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 1t2n_1_A DATA FIRST_RESID 3 DATA SEQUENCE HNPVVMVHGI GGASFNFAGI KSYLVSQGWS RDKLYAVDFW DKTGTNYNNG DATA SEQUENCE PVLSRFVQKV LDETGAKKVD IVAHSMGGAN TLYYIKNLDG GNKVANVVTL DATA SEQUENCE GGANRLTTGK APPGTDPNQK ILYTSIYSSD DMIVMNYLSR LDGARNVQIH DATA SEQUENCE GVGHIGLLYS SQVYSLIKEG LNGGGQNTN 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 3 H HA 0.000 nan 4.556 nan 0.000 0.296 3 H C 0.000 175.335 175.328 0.011 0.000 0.993 3 H CA 0.000 55.988 56.048 -0.101 0.000 1.023 3 H CB 0.000 29.655 29.762 -0.179 0.000 1.292 4 N N 1.606 120.429 118.700 0.206 0.000 2.482 4 N HA 0.202 4.929 4.740 -0.021 0.000 0.260 4 N C -2.407 173.215 175.510 0.187 0.000 1.236 4 N CA -1.303 51.833 53.050 0.143 0.000 0.938 4 N CB 0.219 38.773 38.487 0.111 0.000 1.128 4 N HN 0.277 nan 8.380 nan 0.000 0.448 5 P HA 0.046 nan 4.420 nan 0.000 0.269 5 P C -0.565 176.828 177.300 0.156 0.000 1.215 5 P CA -0.039 63.162 63.100 0.167 0.000 0.780 5 P CB 0.645 32.405 31.700 0.101 0.000 0.898 6 V N 3.596 123.612 119.914 0.171 0.000 2.398 6 V HA 0.246 4.354 4.120 -0.021 0.000 0.286 6 V C 0.104 176.249 176.094 0.085 0.000 1.026 6 V CA -0.535 61.818 62.300 0.087 0.000 0.868 6 V CB 1.865 33.687 31.823 -0.001 0.000 0.982 6 V HN 0.202 nan 8.190 nan 0.000 0.443 7 V N 6.605 126.543 119.914 0.041 0.000 2.370 7 V HA 0.471 4.579 4.120 -0.021 0.000 0.283 7 V C 0.022 176.043 176.094 -0.121 0.000 1.023 7 V CA -0.329 62.005 62.300 0.056 0.000 0.857 7 V CB 1.508 33.390 31.823 0.098 0.000 0.985 7 V HN 0.834 nan 8.190 nan 0.000 0.443 8 M N 5.298 124.716 119.600 -0.303 0.000 2.238 8 M HA 0.564 5.032 4.480 -0.021 0.000 0.350 8 M C -0.961 174.925 176.300 -0.690 0.000 1.138 8 M CA -0.620 54.213 55.300 -0.779 0.000 1.040 8 M CB 1.956 33.664 32.600 -1.487 0.000 1.639 8 M HN 0.334 nan 8.290 nan 0.000 0.451 9 V N 2.662 122.318 119.914 -0.431 0.000 2.378 9 V HA 0.289 4.397 4.120 -0.021 0.000 0.288 9 V C -0.285 175.992 176.094 0.304 0.000 1.016 9 V CA -0.907 61.331 62.300 -0.102 0.000 0.840 9 V CB 0.591 32.424 31.823 0.017 0.000 0.994 9 V HN 0.920 nan 8.190 nan 0.000 0.431 10 H N 2.744 122.036 119.070 0.371 0.000 2.581 10 H HA 0.778 5.322 4.556 -0.021 0.000 0.369 10 H C 0.542 176.049 175.328 0.299 0.000 1.351 10 H CA 0.215 56.503 56.048 0.401 0.000 1.434 10 H CB 0.812 30.725 29.762 0.252 0.000 1.558 10 H HN 0.649 nan 8.280 nan 0.000 0.608 11 G N -0.205 108.860 108.800 0.442 0.000 2.702 11 G HA2 0.376 4.323 3.960 -0.021 0.000 0.254 11 G HA3 0.376 4.323 3.960 -0.021 0.000 0.254 11 G C -0.305 174.767 174.900 0.287 0.000 1.380 11 G CA -1.193 44.046 45.100 0.231 0.000 1.042 11 G HN 0.728 nan 8.290 nan 0.000 0.557 12 I N 1.319 121.960 120.570 0.120 0.000 2.668 12 I HA 0.186 4.344 4.170 -0.021 0.000 0.285 12 I C 1.590 177.771 176.117 0.106 0.000 1.168 12 I CA 1.628 62.979 61.300 0.085 0.000 1.424 12 I CB 0.421 38.432 38.000 0.019 0.000 1.377 12 I HN 0.879 nan 8.210 nan 0.000 0.560 13 G N 4.258 113.120 108.800 0.102 0.000 2.166 13 G HA2 -0.213 3.734 3.960 -0.021 0.000 0.260 13 G HA3 -0.213 3.734 3.960 -0.021 0.000 0.260 13 G C 0.516 175.430 174.900 0.023 0.000 0.986 13 G CA 0.147 45.285 45.100 0.063 0.000 0.683 13 G HN 0.987 nan 8.290 nan 0.000 0.527 14 G N -1.019 107.788 108.800 0.012 0.000 2.532 14 G HA2 0.945 4.892 3.960 -0.021 0.000 0.291 14 G HA3 0.945 4.892 3.960 -0.021 0.000 0.291 14 G C -0.021 174.470 174.900 -0.682 0.000 1.349 14 G CA 0.356 45.356 45.100 -0.166 0.000 1.038 14 G HN 1.689 nan 8.290 nan 0.000 0.518 15 A N -1.931 120.523 122.820 -0.610 0.000 2.599 15 A HA 0.616 4.923 4.320 -0.021 0.000 0.290 15 A C 1.106 178.540 177.584 -0.251 0.000 1.101 15 A CA 0.565 52.264 52.037 -0.564 0.000 0.674 15 A CB 0.653 19.560 19.000 -0.155 0.000 1.277 15 A HN 1.539 nan 8.150 nan 0.000 0.419 16 S N -0.249 115.283 115.700 -0.279 0.000 2.402 16 S HA -0.179 4.278 4.470 -0.021 0.000 0.233 16 S C 1.371 175.923 174.600 -0.079 0.000 1.030 16 S CA 2.220 60.325 58.200 -0.159 0.000 1.003 16 S CB -0.802 62.169 63.200 -0.382 0.000 0.813 16 S HN 0.685 nan 8.310 nan 0.000 0.477 17 F N 3.078 123.061 119.950 0.055 0.000 2.307 17 F HA 0.016 4.531 4.527 -0.021 0.000 0.301 17 F C 2.136 177.959 175.800 0.038 0.000 1.076 17 F CA 0.343 58.371 58.000 0.047 0.000 1.383 17 F CB -1.178 37.830 39.000 0.013 0.000 1.055 17 F HN 0.192 nan 8.300 nan 0.000 0.526 18 N N -0.197 118.555 118.700 0.086 0.000 2.364 18 N HA -0.160 4.567 4.740 -0.021 0.000 0.183 18 N C 1.122 176.411 175.510 -0.369 0.000 1.022 18 N CA 0.964 53.920 53.050 -0.157 0.000 0.883 18 N CB -0.580 37.660 38.487 -0.411 0.000 0.965 18 N HN 0.241 nan 8.380 nan 0.000 0.438 19 F N 0.156 120.120 119.950 0.024 0.000 2.645 19 F HA 0.361 4.876 4.527 -0.020 0.000 0.300 19 F C 1.813 177.639 175.800 0.043 0.000 1.115 19 F CA -0.508 57.486 58.000 -0.009 0.000 1.355 19 F CB -0.294 38.684 39.000 -0.037 0.000 1.026 19 F HN -0.057 nan 8.300 nan 0.000 0.536 20 A N 0.569 123.522 122.820 0.221 0.000 1.883 20 A HA -0.116 4.192 4.320 -0.021 0.000 0.217 20 A C 2.613 180.290 177.584 0.156 0.000 1.186 20 A CA 2.019 54.167 52.037 0.186 0.000 0.624 20 A CB -1.330 17.780 19.000 0.183 0.000 0.822 20 A HN 0.434 nan 8.150 nan 0.000 0.444 21 G N -0.097 108.848 108.800 0.241 0.000 2.421 21 G HA2 -0.186 3.761 3.960 -0.021 0.000 0.216 21 G HA3 -0.186 3.761 3.960 -0.021 0.000 0.216 21 G C 1.544 176.412 174.900 -0.052 0.000 1.171 21 G CA 1.137 46.374 45.100 0.229 0.000 0.775 21 G HN 0.478 nan 8.290 nan 0.000 0.543 22 I N 0.351 120.938 120.570 0.027 0.000 2.226 22 I HA -0.150 4.008 4.170 -0.021 0.000 0.245 22 I C 2.838 178.910 176.117 -0.076 0.000 1.100 22 I CA 1.198 62.460 61.300 -0.063 0.000 1.374 22 I CB -0.151 37.938 38.000 0.150 0.000 1.057 22 I HN 0.116 nan 8.210 nan 0.000 0.413 23 K N 0.416 120.817 120.400 0.003 0.000 2.026 23 K HA -0.127 4.181 4.320 -0.021 0.000 0.208 23 K C 2.330 178.896 176.600 -0.058 0.000 1.048 23 K CA 1.738 58.006 56.287 -0.032 0.000 0.929 23 K CB -0.201 32.307 32.500 0.014 0.000 0.713 23 K HN 0.174 nan 8.250 nan 0.000 0.439 24 S N 0.484 116.161 115.700 -0.039 0.000 2.368 24 S HA -0.191 4.266 4.470 -0.021 0.000 0.225 24 S C 1.752 176.297 174.600 -0.093 0.000 1.030 24 S CA 1.269 59.442 58.200 -0.045 0.000 0.999 24 S CB -0.401 62.792 63.200 -0.010 0.000 0.844 24 S HN 0.343 nan 8.310 nan 0.000 0.459 25 Y N 2.258 122.365 120.300 -0.322 0.000 2.145 25 Y HA -0.084 4.455 4.550 -0.019 0.000 0.286 25 Y C 1.864 177.617 175.900 -0.246 0.000 1.145 25 Y CA 1.295 59.160 58.100 -0.391 0.000 1.148 25 Y CB -0.444 37.495 38.460 -0.870 0.000 0.981 25 Y HN 0.140 nan 8.280 nan 0.000 0.507 26 L N -1.221 119.826 121.223 -0.293 0.000 2.093 26 L HA -0.201 4.127 4.340 -0.021 0.000 0.208 26 L C 2.339 179.164 176.870 -0.075 0.000 1.085 26 L CA 0.952 55.579 54.840 -0.354 0.000 0.755 26 L CB -0.711 41.038 42.059 -0.516 0.000 0.904 26 L HN 0.126 nan 8.230 nan 0.000 0.435 27 V N -0.141 119.732 119.914 -0.068 0.000 2.343 27 V HA -0.255 3.853 4.120 -0.021 0.000 0.247 27 V C 2.653 178.725 176.094 -0.038 0.000 1.051 27 V CA 2.019 64.316 62.300 -0.005 0.000 1.036 27 V CB -0.455 31.357 31.823 -0.018 0.000 0.654 27 V HN 0.641 nan 8.190 nan 0.000 0.451 28 S N -0.850 114.780 115.700 -0.117 0.000 2.481 28 S HA -0.143 4.315 4.470 -0.021 0.000 0.231 28 S C 1.634 176.146 174.600 -0.146 0.000 0.996 28 S CA 0.775 58.901 58.200 -0.124 0.000 0.942 28 S CB -0.185 62.931 63.200 -0.141 0.000 0.768 28 S HN 0.583 nan 8.310 nan 0.000 0.520 29 Q N 0.240 119.936 119.800 -0.173 0.000 2.247 29 Q HA 0.317 4.645 4.340 -0.021 0.000 0.204 29 Q C 1.273 177.334 176.000 0.101 0.000 0.872 29 Q CA 0.636 56.397 55.803 -0.070 0.000 0.951 29 Q CB 0.728 29.366 28.738 -0.166 0.000 1.099 29 Q HN 0.783 nan 8.270 nan 0.000 0.501 30 G N -0.591 108.254 108.800 0.075 0.000 2.211 30 G HA2 -0.164 3.783 3.960 -0.021 0.000 0.201 30 G HA3 -0.164 3.783 3.960 -0.021 0.000 0.201 30 G C -0.190 174.684 174.900 -0.044 0.000 0.997 30 G CA -0.605 44.495 45.100 0.001 0.000 0.652 30 G HN 0.199 nan 8.290 nan 0.000 0.500 31 W N 1.715 122.914 121.300 -0.169 0.000 2.190 31 W HA 0.579 5.233 4.660 -0.010 0.000 0.330 31 W C 0.908 177.377 176.519 -0.083 0.000 1.299 31 W CA 0.488 57.719 57.345 -0.189 0.000 1.215 31 W CB 1.305 30.612 29.460 -0.254 0.000 1.147 31 W HN 0.191 nan 8.180 nan 0.000 0.563 32 S N 2.890 118.654 115.700 0.108 0.000 2.510 32 S HA 0.026 4.483 4.470 -0.021 0.000 0.279 32 S C 1.539 176.181 174.600 0.070 0.000 1.284 32 S CA -0.460 57.782 58.200 0.070 0.000 1.059 32 S CB 0.483 63.717 63.200 0.057 0.000 0.901 32 S HN 0.499 nan 8.310 nan 0.000 0.491 33 R N 3.172 123.690 120.500 0.030 0.000 2.193 33 R HA -0.066 4.262 4.340 -0.021 0.000 0.229 33 R C 0.637 176.908 176.300 -0.048 0.000 1.110 33 R CA 1.635 57.731 56.100 -0.005 0.000 0.988 33 R CB -0.589 29.703 30.300 -0.014 0.000 0.871 33 R HN 0.649 nan 8.270 nan 0.000 0.458 34 D N 0.746 121.130 120.400 -0.027 0.000 2.328 34 D HA -0.028 4.599 4.640 -0.021 0.000 0.226 34 D C 0.401 176.690 176.300 -0.017 0.000 1.066 34 D CA 0.228 54.196 54.000 -0.053 0.000 0.861 34 D CB 0.192 40.989 40.800 -0.005 0.000 0.912 34 D HN 0.292 nan 8.370 nan 0.000 0.521 35 K N 0.243 120.661 120.400 0.031 0.000 2.646 35 K HA 0.308 4.615 4.320 -0.021 0.000 0.206 35 K C -0.415 176.288 176.600 0.172 0.000 1.069 35 K CA -0.248 56.146 56.287 0.179 0.000 1.067 35 K CB 1.038 33.645 32.500 0.179 0.000 0.807 35 K HN 0.081 nan 8.250 nan 0.000 0.482 36 L N 1.390 122.577 121.223 -0.060 0.000 2.343 36 L HA 0.486 4.814 4.340 -0.021 0.000 0.278 36 L C -1.116 175.615 176.870 -0.232 0.000 0.996 36 L CA -1.029 53.786 54.840 -0.042 0.000 0.831 36 L CB 0.805 42.824 42.059 -0.066 0.000 1.232 36 L HN 0.004 nan 8.230 nan 0.000 0.413 37 Y N 1.559 121.865 120.300 0.010 0.000 2.499 37 Y HA 0.771 5.308 4.550 -0.022 0.000 0.347 37 Y C 0.054 175.992 175.900 0.063 0.000 0.987 37 Y CA -0.913 57.239 58.100 0.087 0.000 1.044 37 Y CB 2.400 40.928 38.460 0.113 0.000 1.245 37 Y HN 0.534 nan 8.280 nan 0.000 0.461 38 A N 1.911 124.845 122.820 0.190 0.000 2.359 38 A HA 0.642 4.950 4.320 -0.021 0.000 0.303 38 A C -1.276 176.060 177.584 -0.414 0.000 1.066 38 A CA -0.726 51.230 52.037 -0.135 0.000 0.730 38 A CB 1.111 20.047 19.000 -0.106 0.000 1.211 38 A HN 0.624 nan 8.150 nan 0.000 0.439 39 V N 1.708 121.066 119.914 -0.928 0.000 3.133 39 V HA 0.390 4.498 4.120 -0.021 0.000 0.305 39 V C -0.670 174.957 176.094 -0.778 0.000 1.084 39 V CA -0.106 61.309 62.300 -1.476 0.000 1.089 39 V CB 1.415 32.208 31.823 -1.716 0.000 1.073 39 V HN 0.853 nan 8.190 nan 0.000 0.477 40 D N 3.353 123.354 120.400 -0.665 0.000 2.542 40 D HA 0.303 4.930 4.640 -0.021 0.000 0.252 40 D C -1.136 175.052 176.300 -0.186 0.000 1.222 40 D CA -0.044 53.804 54.000 -0.252 0.000 0.895 40 D CB 1.295 41.999 40.800 -0.159 0.000 1.207 40 D HN 0.307 nan 8.370 nan 0.000 0.558 41 F N 2.352 122.382 119.950 0.134 0.000 2.412 41 F HA 0.166 4.681 4.527 -0.021 0.000 0.348 41 F C 1.828 177.628 175.800 0.001 0.000 1.102 41 F CA -0.931 57.019 58.000 -0.084 0.000 1.196 41 F CB 0.608 39.449 39.000 -0.265 0.000 1.144 41 F HN 0.478 nan 8.300 nan 0.000 0.541 42 W N 0.626 122.063 121.300 0.228 0.000 2.518 42 W HA 0.005 4.653 4.660 -0.021 0.000 0.273 42 W C -0.043 176.548 176.519 0.119 0.000 1.247 42 W CA 0.187 57.613 57.345 0.135 0.000 1.288 42 W CB -0.433 29.080 29.460 0.088 0.000 1.107 42 W HN 0.374 nan 8.180 nan 0.000 0.586 43 D N 2.707 122.691 120.400 -0.693 0.000 2.374 43 D HA 0.037 4.665 4.640 -0.021 0.000 0.240 43 D C 1.207 177.388 176.300 -0.199 0.000 1.229 43 D CA 0.152 53.761 54.000 -0.653 0.000 0.895 43 D CB 1.016 41.117 40.800 -1.164 0.000 1.046 43 D HN -0.229 nan 8.370 nan 0.000 0.498 44 K N 1.848 122.244 120.400 -0.007 0.000 2.442 44 K HA -0.064 4.244 4.320 -0.021 0.000 0.198 44 K C 1.584 178.182 176.600 -0.002 0.000 1.042 44 K CA 0.775 57.086 56.287 0.040 0.000 0.958 44 K CB -0.419 32.125 32.500 0.073 0.000 0.766 44 K HN 0.554 nan 8.250 nan 0.000 0.474 45 T N -3.027 111.492 114.554 -0.060 0.000 3.081 45 T HA 0.163 4.500 4.350 -0.021 0.000 0.250 45 T C 1.305 175.932 174.700 -0.122 0.000 1.100 45 T CA 0.542 62.601 62.100 -0.068 0.000 1.038 45 T CB 0.046 68.880 68.868 -0.057 0.000 0.962 45 T HN 0.274 nan 8.240 nan 0.000 0.516 46 G N 2.474 111.154 108.800 -0.200 0.000 2.198 46 G HA2 -0.271 3.677 3.960 -0.021 0.000 0.260 46 G HA3 -0.271 3.677 3.960 -0.021 0.000 0.260 46 G C 0.214 174.918 174.900 -0.326 0.000 1.025 46 G CA 0.470 45.396 45.100 -0.291 0.000 0.769 46 G HN 1.210 nan 8.290 nan 0.000 0.507 47 T N -2.253 112.117 114.554 -0.308 0.000 2.926 47 T HA 0.349 4.687 4.350 -0.021 0.000 0.307 47 T C 1.505 175.981 174.700 -0.373 0.000 1.059 47 T CA 0.263 62.203 62.100 -0.266 0.000 1.122 47 T CB 1.104 69.875 68.868 -0.162 0.000 0.972 47 T HN 0.061 nan 8.240 nan 0.000 0.545 48 N N 0.597 119.054 118.700 -0.405 0.000 2.120 48 N HA -0.111 4.617 4.740 -0.021 0.000 0.188 48 N C 1.373 176.466 175.510 -0.694 0.000 1.024 48 N CA 1.173 53.809 53.050 -0.690 0.000 0.852 48 N CB -0.886 36.985 38.487 -1.026 0.000 1.003 48 N HN 0.790 nan 8.380 nan 0.000 0.424 49 Y N 2.166 122.144 120.300 -0.536 0.000 2.102 49 Y HA -0.216 4.322 4.550 -0.020 0.000 0.280 49 Y C 1.892 177.707 175.900 -0.142 0.000 1.178 49 Y CA 1.746 59.690 58.100 -0.260 0.000 1.146 49 Y CB -0.342 38.038 38.460 -0.134 0.000 0.968 49 Y HN 0.108 nan 8.280 nan 0.000 0.504 50 N N -0.215 118.318 118.700 -0.279 0.000 2.305 50 N HA -0.095 4.633 4.740 -0.021 0.000 0.179 50 N C 1.433 176.705 175.510 -0.397 0.000 1.019 50 N CA 1.343 54.192 53.050 -0.335 0.000 0.869 50 N CB -0.570 37.661 38.487 -0.426 0.000 1.000 50 N HN 0.559 nan 8.380 nan 0.000 0.431 51 N N 0.477 118.842 118.700 -0.559 0.000 2.270 51 N HA -0.053 4.674 4.740 -0.021 0.000 0.181 51 N C 1.861 177.183 175.510 -0.313 0.000 1.016 51 N CA 0.630 53.240 53.050 -0.734 0.000 0.870 51 N CB -0.028 37.642 38.487 -1.361 0.000 0.979 51 N HN 0.186 nan 8.380 nan 0.000 0.431 52 G N 2.339 111.045 108.800 -0.157 0.000 2.491 52 G HA2 -0.199 3.748 3.960 -0.021 0.000 0.218 52 G HA3 -0.199 3.748 3.960 -0.021 0.000 0.218 52 G C -0.837 174.152 174.900 0.148 0.000 1.180 52 G CA 0.764 45.975 45.100 0.185 0.000 0.774 52 G HN 0.307 nan 8.290 nan 0.000 0.562 53 P HA 0.011 nan 4.420 nan 0.000 0.217 53 P C 2.137 179.491 177.300 0.089 0.000 1.151 53 P CA 0.584 63.736 63.100 0.085 0.000 0.828 53 P CB -0.028 31.698 31.700 0.043 0.000 0.788 54 V N -0.277 119.706 119.914 0.115 0.000 2.343 54 V HA -0.218 3.890 4.120 -0.021 0.000 0.247 54 V C 2.353 178.532 176.094 0.143 0.000 1.051 54 V CA 1.579 63.988 62.300 0.182 0.000 1.036 54 V CB -1.224 30.774 31.823 0.291 0.000 0.654 54 V HN 0.067 nan 8.190 nan 0.000 0.451 55 L N 0.227 121.531 121.223 0.135 0.000 2.046 55 L HA -0.129 4.199 4.340 -0.021 0.000 0.208 55 L C 2.653 179.339 176.870 -0.306 0.000 1.077 55 L CA 2.390 57.199 54.840 -0.052 0.000 0.747 55 L CB -0.898 41.106 42.059 -0.091 0.000 0.896 55 L HN 0.359 nan 8.230 nan 0.000 0.432 56 S N -0.523 114.989 115.700 -0.314 0.000 2.359 56 S HA -0.236 4.222 4.470 -0.021 0.000 0.224 56 S C 2.195 176.767 174.600 -0.046 0.000 1.035 56 S CA 1.523 59.593 58.200 -0.216 0.000 1.018 56 S CB -0.251 63.026 63.200 0.127 0.000 0.876 56 S HN 0.566 nan 8.310 nan 0.000 0.448 57 R N -0.964 119.547 120.500 0.019 0.000 2.115 57 R HA -0.017 4.311 4.340 -0.021 0.000 0.230 57 R C 2.110 178.423 176.300 0.021 0.000 1.111 57 R CA 1.476 57.598 56.100 0.036 0.000 0.976 57 R CB -0.519 29.822 30.300 0.069 0.000 0.870 57 R HN 0.522 nan 8.270 nan 0.000 0.445 58 F N 1.062 120.945 119.950 -0.113 0.000 2.146 58 F HA -0.164 4.351 4.527 -0.020 0.000 0.298 58 F C 2.105 177.802 175.800 -0.172 0.000 1.096 58 F CA 1.108 59.024 58.000 -0.141 0.000 1.275 58 F CB -0.179 38.719 39.000 -0.171 0.000 1.008 58 F HN -0.299 nan 8.300 nan 0.000 0.480 59 V N 0.151 120.007 119.914 -0.096 0.000 2.295 59 V HA -0.325 3.782 4.120 -0.021 0.000 0.246 59 V C 2.344 178.337 176.094 -0.169 0.000 1.049 59 V CA 2.150 64.365 62.300 -0.142 0.000 1.024 59 V CB -0.812 30.979 31.823 -0.054 0.000 0.648 59 V HN 0.339 nan 8.190 nan 0.000 0.447 60 Q N 0.656 120.394 119.800 -0.104 0.000 2.124 60 Q HA -0.226 4.102 4.340 -0.021 0.000 0.202 60 Q C 2.206 178.104 176.000 -0.170 0.000 0.977 60 Q CA 2.087 57.836 55.803 -0.090 0.000 0.850 60 Q CB -0.446 28.271 28.738 -0.034 0.000 0.901 60 Q HN 0.621 nan 8.270 nan 0.000 0.429 61 K N -0.937 119.318 120.400 -0.242 0.000 2.032 61 K HA -0.128 4.180 4.320 -0.021 0.000 0.209 61 K C 1.842 178.185 176.600 -0.427 0.000 1.048 61 K CA 1.568 57.673 56.287 -0.303 0.000 0.927 61 K CB -0.121 32.167 32.500 -0.354 0.000 0.712 61 K HN 0.158 nan 8.250 nan 0.000 0.441 62 V N 1.808 121.347 119.914 -0.625 0.000 2.343 62 V HA -0.257 3.851 4.120 -0.021 0.000 0.247 62 V C 2.327 178.167 176.094 -0.424 0.000 1.051 62 V CA 1.629 63.471 62.300 -0.764 0.000 1.036 62 V CB -0.364 30.944 31.823 -0.859 0.000 0.654 62 V HN 0.330 nan 8.190 nan 0.000 0.451 63 L N -0.294 120.768 121.223 -0.269 0.000 2.046 63 L HA -0.187 4.141 4.340 -0.021 0.000 0.208 63 L C 2.393 179.185 176.870 -0.129 0.000 1.077 63 L CA 1.605 56.355 54.840 -0.151 0.000 0.747 63 L CB -0.773 41.231 42.059 -0.092 0.000 0.896 63 L HN 0.343 nan 8.230 nan 0.000 0.432 64 D N 0.122 120.438 120.400 -0.141 0.000 2.097 64 D HA -0.165 4.462 4.640 -0.021 0.000 0.197 64 D C 2.076 178.316 176.300 -0.099 0.000 0.984 64 D CA 1.225 55.163 54.000 -0.103 0.000 0.826 64 D CB -0.097 40.645 40.800 -0.096 0.000 0.973 64 D HN 0.423 nan 8.370 nan 0.000 0.460 65 E N -0.230 119.885 120.200 -0.142 0.000 2.347 65 E HA -0.071 4.267 4.350 -0.021 0.000 0.196 65 E C 1.841 178.408 176.600 -0.054 0.000 1.008 65 E CA 1.171 57.513 56.400 -0.096 0.000 0.852 65 E CB 0.048 29.681 29.700 -0.112 0.000 0.783 65 E HN 0.372 nan 8.360 nan 0.000 0.505 66 T N -3.668 110.839 114.554 -0.078 0.000 3.015 66 T HA 0.252 4.590 4.350 -0.021 0.000 0.250 66 T C 1.643 176.332 174.700 -0.018 0.000 1.057 66 T CA 0.456 62.544 62.100 -0.020 0.000 1.066 66 T CB 0.671 69.531 68.868 -0.013 0.000 0.959 66 T HN 0.221 nan 8.240 nan 0.000 0.488 67 G N 1.500 110.277 108.800 -0.038 0.000 2.157 67 G HA2 -0.003 3.945 3.960 -0.021 0.000 0.248 67 G HA3 -0.003 3.945 3.960 -0.021 0.000 0.248 67 G C 0.293 175.178 174.900 -0.023 0.000 0.979 67 G CA 0.009 45.092 45.100 -0.027 0.000 0.650 67 G HN 1.145 nan 8.290 nan 0.000 0.529 68 A N -0.487 122.317 122.820 -0.027 0.000 2.287 68 A HA 0.784 5.092 4.320 -0.021 0.000 0.273 68 A C 1.214 178.786 177.584 -0.020 0.000 1.091 68 A CA 0.937 52.964 52.037 -0.017 0.000 0.817 68 A CB 0.666 19.662 19.000 -0.007 0.000 1.069 68 A HN 0.361 nan 8.150 nan 0.000 0.492 69 K N -0.538 119.854 120.400 -0.012 0.000 2.242 69 K HA 0.101 4.409 4.320 -0.021 0.000 0.200 69 K C 0.047 176.643 176.600 -0.006 0.000 1.050 69 K CA 0.965 57.245 56.287 -0.011 0.000 0.981 69 K CB 0.016 32.510 32.500 -0.009 0.000 0.795 69 K HN 0.650 nan 8.250 nan 0.000 0.477 70 K N 0.288 120.688 120.400 0.000 0.000 2.512 70 K HA 0.278 4.586 4.320 -0.021 0.000 0.263 70 K C -1.268 175.343 176.600 0.019 0.000 0.966 70 K CA -0.921 55.371 56.287 0.009 0.000 0.851 70 K CB 2.641 35.146 32.500 0.008 0.000 1.395 70 K HN -0.090 nan 8.250 nan 0.000 0.440 71 V N -2.076 117.855 119.914 0.028 0.000 3.019 71 V HA 0.609 4.717 4.120 -0.021 0.000 0.317 71 V C -0.951 175.171 176.094 0.048 0.000 1.094 71 V CA -0.781 61.542 62.300 0.040 0.000 1.000 71 V CB 1.966 33.805 31.823 0.026 0.000 1.060 71 V HN 0.596 nan 8.190 nan 0.000 0.443 72 D N 1.210 121.646 120.400 0.060 0.000 2.228 72 D HA 0.711 5.338 4.640 -0.021 0.000 0.247 72 D C -0.702 175.615 176.300 0.028 0.000 0.995 72 D CA -0.048 53.978 54.000 0.044 0.000 0.903 72 D CB 2.337 43.183 40.800 0.078 0.000 1.205 72 D HN 0.638 nan 8.370 nan 0.000 0.459 73 I N 0.791 121.366 120.570 0.009 0.000 2.545 73 I HA 0.301 4.459 4.170 -0.021 0.000 0.292 73 I C -0.752 175.357 176.117 -0.012 0.000 1.040 73 I CA -0.962 60.341 61.300 0.004 0.000 1.068 73 I CB 2.368 40.398 38.000 0.051 0.000 1.251 73 I HN -0.101 nan 8.210 nan 0.000 0.424 74 V N 5.231 125.110 119.914 -0.058 0.000 2.407 74 V HA 0.726 4.833 4.120 -0.021 0.000 0.291 74 V C -0.095 175.997 176.094 -0.004 0.000 1.018 74 V CA -0.410 61.873 62.300 -0.028 0.000 0.842 74 V CB 1.437 33.219 31.823 -0.068 0.000 0.996 74 V HN 0.809 nan 8.190 nan 0.000 0.426 75 A N 3.716 126.607 122.820 0.117 0.000 2.355 75 A HA 0.733 5.040 4.320 -0.021 0.000 0.317 75 A C -0.878 176.877 177.584 0.286 0.000 1.094 75 A CA -0.575 51.580 52.037 0.196 0.000 0.764 75 A CB 1.174 20.262 19.000 0.147 0.000 1.230 75 A HN 0.935 nan 8.150 nan 0.000 0.448 76 H N 2.086 121.300 119.070 0.240 0.000 2.457 76 H HA 0.527 5.071 4.556 -0.021 0.000 0.335 76 H C 0.864 176.243 175.328 0.085 0.000 1.115 76 H CA 0.611 56.722 56.048 0.106 0.000 1.219 76 H CB 1.453 31.218 29.762 0.006 0.000 1.471 76 H HN 1.105 nan 8.280 nan 0.000 0.491 77 S N 2.779 118.253 115.700 -0.378 0.000 4.054 77 S HA -0.388 4.069 4.470 -0.021 0.000 0.618 77 S C 1.598 176.158 174.600 -0.067 0.000 2.026 77 S CA 1.918 59.973 58.200 -0.242 0.000 4.205 77 S CB -0.986 61.968 63.200 -0.409 0.000 0.233 77 S HN 0.827 nan 8.310 nan 0.000 0.612 78 M N 2.407 121.973 119.600 -0.057 0.000 2.346 78 M HA 0.101 4.568 4.480 -0.021 0.000 0.263 78 M C 1.820 178.099 176.300 -0.035 0.000 1.064 78 M CA 2.557 57.825 55.300 -0.053 0.000 1.083 78 M CB -1.186 31.374 32.600 -0.068 0.000 1.399 78 M HN 0.604 nan 8.290 nan 0.000 0.435 79 G N -1.013 107.800 108.800 0.021 0.000 2.450 79 G HA2 -0.156 3.791 3.960 -0.021 0.000 0.220 79 G HA3 -0.156 3.791 3.960 -0.021 0.000 0.220 79 G C 1.492 176.443 174.900 0.086 0.000 1.130 79 G CA 0.730 45.881 45.100 0.085 0.000 0.760 79 G HN 0.619 nan 8.290 nan 0.000 0.557 80 G N 0.987 109.832 108.800 0.075 0.000 2.402 80 G HA2 0.082 4.030 3.960 -0.021 0.000 0.216 80 G HA3 0.082 4.030 3.960 -0.021 0.000 0.216 80 G C 2.033 176.979 174.900 0.077 0.000 1.162 80 G CA 1.428 46.583 45.100 0.091 0.000 0.777 80 G HN 0.604 nan 8.290 nan 0.000 0.539 81 A N 1.481 124.319 122.820 0.030 0.000 1.877 81 A HA -0.101 4.207 4.320 -0.021 0.000 0.216 81 A C 2.294 179.909 177.584 0.051 0.000 1.186 81 A CA 1.891 53.940 52.037 0.020 0.000 0.620 81 A CB -0.470 18.509 19.000 -0.036 0.000 0.822 81 A HN 0.344 nan 8.150 nan 0.000 0.443 82 N N -0.099 118.602 118.700 0.002 0.000 2.120 82 N HA -0.114 4.614 4.740 -0.021 0.000 0.188 82 N C 1.735 177.352 175.510 0.180 0.000 1.024 82 N CA 1.956 55.009 53.050 0.005 0.000 0.852 82 N CB -0.986 37.408 38.487 -0.156 0.000 1.003 82 N HN 0.487 nan 8.380 nan 0.000 0.424 83 T N 2.109 116.771 114.554 0.179 0.000 2.708 83 T HA -0.001 4.337 4.350 -0.021 0.000 0.266 83 T C 2.129 176.993 174.700 0.274 0.000 1.037 83 T CA 0.684 62.938 62.100 0.256 0.000 1.146 83 T CB -0.238 68.755 68.868 0.208 0.000 0.865 83 T HN 0.145 nan 8.240 nan 0.000 0.435 84 L N -0.426 120.924 121.223 0.212 0.000 2.141 84 L HA -0.068 4.260 4.340 -0.021 0.000 0.209 84 L C 2.355 179.322 176.870 0.161 0.000 1.094 84 L CA 1.334 56.278 54.840 0.172 0.000 0.763 84 L CB -0.562 41.564 42.059 0.112 0.000 0.908 84 L HN 0.285 nan 8.230 nan 0.000 0.437 85 Y N -0.111 120.235 120.300 0.076 0.000 2.145 85 Y HA -0.360 4.177 4.550 -0.021 0.000 0.286 85 Y C 2.712 178.673 175.900 0.102 0.000 1.145 85 Y CA 1.750 59.888 58.100 0.064 0.000 1.148 85 Y CB -0.485 38.001 38.460 0.044 0.000 0.981 85 Y HN 0.175 nan 8.280 nan 0.000 0.507 86 Y N 0.437 120.801 120.300 0.107 0.000 2.181 86 Y HA -0.251 4.286 4.550 -0.021 0.000 0.288 86 Y C 2.031 177.915 175.900 -0.027 0.000 1.146 86 Y CA 1.884 60.001 58.100 0.028 0.000 1.164 86 Y CB -0.752 37.772 38.460 0.107 0.000 0.982 86 Y HN 0.207 nan 8.280 nan 0.000 0.515 87 I N 0.240 120.662 120.570 -0.246 0.000 2.202 87 I HA -0.249 3.908 4.170 -0.021 0.000 0.242 87 I C 2.606 178.596 176.117 -0.213 0.000 1.091 87 I CA 1.792 62.900 61.300 -0.320 0.000 1.368 87 I CB -0.419 37.545 38.000 -0.060 0.000 1.058 87 I HN 0.156 nan 8.210 nan 0.000 0.410 88 K N 1.211 121.530 120.400 -0.135 0.000 2.044 88 K HA -0.073 4.234 4.320 -0.021 0.000 0.204 88 K C 1.561 178.050 176.600 -0.185 0.000 1.049 88 K CA 1.564 57.778 56.287 -0.123 0.000 0.945 88 K CB 0.031 32.489 32.500 -0.070 0.000 0.724 88 K HN 0.354 nan 8.250 nan 0.000 0.440 89 N N -0.388 118.125 118.700 -0.312 0.000 2.388 89 N HA 0.104 4.831 4.740 -0.021 0.000 0.176 89 N C 0.619 175.942 175.510 -0.313 0.000 1.062 89 N CA -0.095 52.724 53.050 -0.386 0.000 0.895 89 N CB 0.500 38.531 38.487 -0.761 0.000 1.018 89 N HN 0.026 nan 8.380 nan 0.000 0.456 90 L N 0.029 121.084 121.223 -0.280 0.000 2.790 90 L HA 0.219 4.547 4.340 -0.021 0.000 0.219 90 L C 0.676 177.458 176.870 -0.148 0.000 2.006 90 L CA -0.539 54.221 54.840 -0.132 0.000 2.500 90 L CB 0.093 42.183 42.059 0.052 0.000 2.732 90 L HN 0.088 nan 8.230 nan 0.000 0.605 91 D N -0.453 119.890 120.400 -0.095 0.000 2.340 91 D HA -0.002 4.626 4.640 -0.021 0.000 0.217 91 D C 1.394 177.521 176.300 -0.288 0.000 1.081 91 D CA 0.475 54.408 54.000 -0.112 0.000 0.842 91 D CB 0.236 41.050 40.800 0.024 0.000 0.934 91 D HN 0.573 nan 8.370 nan 0.000 0.511 92 G N 1.163 109.461 108.800 -0.836 0.000 2.498 92 G HA2 -0.158 3.790 3.960 -0.021 0.000 0.219 92 G HA3 -0.158 3.790 3.960 -0.021 0.000 0.219 92 G C 1.599 176.250 174.900 -0.415 0.000 1.119 92 G CA 0.569 45.019 45.100 -1.083 0.000 0.766 92 G HN 0.406 nan 8.290 nan 0.000 0.552 93 G N 1.597 110.224 108.800 -0.289 0.000 2.507 93 G HA2 -0.301 3.647 3.960 -0.021 0.000 0.221 93 G HA3 -0.301 3.647 3.960 -0.021 0.000 0.221 93 G C 1.395 176.240 174.900 -0.091 0.000 1.119 93 G CA 1.348 46.360 45.100 -0.147 0.000 0.751 93 G HN 0.659 nan 8.290 nan 0.000 0.574 94 N N -1.038 117.612 118.700 -0.084 0.000 2.235 94 N HA 0.141 4.868 4.740 -0.021 0.000 0.231 94 N C 0.862 176.354 175.510 -0.030 0.000 1.177 94 N CA -0.128 52.895 53.050 -0.046 0.000 0.874 94 N CB 0.395 38.861 38.487 -0.034 0.000 1.097 94 N HN 0.250 nan 8.380 nan 0.000 0.518 95 K N -0.043 120.339 120.400 -0.031 0.000 2.438 95 K HA 0.280 4.587 4.320 -0.021 0.000 0.206 95 K C -0.518 176.099 176.600 0.029 0.000 1.081 95 K CA 0.009 56.303 56.287 0.013 0.000 1.053 95 K CB 1.805 34.343 32.500 0.062 0.000 0.908 95 K HN -0.067 nan 8.250 nan 0.000 0.556 96 V N 0.526 120.440 119.914 -0.000 0.000 2.604 96 V HA 0.424 4.531 4.120 -0.021 0.000 0.305 96 V C 0.310 176.382 176.094 -0.036 0.000 1.043 96 V CA -0.527 61.773 62.300 0.000 0.000 0.888 96 V CB 1.585 33.408 31.823 0.001 0.000 0.995 96 V HN 0.151 nan 8.190 nan 0.000 0.429 97 A N 3.612 126.412 122.820 -0.032 0.000 1.969 97 A HA 0.387 4.695 4.320 -0.021 0.000 0.205 97 A C 0.699 178.230 177.584 -0.087 0.000 1.364 97 A CA 0.283 52.295 52.037 -0.041 0.000 0.756 97 A CB 0.186 19.184 19.000 -0.003 0.000 0.988 97 A HN 0.707 nan 8.150 nan 0.000 0.490 98 N N -0.314 118.342 118.700 -0.074 0.000 2.284 98 N HA 0.542 5.270 4.740 -0.021 0.000 0.300 98 N C -1.675 173.751 175.510 -0.139 0.000 1.047 98 N CA -0.111 52.874 53.050 -0.108 0.000 0.821 98 N CB 2.509 40.990 38.487 -0.009 0.000 1.337 98 N HN 0.022 nan 8.380 nan 0.000 0.482 99 V N 1.465 121.236 119.914 -0.238 0.000 2.656 99 V HA 0.524 4.632 4.120 -0.021 0.000 0.307 99 V C -0.392 175.691 176.094 -0.019 0.000 1.051 99 V CA -0.732 61.477 62.300 -0.151 0.000 0.893 99 V CB 2.303 33.967 31.823 -0.266 0.000 0.999 99 V HN 0.347 nan 8.190 nan 0.000 0.426 100 V N 3.178 123.116 119.914 0.040 0.000 2.577 100 V HA 0.634 4.741 4.120 -0.021 0.000 0.303 100 V C 0.008 176.164 176.094 0.104 0.000 1.042 100 V CA -0.463 61.880 62.300 0.073 0.000 0.872 100 V CB 2.260 34.107 31.823 0.039 0.000 0.998 100 V HN 1.030 nan 8.190 nan 0.000 0.423 101 T N 3.112 117.745 114.554 0.131 0.000 2.888 101 T HA 0.844 5.182 4.350 -0.021 0.000 0.284 101 T C -0.792 173.984 174.700 0.127 0.000 1.017 101 T CA -0.737 61.447 62.100 0.140 0.000 1.022 101 T CB 1.615 70.572 68.868 0.149 0.000 1.013 101 T HN 0.392 nan 8.240 nan 0.000 0.465 102 L N 2.218 123.527 121.223 0.143 0.000 2.342 102 L HA 0.628 4.956 4.340 -0.021 0.000 0.276 102 L C 1.201 178.159 176.870 0.147 0.000 0.997 102 L CA -0.971 53.947 54.840 0.129 0.000 0.838 102 L CB 1.254 43.384 42.059 0.118 0.000 1.224 102 L HN 1.152 nan 8.230 nan 0.000 0.416 103 G N 2.137 111.026 108.800 0.147 0.000 2.283 103 G HA2 -0.238 3.710 3.960 -0.021 0.000 0.280 103 G HA3 -0.238 3.710 3.960 -0.021 0.000 0.280 103 G C 0.591 175.572 174.900 0.136 0.000 1.029 103 G CA 0.213 45.417 45.100 0.174 0.000 0.840 103 G HN 0.962 nan 8.290 nan 0.000 0.505 104 G N -0.568 108.291 108.800 0.098 0.000 2.380 104 G HA2 0.584 4.531 3.960 -0.021 0.000 0.242 104 G HA3 0.584 4.531 3.960 -0.021 0.000 0.242 104 G C 0.762 175.660 174.900 -0.004 0.000 1.298 104 G CA 0.474 45.605 45.100 0.051 0.000 0.878 104 G HN 1.591 nan 8.290 nan 0.000 0.542 105 A N 3.138 125.938 122.820 -0.033 0.000 3.117 105 A HA 0.186 4.494 4.320 -0.021 0.000 0.255 105 A C 1.675 179.215 177.584 -0.074 0.000 1.583 105 A CA -0.501 51.482 52.037 -0.090 0.000 1.234 105 A CB -0.435 18.508 19.000 -0.096 0.000 1.076 105 A HN 0.639 nan 8.150 nan 0.000 0.653 106 N N 1.197 119.863 118.700 -0.056 0.000 2.094 106 N HA -0.181 4.547 4.740 -0.021 0.000 0.191 106 N C 1.385 176.868 175.510 -0.045 0.000 1.023 106 N CA 1.287 54.318 53.050 -0.032 0.000 0.857 106 N CB -0.217 38.259 38.487 -0.018 0.000 1.013 106 N HN 0.632 nan 8.380 nan 0.000 0.426 107 R N 0.612 121.065 120.500 -0.080 0.000 2.357 107 R HA 0.110 4.438 4.340 -0.021 0.000 0.202 107 R C 1.590 177.866 176.300 -0.040 0.000 1.047 107 R CA 0.111 56.176 56.100 -0.057 0.000 1.034 107 R CB -0.165 30.096 30.300 -0.064 0.000 0.875 107 R HN 0.265 nan 8.270 nan 0.000 0.473 108 L N -0.610 120.583 121.223 -0.050 0.000 2.478 108 L HA -0.055 4.272 4.340 -0.021 0.000 0.223 108 L C 1.351 178.214 176.870 -0.012 0.000 1.140 108 L CA 0.917 55.733 54.840 -0.040 0.000 0.842 108 L CB 0.048 42.071 42.059 -0.060 0.000 0.953 108 L HN 0.165 nan 8.230 nan 0.000 0.452 109 T N -2.964 111.594 114.554 0.006 0.000 3.138 109 T HA 0.083 4.421 4.350 -0.021 0.000 0.245 109 T C 0.622 175.345 174.700 0.038 0.000 0.982 109 T CA 0.456 62.587 62.100 0.051 0.000 1.134 109 T CB 0.811 69.732 68.868 0.088 0.000 1.032 109 T HN 0.166 nan 8.240 nan 0.000 0.442 110 T N -0.874 113.686 114.554 0.010 0.000 2.802 110 T HA 0.538 4.875 4.350 -0.021 0.000 0.311 110 T C -0.107 174.577 174.700 -0.027 0.000 1.405 110 T CA 0.031 62.127 62.100 -0.007 0.000 1.016 110 T CB 1.475 70.333 68.868 -0.016 0.000 1.352 110 T HN 0.132 nan 8.240 nan 0.000 0.498 111 G N 1.197 109.981 108.800 -0.028 0.000 3.159 111 G HA2 0.309 4.257 3.960 -0.021 0.000 0.232 111 G HA3 0.309 4.257 3.960 -0.021 0.000 0.232 111 G C 0.117 174.986 174.900 -0.052 0.000 1.116 111 G CA -0.038 45.043 45.100 -0.031 0.000 0.767 111 G HN 0.569 nan 8.290 nan 0.000 0.547 112 K N 0.692 121.049 120.400 -0.071 0.000 2.324 112 K HA 0.618 4.925 4.320 -0.021 0.000 0.253 112 K C -0.532 175.963 176.600 -0.175 0.000 0.932 112 K CA -0.812 55.417 56.287 -0.096 0.000 0.799 112 K CB 2.181 34.644 32.500 -0.062 0.000 1.154 112 K HN 0.026 nan 8.250 nan 0.000 0.425 113 A N 5.163 127.821 122.820 -0.269 0.000 2.476 113 A HA 0.243 4.550 4.320 -0.021 0.000 0.275 113 A C -2.322 175.065 177.584 -0.328 0.000 1.133 113 A CA -1.040 50.652 52.037 -0.575 0.000 0.797 113 A CB -0.505 18.042 19.000 -0.755 0.000 1.081 113 A HN 0.372 nan 8.150 nan 0.000 0.510 114 P HA 0.095 nan 4.420 nan 0.000 0.262 114 P C -2.001 175.382 177.300 0.138 0.000 1.199 114 P CA -0.761 62.338 63.100 -0.002 0.000 0.763 114 P CB 0.460 32.183 31.700 0.037 0.000 0.790 115 P HA -0.022 nan 4.420 nan 0.000 0.221 115 P C 0.590 177.940 177.300 0.083 0.000 1.150 115 P CA 1.297 64.461 63.100 0.106 0.000 0.800 115 P CB -0.107 31.624 31.700 0.052 0.000 0.787 116 G N -1.415 107.414 108.800 0.048 0.000 2.549 116 G HA2 -0.111 3.837 3.960 -0.021 0.000 0.404 116 G HA3 -0.111 3.837 3.960 -0.021 0.000 0.404 116 G C 0.415 175.310 174.900 -0.009 0.000 1.292 116 G CA 0.023 45.128 45.100 0.009 0.000 0.935 116 G HN 0.153 nan 8.290 nan 0.000 0.512 117 T N -2.863 111.677 114.554 -0.024 0.000 3.085 117 T HA 0.390 4.728 4.350 -0.021 0.000 0.264 117 T C 0.215 174.906 174.700 -0.016 0.000 1.019 117 T CA 1.016 63.102 62.100 -0.023 0.000 0.910 117 T CB 0.569 69.416 68.868 -0.034 0.000 1.059 117 T HN 0.678 nan 8.240 nan 0.000 0.542 118 D N 2.459 122.852 120.400 -0.012 0.000 2.396 118 D HA 0.325 4.952 4.640 -0.021 0.000 0.225 118 D C -1.727 174.571 176.300 -0.003 0.000 1.121 118 D CA -2.518 51.477 54.000 -0.009 0.000 0.853 118 D CB 1.869 42.663 40.800 -0.010 0.000 1.043 118 D HN -0.018 nan 8.370 nan 0.000 0.500 119 P HA -0.085 nan 4.420 nan 0.000 0.218 119 P C 0.661 177.962 177.300 0.002 0.000 1.148 119 P CA 0.821 63.921 63.100 0.000 0.000 0.822 119 P CB 0.312 32.011 31.700 -0.002 0.000 0.784 120 N N -1.165 117.535 118.700 -0.000 0.000 2.412 120 N HA -0.026 4.702 4.740 -0.021 0.000 0.184 120 N C 0.557 176.068 175.510 0.002 0.000 1.101 120 N CA 0.534 53.584 53.050 0.000 0.000 0.881 120 N CB 0.297 38.783 38.487 -0.002 0.000 0.969 120 N HN 0.322 nan 8.380 nan 0.000 0.459 121 Q N 0.762 120.563 119.800 0.002 0.000 2.371 121 Q HA 0.158 4.486 4.340 -0.021 0.000 0.244 121 Q C -1.571 174.433 176.000 0.007 0.000 0.882 121 Q CA -0.459 55.346 55.803 0.004 0.000 0.866 121 Q CB 1.551 30.288 28.738 -0.001 0.000 1.399 121 Q HN -0.075 nan 8.270 nan 0.000 0.432 122 K N 4.282 124.692 120.400 0.017 0.000 2.249 122 K HA 0.367 4.675 4.320 -0.021 0.000 0.280 122 K C -0.281 176.335 176.600 0.027 0.000 1.033 122 K CA -0.405 55.901 56.287 0.033 0.000 0.946 122 K CB 0.691 33.220 32.500 0.048 0.000 1.005 122 K HN 0.585 nan 8.250 nan 0.000 0.469 123 I N 5.526 126.115 120.570 0.031 0.000 2.683 123 I HA -0.036 4.121 4.170 -0.021 0.000 0.286 123 I C 0.021 176.103 176.117 -0.059 0.000 1.175 123 I CA 0.101 61.363 61.300 -0.062 0.000 1.429 123 I CB 0.239 38.177 38.000 -0.103 0.000 1.371 123 I HN 0.415 nan 8.210 nan 0.000 0.569 124 L N 7.231 128.361 121.223 -0.155 0.000 2.325 124 L HA 0.452 4.780 4.340 -0.021 0.000 0.279 124 L C -0.947 175.796 176.870 -0.213 0.000 1.054 124 L CA -0.666 54.145 54.840 -0.047 0.000 0.804 124 L CB 0.926 42.984 42.059 -0.002 0.000 1.200 124 L HN 0.412 nan 8.230 nan 0.000 0.436 125 Y N 0.079 120.405 120.300 0.043 0.000 2.499 125 Y HA 0.533 5.071 4.550 -0.019 0.000 0.347 125 Y C -0.004 175.926 175.900 0.049 0.000 0.987 125 Y CA -0.819 57.310 58.100 0.048 0.000 1.044 125 Y CB 2.506 40.994 38.460 0.048 0.000 1.245 125 Y HN 0.355 nan 8.280 nan 0.000 0.461 126 T N 1.385 116.064 114.554 0.208 0.000 2.949 126 T HA 0.324 4.661 4.350 -0.021 0.000 0.300 126 T C -1.017 173.768 174.700 0.141 0.000 0.988 126 T CA -0.855 61.326 62.100 0.134 0.000 0.993 126 T CB 1.193 70.108 68.868 0.077 0.000 0.984 126 T HN 0.487 nan 8.240 nan 0.000 0.442 127 S N 4.061 119.845 115.700 0.139 0.000 2.498 127 S HA 0.623 5.080 4.470 -0.021 0.000 0.324 127 S C -0.241 174.426 174.600 0.112 0.000 1.071 127 S CA -0.716 57.585 58.200 0.169 0.000 1.113 127 S CB -0.170 63.162 63.200 0.221 0.000 0.976 127 S HN 0.574 nan 8.310 nan 0.000 0.462 128 I N 6.360 126.962 120.570 0.053 0.000 2.353 128 I HA 0.492 4.650 4.170 -0.021 0.000 0.293 128 I C -0.722 175.398 176.117 0.005 0.000 0.992 128 I CA -0.880 60.357 61.300 -0.104 0.000 1.268 128 I CB 0.967 38.919 38.000 -0.079 0.000 1.387 128 I HN 0.706 nan 8.210 nan 0.000 0.478 129 Y N 2.682 122.970 120.300 -0.019 0.000 2.597 129 Y HA 0.673 5.211 4.550 -0.020 0.000 0.340 129 Y C -0.665 175.211 175.900 -0.041 0.000 1.097 129 Y CA -1.320 56.774 58.100 -0.011 0.000 1.037 129 Y CB 1.276 39.736 38.460 0.001 0.000 1.305 129 Y HN 0.394 nan 8.280 nan 0.000 0.463 130 S N 0.385 116.185 115.700 0.167 0.000 2.472 130 S HA 0.366 4.824 4.470 -0.021 0.000 0.303 130 S C 0.756 175.445 174.600 0.148 0.000 1.099 130 S CA -0.076 58.170 58.200 0.075 0.000 1.077 130 S CB 1.028 64.258 63.200 0.049 0.000 1.031 130 S HN 1.062 nan 8.310 nan 0.000 0.487 131 S N 2.591 118.378 115.700 0.146 0.000 2.474 131 S HA -0.032 4.426 4.470 -0.021 0.000 0.235 131 S C 0.507 175.198 174.600 0.151 0.000 0.997 131 S CA 0.820 59.143 58.200 0.205 0.000 0.949 131 S CB -0.216 63.201 63.200 0.362 0.000 0.766 131 S HN 0.773 nan 8.310 nan 0.000 0.517 132 D N 1.364 121.841 120.400 0.128 0.000 2.368 132 D HA 0.139 4.767 4.640 -0.021 0.000 0.218 132 D C -0.406 175.944 176.300 0.084 0.000 1.112 132 D CA 0.024 54.081 54.000 0.094 0.000 0.834 132 D CB -0.033 40.817 40.800 0.083 0.000 0.953 132 D HN 0.386 nan 8.370 nan 0.000 0.505 133 D N 1.233 121.692 120.400 0.098 0.000 2.358 133 D HA 0.011 4.639 4.640 -0.021 0.000 0.258 133 D C 0.915 177.246 176.300 0.051 0.000 1.223 133 D CA -0.093 53.970 54.000 0.104 0.000 0.886 133 D CB 0.889 41.775 40.800 0.144 0.000 1.120 133 D HN -0.157 nan 8.370 nan 0.000 0.482 134 M N 4.259 123.878 119.600 0.032 0.000 2.383 134 M HA 0.147 4.615 4.480 -0.021 0.000 0.247 134 M C 1.223 177.490 176.300 -0.055 0.000 1.117 134 M CA -0.079 55.221 55.300 -0.001 0.000 0.995 134 M CB 0.086 32.693 32.600 0.012 0.000 1.480 134 M HN 0.478 nan 8.290 nan 0.000 0.485 135 I N -0.978 119.511 120.570 -0.135 0.000 3.132 135 I HA 0.085 4.242 4.170 -0.021 0.000 0.255 135 I C 0.366 176.309 176.117 -0.290 0.000 1.118 135 I CA 0.432 61.572 61.300 -0.267 0.000 1.463 135 I CB 0.561 38.242 38.000 -0.533 0.000 1.356 135 I HN -0.214 nan 8.210 nan 0.000 0.463 136 V N 3.972 123.685 119.914 -0.335 0.000 2.328 136 V HA 0.270 4.377 4.120 -0.021 0.000 0.278 136 V C 0.232 176.239 176.094 -0.146 0.000 1.021 136 V CA -0.598 61.561 62.300 -0.235 0.000 0.838 136 V CB 1.187 32.892 31.823 -0.197 0.000 0.999 136 V HN 0.183 nan 8.190 nan 0.000 0.447 137 M N 3.319 122.824 119.600 -0.160 0.000 2.249 137 M HA 0.141 4.609 4.480 -0.021 0.000 0.340 137 M C 1.560 177.744 176.300 -0.194 0.000 1.166 137 M CA 0.593 55.835 55.300 -0.095 0.000 1.115 137 M CB -0.629 31.999 32.600 0.046 0.000 1.606 137 M HN 0.609 nan 8.290 nan 0.000 0.448 138 N N 1.661 120.291 118.700 -0.115 0.000 2.137 138 N HA -0.247 4.481 4.740 -0.021 0.000 0.190 138 N C 1.419 176.706 175.510 -0.372 0.000 1.017 138 N CA 1.573 54.442 53.050 -0.302 0.000 0.859 138 N CB -0.350 37.977 38.487 -0.267 0.000 1.002 138 N HN 0.741 nan 8.380 nan 0.000 0.428 139 Y N 0.616 120.784 120.300 -0.220 0.000 2.315 139 Y HA -0.061 4.477 4.550 -0.021 0.000 0.288 139 Y C 1.755 177.563 175.900 -0.154 0.000 1.154 139 Y CA 0.785 58.778 58.100 -0.178 0.000 1.229 139 Y CB -0.588 37.807 38.460 -0.107 0.000 0.980 139 Y HN 0.002 nan 8.280 nan 0.000 0.540 140 L N -0.189 120.519 121.223 -0.859 0.000 2.217 140 L HA -0.102 4.226 4.340 -0.021 0.000 0.211 140 L C 2.288 178.977 176.870 -0.303 0.000 1.107 140 L CA 1.180 55.642 54.840 -0.629 0.000 0.783 140 L CB -0.433 41.238 42.059 -0.647 0.000 0.919 140 L HN 0.239 nan 8.230 nan 0.000 0.442 141 S N -1.105 114.421 115.700 -0.290 0.000 2.439 141 S HA 0.066 4.524 4.470 -0.021 0.000 0.224 141 S C 0.848 175.377 174.600 -0.117 0.000 1.029 141 S CA 0.096 58.202 58.200 -0.156 0.000 0.946 141 S CB -0.008 63.133 63.200 -0.097 0.000 0.797 141 S HN 0.298 nan 8.310 nan 0.000 0.504 142 R N 1.285 121.644 120.500 -0.235 0.000 2.522 142 R HA 0.252 4.579 4.340 -0.021 0.000 0.284 142 R C -0.842 175.437 176.300 -0.035 0.000 1.032 142 R CA 0.415 56.457 56.100 -0.097 0.000 1.049 142 R CB 0.137 30.363 30.300 -0.123 0.000 0.956 142 R HN 0.257 nan 8.270 nan 0.000 0.422 143 L N 3.227 124.451 121.223 0.002 0.000 2.356 143 L HA 0.245 4.573 4.340 -0.021 0.000 0.277 143 L C -0.545 176.307 176.870 -0.031 0.000 0.996 143 L CA -1.042 53.774 54.840 -0.040 0.000 0.822 143 L CB 2.048 44.054 42.059 -0.089 0.000 1.256 143 L HN 0.475 nan 8.230 nan 0.000 0.413 144 D N 2.802 123.178 120.400 -0.039 0.000 2.450 144 D HA 0.286 4.914 4.640 -0.021 0.000 0.247 144 D C 1.084 177.363 176.300 -0.036 0.000 1.162 144 D CA 1.270 55.255 54.000 -0.024 0.000 0.879 144 D CB 1.382 42.169 40.800 -0.022 0.000 1.163 144 D HN 0.843 nan 8.370 nan 0.000 0.472 145 G N 1.204 110.001 108.800 -0.005 0.000 2.258 145 G HA2 -0.184 3.764 3.960 -0.021 0.000 0.233 145 G HA3 -0.184 3.764 3.960 -0.021 0.000 0.233 145 G C 0.554 175.474 174.900 0.033 0.000 1.006 145 G CA 0.227 45.331 45.100 0.006 0.000 0.620 145 G HN 0.860 nan 8.290 nan 0.000 0.511 146 A N 0.069 122.905 122.820 0.026 0.000 2.246 146 A HA 0.771 5.079 4.320 -0.021 0.000 0.291 146 A C 0.728 178.371 177.584 0.099 0.000 1.103 146 A CA 0.434 52.526 52.037 0.092 0.000 0.844 146 A CB 0.392 19.445 19.000 0.087 0.000 1.136 146 A HN 0.757 nan 8.150 nan 0.000 0.500 147 R N 1.480 122.050 120.500 0.117 0.000 2.220 147 R HA 0.114 4.442 4.340 -0.021 0.000 0.340 147 R C -1.153 175.202 176.300 0.092 0.000 1.076 147 R CA -0.305 55.847 56.100 0.088 0.000 0.920 147 R CB -0.154 30.191 30.300 0.075 0.000 1.062 147 R HN 0.715 nan 8.270 nan 0.000 0.469 148 N N 3.869 122.632 118.700 0.104 0.000 2.419 148 N HA 0.173 4.901 4.740 -0.021 0.000 0.264 148 N C -1.046 174.466 175.510 0.004 0.000 1.031 148 N CA -0.196 52.951 53.050 0.161 0.000 0.951 148 N CB 2.087 40.744 38.487 0.284 0.000 1.101 148 N HN 0.242 nan 8.380 nan 0.000 0.488 149 V N 2.192 121.965 119.914 -0.235 0.000 2.444 149 V HA 0.299 4.407 4.120 -0.021 0.000 0.294 149 V C 0.096 175.676 176.094 -0.855 0.000 1.022 149 V CA -0.834 61.239 62.300 -0.379 0.000 0.850 149 V CB 1.933 33.621 31.823 -0.224 0.000 0.992 149 V HN 0.551 nan 8.190 nan 0.000 0.426 150 Q N 4.481 123.886 119.800 -0.660 0.000 2.256 150 Q HA 0.775 5.102 4.340 -0.021 0.000 0.257 150 Q C -0.858 174.839 176.000 -0.505 0.000 0.936 150 Q CA -0.551 54.852 55.803 -0.665 0.000 0.903 150 Q CB 1.964 30.566 28.738 -0.227 0.000 1.263 150 Q HN 0.882 nan 8.270 nan 0.000 0.440 151 I N -1.040 119.225 120.570 -0.509 0.000 3.206 151 I HA 0.623 4.780 4.170 -0.021 0.000 0.313 151 I C -0.971 174.767 176.117 -0.633 0.000 1.103 151 I CA -1.062 59.940 61.300 -0.497 0.000 0.985 151 I CB 2.329 40.172 38.000 -0.260 0.000 1.240 151 I HN 0.567 nan 8.210 nan 0.000 0.464 152 H N 0.368 119.425 119.070 -0.023 0.000 2.894 152 H HA 0.460 5.003 4.556 -0.020 0.000 0.368 152 H C 0.372 175.694 175.328 -0.010 0.000 1.181 152 H CA -0.231 55.815 56.048 -0.003 0.000 1.146 152 H CB 1.959 31.723 29.762 0.003 0.000 1.839 152 H HN 1.103 nan 8.280 nan 0.000 0.557 153 G N 0.522 109.403 108.800 0.135 0.000 2.153 153 G HA2 -0.234 3.714 3.960 -0.021 0.000 0.252 153 G HA3 -0.234 3.714 3.960 -0.021 0.000 0.252 153 G C -0.380 174.538 174.900 0.030 0.000 0.994 153 G CA 0.462 45.602 45.100 0.066 0.000 0.698 153 G HN 0.438 nan 8.290 nan 0.000 0.521 154 V N -0.295 119.634 119.914 0.026 0.000 2.656 154 V HA 0.840 4.948 4.120 -0.021 0.000 0.307 154 V C 0.952 177.066 176.094 0.033 0.000 1.051 154 V CA -0.276 62.028 62.300 0.005 0.000 0.893 154 V CB 1.790 33.590 31.823 -0.038 0.000 0.999 154 V HN 0.725 nan 8.190 nan 0.000 0.426 155 G N 0.157 108.980 108.800 0.039 0.000 2.580 155 G HA2 0.309 4.256 3.960 -0.021 0.000 0.278 155 G HA3 0.309 4.256 3.960 -0.021 0.000 0.278 155 G C 0.571 175.535 174.900 0.105 0.000 1.212 155 G CA 0.026 45.172 45.100 0.076 0.000 0.939 155 G HN 0.895 nan 8.290 nan 0.000 0.513 156 H N -0.239 118.860 119.070 0.049 0.000 2.319 156 H HA -0.099 4.444 4.556 -0.020 0.000 0.299 156 H C 2.359 177.776 175.328 0.149 0.000 1.092 156 H CA 1.771 57.869 56.048 0.083 0.000 1.302 156 H CB 0.137 29.931 29.762 0.055 0.000 1.373 156 H HN 0.235 nan 8.280 nan 0.000 0.497 157 I N -0.072 120.555 120.570 0.095 0.000 2.500 157 I HA -0.046 4.112 4.170 -0.021 0.000 0.252 157 I C 2.643 178.703 176.117 -0.095 0.000 1.142 157 I CA 1.238 62.540 61.300 0.004 0.000 1.451 157 I CB -1.645 36.413 38.000 0.097 0.000 1.093 157 I HN 0.449 nan 8.210 nan 0.000 0.430 158 G N 1.015 109.809 108.800 -0.011 0.000 2.470 158 G HA2 -0.177 3.770 3.960 -0.021 0.000 0.220 158 G HA3 -0.177 3.770 3.960 -0.021 0.000 0.220 158 G C 1.809 176.617 174.900 -0.153 0.000 1.121 158 G CA 0.202 45.298 45.100 -0.008 0.000 0.766 158 G HN 0.325 nan 8.290 nan 0.000 0.553 159 L N -0.246 120.850 121.223 -0.210 0.000 2.127 159 L HA -0.053 4.274 4.340 -0.021 0.000 0.211 159 L C 2.736 179.347 176.870 -0.432 0.000 1.089 159 L CA 0.529 55.212 54.840 -0.261 0.000 0.757 159 L CB -0.291 41.663 42.059 -0.175 0.000 0.899 159 L HN 0.217 nan 8.230 nan 0.000 0.434 160 L N -1.572 119.223 121.223 -0.713 0.000 2.275 160 L HA -0.194 4.134 4.340 -0.021 0.000 0.215 160 L C 1.168 177.501 176.870 -0.896 0.000 1.119 160 L CA 1.102 55.336 54.840 -1.010 0.000 0.790 160 L CB -0.156 40.956 42.059 -1.578 0.000 0.919 160 L HN 0.298 nan 8.230 nan 0.000 0.443 161 Y N -2.531 117.634 120.300 -0.225 0.000 2.641 161 Y HA 0.245 4.783 4.550 -0.021 0.000 0.248 161 Y C 0.979 176.555 175.900 -0.540 0.000 1.170 161 Y CA -0.699 57.279 58.100 -0.204 0.000 1.201 161 Y CB 0.143 38.545 38.460 -0.096 0.000 1.232 161 Y HN -0.133 nan 8.280 nan 0.000 0.537 162 S N 0.788 116.147 115.700 -0.567 0.000 2.499 162 S HA 0.140 4.597 4.470 -0.021 0.000 0.275 162 S C 1.452 175.461 174.600 -0.986 0.000 1.257 162 S CA 0.182 58.039 58.200 -0.572 0.000 1.050 162 S CB 0.775 63.766 63.200 -0.350 0.000 0.937 162 S HN 0.461 nan 8.310 nan 0.000 0.490 163 S N 4.527 119.820 115.700 -0.679 0.000 2.399 163 S HA -0.178 4.280 4.470 -0.021 0.000 0.231 163 S C 1.574 175.970 174.600 -0.341 0.000 1.022 163 S CA 0.946 58.842 58.200 -0.507 0.000 0.983 163 S CB -0.538 62.572 63.200 -0.150 0.000 0.803 163 S HN 0.873 nan 8.310 nan 0.000 0.480 164 Q N 0.656 120.291 119.800 -0.275 0.000 2.084 164 Q HA -0.020 4.307 4.340 -0.021 0.000 0.202 164 Q C 2.361 178.241 176.000 -0.201 0.000 0.978 164 Q CA 1.587 57.281 55.803 -0.181 0.000 0.844 164 Q CB -0.479 28.169 28.738 -0.149 0.000 0.898 164 Q HN 0.511 nan 8.270 nan 0.000 0.426 165 V N 0.166 119.911 119.914 -0.281 0.000 2.358 165 V HA -0.255 3.853 4.120 -0.021 0.000 0.246 165 V C 1.845 177.839 176.094 -0.167 0.000 1.047 165 V CA 1.624 63.792 62.300 -0.221 0.000 1.035 165 V CB -0.784 30.890 31.823 -0.247 0.000 0.658 165 V HN 0.406 nan 8.190 nan 0.000 0.452 166 Y N 0.089 120.156 120.300 -0.389 0.000 2.081 166 Y HA -0.334 4.204 4.550 -0.020 0.000 0.280 166 Y C 3.052 178.646 175.900 -0.510 0.000 1.163 166 Y CA 1.390 59.052 58.100 -0.730 0.000 1.135 166 Y CB -0.425 37.127 38.460 -1.513 0.000 0.970 166 Y HN 0.279 nan 8.280 nan 0.000 0.498 167 S N 0.447 116.055 115.700 -0.153 0.000 2.370 167 S HA -0.187 4.271 4.470 -0.021 0.000 0.226 167 S C 1.864 176.492 174.600 0.048 0.000 1.033 167 S CA 1.288 59.513 58.200 0.041 0.000 1.011 167 S CB -0.513 62.709 63.200 0.035 0.000 0.852 167 S HN 0.368 nan 8.310 nan 0.000 0.457 168 L N 0.666 121.882 121.223 -0.012 0.000 2.141 168 L HA 0.002 4.330 4.340 -0.021 0.000 0.209 168 L C 2.325 179.202 176.870 0.011 0.000 1.094 168 L CA 0.896 55.733 54.840 -0.005 0.000 0.763 168 L CB -0.452 41.579 42.059 -0.046 0.000 0.908 168 L HN 0.345 nan 8.230 nan 0.000 0.437 169 I N 0.090 120.658 120.570 -0.003 0.000 2.179 169 I HA -0.321 3.837 4.170 -0.021 0.000 0.242 169 I C 2.734 178.838 176.117 -0.020 0.000 1.088 169 I CA 1.371 62.662 61.300 -0.015 0.000 1.357 169 I CB -0.281 37.700 38.000 -0.032 0.000 1.051 169 I HN 0.262 nan 8.210 nan 0.000 0.409 170 K N 1.353 121.771 120.400 0.030 0.000 2.032 170 K HA -0.248 4.060 4.320 -0.021 0.000 0.209 170 K C 1.927 178.628 176.600 0.168 0.000 1.048 170 K CA 1.838 58.163 56.287 0.064 0.000 0.927 170 K CB -0.086 32.553 32.500 0.232 0.000 0.712 170 K HN 0.318 nan 8.250 nan 0.000 0.441 171 E N -0.590 119.690 120.200 0.133 0.000 2.085 171 E HA -0.159 4.178 4.350 -0.021 0.000 0.194 171 E C 2.028 178.697 176.600 0.115 0.000 0.994 171 E CA 1.190 57.665 56.400 0.125 0.000 0.801 171 E CB -0.228 29.522 29.700 0.084 0.000 0.743 171 E HN 0.594 nan 8.360 nan 0.000 0.453 172 G N 0.998 109.848 108.800 0.083 0.000 2.402 172 G HA2 -0.215 3.733 3.960 -0.021 0.000 0.216 172 G HA3 -0.215 3.733 3.960 -0.021 0.000 0.216 172 G C 1.516 176.475 174.900 0.098 0.000 1.162 172 G CA 0.347 45.490 45.100 0.072 0.000 0.777 172 G HN 0.101 nan 8.290 nan 0.000 0.539 173 L N 0.421 121.717 121.223 0.121 0.000 2.376 173 L HA 0.071 4.399 4.340 -0.021 0.000 0.219 173 L C 1.836 178.929 176.870 0.372 0.000 1.133 173 L CA 0.309 55.279 54.840 0.216 0.000 0.816 173 L CB -0.186 41.960 42.059 0.144 0.000 0.933 173 L HN 0.121 nan 8.230 nan 0.000 0.449 174 N N 0.329 119.227 118.700 0.330 0.000 2.322 174 N HA 0.057 4.784 4.740 -0.021 0.000 0.194 174 N C 1.157 176.765 175.510 0.164 0.000 1.126 174 N CA 0.874 54.099 53.050 0.292 0.000 0.845 174 N CB 0.850 39.503 38.487 0.276 0.000 0.976 174 N HN 0.367 nan 8.380 nan 0.000 0.475 175 G N -0.552 108.329 108.800 0.135 0.000 2.131 175 G HA2 -0.200 3.747 3.960 -0.021 0.000 0.223 175 G HA3 -0.200 3.747 3.960 -0.021 0.000 0.223 175 G C 0.819 175.762 174.900 0.072 0.000 0.990 175 G CA 0.031 45.182 45.100 0.085 0.000 0.671 175 G HN 0.431 nan 8.290 nan 0.000 0.521 176 G N 0.034 108.882 108.800 0.081 0.000 3.141 176 G HA2 0.519 4.467 3.960 -0.021 0.000 0.218 176 G HA3 0.519 4.467 3.960 -0.021 0.000 0.218 176 G C 0.986 175.924 174.900 0.063 0.000 1.170 176 G CA 1.012 46.153 45.100 0.069 0.000 0.769 176 G HN 1.125 nan 8.290 nan 0.000 0.546 177 G N -0.702 108.135 108.800 0.062 0.000 2.616 177 G HA2 0.525 4.472 3.960 -0.021 0.000 0.268 177 G HA3 0.525 4.472 3.960 -0.021 0.000 0.268 177 G C -0.388 174.561 174.900 0.081 0.000 1.213 177 G CA -0.342 44.801 45.100 0.072 0.000 0.926 177 G HN 0.376 nan 8.290 nan 0.000 0.523 178 Q N -0.985 118.884 119.800 0.115 0.000 2.544 178 Q HA 0.488 4.816 4.340 -0.021 0.000 0.291 178 Q C -1.226 174.870 176.000 0.162 0.000 1.068 178 Q CA -0.936 54.934 55.803 0.112 0.000 0.785 178 Q CB 2.505 31.296 28.738 0.089 0.000 1.481 178 Q HN 0.482 nan 8.270 nan 0.000 0.430 179 N N 0.237 119.011 118.700 0.124 0.000 3.261 179 N HA 0.029 4.757 4.740 -0.021 0.000 0.227 179 N C -1.085 174.469 175.510 0.074 0.000 1.338 179 N CA 0.077 53.203 53.050 0.126 0.000 0.833 179 N CB 1.114 39.715 38.487 0.189 0.000 1.606 179 N HN 0.681 nan 8.380 nan 0.000 0.649 180 T N -1.282 113.303 114.554 0.051 0.000 3.324 180 T HA 0.279 4.617 4.350 -0.021 0.000 0.250 180 T C 0.458 175.174 174.700 0.025 0.000 1.059 180 T CA -0.118 62.004 62.100 0.036 0.000 0.951 180 T CB -0.107 68.779 68.868 0.031 0.000 1.030 180 T HN 0.207 nan 8.240 nan 0.000 0.576 181 N N 0.000 118.716 118.700 0.026 0.000 1.763 181 N HA 0.000 4.728 4.740 -0.021 0.000 0.220 181 N CA 0.000 53.059 53.050 0.015 0.000 0.885 181 N CB 0.000 38.487 38.487 -0.000 0.000 1.341 181 N HN 0.000 nan 8.380 nan 0.000 0.667