0.344 nan 8.280 nan 0.000 0.639 -2 F N 2.654 122.658 119.950 0.091 0.000 2.608 -2 F HA 0.130 4.657 4.527 0.000 0.000 0.380 -2 F C 0.338 176.178 175.800 0.066 0.000 1.083 -2 F CA 0.209 58.245 58.000 0.061 0.000 1.266 -2 F CB 0.564 39.580 39.000 0.027 0.000 1.076 -2 F HN 0.319 nan 8.300 nan 0.000 0.574 -1 Q N 5.248 124.631 119.800 -0.695 0.000 2.333 -1 Q HA 0.480 4.821 4.340 0.000 0.000 0.265 -1 Q C 0.119 175.508 176.000 -1.018 0.000 0.989 -1 Q CA -0.758 54.685 55.803 -0.601 0.000 0.842 -1 Q CB 1.458 30.018 28.738 -0.296 0.000 1.262 -1 Q HN 0.959 nan 8.270 nan 0.000 0.451 3 E N 1.150 121.325 120.200 -0.040 0.000 2.072 3 E HA -0.151 4.200 4.350 0.000 0.000 0.191 3 E C 1.966 178.534 176.600 -0.054 0.000 0.985 3 E CA 1.856 58.229 56.400 -0.045 0.000 0.801 3 E CB -0.185 29.480 29.700 -0.058 0.000 0.750 3 E HN 0.342 nan 8.360 nan 0.000 0.452 4 S N -0.157 115.499 115.700 -0.073 0.000 2.359 4 S HA -0.148 4.322 4.470 0.000 0.000 0.224 4 S C 1.912 176.486 174.600 -0.044 0.000 1.035 4 S CA 1.108 59.268 58.200 -0.067 0.000 1.018 4 S CB -0.280 62.870 63.200 -0.082 0.000 0.876 4 S HN 0.211 nan 8.310 nan 0.000 0.448 5 I N 1.177 121.726 120.570 -0.036 0.000 2.252 5 I HA -0.155 4.015 4.170 0.000 0.000 0.245 5 I C 2.837 178.941 176.117 -0.021 0.000 1.102 5 I CA 0.986 62.271 61.300 -0.024 0.000 1.385 5 I CB -0.370 37.619 38.000 -0.018 0.000 1.064 5 I HN 0.327 nan 8.210 nan 0.000 0.414 6 Q N 0.452 120.239 119.800 -0.022 0.000 2.124 6 Q HA -0.271 4.069 4.340 0.000 0.000 0.202 6 Q C 2.045 178.034 176.000 -0.020 0.000 0.977 6 Q CA 1.600 57.392 55.803 -0.018 0.000 0.850 6 Q CB -0.273 28.455 28.738 -0.017 0.000 0.901 6 Q HN 0.576 nan 8.270 nan 0.000 0.429 7 E N 0.525 120.710 120.200 -0.025 0.000 2.077 7 E HA -0.153 4.197 4.350 0.000 0.000 0.193 7 E C 2.139 178.726 176.600 -0.021 0.000 0.989 7 E CA 0.508 56.893 56.400 -0.025 0.000 0.800 7 E CB -0.091 29.590 29.700 -0.031 0.000 0.746 7 E HN 0.260 nan 8.360 nan 0.000 0.452 8 L N 0.674 121.884 121.223 -0.022 0.000 2.042 8 L HA -0.211 4.130 4.340 0.000 0.000 0.210 8 L C 2.285 179.146 176.870 -0.015 0.000 1.076 8 L CA 1.072 55.901 54.840 -0.019 0.000 0.749 8 L CB -0.118 41.929 42.059 -0.019 0.000 0.893 8 L HN 0.255 nan 8.230 nan 0.000 0.432 9 L N -0.880 120.334 121.223 -0.015 0.000 2.046 9 L HA -0.258 4.083 4.340 0.000 0.000 0.208 9 L C 2.676 179.539 176.870 -0.012 0.000 1.077 9 L CA 1.407 56.239 54.840 -0.013 0.000 0.747 9 L CB -0.635 41.417 42.059 -0.012 0.000 0.896 9 L HN 0.380 nan 8.230 nan 0.000 0.432 10 Q N 0.088 119.880 119.800 -0.013 0.000 2.096 10 Q HA -0.241 4.099 4.340 0.000 0.000 0.204 10 Q C 2.264 178.257 176.000 -0.011 0.000 0.982 10 Q CA 1.599 57.395 55.803 -0.012 0.000 0.850 10 Q CB -0.075 28.655 28.738 -0.013 0.000 0.901 10 Q HN 0.467 nan 8.270 nan 0.000 0.422 11 K N 0.406 120.799 120.400 -0.012 0.000 2.025 11 K HA -0.132 4.188 4.320 0.000 0.000 0.207 11 K C 2.036 178.631 176.600 -0.009 0.000 1.049 11 K CA 1.052 57.333 56.287 -0.011 0.000 0.933 11 K CB 0.047 32.539 32.500 -0.013 0.000 0.714 11 K HN 0.203 nan 8.250 nan 0.000 0.438 12 E N 0.612 120.805 120.200 -0.011 0.000 2.047 12 E HA -0.168 4.182 4.350 0.000 0.000 0.191 12 E C 2.149 178.744 176.600 -0.008 0.000 0.987 12 E CA 1.079 57.473 56.400 -0.010 0.000 0.799 12 E CB -0.139 29.555 29.700 -0.011 0.000 0.752 12 E HN 0.294 nan 8.360 nan 0.000 0.449 13 A N 1.471 124.286 122.820 -0.009 0.000 1.883 13 A HA -0.280 4.040 4.320 0.000 0.000 0.217 13 A C 2.191 179.771 177.584 -0.006 0.000 1.186 13 A CA 2.010 54.041 52.037 -0.008 0.000 0.624 13 A CB -0.582 18.413 19.000 -0.009 0.000 0.822 13 A HN 0.146 nan 8.150 nan 0.000 0.444 14 Q N -0.281 119.516 119.800 -0.005 0.000 2.124 14 Q HA -0.049 4.292 4.340 0.000 0.000 0.202 14 Q C 2.046 178.047 176.000 0.002 0.000 0.977 14 Q CA 2.052 57.854 55.803 -0.002 0.000 0.850 14 Q CB -0.601 28.136 28.738 -0.002 0.000 0.901 14 Q HN 0.584 nan 8.270 nan 0.000 0.429 15 A N -0.683 122.138 122.820 0.001 0.000 1.908 15 A HA -0.164 4.157 4.320 0.000 0.000 0.218 15 A C 2.254 179.843 177.584 0.008 0.000 1.181 15 A CA 1.756 53.796 52.037 0.005 0.000 0.627 15 A CB -0.881 18.118 19.000 -0.001 0.000 0.818 15 A HN 0.280 nan 8.150 nan 0.000 0.445 16 V N 0.053 119.969 119.914 0.003 0.000 2.307 16 V HA -0.246 3.875 4.120 0.000 0.000 0.245 16 V C 2.535 178.629 176.094 -0.001 0.000 1.045 16 V CA 1.900 64.201 62.300 0.001 0.000 1.024 16 V CB -0.771 31.048 31.823 -0.006 0.000 0.651 16 V HN 0.577 nan 8.190 nan 0.000 0.449 17 L N 0.445 121.666 121.223 -0.003 0.000 2.127 17 L HA -0.172 4.168 4.340 0.000 0.000 0.211 17 L C 2.025 178.897 176.870 0.003 0.000 1.089 17 L CA 1.313 56.151 54.840 -0.004 0.000 0.757 17 L CB -0.602 41.454 42.059 -0.005 0.000 0.899 17 L HN 0.408 nan 8.230 nan 0.000 0.434 18 N N -0.137 118.570 118.700 0.011 0.000 2.461 18 N HA 0.121 4.862 4.740 0.000 0.000 0.188 18 N C 0.473 176.003 175.510 0.034 0.000 1.134 18 N CA 0.231 53.293 53.050 0.021 0.000 0.878 18 N CB -0.072 38.430 38.487 0.024 0.000 0.972 18 N HN 0.224 nan 8.380 nan 0.000 0.456 19 I N 3.196 123.788 120.570 0.035 0.000 2.828 19 I HA -0.046 4.124 4.170 0.000 0.000 0.292 19 I C -1.792 174.371 176.117 0.078 0.000 1.206 19 I CA -1.051 60.286 61.300 0.062 0.000 1.420 19 I CB 0.148 38.185 38.000 0.061 0.000 1.368 19 I HN -0.142 nan 8.210 nan 0.000 0.556 20 P HA 0.079 nan 4.420 nan 0.000 0.268 20 P C -0.766 176.642 177.300 0.180 0.000 1.204 20 P CA -0.025 63.139 63.100 0.107 0.000 0.768 20 P CB 0.692 32.445 31.700 0.088 0.000 0.842 21 V N 3.792 123.785 119.914 0.132 0.000 2.326 21 V HA 0.436 4.556 4.120 0.000 0.000 0.281 21 V C 0.709 176.891 176.094 0.146 0.000 1.015 21 V CA -0.219 62.176 62.300 0.158 0.000 0.823 21 V CB 1.043 32.875 31.823 0.016 0.000 1.009 21 V HN 0.796 nan 8.190 nan 0.000 0.436 22 T N -0.352 114.329 114.554 0.212 0.000 2.742 22 T HA 0.365 4.716 4.350 0.000 0.000 0.282 22 T C 0.630 175.412 174.700 0.138 0.000 1.025 22 T CA -0.059 62.114 62.100 0.122 0.000 1.020 22 T CB 1.777 70.686 68.868 0.068 0.000 1.317 22 T HN 0.522 nan 8.240 nan 0.000 0.538 23 D N -0.061 120.383 120.400 0.073 0.000 2.378 23 D HA 0.074 4.714 4.640 0.000 0.000 0.227 23 D C 1.909 178.232 176.300 0.038 0.000 1.012 23 D CA 0.821 54.859 54.000 0.062 0.000 0.905 23 D CB -0.686 40.134 40.800 0.033 0.000 0.895 23 D HN 0.679 nan 8.370 nan 0.000 0.532 24 A N 0.127 122.947 122.820 -0.000 0.000 1.940 24 A HA -0.218 4.102 4.320 0.000 0.000 0.219 24 A C 1.913 179.421 177.584 -0.128 0.000 1.176 24 A CA 1.162 53.142 52.037 -0.095 0.000 0.631 24 A CB -1.139 17.755 19.000 -0.176 0.000 0.814 24 A HN 0.291 nan 8.150 nan 0.000 0.446 25 Y N -0.425 119.881 120.300 0.009 0.000 2.128 25 Y HA -0.214 4.336 4.550 0.000 0.000 0.284 25 Y C 2.493 178.403 175.900 0.017 0.000 1.154 25 Y CA 1.916 60.026 58.100 0.017 0.000 1.149 25 Y CB -0.432 38.039 38.460 0.018 0.000 0.976 25 Y HN 0.521 nan 8.280 nan 0.000 0.505 26 E N 0.391 120.688 120.200 0.161 0.000 2.110 26 E HA -0.227 4.123 4.350 0.000 0.000 0.193 26 E C 1.915 178.546 176.600 0.052 0.000 0.988 26 E CA 1.484 57.940 56.400 0.093 0.000 0.804 26 E CB -0.015 29.726 29.700 0.068 0.000 0.745 26 E HN 0.409 nan 8.360 nan 0.000 0.458 27 K N -0.074 120.340 120.400 0.022 0.000 2.057 27 K HA -0.076 4.245 4.320 0.000 0.000 0.206 27 K C 2.167 178.759 176.600 -0.012 0.000 1.050 27 K CA 0.992 57.276 56.287 -0.006 0.000 0.935 27 K CB -0.106 32.376 32.500 -0.031 0.000 0.715 27 K HN 0.129 nan 8.250 nan 0.000 0.439 28 A N 1.062 123.870 122.820 -0.021 0.000 1.877 28 A HA -0.125 4.195 4.320 0.000 0.000 0.216 28 A C 2.374 179.973 177.584 0.025 0.000 1.186 28 A CA 1.446 53.473 52.037 -0.016 0.000 0.620 28 A CB -0.694 18.282 19.000 -0.040 0.000 0.822 28 A HN 0.067 nan 8.150 nan 0.000 0.443 29 V N 0.048 120.001 119.914 0.066 0.000 2.343 29 V HA -0.265 3.855 4.120 0.000 0.000 0.247 29 V C 2.387 178.508 176.094 0.045 0.000 1.051 29 V CA 2.243 64.591 62.300 0.080 0.000 1.036 29 V CB -0.881 31.006 31.823 0.106 0.000 0.654 29 V HN 0.628 nan 8.190 nan 0.000 0.451 30 E N -0.018 120.203 120.200 0.035 0.000 2.085 30 E HA -0.210 4.140 4.350 0.000 0.000 0.194 30 E C 2.261 178.870 176.600 0.015 0.000 0.994 30 E CA 1.330 57.745 56.400 0.025 0.000 0.801 30 E CB -0.195 29.516 29.700 0.018 0.000 0.743 30 E HN 0.497 nan 8.360 nan 0.000 0.453 31 L N 0.491 121.715 121.223 0.001 0.000 2.046 31 L HA -0.197 4.144 4.340 0.000 0.000 0.208 31 L C 2.416 179.275 176.870 -0.018 0.000 1.077 31 L CA 0.930 55.763 54.840 -0.011 0.000 0.747 31 L CB -0.313 41.731 42.059 -0.025 0.000 0.896 31 L HN 0.189 nan 8.230 nan 0.000 0.432 32 I N -1.073 119.480 120.570 -0.029 0.000 2.179 32 I HA -0.260 3.910 4.170 0.000 0.000 0.242 32 I C 2.442 178.548 176.117 -0.019 0.000 1.088 32 I CA 1.008 62.265 61.300 -0.071 0.000 1.357 32 I CB -0.286 37.640 38.000 -0.123 0.000 1.051 32 I HN -0.012 nan 8.210 nan 0.000 0.409 33 V N 0.800 120.727 119.914 0.021 0.000 2.287 33 V HA -0.305 3.815 4.120 0.000 0.000 0.248 33 V C 2.526 178.676 176.094 0.094 0.000 1.053 33 V CA 2.308 64.652 62.300 0.073 0.000 1.027 33 V CB -0.661 31.198 31.823 0.060 0.000 0.646 33 V HN 0.461 nan 8.190 nan 0.000 0.447 34 E N -0.061 120.169 120.200 0.050 0.000 2.031 34 E HA -0.227 4.123 4.350 0.000 0.000 0.193 34 E C 2.278 178.892 176.600 0.024 0.000 0.994 34 E CA 1.553 57.975 56.400 0.037 0.000 0.800 34 E CB -0.246 29.466 29.700 0.020 0.000 0.752 34 E HN 0.506 nan 8.360 nan 0.000 0.447 35 Q N -0.531 119.274 119.800 0.008 0.000 2.083 35 Q HA -0.042 4.298 4.340 0.000 0.000 0.198 35 Q C 2.296 178.295 176.000 -0.003 0.000 0.969 35 Q CA 1.134 56.935 55.803 -0.004 0.000 0.838 35 Q CB -0.069 28.659 28.738 -0.017 0.000 0.900 35 Q HN 0.363 nan 8.270 nan 0.000 0.436 36 I N -1.176 119.396 120.570 0.004 0.000 2.499 36 I HA -0.117 4.053 4.170 0.000 0.000 0.243 36 I C 2.329 178.484 176.117 0.062 0.000 1.085 36 I CA 0.917 62.223 61.300 0.011 0.000 1.422 36 I CB -0.601 37.384 38.000 -0.026 0.000 1.165 36 I HN 0.138 nan 8.210 nan 0.000 0.440 37 H N 0.817 119.883 119.070 -0.006 0.000 2.357 37 H HA 0.062 4.619 4.556 0.000 0.000 0.301 37 H C 2.324 177.663 175.328 0.018 0.000 1.082 37 H CA 1.800 57.859 56.048 0.018 0.000 1.342 37 H CB 0.236 30.018 29.762 0.032 0.000 1.389 37 H HN 0.045 nan 8.280 nan 0.000 0.511 38 R N -0.111 120.392 120.500 0.005 0.000 2.064 38 R HA 0.065 4.405 4.340 0.000 0.000 0.221 38 R C 1.986 178.258 176.300 -0.047 0.000 1.136 38 R CA 1.019 57.087 56.100 -0.053 0.000 0.980 38 R CB 0.088 30.392 30.300 0.008 0.000 0.876 38 R HN 0.217 nan 8.270 nan 0.000 0.437 39 K N 0.603 120.992 120.400 -0.019 0.000 2.459 39 K HA 0.031 4.351 4.320 0.000 0.000 0.193 39 K C -0.038 176.549 176.600 -0.021 0.000 1.030 39 K CA 0.190 56.466 56.287 -0.018 0.000 1.026 39 K CB 0.420 32.915 32.500 -0.009 0.000 0.809 39 K HN -0.051 nan 8.250 nan 0.000 0.504 40 K N -0.684 119.702 120.400 -0.023 0.000 3.230 40 K HA -0.128 4.193 4.320 0.000 0.000 0.285 40 K C 0.305 176.899 176.600 -0.011 0.000 1.196 40 K CA 0.910 57.186 56.287 -0.019 0.000 0.838 40 K CB -2.540 29.946 32.500 -0.025 0.000 1.262 40 K HN 0.456 nan 8.250 nan 0.000 0.492 41 G N 1.138 109.931 108.800 -0.012 0.000 2.611 41 G HA2 0.341 4.301 3.960 0.000 0.000 0.273 41 G HA3 0.341 4.301 3.960 0.000 0.000 0.273 41 G C 0.117 175.007 174.900 -0.017 0.000 1.305 41 G CA -0.131 44.961 45.100 -0.014 0.000 1.010 41 G HN 0.282 nan 8.290 nan 0.000 0.509 42 K N -1.645 118.741 120.400 -0.024 0.000 2.395 42 K HA 0.652 4.972 4.320 0.000 0.000 0.247 42 K C -1.503 175.064 176.600 -0.054 0.000 0.973 42 K CA -1.049 55.219 56.287 -0.032 0.000 0.828 42 K CB 2.094 34.584 32.500 -0.016 0.000 1.272 42 K HN 0.306 nan 8.250 nan 0.000 0.439 43 L N 2.253 123.425 121.223 -0.085 0.000 2.260 43 L HA 0.266 4.606 4.340 0.000 0.000 0.289 43 L C -1.269 175.568 176.870 -0.055 0.000 1.057 43 L CA -0.285 54.485 54.840 -0.116 0.000 0.811 43 L CB 1.343 43.241 42.059 -0.268 0.000 1.184 43 L HN 0.504 nan 8.230 nan 0.000 0.429 44 V N 4.593 124.483 119.914 -0.040 0.000 2.333 44 V HA 0.420 4.541 4.120 0.000 0.000 0.274 44 V C 0.497 176.577 176.094 -0.023 0.000 1.028 44 V CA -0.349 61.933 62.300 -0.031 0.000 0.851 44 V CB 1.100 32.894 31.823 -0.049 0.000 1.000 44 V HN 0.892 nan 8.190 nan 0.000 0.456 45 T N 1.876 116.442 114.554 0.021 0.000 2.934 45 T HA 0.765 5.115 4.350 0.000 0.000 0.283 45 T C -0.196 174.486 174.700 -0.030 0.000 1.005 45 T CA -0.571 61.573 62.100 0.075 0.000 1.041 45 T CB 1.870 70.864 68.868 0.211 0.000 1.042 45 T HN 0.624 nan 8.240 nan 0.000 0.505 46 S N -0.121 115.578 115.700 -0.001 0.000 2.552 46 S HA 0.801 5.271 4.470 0.000 0.000 0.272 46 S C -0.640 173.996 174.600 0.061 0.000 1.150 46 S CA -0.037 58.073 58.200 -0.150 0.000 0.849 46 S CB 1.192 64.219 63.200 -0.287 0.000 1.113 46 S HN 1.616 nan 8.310 nan 0.000 0.458 50 K N -0.201 120.211 120.400 0.020 0.000 2.097 50 K HA 0.042 4.362 4.320 0.000 0.000 0.206 50 K C 2.620 179.223 176.600 0.006 0.000 1.049 50 K CA 1.951 58.241 56.287 0.005 0.000 0.933 50 K CB -0.386 32.115 32.500 0.002 0.000 0.717 50 K HN 0.466 nan 8.250 nan 0.000 0.442 51 A N 0.759 123.590 122.820 0.019 0.000 1.940 51 A HA -0.115 4.205 4.320 0.000 0.000 0.219 51 A C 2.311 179.923 177.584 0.046 0.000 1.176 51 A CA 1.967 54.022 52.037 0.030 0.000 0.631 51 A CB -1.180 17.841 19.000 0.034 0.000 0.814 51 A HN 0.541 nan 8.150 nan 0.000 0.446 52 G N -1.018 107.817 108.800 0.059 0.000 2.432 52 G HA2 -0.212 3.748 3.960 0.000 0.000 0.219 52 G HA3 -0.212 3.748 3.960 0.000 0.000 0.219 52 G C 1.569 176.412 174.900 -0.095 0.000 1.135 52 G CA 1.006 46.167 45.100 0.102 0.000 0.767 52 G HN 0.654 nan 8.290 nan 0.000 0.550 53 Q N -0.436 119.302 119.800 -0.103 0.000 2.230 53 Q HA 0.049 4.389 4.340 0.000 0.000 0.202 53 Q C 2.501 178.436 176.000 -0.108 0.000 0.963 53 Q CA 0.434 56.141 55.803 -0.160 0.000 0.866 53 Q CB -0.029 28.652 28.738 -0.095 0.000 0.931 53 Q HN 0.383 nan 8.270 nan 0.000 0.452 54 I N 0.953 121.498 120.570 -0.042 0.000 2.202 54 I HA -0.119 4.051 4.170 0.000 0.000 0.242 54 I C 1.488 177.615 176.117 0.017 0.000 1.091 54 I CA 0.559 61.855 61.300 -0.007 0.000 1.368 54 I CB -1.695 36.315 38.000 0.017 0.000 1.058 54 I HN 0.064 nan 8.210 nan 0.000 0.410 58 I N 1.467 122.073 120.570 0.060 0.000 2.286 58 I HA 0.036 4.206 4.170 0.000 0.000 0.245 58 I C 2.531 178.773 176.117 0.208 0.000 1.104 58 I CA 1.392 62.756 61.300 0.108 0.000 1.397 58 I CB -0.317 37.788 38.000 0.176 0.000 1.072 58 I HN 0.395 nan 8.210 nan 0.000 0.417 59 A N 0.390 123.333 122.820 0.205 0.000 1.883 59 A HA -0.225 4.095 4.320 0.000 0.000 0.217 59 A C 2.393 180.070 177.584 0.156 0.000 1.186 59 A CA 2.558 54.724 52.037 0.215 0.000 0.624 59 A CB -1.144 17.969 19.000 0.189 0.000 0.822 59 A HN 0.366 nan 8.150 nan 0.000 0.444 60 T N -0.099 114.507 114.554 0.086 0.000 2.746 60 T HA -0.119 4.232 4.350 0.000 0.000 0.267 60 T C 2.007 176.719 174.700 0.019 0.000 1.039 60 T CA 1.987 64.111 62.100 0.039 0.000 1.142 60 T CB -0.543 68.336 68.868 0.017 0.000 0.866 60 T HN 0.613 nan 8.240 nan 0.000 0.444 61 T N 1.576 116.125 114.554 -0.008 0.000 2.788 61 T HA -0.020 4.330 4.350 0.000 0.000 0.268 61 T C 1.586 176.197 174.700 -0.148 0.000 1.044 61 T CA 0.917 62.960 62.100 -0.096 0.000 1.139 61 T CB -0.486 68.275 68.868 -0.179 0.000 0.867 61 T HN 0.246 nan 8.240 nan 0.000 0.454 62 F N 1.276 121.203 119.950 -0.038 0.000 2.102 62 F HA -0.084 4.443 4.527 0.000 0.000 0.298 62 F C 2.831 178.573 175.800 -0.096 0.000 1.105 62 F CA 0.093 58.052 58.000 -0.069 0.000 1.239 62 F CB -1.091 37.890 39.000 -0.033 0.000 0.991 62 F HN 0.191 nan 8.300 nan 0.000 0.474 63 C N -0.773 118.599 119.300 0.121 0.000 2.413 63 C HA -0.185 4.276 4.460 0.000 0.000 0.276 63 C C 2.912 177.879 174.990 -0.038 0.000 1.248 63 C CA 1.578 60.615 59.018 0.031 0.000 1.742 63 C CB -1.351 26.395 27.740 0.010 0.000 2.017 63 C HN 0.398 nan 8.230 nan 0.000 0.481 64 S N 0.042 115.710 115.700 -0.053 0.000 2.474 64 S HA -0.100 4.371 4.470 0.000 0.000 0.235 64 S C 1.514 176.091 174.600 -0.039 0.000 0.997 64 S CA 1.594 59.779 58.200 -0.025 0.000 0.949 64 S CB -0.333 62.906 63.200 0.066 0.000 0.766 64 S HN 0.906 nan 8.310 nan 0.000 0.517 65 T N -2.409 111.952 114.554 -0.322 0.000 3.252 65 T HA 0.543 4.893 4.350 0.000 0.000 0.286 65 T C 0.990 174.895 174.700 -1.324 0.000 1.013 65 T CA 0.279 61.757 62.100 -1.037 0.000 0.914 65 T CB 0.476 68.996 68.868 -0.580 0.000 1.131 65 T HN 0.388 nan 8.240 nan 0.000 0.529 66 G N 1.733 110.195 108.800 -0.564 0.000 2.132 66 G HA2 -0.155 3.805 3.960 0.000 0.000 0.234 66 G HA3 -0.155 3.805 3.960 0.000 0.000 0.234 66 G C -0.110 174.814 174.900 0.040 0.000 0.989 66 G CA -0.145 44.910 45.100 -0.073 0.000 0.676 66 G HN 0.568 nan 8.290 nan 0.000 0.522 67 I N 1.235 121.826 120.570 0.034 0.000 2.464 67 I HA 0.286 4.456 4.170 0.000 0.000 0.277 67 I C -2.335 173.814 176.117 0.053 0.000 1.040 67 I CA -2.704 58.639 61.300 0.071 0.000 1.153 67 I CB 1.323 39.393 38.000 0.117 0.000 1.274 67 I HN -0.183 nan 8.210 nan 0.000 0.469 68 P HA 0.132 nan 4.420 nan 0.000 0.264 68 P C -0.487 176.819 177.300 0.009 0.000 1.193 68 P CA 0.500 63.617 63.100 0.028 0.000 0.763 68 P CB 0.696 32.410 31.700 0.023 0.000 0.810 69 S N 1.056 116.777 115.700 0.034 0.000 2.533 69 S HA 0.607 5.077 4.470 0.000 0.000 0.271 69 S C -0.838 173.801 174.600 0.064 0.000 1.143 69 S CA -0.612 57.611 58.200 0.038 0.000 0.891 69 S CB 1.581 64.834 63.200 0.089 0.000 1.105 69 S HN 0.345 nan 8.310 nan 0.000 0.468 70 V N 0.273 120.227 119.914 0.066 0.000 2.841 70 V HA 0.803 4.923 4.120 0.000 0.000 0.310 70 V C -1.040 175.136 176.094 0.137 0.000 1.090 70 V CA -1.028 61.327 62.300 0.092 0.000 0.930 70 V CB 1.513 33.367 31.823 0.052 0.000 1.014 70 V HN 0.798 nan 8.190 nan 0.000 0.425 71 F N 5.311 125.280 119.950 0.031 0.000 2.420 71 F HA 0.734 5.261 4.527 0.000 0.000 0.352 71 F C -0.455 175.366 175.800 0.034 0.000 1.108 71 F CA -0.790 57.229 58.000 0.032 0.000 1.162 71 F CB 1.482 40.508 39.000 0.043 0.000 1.118 71 F HN 0.697 nan 8.300 nan 0.000 0.510 72 L N 7.532 128.390 121.223 -0.609 0.000 2.294 72 L HA 0.300 4.640 4.340 0.000 0.000 0.283 72 L C -0.675 175.674 176.870 -0.869 0.000 1.015 72 L CA -0.421 54.120 54.840 -0.498 0.000 0.831 72 L CB 0.245 42.139 42.059 -0.274 0.000 1.217 72 L HN 0.620 nan 8.230 nan 0.000 0.420 73 H N 7.256 125.936 119.070 -0.649 0.000 2.929 73 H HA 0.167 4.723 4.556 0.000 0.000 0.317 73 H C -1.930 173.260 175.328 -0.230 0.000 1.031 73 H CA -1.030 54.771 56.048 -0.411 0.000 1.466 73 H CB 1.533 31.302 29.762 0.012 0.000 1.482 73 H HN 0.540 nan 8.280 nan 0.000 0.561 74 P HA -0.070 nan 4.420 nan 0.000 0.222 74 P C 1.489 178.766 177.300 -0.038 0.000 1.153 74 P CA 0.565 63.515 63.100 -0.251 0.000 0.798 74 P CB 0.471 32.009 31.700 -0.270 0.000 0.796 75 S N -0.386 115.401 115.700 0.145 0.000 2.371 75 S HA -0.069 4.401 4.470 0.000 0.000 0.224 75 S C 1.826 176.610 174.600 0.306 0.000 1.029 75 S CA 0.883 59.243 58.200 0.267 0.000 0.978 75 S CB -0.535 62.870 63.200 0.341 0.000 0.833 75 S HN 0.082 nan 8.310 nan 0.000 0.466 76 E N 1.474 121.889 120.200 0.358 0.000 2.204 76 E HA -0.023 4.327 4.350 0.000 0.000 0.194 76 E C 2.192 178.889 176.600 0.161 0.000 0.989 76 E CA 0.862 57.387 56.400 0.208 0.000 0.824 76 E CB -0.500 29.269 29.700 0.115 0.000 0.756 76 E HN 0.511 nan 8.360 nan 0.000 0.477 77 A N 1.514 124.388 122.820 0.090 0.000 1.986 77 A HA -0.250 4.070 4.320 0.000 0.000 0.220 77 A C 1.987 179.572 177.584 0.002 0.000 1.171 77 A CA 1.499 53.544 52.037 0.014 0.000 0.640 77 A CB -0.511 18.462 19.000 -0.046 0.000 0.811 77 A HN 0.265 nan 8.150 nan 0.000 0.451 78 Q N -1.284 118.517 119.800 0.003 0.000 2.482 78 Q HA -0.018 4.322 4.340 0.000 0.000 0.209 78 Q C 0.324 176.116 176.000 -0.346 0.000 0.961 78 Q CA 0.550 56.266 55.803 -0.145 0.000 0.945 78 Q CB 0.038 28.678 28.738 -0.162 0.000 1.012 78 Q HN 0.816 nan 8.270 nan 0.000 0.515 79 H N -1.599 117.470 119.070 -0.001 0.000 2.581 79 H HA 0.262 4.819 4.556 0.000 0.000 0.275 79 H C 0.965 176.290 175.328 -0.005 0.000 1.126 79 H CA 0.687 56.733 56.048 -0.003 0.000 1.097 79 H CB 1.529 31.291 29.762 -0.001 0.000 1.626 79 H HN 0.415 nan 8.280 nan 0.000 0.565 80 G N 0.925 109.753 108.800 0.046 0.000 2.545 80 G HA2 -0.238 3.722 3.960 0.000 0.000 0.195 80 G HA3 -0.238 3.722 3.960 0.000 0.000 0.195 80 G C 0.811 175.721 174.900 0.017 0.000 1.009 80 G CA 0.076 45.191 45.100 0.025 0.000 0.703 80 G HN 0.246 nan 8.290 nan 0.000 0.479 81 D N 0.427 120.846 120.400 0.030 0.000 2.309 81 D HA 0.031 4.671 4.640 0.000 0.000 0.212 81 D C 2.390 178.684 176.300 -0.009 0.000 0.968 81 D CA 0.786 54.794 54.000 0.015 0.000 0.882 81 D CB -0.012 40.803 40.800 0.025 0.000 0.918 81 D HN 0.386 nan 8.370 nan 0.000 0.503 82 L N 0.504 121.716 121.223 -0.017 0.000 2.187 82 L HA -0.064 4.276 4.340 0.000 0.000 0.213 82 L C 2.101 178.955 176.870 -0.028 0.000 1.100 82 L CA 1.492 56.312 54.840 -0.033 0.000 0.765 82 L CB -0.595 41.441 42.059 -0.039 0.000 0.904 82 L HN 0.056 nan 8.230 nan 0.000 0.437 83 G N -0.870 107.919 108.800 -0.019 0.000 2.653 83 G HA2 -0.254 3.706 3.960 0.000 0.000 0.212 83 G HA3 -0.254 3.706 3.960 0.000 0.000 0.212 83 G C 1.456 176.347 174.900 -0.014 0.000 1.138 83 G CA 0.609 45.699 45.100 -0.016 0.000 0.782 83 G HN 0.438 nan 8.290 nan 0.000 0.535 84 I N 0.382 120.943 120.570 -0.015 0.000 2.614 84 I HA 0.119 4.289 4.170 0.000 0.000 0.258 84 I C 1.180 177.286 176.117 -0.017 0.000 1.189 84 I CA -0.324 60.968 61.300 -0.013 0.000 1.462 84 I CB -0.141 37.850 38.000 -0.014 0.000 1.092 84 I HN -0.023 nan 8.210 nan 0.000 0.442 85 L N 1.624 122.833 121.223 -0.023 0.000 2.453 85 L HA 0.122 4.463 4.340 0.000 0.000 0.272 85 L C 0.286 177.144 176.870 -0.019 0.000 1.182 85 L CA 0.439 55.264 54.840 -0.024 0.000 0.858 85 L CB 0.236 42.278 42.059 -0.029 0.000 1.120 85 L HN 0.256 nan 8.230 nan 0.000 0.474 86 Q N 1.583 121.373 119.800 -0.017 0.000 2.496 86 Q HA 0.321 4.662 4.340 0.000 0.000 0.286 86 Q C -0.870 175.121 176.000 -0.015 0.000 1.103 86 Q CA -0.968 54.826 55.803 -0.015 0.000 0.813 86 Q CB 2.251 30.981 28.738 -0.012 0.000 1.444 86 Q HN 0.485 nan 8.270 nan 0.000 0.443 87 E N 0.944 121.135 120.200 -0.015 0.000 2.442 87 E HA -0.131 4.219 4.350 0.000 0.000 0.262 87 E C -0.340 176.253 176.600 -0.012 0.000 1.004 87 E CA 0.410 56.801 56.400 -0.014 0.000 0.928 87 E CB 0.232 29.924 29.700 -0.014 0.000 0.937 87 E HN 0.578 nan 8.360 nan 0.000 0.446 88 N N 1.659 120.352 118.700 -0.011 0.000 2.936 88 N HA -0.173 4.567 4.740 0.000 0.000 0.236 88 N C -0.942 174.561 175.510 -0.011 0.000 0.930 88 N CA 1.190 54.234 53.050 -0.010 0.000 0.966 88 N CB -1.120 37.361 38.487 -0.010 0.000 1.090 88 N HN 0.512 nan 8.380 nan 0.000 0.592 89 D N 0.814 121.206 120.400 -0.012 0.000 2.361 89 D HA 0.387 5.027 4.640 0.000 0.000 0.239 89 D C 0.441 176.735 176.300 -0.010 0.000 1.200 89 D CA 0.128 54.119 54.000 -0.016 0.000 0.915 89 D CB 0.714 41.504 40.800 -0.018 0.000 1.170 89 D HN 0.166 nan 8.370 nan 0.000 0.444 90 L N 1.326 122.538 121.223 -0.018 0.000 2.436 90 L HA 0.370 4.710 4.340 0.000 0.000 0.268 90 L C -1.704 175.163 176.870 -0.004 0.000 0.974 90 L CA -0.688 54.147 54.840 -0.008 0.000 0.826 90 L CB 1.586 43.624 42.059 -0.034 0.000 1.291 90 L HN 0.141 nan 8.230 nan 0.000 0.406 91 L N 4.885 126.134 121.223 0.042 0.000 2.312 91 L HA 0.561 4.901 4.340 0.000 0.000 0.281 91 L C -0.743 176.174 176.870 0.078 0.000 1.070 91 L CA -0.083 54.785 54.840 0.047 0.000 0.805 91 L CB 1.463 43.555 42.059 0.056 0.000 1.174 91 L HN 0.614 nan 8.230 nan 0.000 0.434 92 L N 5.079 126.331 121.223 0.048 0.000 2.377 92 L HA 0.577 4.917 4.340 0.000 0.000 0.270 92 L C -1.322 175.592 176.870 0.075 0.000 0.991 92 L CA -0.074 54.812 54.840 0.077 0.000 0.851 92 L CB 0.949 43.047 42.059 0.064 0.000 1.218 92 L HN 0.389 nan 8.230 nan 0.000 0.420 93 L N 5.928 127.210 121.223 0.098 0.000 2.329 93 L HA 0.607 4.947 4.340 0.000 0.000 0.279 93 L C -0.586 176.328 176.870 0.074 0.000 1.014 93 L CA -0.647 54.222 54.840 0.049 0.000 0.814 93 L CB 1.947 44.000 42.059 -0.009 0.000 1.257 93 L HN 0.489 nan 8.230 nan 0.000 0.424 94 I N 2.022 122.628 120.570 0.060 0.000 2.389 94 I HA 0.370 4.540 4.170 0.000 0.000 0.288 94 I C -0.275 175.869 176.117 0.045 0.000 0.999 94 I CA -0.207 61.132 61.300 0.064 0.000 1.129 94 I CB 1.923 39.969 38.000 0.077 0.000 1.288 94 I HN 0.508 nan 8.210 nan 0.000 0.444 95 S N 4.493 120.220 115.700 0.044 0.000 2.737 95 S HA 0.222 4.692 4.470 0.000 0.000 0.269 95 S C 0.403 175.027 174.600 0.041 0.000 1.150 95 S CA -0.639 57.581 58.200 0.034 0.000 1.077 95 S CB 0.859 64.075 63.200 0.027 0.000 1.075 95 S HN 0.680 nan 8.310 nan 0.000 0.476 96 N N 3.330 122.052 118.700 0.035 0.000 2.043 96 N HA -0.153 4.588 4.740 0.000 0.000 0.193 96 N C 1.986 177.529 175.510 0.055 0.000 1.037 96 N CA 2.550 55.623 53.050 0.038 0.000 0.851 96 N CB -0.216 38.282 38.487 0.017 0.000 1.027 96 N HN 0.699 nan 8.380 nan 0.000 0.422 97 S N -1.559 114.169 115.700 0.047 0.000 2.423 97 S HA 0.081 4.551 4.470 0.000 0.000 0.231 97 S C 1.623 176.252 174.600 0.047 0.000 1.014 97 S CA 1.141 59.372 58.200 0.052 0.000 0.965 97 S CB -0.660 62.563 63.200 0.038 0.000 0.785 97 S HN 0.616 nan 8.310 nan 0.000 0.495 98 G N 2.125 110.950 108.800 0.043 0.000 2.148 98 G HA2 -0.300 3.661 3.960 0.000 0.000 0.254 98 G HA3 -0.300 3.661 3.960 0.000 0.000 0.254 98 G C 0.337 175.256 174.900 0.032 0.000 0.981 98 G CA 0.565 45.691 45.100 0.044 0.000 0.670 98 G HN 0.867 nan 8.290 nan 0.000 0.528 99 K N -0.796 119.617 120.400 0.022 0.000 2.665 99 K HA 0.293 4.613 4.320 0.000 0.000 0.194 99 K C 0.116 176.718 176.600 0.003 0.000 1.135 99 K CA -0.103 56.191 56.287 0.011 0.000 1.089 99 K CB 0.155 32.663 32.500 0.013 0.000 0.817 99 K HN 0.112 nan 8.250 nan 0.000 0.506 100 T N 2.430 116.985 114.554 0.001 0.000 2.822 100 T HA -0.048 4.302 4.350 0.000 0.000 0.288 100 T C 1.144 175.834 174.700 -0.017 0.000 0.991 100 T CA 0.206 62.303 62.100 -0.005 0.000 1.176 100 T CB 1.088 69.951 68.868 -0.009 0.000 0.951 100 T HN 0.358 nan 8.240 nan 0.000 0.526 101 R N 2.628 123.123 120.500 -0.008 0.000 2.112 101 R HA -0.212 4.128 4.340 0.000 0.000 0.242 101 R C 1.731 178.016 176.300 -0.024 0.000 1.137 101 R CA 2.099 58.193 56.100 -0.011 0.000 0.944 101 R CB -0.083 30.218 30.300 0.002 0.000 0.857 101 R HN 0.600 nan 8.270 nan 0.000 0.435 102 E N 0.053 120.239 120.200 -0.024 0.000 2.268 102 E HA -0.092 4.258 4.350 0.000 0.000 0.195 102 E C 1.747 178.299 176.600 -0.079 0.000 0.995 102 E CA 0.769 57.146 56.400 -0.038 0.000 0.836 102 E CB 0.046 29.727 29.700 -0.033 0.000 0.763 102 E HN 0.388 nan 8.360 nan 0.000 0.491 103 I N -0.178 120.340 120.570 -0.086 0.000 2.480 103 I HA -0.122 4.048 4.170 0.000 0.000 0.251 103 I C 1.984 178.015 176.117 -0.145 0.000 1.124 103 I CA 0.649 61.873 61.300 -0.126 0.000 1.444 103 I CB -0.620 37.316 38.000 -0.106 0.000 1.098 103 I HN 0.018 nan 8.210 nan 0.000 0.428 104 V N 1.145 120.999 119.914 -0.100 0.000 2.295 104 V HA -0.243 3.877 4.120 0.000 0.000 0.246 104 V C 2.416 178.454 176.094 -0.092 0.000 1.049 104 V CA 1.648 63.892 62.300 -0.094 0.000 1.024 104 V CB -0.629 31.163 31.823 -0.051 0.000 0.648 104 V HN 0.402 nan 8.190 nan 0.000 0.447 105 E N -0.198 119.958 120.200 -0.072 0.000 2.085 105 E HA -0.270 4.080 4.350 0.000 0.000 0.194 105 E C 2.124 178.675 176.600 -0.082 0.000 0.994 105 E CA 1.491 57.853 56.400 -0.064 0.000 0.801 105 E CB -0.256 29.417 29.700 -0.046 0.000 0.743 105 E HN 0.428 nan 8.360 nan 0.000 0.453 106 L N 1.159 122.317 121.223 -0.110 0.000 2.046 106 L HA -0.171 4.169 4.340 0.000 0.000 0.208 106 L C 2.527 179.308 176.870 -0.148 0.000 1.077 106 L CA 2.423 57.185 54.840 -0.129 0.000 0.747 106 L CB -0.968 40.994 42.059 -0.163 0.000 0.896 106 L HN 0.212 nan 8.230 nan 0.000 0.432 107 T N -3.454 110.975 114.554 -0.207 0.000 2.746 107 T HA -0.233 4.117 4.350 0.000 0.000 0.267 107 T C 1.808 176.449 174.700 -0.098 0.000 1.039 107 T CA 1.534 63.483 62.100 -0.253 0.000 1.142 107 T CB -0.563 68.041 68.868 -0.441 0.000 0.866 107 T HN 0.527 nan 8.240 nan 0.000 0.444 108 Q N 0.676 120.433 119.800 -0.072 0.000 2.050 108 Q HA 0.067 4.408 4.340 0.000 0.000 0.202 108 Q C 2.516 178.526 176.000 0.017 0.000 0.980 108 Q CA 1.475 57.271 55.803 -0.011 0.000 0.840 108 Q CB -0.419 28.304 28.738 -0.025 0.000 0.898 108 Q HN 0.490 nan 8.270 nan 0.000 0.424 109 L N -0.030 121.179 121.223 -0.023 0.000 2.017 109 L HA -0.183 4.157 4.340 0.000 0.000 0.208 109 L C 2.502 179.361 176.870 -0.018 0.000 1.073 109 L CA 0.983 55.807 54.840 -0.026 0.000 0.745 109 L CB -0.611 41.418 42.059 -0.049 0.000 0.894 109 L HN 0.251 nan 8.230 nan 0.000 0.432 110 A N -0.695 122.110 122.820 -0.025 0.000 1.902 110 A HA -0.302 4.018 4.320 0.000 0.000 0.217 110 A C 2.079 179.676 177.584 0.021 0.000 1.181 110 A CA 1.943 53.968 52.037 -0.019 0.000 0.623 110 A CB -0.840 18.134 19.000 -0.042 0.000 0.818 110 A HN 0.509 nan 8.150 nan 0.000 0.443 111 H N 0.424 119.473 119.070 -0.036 0.000 2.387 111 H HA -0.078 4.478 4.556 0.001 0.000 0.299 111 H C 1.886 177.206 175.328 -0.012 0.000 1.090 111 H CA 1.949 57.991 56.048 -0.011 0.000 1.332 111 H CB -0.055 29.708 29.762 0.001 0.000 1.386 111 H HN 0.426 nan 8.280 nan 0.000 0.516 112 N N 0.018 118.714 118.700 -0.007 0.000 2.188 112 N HA -0.123 4.617 4.740 0.000 0.000 0.184 112 N C 1.923 177.384 175.510 -0.081 0.000 1.018 112 N CA 0.998 54.015 53.050 -0.054 0.000 0.858 112 N CB -0.410 38.071 38.487 -0.010 0.000 0.989 112 N HN 0.330 nan 8.380 nan 0.000 0.426 113 L N 0.226 121.410 121.223 -0.064 0.000 2.044 113 L HA 0.062 4.403 4.340 0.000 0.000 0.205 113 L C 0.135 176.959 176.870 -0.077 0.000 1.075 113 L CA 1.469 56.273 54.840 -0.060 0.000 0.747 113 L CB -0.173 41.860 42.059 -0.045 0.000 0.903 113 L HN 0.083 nan 8.230 nan 0.000 0.435 114 N N -1.188 117.455 118.700 -0.094 0.000 2.653 114 N HA 0.247 4.987 4.740 0.000 0.000 0.261 114 N C -2.374 173.047 175.510 -0.148 0.000 1.216 114 N CA -1.791 51.201 53.050 -0.097 0.000 0.784 114 N CB 1.216 39.673 38.487 -0.050 0.000 1.327 114 N HN -0.108 nan 8.380 nan 0.000 0.539 115 P HA 0.052 nan 4.420 nan 0.000 0.228 115 P C 1.129 178.381 177.300 -0.081 0.000 1.151 115 P CA 0.682 63.509 63.100 -0.455 0.000 0.770 115 P CB 0.157 31.568 31.700 -0.482 0.000 0.786 116 G N -0.370 108.407 108.800 -0.038 0.000 2.712 116 G HA2 -0.007 3.954 3.960 0.000 0.000 0.212 116 G HA3 -0.007 3.954 3.960 0.000 0.000 0.212 116 G C 0.603 175.529 174.900 0.042 0.000 1.142 116 G CA -0.191 44.916 45.100 0.012 0.000 0.789 116 G HN 0.220 nan 8.290 nan 0.000 0.535 117 L N 1.040 122.294 121.223 0.052 0.000 2.499 117 L HA 0.170 4.510 4.340 0.000 0.000 0.273 117 L C 0.447 177.396 176.870 0.131 0.000 1.195 117 L CA 0.298 55.182 54.840 0.075 0.000 0.882 117 L CB 0.644 42.743 42.059 0.068 0.000 1.133 117 L HN 0.071 nan 8.230 nan 0.000 0.483 118 K N 3.445 123.908 120.400 0.105 0.000 2.139 118 K HA 0.683 5.004 4.320 0.000 0.000 0.243 118 K C -0.885 175.838 176.600 0.205 0.000 0.983 118 K CA -0.571 55.780 56.287 0.107 0.000 0.890 118 K CB 1.852 34.363 32.500 0.019 0.000 1.090 118 K HN 0.394 nan 8.250 nan 0.000 0.445 119 F N -0.954 118.985 119.950 -0.018 0.000 2.591 119 F HA 0.569 5.097 4.527 0.000 0.000 0.309 119 F C -1.234 174.547 175.800 -0.031 0.000 1.098 119 F CA -1.205 56.780 58.000 -0.026 0.000 0.937 119 F CB 0.765 39.750 39.000 -0.025 0.000 1.250 119 F HN 0.233 nan 8.300 nan 0.000 0.447 120 I N 3.935 124.571 120.570 0.108 0.000 2.359 120 I HA 0.525 4.696 4.170 0.000 0.000 0.294 120 I C -0.772 175.439 176.117 0.155 0.000 0.987 120 I CA -1.205 60.106 61.300 0.018 0.000 1.225 120 I CB 1.787 39.792 38.000 0.008 0.000 1.366 120 I HN 0.503 nan 8.210 nan 0.000 0.466 121 V N 7.454 127.425 119.914 0.096 0.000 2.459 121 V HA 0.445 4.565 4.120 0.000 0.000 0.295 121 V C -0.002 176.126 176.094 0.057 0.000 1.029 121 V CA -0.533 61.856 62.300 0.149 0.000 0.874 121 V CB 2.026 33.967 31.823 0.196 0.000 0.985 121 V HN 0.462 nan 8.190 nan 0.000 0.438 122 I N 4.107 124.717 120.570 0.066 0.000 2.339 122 I HA 0.571 4.741 4.170 0.000 0.000 0.290 122 I C 0.072 176.221 176.117 0.053 0.000 0.994 122 I CA 0.145 61.473 61.300 0.046 0.000 1.191 122 I CB 1.804 39.840 38.000 0.060 0.000 1.343 122 I HN 0.652 nan 8.210 nan 0.000 0.458 123 T N 2.821 117.403 114.554 0.046 0.000 2.853 123 T HA 0.431 4.782 4.350 0.000 0.000 0.311 123 T C 0.686 175.425 174.700 0.065 0.000 1.307 123 T CA -0.291 61.842 62.100 0.055 0.000 1.019 123 T CB 1.663 70.564 68.868 0.056 0.000 1.264 123 T HN 0.693 nan 8.240 nan 0.000 0.497 124 G N 1.838 110.689 108.800 0.085 0.000 2.880 124 G HA2 0.125 4.085 3.960 0.000 0.000 0.209 124 G HA3 0.125 4.085 3.960 0.000 0.000 0.209 124 G C 0.445 175.456 174.900 0.184 0.000 1.157 124 G CA -0.037 45.153 45.100 0.151 0.000 0.779 124 G HN 0.594 nan 8.290 nan 0.000 0.539 125 N N 0.088 118.850 118.700 0.103 0.000 2.716 125 N HA 0.276 5.017 4.740 0.000 0.000 0.253 125 N C -2.002 173.526 175.510 0.031 0.000 1.170 125 N CA -2.052 51.032 53.050 0.056 0.000 0.807 125 N CB 2.200 40.717 38.487 0.051 0.000 1.183 125 N HN -0.140 nan 8.380 nan 0.000 0.524 126 P HA 0.034 nan 4.420 nan 0.000 0.234 126 P C -0.192 177.106 177.300 -0.003 0.000 1.167 126 P CA 0.746 63.849 63.100 0.004 0.000 0.763 126 P CB 0.531 32.230 31.700 -0.003 0.000 0.835 127 D N -0.456 119.941 120.400 -0.004 0.000 2.339 127 D HA 0.016 4.656 4.640 0.000 0.000 0.217 127 D C 1.038 177.338 176.300 0.001 0.000 1.050 127 D CA 0.332 54.328 54.000 -0.007 0.000 0.856 127 D CB 0.179 40.971 40.800 -0.014 0.000 0.922 127 D HN 0.269 nan 8.370 nan 0.000 0.518 128 S N 0.673 116.380 115.700 0.011 0.000 2.624 128 S HA 0.196 4.667 4.470 0.000 0.000 0.263 128 S C -1.522 173.093 174.600 0.023 0.000 1.287 128 S CA -0.971 57.240 58.200 0.019 0.000 0.990 128 S CB 1.560 64.778 63.200 0.030 0.000 0.950 128 S HN -0.185 nan 8.310 nan 0.000 0.561 129 P HA -0.075 nan 4.420 nan 0.000 0.215 129 P C 1.644 178.984 177.300 0.067 0.000 1.157 129 P CA 1.065 64.185 63.100 0.032 0.000 0.868 129 P CB -0.168 31.546 31.700 0.023 0.000 0.788 130 L N -0.692 120.582 121.223 0.085 0.000 2.046 130 L HA -0.174 4.166 4.340 0.000 0.000 0.208 130 L C 2.725 179.705 176.870 0.184 0.000 1.077 130 L CA 1.700 56.644 54.840 0.173 0.000 0.747 130 L CB -1.215 40.926 42.059 0.137 0.000 0.896 130 L HN -0.058 nan 8.230 nan 0.000 0.432 131 A N -0.729 122.144 122.820 0.088 0.000 1.877 131 A HA -0.209 4.112 4.320 0.000 0.000 0.216 131 A C 2.489 180.063 177.584 -0.017 0.000 1.186 131 A CA 2.208 54.263 52.037 0.030 0.000 0.620 131 A CB -0.659 18.350 19.000 0.015 0.000 0.822 131 A HN 0.388 nan 8.150 nan 0.000 0.443 132 S N -0.803 114.895 115.700 -0.002 0.000 2.383 132 S HA 0.013 4.483 4.470 0.000 0.000 0.227 132 S C 2.147 176.721 174.600 -0.044 0.000 1.026 132 S CA 1.491 59.676 58.200 -0.025 0.000 0.981 132 S CB -0.351 62.843 63.200 -0.010 0.000 0.818 132 S HN 0.867 nan 8.310 nan 0.000 0.472 133 E N 1.583 121.784 120.200 0.001 0.000 2.358 133 E HA 0.087 4.437 4.350 0.000 0.000 0.195 133 E C 1.138 177.593 176.600 -0.241 0.000 1.010 133 E CA 0.697 57.101 56.400 0.006 0.000 0.856 133 E CB -0.608 29.208 29.700 0.193 0.000 0.795 133 E HN 0.648 nan 8.360 nan 0.000 0.504 134 S N 0.358 115.790 115.700 -0.447 0.000 2.584 134 S HA 0.074 4.545 4.470 0.000 0.000 0.270 134 S C 0.459 174.671 174.600 -0.648 0.000 1.346 134 S CA 0.018 57.565 58.200 -1.089 0.000 1.018 134 S CB 1.215 64.026 63.200 -0.647 0.000 0.899 134 S HN 0.338 nan 8.310 nan 0.000 0.542 135 D N 0.169 120.174 120.400 -0.658 0.000 2.194 135 D HA 0.068 4.708 4.640 0.000 0.000 0.204 135 D C 0.023 176.181 176.300 -0.237 0.000 0.964 135 D CA 1.098 54.902 54.000 -0.327 0.000 0.846 135 D CB 0.162 40.820 40.800 -0.238 0.000 0.962 135 D HN 0.343 nan 8.370 nan 0.000 0.490 136 V N 0.602 120.362 119.914 -0.256 0.000 2.777 136 V HA 0.168 4.289 4.120 0.000 0.000 0.306 136 V C -0.740 175.250 176.094 -0.173 0.000 1.112 136 V CA -1.061 61.132 62.300 -0.179 0.000 0.917 136 V CB 2.543 34.282 31.823 -0.140 0.000 1.018 136 V HN 0.114 nan 8.190 nan 0.000 0.426 137 C N 6.766 125.979 119.300 -0.145 0.000 2.298 137 C HA 0.773 5.234 4.460 0.000 0.000 0.323 137 C C -0.439 174.469 174.990 -0.137 0.000 1.284 137 C CA -0.406 58.545 59.018 -0.111 0.000 1.577 137 C CB -0.433 27.258 27.740 -0.082 0.000 2.249 137 C HN 0.849 nan 8.230 nan 0.000 0.497 138 L N 6.252 127.393 121.223 -0.136 0.000 2.298 138 L HA 0.402 4.742 4.340 0.000 0.000 0.284 138 L C 0.362 177.195 176.870 -0.061 0.000 1.013 138 L CA 0.090 54.816 54.840 -0.189 0.000 0.824 138 L CB 1.564 43.462 42.059 -0.268 0.000 1.221 138 L HN 0.651 nan 8.230 nan 0.000 0.418 139 S N 0.067 115.751 115.700 -0.027 0.000 2.562 139 S HA 0.146 4.617 4.470 0.000 0.000 0.275 139 S C 1.233 175.872 174.600 0.065 0.000 1.281 139 S CA -0.474 57.743 58.200 0.029 0.000 1.045 139 S CB 1.573 64.793 63.200 0.033 0.000 0.962 139 S HN 0.791 nan 8.310 nan 0.000 0.503 140 T N -0.441 114.156 114.554 0.072 0.000 3.055 140 T HA 0.209 4.559 4.350 0.000 0.000 0.265 140 T C 1.561 176.308 174.700 0.080 0.000 1.111 140 T CA 0.692 62.836 62.100 0.074 0.000 1.118 140 T CB -0.446 68.453 68.868 0.052 0.000 0.909 140 T HN 1.191 nan 8.240 nan 0.000 0.501 141 G N 1.325 110.182 108.800 0.095 0.000 2.205 141 G HA2 -0.358 3.602 3.960 0.000 0.000 0.261 141 G HA3 -0.358 3.602 3.960 0.000 0.000 0.261 141 G C 0.313 175.315 174.900 0.170 0.000 0.980 141 G CA 0.599 45.761 45.100 0.103 0.000 0.632 141 G HN 1.120 nan 8.290 nan 0.000 0.533 142 H N -0.003 119.079 119.070 0.020 0.000 2.750 142 H HA -0.119 4.437 4.556 0.000 0.000 0.327 142 H C -1.676 173.660 175.328 0.013 0.000 1.199 142 H CA 1.185 57.242 56.048 0.016 0.000 1.149 142 H CB -1.309 28.461 29.762 0.013 0.000 1.543 142 H HN 0.632 nan 8.280 nan 0.000 0.427 143 P HA 0.306 nan 4.420 nan 0.000 0.269 143 P C -0.207 177.044 177.300 -0.082 0.000 1.215 143 P CA 0.129 63.216 63.100 -0.022 0.000 0.780 143 P CB 0.631 32.318 31.700 -0.023 0.000 0.898 144 A N 2.813 125.621 122.820 -0.020 0.000 2.477 144 A HA 0.109 4.429 4.320 0.000 0.000 0.246 144 A C 0.676 178.234 177.584 -0.043 0.000 1.078 144 A CA -0.272 51.750 52.037 -0.026 0.000 0.770 144 A CB -0.267 18.737 19.000 0.006 0.000 1.011 144 A HN 0.512 nan 8.150 nan 0.000 0.494 145 E N 1.345 121.514 120.200 -0.051 0.000 2.398 145 E HA 0.116 4.467 4.350 0.000 0.000 0.263 145 E C 1.288 177.874 176.600 -0.025 0.000 1.046 145 E CA 0.240 56.615 56.400 -0.041 0.000 0.908 145 E CB 0.890 30.566 29.700 -0.040 0.000 0.963 145 E HN 0.650 nan 8.360 nan 0.000 0.431 146 V N -0.703 119.198 119.914 -0.022 0.000 3.541 146 V HA -0.002 4.118 4.120 0.000 0.000 0.267 146 V C 1.267 177.352 176.094 -0.015 0.000 1.213 146 V CA -0.450 61.840 62.300 -0.017 0.000 1.149 146 V CB -0.700 31.113 31.823 -0.017 0.000 0.822 146 V HN 0.645 nan 8.190 nan 0.000 0.462 147 C N 3.431 122.723 119.300 -0.014 0.000 2.494 147 C HA 0.059 4.520 4.460 0.000 0.000 0.399 147 C C 2.576 177.561 174.990 -0.008 0.000 1.388 147 C CA 1.289 60.301 59.018 -0.010 0.000 1.657 147 C CB 0.227 27.961 27.740 -0.010 0.000 2.585 147 C HN 0.827 nan 8.230 nan 0.000 0.601 148 T N 2.967 117.517 114.554 -0.006 0.000 2.962 148 T HA -0.102 4.249 4.350 0.000 0.000 0.270 148 T C 1.188 175.887 174.700 -0.002 0.000 1.088 148 T CA 1.502 63.599 62.100 -0.005 0.000 1.127 148 T CB -0.254 68.612 68.868 -0.003 0.000 0.883 148 T HN 0.764 nan 8.240 nan 0.000 0.493 149 L N 0.544 121.766 121.223 -0.001 0.000 2.607 149 L HA 0.432 4.772 4.340 0.000 0.000 0.228 149 L C 1.531 178.402 176.870 0.001 0.000 1.123 149 L CA -0.061 54.780 54.840 0.002 0.000 0.890 149 L CB -0.893 41.167 42.059 0.003 0.000 1.103 149 L HN 0.603 nan 8.230 nan 0.000 0.468 153 P HA 0.229 nan 4.420 nan 0.000 0.265 153 P C 0.332 177.621 177.300 -0.017 0.000 1.222 153 P CA 0.115 63.203 63.100 -0.019 0.000 0.767 153 P CB 0.623 32.316 31.700 -0.012 0.000 0.801 154 T N -0.718 113.822 114.554 -0.023 0.000 3.444 154 T HA 0.006 4.357 4.350 0.000 0.000 0.171 154 T C 1.570 176.258 174.700 -0.021 0.000 0.918 154 T CA 0.412 62.501 62.100 -0.019 0.000 0.974 154 T CB -0.984 67.874 68.868 -0.018 0.000 1.239 154 T HN 0.166 nan 8.240 nan 0.000 0.300 155 T N 3.575 118.113 114.554 -0.026 0.000 2.699 155 T HA -0.157 4.193 4.350 0.000 0.000 0.268 155 T C 2.382 177.065 174.700 -0.029 0.000 1.036 155 T CA 2.315 64.399 62.100 -0.026 0.000 1.147 155 T CB -0.874 67.975 68.868 -0.032 0.000 0.862 155 T HN 0.704 nan 8.240 nan 0.000 0.446 156 S N 2.249 117.922 115.700 -0.044 0.000 2.356 156 S HA -0.182 4.288 4.470 0.000 0.000 0.223 156 S C 2.320 176.910 174.600 -0.016 0.000 1.032 156 S CA 1.743 59.917 58.200 -0.043 0.000 1.005 156 S CB -1.392 61.767 63.200 -0.067 0.000 0.867 156 S HN 0.734 nan 8.310 nan 0.000 0.449 157 T N -0.904 113.643 114.554 -0.013 0.000 2.951 157 T HA -0.015 4.335 4.350 0.000 0.000 0.268 157 T C 1.827 176.527 174.700 0.001 0.000 1.073 157 T CA 1.484 63.583 62.100 -0.002 0.000 1.134 157 T CB -1.179 67.687 68.868 -0.004 0.000 0.884 157 T HN 0.430 nan 8.240 nan 0.000 0.479 158 T N 1.979 116.531 114.554 -0.003 0.000 2.777 158 T HA 0.070 4.420 4.350 0.000 0.000 0.266 158 T C 1.274 175.977 174.700 0.005 0.000 1.040 158 T CA 0.466 62.565 62.100 -0.002 0.000 1.141 158 T CB -0.451 68.413 68.868 -0.006 0.000 0.868 158 T HN 0.243 nan 8.240 nan 0.000 0.444 162 V N 2.429 122.352 119.914 0.014 0.000 2.358 162 V HA 0.017 4.138 4.120 0.000 0.000 0.246 162 V C 2.408 178.517 176.094 0.026 0.000 1.047 162 V CA 2.022 64.326 62.300 0.007 0.000 1.035 162 V CB -0.553 31.271 31.823 0.001 0.000 0.658 162 V HN 0.536 nan 8.190 nan 0.000 0.452 163 I N 0.859 121.473 120.570 0.074 0.000 2.208 163 I HA -0.212 3.959 4.170 0.000 0.000 0.245 163 I C 2.627 178.828 176.117 0.139 0.000 1.097 163 I CA 1.776 63.171 61.300 0.158 0.000 1.363 163 I CB -1.027 37.087 38.000 0.191 0.000 1.051 163 I HN 0.423 nan 8.210 nan 0.000 0.413 164 G N 0.732 109.583 108.800 0.085 0.000 2.476 164 G HA2 -0.285 3.675 3.960 0.000 0.000 0.218 164 G HA3 -0.285 3.675 3.960 0.000 0.000 0.218 164 G C 1.236 176.109 174.900 -0.046 0.000 1.164 164 G CA 1.210 46.337 45.100 0.046 0.000 0.768 164 G HN 0.300 nan 8.290 nan 0.000 0.560 165 D N 0.599 120.969 120.400 -0.050 0.000 2.123 165 D HA -0.091 4.550 4.640 0.000 0.000 0.196 165 D C 2.536 178.785 176.300 -0.085 0.000 0.992 165 D CA 0.562 54.509 54.000 -0.089 0.000 0.833 165 D CB -0.285 40.478 40.800 -0.061 0.000 0.954 165 D HN 0.393 nan 8.370 nan 0.000 0.455 166 I N 0.480 121.023 120.570 -0.045 0.000 2.163 166 I HA -0.260 3.910 4.170 0.000 0.000 0.243 166 I C 2.434 178.558 176.117 0.013 0.000 1.085 166 I CA 0.788 62.053 61.300 -0.058 0.000 1.347 166 I CB -0.192 37.724 38.000 -0.140 0.000 1.044 166 I HN -0.010 nan 8.210 nan 0.000 0.408 167 L N -0.226 121.062 121.223 0.108 0.000 2.046 167 L HA -0.213 4.127 4.340 0.000 0.000 0.208 167 L C 2.581 179.513 176.870 0.104 0.000 1.077 167 L CA 1.066 56.033 54.840 0.211 0.000 0.747 167 L CB -0.592 41.680 42.059 0.355 0.000 0.896 167 L HN 0.098 nan 8.230 nan 0.000 0.432 168 V N -0.757 119.013 119.914 -0.241 0.000 2.295 168 V HA -0.246 3.875 4.120 0.000 0.000 0.246 168 V C 2.385 178.375 176.094 -0.172 0.000 1.049 168 V CA 1.591 63.603 62.300 -0.479 0.000 1.024 168 V CB -0.191 31.242 31.823 -0.650 0.000 0.648 168 V HN 0.190 nan 8.190 nan 0.000 0.447 169 V N -0.500 119.345 119.914 -0.116 0.000 2.307 169 V HA -0.229 3.891 4.120 0.000 0.000 0.245 169 V C 2.554 178.633 176.094 -0.024 0.000 1.045 169 V CA 1.684 63.944 62.300 -0.066 0.000 1.024 169 V CB -0.674 31.111 31.823 -0.063 0.000 0.651 169 V HN 0.516 nan 8.190 nan 0.000 0.449 170 Q N -0.089 119.710 119.800 -0.003 0.000 2.167 170 Q HA -0.047 4.293 4.340 0.000 0.000 0.202 170 Q C 1.427 177.452 176.000 0.043 0.000 0.970 170 Q CA 0.941 56.757 55.803 0.022 0.000 0.855 170 Q CB -0.616 28.146 28.738 0.039 0.000 0.911 170 Q HN 0.613 nan 8.270 nan 0.000 0.438 174 R N 1.261 121.762 120.500 0.002 0.000 2.092 174 R HA -0.055 4.285 4.340 0.000 0.000 0.231 174 R C 2.020 178.290 176.300 -0.050 0.000 1.119 174 R CA 2.120 58.214 56.100 -0.009 0.000 0.970 174 R CB -0.291 30.008 30.300 -0.002 0.000 0.864 174 R HN 0.341 nan 8.270 nan 0.000 0.440 175 T N -1.858 112.622 114.554 -0.124 0.000 3.113 175 T HA 0.015 4.365 4.350 0.000 0.000 0.256 175 T C 0.316 174.996 174.700 -0.034 0.000 1.131 175 T CA 0.190 62.121 62.100 -0.283 0.000 1.074 175 T CB -0.064 68.509 68.868 -0.492 0.000 0.944 175 T HN 0.315 nan 8.240 nan 0.000 0.516 176 E N 0.134 120.355 120.200 0.036 0.000 2.476 176 E HA -0.197 4.153 4.350 0.000 0.000 0.251 176 E C -0.512 176.162 176.600 0.123 0.000 1.130 176 E CA -0.099 56.344 56.400 0.072 0.000 0.736 176 E CB -2.284 27.448 29.700 0.053 0.000 1.298 176 E HN 0.650 nan 8.360 nan 0.000 0.400 177 F N 1.927 121.875 119.950 -0.004 0.000 2.629 177 F HA -0.013 4.514 4.527 0.001 0.000 0.377 177 F C 1.299 177.117 175.800 0.029 0.000 1.101 177 F CA 1.200 59.217 58.000 0.028 0.000 1.301 177 F CB 0.594 39.616 39.000 0.036 0.000 1.062 177 F HN 0.032 nan 8.300 nan 0.000 0.583 178 T N 3.530 117.779 114.554 -0.508 0.000 2.949 178 T HA 0.349 4.700 4.350 0.000 0.000 0.287 178 T C 0.888 175.339 174.700 -0.415 0.000 1.034 178 T CA -0.745 61.153 62.100 -0.337 0.000 1.018 178 T CB 1.478 70.217 68.868 -0.215 0.000 1.135 178 T HN 0.587 nan 8.240 nan 0.000 0.532 179 I N 0.661 121.113 120.570 -0.197 0.000 2.286 179 I HA -0.045 4.125 4.170 0.000 0.000 0.248 179 I C 2.526 178.616 176.117 -0.044 0.000 1.115 179 I CA 1.450 62.682 61.300 -0.112 0.000 1.392 179 I CB -0.569 37.375 38.000 -0.094 0.000 1.065 179 I HN 0.949 nan 8.210 nan 0.000 0.418 180 E N 0.325 120.471 120.200 -0.090 0.000 2.058 180 E HA -0.282 4.068 4.350 0.000 0.000 0.194 180 E C 2.003 178.548 176.600 -0.090 0.000 0.997 180 E CA 1.697 58.060 56.400 -0.061 0.000 0.801 180 E CB -0.069 29.594 29.700 -0.060 0.000 0.746 180 E HN 0.617 nan 8.360 nan 0.000 0.450 181 E N -0.580 119.472 120.200 -0.246 0.000 2.106 181 E HA -0.197 4.153 4.350 0.000 0.000 0.192 181 E C 1.890 178.413 176.600 -0.129 0.000 0.984 181 E CA 0.980 57.212 56.400 -0.280 0.000 0.806 181 E CB -0.276 29.092 29.700 -0.554 0.000 0.750 181 E HN 0.362 nan 8.360 nan 0.000 0.458 182 Y N 1.948 122.040 120.300 -0.348 0.000 2.128 182 Y HA -0.308 4.242 4.550 0.000 0.000 0.284 182 Y C 2.647 178.640 175.900 0.155 0.000 1.154 182 Y CA 1.993 60.155 58.100 0.103 0.000 1.149 182 Y CB -0.438 38.030 38.460 0.013 0.000 0.976 182 Y HN 0.055 nan 8.280 nan 0.000 0.505 183 S N -0.160 115.605 115.700 0.108 0.000 2.383 183 S HA -0.230 4.240 4.470 0.000 0.000 0.229 183 S C 1.822 176.423 174.600 0.002 0.000 1.030 183 S CA 1.535 59.760 58.200 0.041 0.000 1.002 183 S CB -0.570 62.687 63.200 0.094 0.000 0.829 183 S HN 0.583 nan 8.310 nan 0.000 0.467 184 K N 0.566 120.973 120.400 0.012 0.000 2.439 184 K HA 0.120 4.441 4.320 0.000 0.000 0.197 184 K C 1.678 178.261 176.600 -0.029 0.000 1.041 184 K CA 0.662 56.952 56.287 0.004 0.000 0.970 184 K CB -0.039 32.471 32.500 0.015 0.000 0.773 184 K HN 0.376 nan 8.250 nan 0.000 0.479 185 R N -0.207 120.254 120.500 -0.066 0.000 2.509 185 R HA 0.157 4.497 4.340 0.000 0.000 0.300 185 R C -0.612 175.305 176.300 -0.639 0.000 0.985 185 R CA -0.040 55.913 56.100 -0.246 0.000 1.092 185 R CB 0.452 30.633 30.300 -0.197 0.000 1.237 185 R HN 0.141 nan 8.270 nan 0.000 0.546 186 H N -1.401 117.460 119.070 -0.347 0.000 2.980 186 H HA 0.168 4.724 4.556 0.000 0.000 0.367 186 H C -0.577 174.652 175.328 -0.165 0.000 1.206 186 H CA -1.141 54.619 56.048 -0.480 0.000 1.126 186 H CB 0.806 29.936 29.762 -1.053 0.000 1.838 186 H HN 0.141 nan 8.280 nan 0.000 0.552 187 H N -0.629 118.544 119.070 0.172 0.000 2.822 187 H HA 0.196 4.752 4.556 0.000 0.000 0.373 187 H C 1.433 176.909 175.328 0.247 0.000 1.223 187 H CA 0.126 56.294 56.048 0.201 0.000 1.436 187 H CB 0.375 30.252 29.762 0.192 0.000 1.439 187 H HN 0.794 nan 8.280 nan 0.000 0.618 188 G N 0.434 109.460 108.800 0.377 0.000 2.470 188 G HA2 -0.196 3.765 3.960 0.000 0.000 0.220 188 G HA3 -0.196 3.765 3.960 0.000 0.000 0.220 188 G C 1.671 176.728 174.900 0.262 0.000 1.121 188 G CA 0.363 45.613 45.100 0.250 0.000 0.766 188 G HN 0.870 nan 8.290 nan 0.000 0.553 189 G N -0.049 109.020 108.800 0.448 0.000 2.432 189 G HA2 -0.209 3.752 3.960 0.000 0.000 0.219 189 G HA3 -0.209 3.752 3.960 0.000 0.000 0.219 189 G C 1.478 176.411 174.900 0.055 0.000 1.135 189 G CA 0.648 45.901 45.100 0.255 0.000 0.767 189 G HN 0.477 nan 8.290 nan 0.000 0.550 190 Y N -0.274 119.969 120.300 -0.094 0.000 2.403 190 Y HA 0.139 4.689 4.550 0.000 0.000 0.291 190 Y C 2.327 178.266 175.900 0.065 0.000 1.143 190 Y CA 0.604 58.667 58.100 -0.061 0.000 1.257 190 Y CB 0.105 38.451 38.460 -0.190 0.000 0.984 190 Y HN 0.109 nan 8.280 nan 0.000 0.550 191 L N -1.195 120.151 121.223 0.205 0.000 2.667 191 L HA 0.230 4.570 4.340 0.000 0.000 0.232 191 L C 1.383 178.307 176.870 0.090 0.000 1.138 191 L CA 0.522 55.451 54.840 0.148 0.000 0.921 191 L CB -0.131 42.008 42.059 0.134 0.000 1.180 191 L HN 0.404 nan 8.230 nan 0.000 0.487 192 G N -0.178 108.668 108.800 0.078 0.000 2.148 192 G HA2 -0.349 3.611 3.960 0.000 0.000 0.254 192 G HA3 -0.349 3.611 3.960 0.000 0.000 0.254 192 G C 0.161 175.095 174.900 0.056 0.000 0.981 192 G CA 0.675 45.806 45.100 0.051 0.000 0.670 192 G HN 0.496 nan 8.290 nan 0.000 0.528 193 E N 0.000 120.247 120.200 0.078 0.000 2.725 193 E HA 0.000 4.350 4.350 0.000 0.000 0.291 193 E CA 0.000 56.443 56.400 0.071 0.000 0.976 193 E CB 0.000 29.749 29.700 0.082 0.000 0.812 193 E HN 0.000 nan 8.360 nan 0.000 0.440