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 2qxu_1_E DATA FIRST_RESID 3 DATA SEQUENCE HNPVVMVHGI GGASFNFAGI KSYLVSQGWS RDKLYAVDFW DKTGTNYNNG DATA SEQUENCE PVLSRFVQKV LDETGAKKVD IVAHSMGGAN TLYYIKNLDG GNKVANVVTL DATA SEQUENCE GGANRLTTGK ALPGTDPNQK ILYTSIYSSA DMIVMNYLSR LDGARNVQIH DATA SEQUENCE GVGHIGLLYS SQVNSLIKEG 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 0.000 175.300 175.328 -0.046 0.000 0.993 3 H CA 0.000 55.926 56.048 -0.203 0.000 1.023 3 H CB 0.000 29.439 29.762 -0.538 0.000 1.292 4 N N 2.238 121.041 118.700 0.171 0.000 2.399 4 N HA 0.157 4.897 4.740 0.000 0.000 0.250 4 N C -2.380 173.236 175.510 0.176 0.000 1.272 4 N CA -1.456 51.669 53.050 0.126 0.000 0.928 4 N CB 0.371 38.919 38.487 0.102 0.000 1.158 4 N HN 0.304 nan 8.380 nan 0.000 0.463 5 P HA 0.081 nan 4.420 nan 0.000 0.269 5 P C -0.629 176.774 177.300 0.170 0.000 1.215 5 P CA -0.065 63.143 63.100 0.179 0.000 0.780 5 P CB 0.664 32.420 31.700 0.094 0.000 0.898 6 V N 3.498 123.543 119.914 0.218 0.000 2.417 6 V HA 0.254 4.374 4.120 0.000 0.000 0.291 6 V C 0.014 176.177 176.094 0.116 0.000 1.024 6 V CA -0.560 61.818 62.300 0.129 0.000 0.861 6 V CB 1.956 33.821 31.823 0.071 0.000 0.985 6 V HN 0.195 nan 8.190 nan 0.000 0.436 7 V N 6.483 126.421 119.914 0.041 0.000 2.347 7 V HA 0.449 4.569 4.120 0.000 0.000 0.280 7 V C 0.061 176.074 176.094 -0.134 0.000 1.021 7 V CA -0.352 61.974 62.300 0.043 0.000 0.847 7 V CB 1.432 33.296 31.823 0.069 0.000 0.990 7 V HN 0.829 nan 8.190 nan 0.000 0.444 8 M N 5.314 124.732 119.600 -0.303 0.000 2.157 8 M HA 0.517 4.997 4.480 0.000 0.000 0.354 8 M C -0.870 175.015 176.300 -0.693 0.000 1.170 8 M CA -0.538 54.294 55.300 -0.779 0.000 1.060 8 M CB 1.703 33.476 32.600 -1.379 0.000 1.615 8 M HN 0.334 nan 8.290 nan 0.000 0.460 9 V N 2.983 122.619 119.914 -0.464 0.000 2.350 9 V HA 0.256 4.376 4.120 0.000 0.000 0.285 9 V C -0.205 176.022 176.094 0.222 0.000 1.014 9 V CA -0.908 61.301 62.300 -0.151 0.000 0.831 9 V CB 0.349 32.164 31.823 -0.014 0.000 1.000 9 V HN 0.902 nan 8.190 nan 0.000 0.433 10 H N 2.824 122.082 119.070 0.313 0.000 2.597 10 H HA 0.783 5.339 4.556 0.000 0.000 0.370 10 H C 0.493 175.985 175.328 0.274 0.000 1.281 10 H CA 0.204 56.460 56.048 0.346 0.000 1.422 10 H CB 0.909 30.756 29.762 0.142 0.000 1.524 10 H HN 0.631 nan 8.280 nan 0.000 0.607 11 G N -0.030 109.065 108.800 0.490 0.000 2.857 11 G HA2 0.388 4.348 3.960 0.000 0.000 0.217 11 G HA3 0.388 4.348 3.960 0.000 0.000 0.217 11 G C -0.326 174.765 174.900 0.318 0.000 1.357 11 G CA -1.218 44.068 45.100 0.311 0.000 1.033 11 G HN 0.733 nan 8.290 nan 0.000 0.571 12 I N 1.403 122.064 120.570 0.151 0.000 2.741 12 I HA 0.173 4.343 4.170 0.000 0.000 0.288 12 I C 1.603 177.771 176.117 0.085 0.000 1.192 12 I CA 1.742 63.098 61.300 0.094 0.000 1.426 12 I CB 0.415 38.440 38.000 0.041 0.000 1.367 12 I HN 0.907 nan 8.210 nan 0.000 0.563 13 G N 4.253 113.081 108.800 0.047 0.000 2.168 13 G HA2 -0.208 3.752 3.960 0.000 0.000 0.263 13 G HA3 -0.208 3.752 3.960 0.000 0.000 0.263 13 G C 0.505 175.342 174.900 -0.105 0.000 0.977 13 G CA 0.105 45.204 45.100 -0.002 0.000 0.659 13 G HN 0.999 nan 8.290 nan 0.000 0.533 14 G N -1.013 107.661 108.800 -0.211 0.000 2.537 14 G HA2 0.941 4.902 3.960 0.000 0.000 0.297 14 G HA3 0.941 4.902 3.960 0.000 0.000 0.297 14 G C -0.055 174.146 174.900 -1.165 0.000 1.310 14 G CA 0.357 45.131 45.100 -0.543 0.000 1.027 14 G HN 1.743 nan 8.290 nan 0.000 0.505 15 A N -1.659 120.455 122.820 -1.177 0.000 2.608 15 A HA 0.595 4.915 4.320 0.000 0.000 0.292 15 A C 1.036 178.236 177.584 -0.641 0.000 1.066 15 A CA 0.537 51.963 52.037 -1.017 0.000 0.676 15 A CB 0.597 18.901 19.000 -1.160 0.000 1.277 15 A HN 1.699 nan 8.150 nan 0.000 0.413 16 S N 0.231 115.783 115.700 -0.246 0.000 2.407 16 S HA -0.246 4.224 4.470 0.000 0.000 0.235 16 S C 1.532 176.164 174.600 0.054 0.000 1.036 16 S CA 2.387 60.589 58.200 0.002 0.000 1.013 16 S CB -1.018 62.193 63.200 0.019 0.000 0.820 16 S HN 1.709 nan 8.310 nan 0.000 0.476 17 F N 2.661 122.646 119.950 0.059 0.000 2.451 17 F HA 0.236 4.763 4.527 0.000 0.000 0.299 17 F C 1.508 177.311 175.800 0.005 0.000 1.101 17 F CA 0.192 58.217 58.000 0.041 0.000 1.436 17 F CB -1.330 37.678 39.000 0.014 0.000 1.074 17 F HN 0.041 nan 8.300 nan 0.000 0.553 18 N N 0.726 119.322 118.700 -0.173 0.000 2.364 18 N HA -0.159 4.581 4.740 0.000 0.000 0.183 18 N C 0.861 176.097 175.510 -0.456 0.000 1.022 18 N CA 1.073 53.951 53.050 -0.286 0.000 0.883 18 N CB -0.655 37.431 38.487 -0.669 0.000 0.965 18 N HN 0.403 nan 8.380 nan 0.000 0.438 19 F N 0.266 120.171 119.950 -0.075 0.000 2.660 19 F HA 0.366 4.893 4.527 0.000 0.000 0.302 19 F C 1.848 177.644 175.800 -0.007 0.000 1.103 19 F CA -0.503 57.445 58.000 -0.087 0.000 1.340 19 F CB -0.267 38.686 39.000 -0.079 0.000 1.048 19 F HN -0.059 nan 8.300 nan 0.000 0.551 20 A N 0.664 123.592 122.820 0.180 0.000 1.892 20 A HA -0.144 4.176 4.320 0.000 0.000 0.218 20 A C 2.625 180.300 177.584 0.152 0.000 1.188 20 A CA 2.094 54.234 52.037 0.172 0.000 0.631 20 A CB -1.377 17.733 19.000 0.182 0.000 0.822 20 A HN 0.430 nan 8.150 nan 0.000 0.447 21 G N -0.140 108.767 108.800 0.178 0.000 2.421 21 G HA2 -0.161 3.799 3.960 0.000 0.000 0.216 21 G HA3 -0.161 3.799 3.960 0.000 0.000 0.216 21 G C 1.395 176.364 174.900 0.114 0.000 1.171 21 G CA 1.136 46.337 45.100 0.168 0.000 0.775 21 G HN 0.370 nan 8.290 nan 0.000 0.543 22 I N 1.042 121.651 120.570 0.065 0.000 2.226 22 I HA -0.102 4.068 4.170 0.000 0.000 0.245 22 I C 2.509 178.685 176.117 0.099 0.000 1.100 22 I CA 1.321 62.671 61.300 0.083 0.000 1.374 22 I CB -0.961 37.103 38.000 0.107 0.000 1.057 22 I HN 0.226 nan 8.210 nan 0.000 0.413 23 K N 0.962 121.418 120.400 0.094 0.000 2.032 23 K HA -0.150 4.170 4.320 0.000 0.000 0.209 23 K C 2.320 178.948 176.600 0.046 0.000 1.048 23 K CA 1.916 58.233 56.287 0.050 0.000 0.927 23 K CB 0.045 32.586 32.500 0.070 0.000 0.712 23 K HN 0.109 nan 8.250 nan 0.000 0.441 24 S N -0.172 115.575 115.700 0.078 0.000 2.382 24 S HA -0.174 4.296 4.470 0.000 0.000 0.228 24 S C 1.574 176.215 174.600 0.069 0.000 1.027 24 S CA 1.288 59.531 58.200 0.071 0.000 0.991 24 S CB -0.461 62.790 63.200 0.084 0.000 0.823 24 S HN 0.440 nan 8.310 nan 0.000 0.469 25 Y N 2.385 122.677 120.300 -0.012 0.000 2.114 25 Y HA -0.090 4.460 4.550 0.000 0.000 0.284 25 Y C 1.857 177.725 175.900 -0.054 0.000 1.143 25 Y CA 1.317 59.399 58.100 -0.030 0.000 1.135 25 Y CB -0.590 37.836 38.460 -0.056 0.000 0.980 25 Y HN 0.126 nan 8.280 nan 0.000 0.499 26 L N -0.880 120.182 121.223 -0.269 0.000 2.042 26 L HA -0.236 4.104 4.340 0.000 0.000 0.210 26 L C 2.391 179.208 176.870 -0.089 0.000 1.076 26 L CA 1.273 55.842 54.840 -0.450 0.000 0.749 26 L CB -0.862 40.830 42.059 -0.612 0.000 0.893 26 L HN 0.150 nan 8.230 nan 0.000 0.432 27 V N -0.028 119.878 119.914 -0.013 0.000 2.392 27 V HA -0.288 3.832 4.120 0.000 0.000 0.249 27 V C 2.667 178.782 176.094 0.035 0.000 1.059 27 V CA 2.058 64.400 62.300 0.071 0.000 1.051 27 V CB -0.687 31.163 31.823 0.046 0.000 0.658 27 V HN 0.665 nan 8.190 nan 0.000 0.455 28 S N -0.602 115.067 115.700 -0.051 0.000 2.507 28 S HA -0.154 4.316 4.470 0.000 0.000 0.235 28 S C 1.562 176.121 174.600 -0.068 0.000 0.988 28 S CA 0.818 58.982 58.200 -0.059 0.000 0.944 28 S CB -0.202 62.953 63.200 -0.075 0.000 0.762 28 S HN 0.610 nan 8.310 nan 0.000 0.526 29 Q N 0.282 120.041 119.800 -0.069 0.000 2.198 29 Q HA 0.355 4.695 4.340 0.000 0.000 0.209 29 Q C 1.206 177.340 176.000 0.223 0.000 0.848 29 Q CA 0.567 56.401 55.803 0.051 0.000 0.974 29 Q CB 0.539 29.265 28.738 -0.020 0.000 1.115 29 Q HN 0.755 nan 8.270 nan 0.000 0.494 30 G N -0.557 108.353 108.800 0.182 0.000 2.184 30 G HA2 -0.167 3.793 3.960 0.000 0.000 0.206 30 G HA3 -0.167 3.793 3.960 0.000 0.000 0.206 30 G C -0.253 174.718 174.900 0.119 0.000 0.995 30 G CA -0.613 44.553 45.100 0.110 0.000 0.651 30 G HN 0.209 nan 8.290 nan 0.000 0.511 31 W N 1.620 122.924 121.300 0.005 0.000 2.251 31 W HA 0.576 5.236 4.660 0.000 0.000 0.329 31 W C 0.325 176.857 176.519 0.021 0.000 1.234 31 W CA 0.062 57.419 57.345 0.020 0.000 1.228 31 W CB 1.283 30.680 29.460 -0.104 0.000 1.135 31 W HN 0.106 nan 8.180 nan 0.000 0.576 32 S N 2.578 118.403 115.700 0.207 0.000 2.474 32 S HA 0.026 4.496 4.470 0.000 0.000 0.276 32 S C 1.144 175.809 174.600 0.107 0.000 1.227 32 S CA -0.586 57.684 58.200 0.117 0.000 1.050 32 S CB 1.363 64.607 63.200 0.074 0.000 0.939 32 S HN 0.433 nan 8.310 nan 0.000 0.490 33 R N 3.074 123.612 120.500 0.064 0.000 2.133 33 R HA -0.169 4.171 4.340 0.000 0.000 0.247 33 R C 0.709 176.989 176.300 -0.033 0.000 1.151 33 R CA 1.939 58.054 56.100 0.024 0.000 0.971 33 R CB -0.347 29.960 30.300 0.012 0.000 0.866 33 R HN 0.568 nan 8.270 nan 0.000 0.447 34 D N -0.236 120.141 120.400 -0.039 0.000 2.363 34 D HA -0.033 4.607 4.640 0.000 0.000 0.226 34 D C 0.443 176.658 176.300 -0.141 0.000 1.020 34 D CA 0.723 54.657 54.000 -0.110 0.000 0.892 34 D CB 0.214 40.979 40.800 -0.059 0.000 0.900 34 D HN 0.351 nan 8.370 nan 0.000 0.531 35 K N 0.216 120.607 120.400 -0.015 0.000 2.455 35 K HA 0.271 4.591 4.320 0.000 0.000 0.206 35 K C -0.048 176.673 176.600 0.201 0.000 1.027 35 K CA -0.051 56.322 56.287 0.143 0.000 1.113 35 K CB 1.014 33.623 32.500 0.182 0.000 0.850 35 K HN -0.052 nan 8.250 nan 0.000 0.503 36 L N 1.768 122.994 121.223 0.005 0.000 2.316 36 L HA 0.438 4.778 4.340 0.000 0.000 0.280 36 L C -1.060 175.785 176.870 -0.041 0.000 1.006 36 L CA -1.017 53.861 54.840 0.064 0.000 0.836 36 L CB 0.585 42.657 42.059 0.021 0.000 1.221 36 L HN -0.010 nan 8.230 nan 0.000 0.418 37 Y N 1.699 122.018 120.300 0.033 0.000 2.509 37 Y HA 0.761 5.311 4.550 0.000 0.000 0.341 37 Y C 0.209 176.155 175.900 0.076 0.000 1.038 37 Y CA -1.031 57.132 58.100 0.104 0.000 1.089 37 Y CB 2.196 40.736 38.460 0.132 0.000 1.241 37 Y HN 0.521 nan 8.280 nan 0.000 0.468 38 A N 1.858 124.823 122.820 0.243 0.000 2.375 38 A HA 0.618 4.938 4.320 0.000 0.000 0.295 38 A C -1.266 176.155 177.584 -0.272 0.000 1.066 38 A CA -0.723 51.272 52.037 -0.070 0.000 0.722 38 A CB 1.018 19.995 19.000 -0.038 0.000 1.206 38 A HN 0.630 nan 8.150 nan 0.000 0.435 39 V N 1.802 121.224 119.914 -0.820 0.000 3.083 39 V HA 0.396 4.516 4.120 0.000 0.000 0.306 39 V C -0.668 174.972 176.094 -0.757 0.000 1.077 39 V CA -0.165 61.308 62.300 -1.378 0.000 1.073 39 V CB 1.425 32.145 31.823 -1.838 0.000 1.081 39 V HN 0.838 nan 8.190 nan 0.000 0.474 40 D N 3.854 123.876 120.400 -0.630 0.000 2.469 40 D HA 0.301 4.941 4.640 0.000 0.000 0.251 40 D C -1.146 175.027 176.300 -0.213 0.000 1.173 40 D CA -0.027 53.827 54.000 -0.243 0.000 0.882 40 D CB 1.261 42.019 40.800 -0.070 0.000 1.129 40 D HN 0.327 nan 8.370 nan 0.000 0.549 41 F N 2.473 122.476 119.950 0.087 0.000 2.410 41 F HA 0.164 4.691 4.527 0.000 0.000 0.348 41 F C 1.810 177.600 175.800 -0.016 0.000 1.106 41 F CA -0.968 56.965 58.000 -0.112 0.000 1.163 41 F CB 0.615 39.438 39.000 -0.295 0.000 1.129 41 F HN 0.469 nan 8.300 nan 0.000 0.516 42 W N 0.611 122.047 121.300 0.227 0.000 2.476 42 W HA -0.023 4.637 4.660 0.000 0.000 0.281 42 W C 0.082 176.677 176.519 0.126 0.000 1.230 42 W CA 0.313 57.741 57.345 0.138 0.000 1.287 42 W CB -0.505 29.010 29.460 0.093 0.000 1.108 42 W HN 0.361 nan 8.180 nan 0.000 0.567 43 D N 2.542 122.528 120.400 -0.689 0.000 2.402 43 D HA 0.047 4.687 4.640 0.000 0.000 0.235 43 D C 1.012 177.184 176.300 -0.212 0.000 1.226 43 D CA 0.153 53.796 54.000 -0.595 0.000 0.918 43 D CB 0.858 40.962 40.800 -1.160 0.000 1.043 43 D HN -0.248 nan 8.370 nan 0.000 0.506 44 K N 1.658 122.050 120.400 -0.014 0.000 2.555 44 K HA -0.024 4.296 4.320 0.000 0.000 0.193 44 K C 1.535 178.132 176.600 -0.004 0.000 1.032 44 K CA 0.430 56.738 56.287 0.034 0.000 1.004 44 K CB -0.317 32.217 32.500 0.056 0.000 0.804 44 K HN 0.522 nan 8.250 nan 0.000 0.496 45 T N -3.097 111.423 114.554 -0.057 0.000 3.100 45 T HA 0.126 4.476 4.350 0.000 0.000 0.253 45 T C 1.301 175.935 174.700 -0.111 0.000 1.118 45 T CA 0.522 62.587 62.100 -0.060 0.000 1.058 45 T CB -0.018 68.820 68.868 -0.050 0.000 0.953 45 T HN 0.263 nan 8.240 nan 0.000 0.515 46 G N 2.523 111.212 108.800 -0.184 0.000 2.221 46 G HA2 -0.270 3.690 3.960 0.000 0.000 0.265 46 G HA3 -0.270 3.690 3.960 0.000 0.000 0.265 46 G C 0.191 174.901 174.900 -0.317 0.000 1.041 46 G CA 0.392 45.323 45.100 -0.281 0.000 0.807 46 G HN 1.202 nan 8.290 nan 0.000 0.502 47 T N -1.994 112.383 114.554 -0.295 0.000 2.930 47 T HA 0.322 4.672 4.350 0.000 0.000 0.306 47 T C 1.508 175.990 174.700 -0.363 0.000 1.045 47 T CA 0.230 62.179 62.100 -0.252 0.000 1.134 47 T CB 1.093 69.876 68.868 -0.143 0.000 0.961 47 T HN 0.102 nan 8.240 nan 0.000 0.545 48 N N 0.940 119.399 118.700 -0.402 0.000 2.166 48 N HA -0.116 4.624 4.740 0.000 0.000 0.186 48 N C 1.348 176.457 175.510 -0.669 0.000 1.019 48 N CA 1.107 53.754 53.050 -0.672 0.000 0.856 48 N CB -0.811 37.051 38.487 -1.041 0.000 0.993 48 N HN 0.811 nan 8.380 nan 0.000 0.426 49 Y N 2.201 122.189 120.300 -0.519 0.000 2.102 49 Y HA -0.246 4.304 4.550 0.000 0.000 0.280 49 Y C 1.893 177.686 175.900 -0.178 0.000 1.178 49 Y CA 1.827 59.759 58.100 -0.279 0.000 1.146 49 Y CB -0.317 38.053 38.460 -0.150 0.000 0.968 49 Y HN 0.082 nan 8.280 nan 0.000 0.504 50 N N -0.259 118.284 118.700 -0.262 0.000 2.305 50 N HA -0.104 4.636 4.740 0.000 0.000 0.179 50 N C 1.305 176.588 175.510 -0.378 0.000 1.019 50 N CA 1.174 54.038 53.050 -0.311 0.000 0.869 50 N CB -0.476 37.792 38.487 -0.365 0.000 1.000 50 N HN 0.387 nan 8.380 nan 0.000 0.431 51 N N 0.760 119.130 118.700 -0.550 0.000 2.270 51 N HA -0.020 4.720 4.740 0.000 0.000 0.181 51 N C 1.790 177.098 175.510 -0.336 0.000 1.016 51 N CA 0.795 53.412 53.050 -0.722 0.000 0.870 51 N CB -0.656 36.969 38.487 -1.436 0.000 0.979 51 N HN 0.245 nan 8.380 nan 0.000 0.431 52 G N 1.842 110.504 108.800 -0.231 0.000 2.491 52 G HA2 -0.187 3.773 3.960 0.000 0.000 0.218 52 G HA3 -0.187 3.773 3.960 0.000 0.000 0.218 52 G C -0.737 174.225 174.900 0.103 0.000 1.180 52 G CA 0.678 45.824 45.100 0.077 0.000 0.774 52 G HN 0.346 nan 8.290 nan 0.000 0.562 53 P HA 0.008 nan 4.420 nan 0.000 0.217 53 P C 2.154 179.498 177.300 0.074 0.000 1.151 53 P CA 0.580 63.720 63.100 0.067 0.000 0.828 53 P CB -0.035 31.675 31.700 0.017 0.000 0.788 54 V N -0.203 119.765 119.914 0.089 0.000 2.295 54 V HA -0.225 3.895 4.120 0.000 0.000 0.246 54 V C 2.370 178.539 176.094 0.124 0.000 1.049 54 V CA 1.669 64.062 62.300 0.155 0.000 1.024 54 V CB -1.256 30.719 31.823 0.254 0.000 0.648 54 V HN 0.065 nan 8.190 nan 0.000 0.447 55 L N 0.196 121.491 121.223 0.120 0.000 2.046 55 L HA -0.140 4.200 4.340 0.000 0.000 0.208 55 L C 2.637 179.353 176.870 -0.257 0.000 1.077 55 L CA 2.429 57.238 54.840 -0.052 0.000 0.747 55 L CB -0.898 41.107 42.059 -0.090 0.000 0.896 55 L HN 0.357 nan 8.230 nan 0.000 0.432 56 S N -0.511 115.046 115.700 -0.238 0.000 2.353 56 S HA -0.237 4.233 4.470 0.000 0.000 0.222 56 S C 2.190 176.787 174.600 -0.006 0.000 1.035 56 S CA 1.564 59.684 58.200 -0.134 0.000 1.025 56 S CB -0.249 63.049 63.200 0.163 0.000 0.902 56 S HN 0.577 nan 8.310 nan 0.000 0.440 57 R N -0.904 119.622 120.500 0.043 0.000 2.096 57 R HA -0.030 4.310 4.340 0.000 0.000 0.235 57 R C 2.129 178.455 176.300 0.044 0.000 1.127 57 R CA 1.547 57.679 56.100 0.054 0.000 0.968 57 R CB -0.569 29.779 30.300 0.079 0.000 0.861 57 R HN 0.512 nan 8.270 nan 0.000 0.440 58 F N 1.106 120.995 119.950 -0.102 0.000 2.134 58 F HA -0.189 4.338 4.527 0.000 0.000 0.299 58 F C 2.120 177.814 175.800 -0.176 0.000 1.097 58 F CA 1.218 59.137 58.000 -0.134 0.000 1.264 58 F CB -0.163 38.735 39.000 -0.169 0.000 1.001 58 F HN -0.287 nan 8.300 nan 0.000 0.479 59 V N 0.007 119.884 119.914 -0.061 0.000 2.295 59 V HA -0.313 3.807 4.120 0.000 0.000 0.246 59 V C 2.314 178.320 176.094 -0.147 0.000 1.049 59 V CA 2.076 64.297 62.300 -0.133 0.000 1.024 59 V CB -0.791 30.992 31.823 -0.068 0.000 0.648 59 V HN 0.328 nan 8.190 nan 0.000 0.447 60 Q N 0.582 120.337 119.800 -0.074 0.000 2.135 60 Q HA -0.231 4.109 4.340 0.000 0.000 0.204 60 Q C 2.169 178.093 176.000 -0.128 0.000 0.981 60 Q CA 1.998 57.765 55.803 -0.059 0.000 0.856 60 Q CB -0.401 28.331 28.738 -0.009 0.000 0.902 60 Q HN 0.611 nan 8.270 nan 0.000 0.425 61 K N -1.114 119.169 120.400 -0.194 0.000 2.026 61 K HA -0.096 4.224 4.320 0.000 0.000 0.208 61 K C 1.858 178.259 176.600 -0.332 0.000 1.048 61 K CA 1.364 57.507 56.287 -0.239 0.000 0.929 61 K CB -0.069 32.256 32.500 -0.291 0.000 0.713 61 K HN 0.132 nan 8.250 nan 0.000 0.439 62 V N 1.766 121.365 119.914 -0.525 0.000 2.295 62 V HA -0.265 3.855 4.120 0.000 0.000 0.246 62 V C 2.282 178.166 176.094 -0.351 0.000 1.049 62 V CA 1.643 63.538 62.300 -0.675 0.000 1.024 62 V CB -0.350 30.932 31.823 -0.903 0.000 0.648 62 V HN 0.328 nan 8.190 nan 0.000 0.447 63 L N -0.317 120.767 121.223 -0.231 0.000 2.046 63 L HA -0.192 4.148 4.340 0.000 0.000 0.208 63 L C 2.396 179.209 176.870 -0.095 0.000 1.077 63 L CA 1.650 56.415 54.840 -0.125 0.000 0.747 63 L CB -0.797 41.216 42.059 -0.076 0.000 0.896 63 L HN 0.341 nan 8.230 nan 0.000 0.432 64 D N 0.064 120.404 120.400 -0.099 0.000 2.097 64 D HA -0.178 4.462 4.640 0.000 0.000 0.195 64 D C 2.113 178.379 176.300 -0.058 0.000 0.989 64 D CA 1.180 55.140 54.000 -0.067 0.000 0.827 64 D CB -0.092 40.671 40.800 -0.062 0.000 0.966 64 D HN 0.374 nan 8.370 nan 0.000 0.456 65 E N -0.435 119.719 120.200 -0.078 0.000 2.204 65 E HA -0.097 4.253 4.350 0.000 0.000 0.194 65 E C 1.851 178.449 176.600 -0.004 0.000 0.989 65 E CA 1.383 57.762 56.400 -0.035 0.000 0.824 65 E CB 0.122 29.808 29.700 -0.023 0.000 0.756 65 E HN 0.387 nan 8.360 nan 0.000 0.477 66 T N -4.434 110.107 114.554 -0.022 0.000 3.015 66 T HA 0.255 4.605 4.350 0.000 0.000 0.250 66 T C 1.598 176.296 174.700 -0.004 0.000 1.057 66 T CA 0.432 62.537 62.100 0.008 0.000 1.066 66 T CB 0.802 69.680 68.868 0.017 0.000 0.959 66 T HN 0.211 nan 8.240 nan 0.000 0.488 67 G N 1.654 110.442 108.800 -0.020 0.000 2.159 67 G HA2 -0.043 3.917 3.960 0.000 0.000 0.256 67 G HA3 -0.043 3.917 3.960 0.000 0.000 0.256 67 G C 0.336 175.227 174.900 -0.017 0.000 0.977 67 G CA 0.039 45.129 45.100 -0.017 0.000 0.652 67 G HN 1.173 nan 8.290 nan 0.000 0.531 68 A N -0.277 122.531 122.820 -0.019 0.000 2.366 68 A HA 0.708 5.028 4.320 0.000 0.000 0.249 68 A C 1.323 178.897 177.584 -0.017 0.000 1.084 68 A CA 1.108 53.137 52.037 -0.014 0.000 0.794 68 A CB 0.548 19.543 19.000 -0.008 0.000 1.034 68 A HN 0.463 nan 8.150 nan 0.000 0.491 69 K N -0.130 120.263 120.400 -0.011 0.000 2.166 69 K HA 0.059 4.380 4.320 0.000 0.000 0.201 69 K C 0.073 176.669 176.600 -0.006 0.000 1.052 69 K CA 1.014 57.295 56.287 -0.010 0.000 0.969 69 K CB -0.034 32.461 32.500 -0.008 0.000 0.761 69 K HN 0.671 nan 8.250 nan 0.000 0.459 70 K N 0.466 120.865 120.400 -0.001 0.000 2.509 70 K HA 0.274 4.594 4.320 0.000 0.000 0.266 70 K C -1.103 175.505 176.600 0.013 0.000 0.987 70 K CA -0.940 55.351 56.287 0.007 0.000 0.868 70 K CB 2.570 35.074 32.500 0.007 0.000 1.421 70 K HN -0.058 nan 8.250 nan 0.000 0.444 71 V N -2.090 117.837 119.914 0.021 0.000 3.019 71 V HA 0.599 4.719 4.120 0.000 0.000 0.317 71 V C -0.894 175.224 176.094 0.039 0.000 1.094 71 V CA -0.760 61.556 62.300 0.025 0.000 1.000 71 V CB 1.889 33.713 31.823 0.002 0.000 1.060 71 V HN 0.591 nan 8.190 nan 0.000 0.443 72 D N 1.378 121.810 120.400 0.053 0.000 2.272 72 D HA 0.677 5.317 4.640 0.000 0.000 0.247 72 D C -0.773 175.540 176.300 0.021 0.000 0.990 72 D CA -0.181 53.844 54.000 0.042 0.000 0.931 72 D CB 1.959 42.809 40.800 0.083 0.000 1.195 72 D HN 0.464 nan 8.370 nan 0.000 0.477 73 I N 1.198 121.766 120.570 -0.003 0.000 2.498 73 I HA 0.297 4.467 4.170 0.000 0.000 0.290 73 I C -0.593 175.505 176.117 -0.031 0.000 1.032 73 I CA -0.777 60.512 61.300 -0.018 0.000 1.073 73 I CB 1.804 39.811 38.000 0.013 0.000 1.251 73 I HN 0.023 nan 8.210 nan 0.000 0.426 74 V N 5.218 125.086 119.914 -0.076 0.000 2.376 74 V HA 0.768 4.888 4.120 0.000 0.000 0.287 74 V C 0.137 176.213 176.094 -0.031 0.000 1.015 74 V CA -0.513 61.759 62.300 -0.047 0.000 0.834 74 V CB 1.529 33.302 31.823 -0.083 0.000 1.001 74 V HN 0.873 nan 8.190 nan 0.000 0.428 75 A N 3.706 126.583 122.820 0.095 0.000 2.374 75 A HA 0.792 5.112 4.320 0.000 0.000 0.317 75 A C -0.968 176.780 177.584 0.274 0.000 1.094 75 A CA -0.574 51.569 52.037 0.177 0.000 0.765 75 A CB 1.444 20.514 19.000 0.117 0.000 1.268 75 A HN 0.894 nan 8.150 nan 0.000 0.438 76 H N 1.579 120.784 119.070 0.225 0.000 2.495 76 H HA 0.542 5.098 4.556 0.000 0.000 0.348 76 H C 0.557 175.930 175.328 0.076 0.000 1.113 76 H CA 0.584 56.689 56.048 0.095 0.000 1.195 76 H CB 1.531 31.276 29.762 -0.028 0.000 1.521 76 H HN 0.974 nan 8.280 nan 0.000 0.509 77 S N 2.557 117.992 115.700 -0.441 0.000 4.112 77 S HA -0.373 4.097 4.470 0.000 0.000 0.602 77 S C 1.526 176.090 174.600 -0.059 0.000 1.939 77 S CA 1.644 59.711 58.200 -0.222 0.000 4.230 77 S CB -1.023 62.076 63.200 -0.168 0.000 0.245 77 S HN 0.804 nan 8.310 nan 0.000 0.530 78 M N 2.827 122.414 119.600 -0.021 0.000 2.346 78 M HA 0.066 4.546 4.480 0.000 0.000 0.263 78 M C 1.874 178.153 176.300 -0.034 0.000 1.064 78 M CA 2.240 57.516 55.300 -0.040 0.000 1.083 78 M CB -1.127 31.441 32.600 -0.053 0.000 1.399 78 M HN 0.617 nan 8.290 nan 0.000 0.435 79 G N -1.075 107.745 108.800 0.033 0.000 2.462 79 G HA2 -0.142 3.818 3.960 0.000 0.000 0.220 79 G HA3 -0.142 3.818 3.960 0.000 0.000 0.220 79 G C 1.473 176.409 174.900 0.060 0.000 1.121 79 G CA 0.713 45.854 45.100 0.068 0.000 0.758 79 G HN 0.619 nan 8.290 nan 0.000 0.559 80 G N 0.937 109.767 108.800 0.050 0.000 2.394 80 G HA2 0.105 4.065 3.960 0.000 0.000 0.215 80 G HA3 0.105 4.065 3.960 0.000 0.000 0.215 80 G C 2.016 176.949 174.900 0.056 0.000 1.165 80 G CA 1.354 46.492 45.100 0.064 0.000 0.784 80 G HN 0.576 nan 8.290 nan 0.000 0.535 81 A N 1.446 124.272 122.820 0.011 0.000 1.902 81 A HA -0.087 4.233 4.320 0.000 0.000 0.217 81 A C 2.278 179.885 177.584 0.037 0.000 1.181 81 A CA 1.850 53.892 52.037 0.007 0.000 0.623 81 A CB -0.440 18.533 19.000 -0.045 0.000 0.818 81 A HN 0.335 nan 8.150 nan 0.000 0.443 82 N N -0.098 118.590 118.700 -0.020 0.000 2.120 82 N HA -0.109 4.631 4.740 0.000 0.000 0.188 82 N C 1.721 177.311 175.510 0.134 0.000 1.024 82 N CA 1.937 54.968 53.050 -0.031 0.000 0.852 82 N CB -0.911 37.453 38.487 -0.204 0.000 1.003 82 N HN 0.486 nan 8.380 nan 0.000 0.424 83 T N 1.851 116.489 114.554 0.140 0.000 2.708 83 T HA 0.015 4.365 4.350 0.000 0.000 0.266 83 T C 2.129 176.984 174.700 0.259 0.000 1.037 83 T CA 0.630 62.860 62.100 0.217 0.000 1.146 83 T CB -0.243 68.727 68.868 0.171 0.000 0.865 83 T HN 0.131 nan 8.240 nan 0.000 0.435 84 L N -0.351 120.994 121.223 0.203 0.000 2.201 84 L HA -0.066 4.274 4.340 0.000 0.000 0.212 84 L C 2.307 179.273 176.870 0.160 0.000 1.105 84 L CA 1.223 56.167 54.840 0.174 0.000 0.775 84 L CB -0.461 41.669 42.059 0.118 0.000 0.913 84 L HN 0.302 nan 8.230 nan 0.000 0.440 85 Y N -0.707 119.637 120.300 0.073 0.000 2.220 85 Y HA -0.331 4.219 4.550 0.000 0.000 0.291 85 Y C 2.611 178.571 175.900 0.100 0.000 1.129 85 Y CA 1.512 59.647 58.100 0.058 0.000 1.161 85 Y CB -0.299 38.179 38.460 0.030 0.000 0.997 85 Y HN 0.173 nan 8.280 nan 0.000 0.522 86 Y N 0.462 120.834 120.300 0.121 0.000 2.145 86 Y HA -0.252 4.298 4.550 0.000 0.000 0.286 86 Y C 2.005 177.890 175.900 -0.025 0.000 1.145 86 Y CA 1.889 60.018 58.100 0.049 0.000 1.148 86 Y CB -0.754 37.763 38.460 0.096 0.000 0.981 86 Y HN 0.186 nan 8.280 nan 0.000 0.507 87 I N 0.207 120.682 120.570 -0.157 0.000 2.252 87 I HA -0.248 3.922 4.170 0.000 0.000 0.245 87 I C 2.604 178.610 176.117 -0.185 0.000 1.102 87 I CA 1.659 62.811 61.300 -0.247 0.000 1.385 87 I CB -0.385 37.590 38.000 -0.041 0.000 1.064 87 I HN 0.157 nan 8.210 nan 0.000 0.414 88 K N 1.162 121.477 120.400 -0.142 0.000 2.044 88 K HA -0.089 4.231 4.320 0.000 0.000 0.204 88 K C 1.434 177.906 176.600 -0.214 0.000 1.049 88 K CA 1.773 57.971 56.287 -0.148 0.000 0.945 88 K CB 0.053 32.485 32.500 -0.113 0.000 0.724 88 K HN 0.344 nan 8.250 nan 0.000 0.440 89 N N -0.657 117.830 118.700 -0.355 0.000 2.294 89 N HA 0.147 4.887 4.740 0.000 0.000 0.186 89 N C 0.522 175.870 175.510 -0.271 0.000 1.107 89 N CA -0.278 52.550 53.050 -0.370 0.000 0.884 89 N CB 0.656 38.764 38.487 -0.631 0.000 1.030 89 N HN 0.007 nan 8.380 nan 0.000 0.482 90 L N 0.172 121.250 121.223 -0.241 0.000 2.674 90 L HA 0.252 4.592 4.340 0.000 0.000 0.182 90 L C 0.497 177.284 176.870 -0.139 0.000 1.867 90 L CA -0.350 54.428 54.840 -0.102 0.000 2.994 90 L CB 0.043 42.153 42.059 0.085 0.000 2.945 90 L HN 0.132 nan 8.230 nan 0.000 0.729 91 D N -0.680 119.643 120.400 -0.127 0.000 2.462 91 D HA 0.048 4.688 4.640 0.000 0.000 0.221 91 D C 1.154 177.233 176.300 -0.368 0.000 1.173 91 D CA 0.199 54.104 54.000 -0.157 0.000 0.831 91 D CB 0.404 41.198 40.800 -0.010 0.000 1.001 91 D HN 0.522 nan 8.370 nan 0.000 0.499 92 G N 0.677 108.915 108.800 -0.936 0.000 2.813 92 G HA2 0.002 3.963 3.960 0.000 0.000 0.209 92 G HA3 0.002 3.963 3.960 0.000 0.000 0.209 92 G C 1.504 176.122 174.900 -0.471 0.000 1.150 92 G CA 0.344 44.719 45.100 -1.209 0.000 0.785 92 G HN 0.370 nan 8.290 nan 0.000 0.535 93 G N 1.644 110.253 108.800 -0.319 0.000 2.485 93 G HA2 -0.266 3.694 3.960 0.000 0.000 0.221 93 G HA3 -0.266 3.694 3.960 0.000 0.000 0.221 93 G C 1.377 176.214 174.900 -0.105 0.000 1.115 93 G CA 1.290 46.291 45.100 -0.165 0.000 0.751 93 G HN 0.629 nan 8.290 nan 0.000 0.567 94 N N -1.069 117.570 118.700 -0.100 0.000 2.197 94 N HA 0.128 4.868 4.740 0.000 0.000 0.228 94 N C 0.876 176.362 175.510 -0.040 0.000 1.212 94 N CA -0.158 52.858 53.050 -0.056 0.000 0.883 94 N CB 0.310 38.771 38.487 -0.044 0.000 1.107 94 N HN 0.231 nan 8.380 nan 0.000 0.519 95 K N 0.006 120.379 120.400 -0.045 0.000 2.402 95 K HA 0.286 4.606 4.320 0.000 0.000 0.204 95 K C -0.495 176.124 176.600 0.031 0.000 1.056 95 K CA 0.000 56.291 56.287 0.007 0.000 1.069 95 K CB 1.775 34.309 32.500 0.056 0.000 0.888 95 K HN -0.066 nan 8.250 nan 0.000 0.546 96 V N 0.725 120.640 119.914 0.002 0.000 2.540 96 V HA 0.387 4.507 4.120 0.000 0.000 0.302 96 V C 0.285 176.359 176.094 -0.033 0.000 1.035 96 V CA -0.453 61.851 62.300 0.007 0.000 0.873 96 V CB 1.536 33.366 31.823 0.012 0.000 0.992 96 V HN 0.181 nan 8.190 nan 0.000 0.428 97 A N 4.105 126.909 122.820 -0.028 0.000 1.997 97 A HA 0.375 4.695 4.320 0.000 0.000 0.214 97 A C 0.704 178.243 177.584 -0.075 0.000 1.458 97 A CA 0.245 52.261 52.037 -0.034 0.000 0.692 97 A CB 0.095 19.096 19.000 0.001 0.000 1.145 97 A HN 0.677 nan 8.150 nan 0.000 0.515 98 N N -0.050 118.618 118.700 -0.053 0.000 2.372 98 N HA 0.527 5.267 4.740 0.000 0.000 0.291 98 N C -1.521 173.922 175.510 -0.111 0.000 1.024 98 N CA -0.071 52.933 53.050 -0.077 0.000 0.873 98 N CB 2.227 40.719 38.487 0.008 0.000 1.206 98 N HN 0.062 nan 8.380 nan 0.000 0.486 99 V N 1.788 121.579 119.914 -0.206 0.000 2.540 99 V HA 0.496 4.616 4.120 0.000 0.000 0.302 99 V C -0.268 175.801 176.094 -0.043 0.000 1.035 99 V CA -0.751 61.451 62.300 -0.163 0.000 0.873 99 V CB 2.150 33.765 31.823 -0.347 0.000 0.992 99 V HN 0.319 nan 8.190 nan 0.000 0.428 100 V N 3.566 123.490 119.914 0.017 0.000 2.525 100 V HA 0.613 4.733 4.120 0.000 0.000 0.299 100 V C 0.065 176.209 176.094 0.083 0.000 1.034 100 V CA -0.469 61.864 62.300 0.055 0.000 0.863 100 V CB 2.228 34.068 31.823 0.027 0.000 0.999 100 V HN 1.017 nan 8.190 nan 0.000 0.423 101 T N 3.129 117.751 114.554 0.113 0.000 2.888 101 T HA 0.833 5.183 4.350 0.000 0.000 0.284 101 T C -0.755 174.008 174.700 0.105 0.000 1.017 101 T CA -0.721 61.448 62.100 0.116 0.000 1.022 101 T CB 1.581 70.520 68.868 0.119 0.000 1.013 101 T HN 0.376 nan 8.240 nan 0.000 0.465 102 L N 2.388 123.674 121.223 0.104 0.000 2.316 102 L HA 0.617 4.957 4.340 0.000 0.000 0.280 102 L C 1.198 178.080 176.870 0.021 0.000 1.006 102 L CA -0.928 53.968 54.840 0.093 0.000 0.836 102 L CB 1.159 43.310 42.059 0.155 0.000 1.221 102 L HN 1.164 nan 8.230 nan 0.000 0.418 103 G N 2.185 111.022 108.800 0.063 0.000 2.305 103 G HA2 -0.233 3.727 3.960 0.000 0.000 0.287 103 G HA3 -0.233 3.727 3.960 0.000 0.000 0.287 103 G C 0.581 175.472 174.900 -0.016 0.000 1.036 103 G CA 0.177 45.312 45.100 0.058 0.000 0.887 103 G HN 0.943 nan 8.290 nan 0.000 0.505 104 G N -0.582 108.215 108.800 -0.005 0.000 2.340 104 G HA2 0.586 4.546 3.960 0.000 0.000 0.245 104 G HA3 0.586 4.546 3.960 0.000 0.000 0.245 104 G C 0.769 175.625 174.900 -0.073 0.000 1.294 104 G CA 0.473 45.555 45.100 -0.030 0.000 0.896 104 G HN 1.612 nan 8.290 nan 0.000 0.522 105 A N 3.182 125.951 122.820 -0.085 0.000 3.117 105 A HA 0.190 4.510 4.320 0.000 0.000 0.255 105 A C 1.672 179.190 177.584 -0.109 0.000 1.583 105 A CA -0.517 51.444 52.037 -0.127 0.000 1.234 105 A CB -0.408 18.524 19.000 -0.114 0.000 1.076 105 A HN 0.639 nan 8.150 nan 0.000 0.653 106 N N 1.219 119.861 118.700 -0.097 0.000 2.104 106 N HA -0.177 4.563 4.740 0.000 0.000 0.190 106 N C 1.411 176.875 175.510 -0.077 0.000 1.024 106 N CA 1.250 54.261 53.050 -0.065 0.000 0.853 106 N CB -0.210 38.246 38.487 -0.053 0.000 1.008 106 N HN 0.638 nan 8.380 nan 0.000 0.424 107 R N 0.653 121.078 120.500 -0.126 0.000 2.357 107 R HA 0.103 4.443 4.340 0.000 0.000 0.202 107 R C 1.694 177.952 176.300 -0.070 0.000 1.047 107 R CA 0.150 56.190 56.100 -0.101 0.000 1.034 107 R CB -0.203 30.015 30.300 -0.137 0.000 0.875 107 R HN 0.268 nan 8.270 nan 0.000 0.473 108 L N -0.298 120.879 121.223 -0.077 0.000 2.465 108 L HA -0.082 4.258 4.340 0.000 0.000 0.224 108 L C 1.394 178.254 176.870 -0.017 0.000 1.145 108 L CA 0.972 55.780 54.840 -0.054 0.000 0.834 108 L CB -0.078 41.938 42.059 -0.072 0.000 0.944 108 L HN 0.171 nan 8.230 nan 0.000 0.451 109 T N -3.057 111.498 114.554 0.000 0.000 3.138 109 T HA 0.083 4.433 4.350 0.000 0.000 0.245 109 T C 0.622 175.342 174.700 0.032 0.000 0.982 109 T CA 0.470 62.602 62.100 0.053 0.000 1.134 109 T CB 0.825 69.750 68.868 0.095 0.000 1.032 109 T HN 0.179 nan 8.240 nan 0.000 0.442 110 T N -0.864 113.690 114.554 0.000 0.000 2.802 110 T HA 0.534 4.884 4.350 0.000 0.000 0.311 110 T C -0.101 174.572 174.700 -0.045 0.000 1.405 110 T CA 0.035 62.123 62.100 -0.019 0.000 1.016 110 T CB 1.450 70.303 68.868 -0.024 0.000 1.352 110 T HN 0.128 nan 8.240 nan 0.000 0.498 111 G N 1.401 110.173 108.800 -0.046 0.000 3.126 111 G HA2 0.292 4.252 3.960 0.000 0.000 0.224 111 G HA3 0.292 4.252 3.960 0.000 0.000 0.224 111 G C 0.090 174.941 174.900 -0.082 0.000 1.142 111 G CA -0.156 44.910 45.100 -0.056 0.000 0.759 111 G HN 0.570 nan 8.290 nan 0.000 0.550 112 K N 0.486 120.827 120.400 -0.099 0.000 2.156 112 K HA 0.604 4.924 4.320 0.000 0.000 0.254 112 K C -0.501 175.950 176.600 -0.249 0.000 0.950 112 K CA -0.744 55.464 56.287 -0.132 0.000 0.849 112 K CB 2.349 34.794 32.500 -0.090 0.000 1.100 112 K HN -0.014 nan 8.250 nan 0.000 0.434 113 A N 4.332 126.952 122.820 -0.333 0.000 2.915 113 A HA 0.193 4.513 4.320 0.000 0.000 0.292 113 A C 0.174 177.515 177.584 -0.405 0.000 1.632 113 A CA -0.474 51.124 52.037 -0.732 0.000 1.337 113 A CB -0.867 17.785 19.000 -0.579 0.000 1.111 113 A HN 0.665 nan 8.150 nan 0.000 0.569 114 L N 3.656 124.725 121.223 -0.257 0.000 2.628 114 L HA 0.022 4.362 4.340 0.000 0.000 0.274 114 L C -0.821 176.151 176.870 0.170 0.000 1.209 114 L CA -0.926 53.914 54.840 0.000 0.000 0.930 114 L CB 0.416 42.498 42.059 0.037 0.000 1.183 114 L HN 0.518 nan 8.230 nan 0.000 0.492 115 P HA -0.040 nan 4.420 nan 0.000 0.223 115 P C 0.839 178.185 177.300 0.078 0.000 1.151 115 P CA 1.256 64.424 63.100 0.112 0.000 0.787 115 P CB 0.455 32.188 31.700 0.056 0.000 0.788 116 G N -0.173 108.655 108.800 0.047 0.000 2.615 116 G HA2 -0.174 3.786 3.960 0.000 0.000 0.218 116 G HA3 -0.174 3.786 3.960 0.000 0.000 0.218 116 G C 0.396 175.288 174.900 -0.013 0.000 1.339 116 G CA 0.317 45.418 45.100 0.002 0.000 0.884 116 G HN 0.317 nan 8.290 nan 0.000 0.559 117 T N -2.919 111.618 114.554 -0.028 0.000 3.091 117 T HA 0.378 4.729 4.350 0.000 0.000 0.277 117 T C 0.170 174.858 174.700 -0.020 0.000 0.996 117 T CA 1.016 63.100 62.100 -0.027 0.000 0.897 117 T CB 0.585 69.429 68.868 -0.039 0.000 1.109 117 T HN 0.676 nan 8.240 nan 0.000 0.534 118 D N 3.726 124.116 120.400 -0.016 0.000 2.352 118 D HA 0.206 4.846 4.640 0.000 0.000 0.245 118 D C -1.003 175.294 176.300 -0.005 0.000 1.224 118 D CA -2.199 51.794 54.000 -0.012 0.000 0.879 118 D CB 1.889 42.682 40.800 -0.011 0.000 1.057 118 D HN 0.088 nan 8.370 nan 0.000 0.491 119 P HA -0.103 nan 4.420 nan 0.000 0.223 119 P C 0.479 177.779 177.300 0.000 0.000 1.144 119 P CA 0.656 63.755 63.100 -0.002 0.000 0.783 119 P CB 0.572 32.269 31.700 -0.004 0.000 0.771 120 N N -0.827 117.873 118.700 -0.000 0.000 2.299 120 N HA 0.022 4.762 4.740 0.000 0.000 0.187 120 N C 0.340 175.853 175.510 0.004 0.000 1.099 120 N CA 0.461 53.511 53.050 0.001 0.000 0.867 120 N CB 0.358 38.844 38.487 -0.001 0.000 0.974 120 N HN 0.224 nan 8.380 nan 0.000 0.477 121 Q N 0.908 120.711 119.800 0.005 0.000 2.331 121 Q HA 0.235 4.575 4.340 0.000 0.000 0.249 121 Q C -1.533 174.474 176.000 0.012 0.000 0.913 121 Q CA -0.363 55.445 55.803 0.008 0.000 0.874 121 Q CB 1.091 29.831 28.738 0.004 0.000 1.384 121 Q HN -0.146 nan 8.270 nan 0.000 0.427 122 K N 3.387 123.801 120.400 0.023 0.000 2.295 122 K HA 0.332 4.652 4.320 0.000 0.000 0.270 122 K C 0.003 176.624 176.600 0.035 0.000 1.011 122 K CA -0.325 55.986 56.287 0.040 0.000 0.953 122 K CB 0.662 33.197 32.500 0.059 0.000 0.956 122 K HN 0.623 nan 8.250 nan 0.000 0.477 123 I N 3.904 124.500 120.570 0.044 0.000 2.618 123 I HA -0.035 4.135 4.170 0.000 0.000 0.284 123 I C 0.182 176.275 176.117 -0.040 0.000 1.146 123 I CA 0.054 61.326 61.300 -0.046 0.000 1.425 123 I CB 0.155 38.108 38.000 -0.079 0.000 1.383 123 I HN 0.267 nan 8.210 nan 0.000 0.562 124 L N 7.301 128.445 121.223 -0.131 0.000 2.307 124 L HA 0.415 4.755 4.340 0.000 0.000 0.282 124 L C -0.956 175.803 176.870 -0.185 0.000 1.051 124 L CA -0.611 54.209 54.840 -0.033 0.000 0.804 124 L CB 0.793 42.855 42.059 0.006 0.000 1.197 124 L HN 0.406 nan 8.230 nan 0.000 0.431 125 Y N 0.250 120.574 120.300 0.040 0.000 2.485 125 Y HA 0.503 5.053 4.550 0.000 0.000 0.345 125 Y C 0.045 175.973 175.900 0.047 0.000 0.998 125 Y CA -0.867 57.259 58.100 0.044 0.000 1.059 125 Y CB 2.430 40.915 38.460 0.041 0.000 1.234 125 Y HN 0.345 nan 8.280 nan 0.000 0.461 126 T N 1.449 116.124 114.554 0.202 0.000 2.985 126 T HA 0.226 4.576 4.350 0.000 0.000 0.315 126 T C -0.813 173.973 174.700 0.144 0.000 1.001 126 T CA -0.760 61.422 62.100 0.136 0.000 1.016 126 T CB 0.883 69.799 68.868 0.081 0.000 0.993 126 T HN 0.502 nan 8.240 nan 0.000 0.454 127 S N 4.581 120.378 115.700 0.162 0.000 2.420 127 S HA 0.522 4.992 4.470 0.000 0.000 0.313 127 S C 0.002 174.714 174.600 0.187 0.000 1.079 127 S CA -0.801 57.514 58.200 0.192 0.000 1.104 127 S CB -0.201 63.126 63.200 0.213 0.000 0.969 127 S HN 0.491 nan 8.310 nan 0.000 0.471 128 I N 6.993 127.630 120.570 0.111 0.000 2.336 128 I HA 0.426 4.596 4.170 0.000 0.000 0.292 128 I C -0.419 175.725 176.117 0.045 0.000 0.991 128 I CA -0.619 60.660 61.300 -0.034 0.000 1.227 128 I CB 0.499 38.473 38.000 -0.043 0.000 1.366 128 I HN 0.729 nan 8.210 nan 0.000 0.466 129 Y N 2.688 122.972 120.300 -0.027 0.000 2.597 129 Y HA 0.683 5.233 4.550 0.000 0.000 0.340 129 Y C -0.518 175.350 175.900 -0.054 0.000 1.097 129 Y CA -1.289 56.794 58.100 -0.029 0.000 1.037 129 Y CB 1.348 39.791 38.460 -0.028 0.000 1.305 129 Y HN 0.419 nan 8.280 nan 0.000 0.463 130 S N 0.366 116.125 115.700 0.099 0.000 2.482 130 S HA 0.360 4.830 4.470 0.000 0.000 0.303 130 S C 0.711 175.355 174.600 0.073 0.000 1.091 130 S CA -0.094 58.110 58.200 0.007 0.000 1.057 130 S CB 1.099 64.311 63.200 0.021 0.000 1.031 130 S HN 1.083 nan 8.310 nan 0.000 0.485 131 S N 3.590 119.294 115.700 0.006 0.000 2.469 131 S HA -0.002 4.468 4.470 0.000 0.000 0.238 131 S C 1.414 176.073 174.600 0.098 0.000 0.998 131 S CA 0.680 58.930 58.200 0.084 0.000 0.957 131 S CB -0.339 62.947 63.200 0.144 0.000 0.764 131 S HN 0.925 nan 8.310 nan 0.000 0.514 132 A N 0.794 123.665 122.820 0.085 0.000 2.308 132 A HA 0.237 4.557 4.320 0.000 0.000 0.217 132 A C 0.656 178.285 177.584 0.075 0.000 1.216 132 A CA -0.183 51.902 52.037 0.080 0.000 0.864 132 A CB -0.171 18.877 19.000 0.080 0.000 0.902 132 A HN 0.422 nan 8.150 nan 0.000 0.499 133 D N 0.709 121.158 120.400 0.082 0.000 2.382 133 D HA 0.105 4.745 4.640 0.000 0.000 0.259 133 D C 0.759 177.074 176.300 0.026 0.000 1.224 133 D CA 0.154 54.203 54.000 0.082 0.000 0.894 133 D CB 0.520 41.385 40.800 0.108 0.000 1.127 133 D HN 0.165 nan 8.370 nan 0.000 0.487 134 M N 4.142 123.747 119.600 0.008 0.000 2.428 134 M HA 0.026 4.506 4.480 0.000 0.000 0.239 134 M C 0.955 177.204 176.300 -0.085 0.000 1.121 134 M CA -0.118 55.170 55.300 -0.019 0.000 1.019 134 M CB 0.371 32.974 32.600 0.005 0.000 1.485 134 M HN 0.447 nan 8.290 nan 0.000 0.484 135 I N -0.661 119.789 120.570 -0.200 0.000 2.899 135 I HA 0.125 4.295 4.170 0.000 0.000 0.257 135 I C 0.825 176.744 176.117 -0.331 0.000 1.115 135 I CA 0.728 61.822 61.300 -0.344 0.000 1.451 135 I CB -0.164 37.397 38.000 -0.732 0.000 1.251 135 I HN -0.173 nan 8.210 nan 0.000 0.456 136 V N 3.454 123.145 119.914 -0.371 0.000 2.334 136 V HA 0.308 4.428 4.120 0.000 0.000 0.281 136 V C 0.309 176.317 176.094 -0.142 0.000 1.016 136 V CA -0.421 61.739 62.300 -0.234 0.000 0.832 136 V CB 1.260 32.968 31.823 -0.192 0.000 0.999 136 V HN 0.177 nan 8.190 nan 0.000 0.439 137 M N 3.912 123.433 119.600 -0.131 0.000 2.249 137 M HA 0.123 4.603 4.480 0.000 0.000 0.340 137 M C 1.281 177.498 176.300 -0.138 0.000 1.166 137 M CA -0.007 55.258 55.300 -0.059 0.000 1.115 137 M CB 0.198 32.844 32.600 0.077 0.000 1.606 137 M HN 0.553 nan 8.290 nan 0.000 0.448 138 N N 1.419 120.074 118.700 -0.075 0.000 2.272 138 N HA -0.199 4.541 4.740 0.000 0.000 0.185 138 N C 1.324 176.646 175.510 -0.313 0.000 1.014 138 N CA 1.414 54.323 53.050 -0.234 0.000 0.870 138 N CB -0.534 37.863 38.487 -0.151 0.000 0.975 138 N HN 0.762 nan 8.380 nan 0.000 0.433 139 Y N 0.048 120.226 120.300 -0.203 0.000 2.333 139 Y HA 0.052 4.602 4.550 0.000 0.000 0.290 139 Y C 1.782 177.582 175.900 -0.167 0.000 1.144 139 Y CA 0.849 58.843 58.100 -0.176 0.000 1.228 139 Y CB -0.648 37.747 38.460 -0.108 0.000 0.985 139 Y HN -0.049 nan 8.280 nan 0.000 0.542 140 L N -0.342 120.378 121.223 -0.838 0.000 2.313 140 L HA -0.054 4.286 4.340 0.000 0.000 0.214 140 L C 2.204 178.859 176.870 -0.358 0.000 1.119 140 L CA 0.938 55.368 54.840 -0.682 0.000 0.809 140 L CB -0.354 41.309 42.059 -0.661 0.000 0.933 140 L HN 0.216 nan 8.230 nan 0.000 0.449 141 S N -1.249 114.242 115.700 -0.347 0.000 2.439 141 S HA 0.097 4.567 4.470 0.000 0.000 0.224 141 S C 0.887 175.343 174.600 -0.240 0.000 1.029 141 S CA 0.059 58.106 58.200 -0.255 0.000 0.946 141 S CB 0.085 63.141 63.200 -0.240 0.000 0.797 141 S HN 0.225 nan 8.310 nan 0.000 0.504 142 R N 1.586 121.874 120.500 -0.353 0.000 2.489 142 R HA 0.269 4.609 4.340 0.000 0.000 0.287 142 R C -0.723 175.511 176.300 -0.111 0.000 1.053 142 R CA 0.317 56.291 56.100 -0.210 0.000 1.036 142 R CB 0.036 30.209 30.300 -0.212 0.000 0.966 142 R HN 0.292 nan 8.270 nan 0.000 0.432 143 L N 2.841 124.022 121.223 -0.069 0.000 2.346 143 L HA 0.263 4.603 4.340 0.000 0.000 0.276 143 L C -0.246 176.577 176.870 -0.079 0.000 1.006 143 L CA -1.010 53.770 54.840 -0.101 0.000 0.817 143 L CB 2.018 43.973 42.059 -0.173 0.000 1.272 143 L HN 0.348 nan 8.230 nan 0.000 0.421 144 D N 2.543 122.896 120.400 -0.078 0.000 2.401 144 D HA 0.314 4.954 4.640 0.000 0.000 0.254 144 D C 1.062 177.323 176.300 -0.065 0.000 1.192 144 D CA 1.238 55.206 54.000 -0.053 0.000 0.885 144 D CB 1.372 42.145 40.800 -0.043 0.000 1.147 144 D HN 0.835 nan 8.370 nan 0.000 0.478 145 G N 1.209 109.991 108.800 -0.031 0.000 2.213 145 G HA2 -0.145 3.815 3.960 0.000 0.000 0.236 145 G HA3 -0.145 3.815 3.960 0.000 0.000 0.236 145 G C 0.497 175.400 174.900 0.005 0.000 0.991 145 G CA 0.165 45.255 45.100 -0.017 0.000 0.629 145 G HN 0.840 nan 8.290 nan 0.000 0.517 146 A N -0.098 122.717 122.820 -0.008 0.000 2.252 146 A HA 0.810 5.130 4.320 0.000 0.000 0.305 146 A C 0.649 178.284 177.584 0.084 0.000 1.097 146 A CA 0.270 52.342 52.037 0.057 0.000 0.849 146 A CB 0.518 19.536 19.000 0.031 0.000 1.142 146 A HN 0.772 nan 8.150 nan 0.000 0.499 147 R N 1.686 122.255 120.500 0.114 0.000 2.220 147 R HA 0.124 4.464 4.340 0.000 0.000 0.340 147 R C -1.167 175.198 176.300 0.108 0.000 1.076 147 R CA -0.266 55.891 56.100 0.094 0.000 0.920 147 R CB -0.153 30.198 30.300 0.085 0.000 1.062 147 R HN 0.720 nan 8.270 nan 0.000 0.469 148 N N 4.008 122.779 118.700 0.119 0.000 2.422 148 N HA 0.190 4.930 4.740 0.000 0.000 0.266 148 N C -1.127 174.432 175.510 0.082 0.000 1.007 148 N CA -0.305 52.866 53.050 0.202 0.000 0.941 148 N CB 2.213 40.867 38.487 0.279 0.000 1.115 148 N HN 0.238 nan 8.380 nan 0.000 0.492 149 V N 2.221 122.079 119.914 -0.094 0.000 2.407 149 V HA 0.271 4.391 4.120 0.000 0.000 0.291 149 V C 0.128 175.777 176.094 -0.742 0.000 1.018 149 V CA -0.811 61.324 62.300 -0.275 0.000 0.842 149 V CB 1.746 33.469 31.823 -0.166 0.000 0.996 149 V HN 0.563 nan 8.190 nan 0.000 0.426 150 Q N 4.827 124.222 119.800 -0.675 0.000 2.241 150 Q HA 0.738 5.078 4.340 0.000 0.000 0.254 150 Q C -0.746 174.944 176.000 -0.517 0.000 0.917 150 Q CA -0.505 54.803 55.803 -0.824 0.000 0.919 150 Q CB 1.795 30.291 28.738 -0.403 0.000 1.237 150 Q HN 0.888 nan 8.270 nan 0.000 0.434 151 I N -0.690 119.578 120.570 -0.504 0.000 3.170 151 I HA 0.620 4.790 4.170 0.000 0.000 0.312 151 I C -1.120 174.692 176.117 -0.508 0.000 1.085 151 I CA -1.152 59.926 61.300 -0.370 0.000 0.999 151 I CB 2.008 39.895 38.000 -0.188 0.000 1.233 151 I HN 0.638 nan 8.210 nan 0.000 0.467 152 H N -0.554 118.502 119.070 -0.024 0.000 2.834 152 H HA 0.673 5.229 4.556 0.000 0.000 0.369 152 H C 0.629 175.960 175.328 0.006 0.000 1.174 152 H CA 0.208 56.256 56.048 0.001 0.000 1.165 152 H CB 1.829 31.594 29.762 0.004 0.000 1.820 152 H HN 1.016 nan 8.280 nan 0.000 0.558 153 G N -0.249 108.642 108.800 0.152 0.000 2.779 153 G HA2 -0.354 3.606 3.960 0.000 0.000 0.230 153 G HA3 -0.354 3.606 3.960 0.000 0.000 0.230 153 G C 0.092 175.030 174.900 0.063 0.000 1.243 153 G CA 0.368 45.521 45.100 0.089 0.000 0.769 153 G HN 0.586 nan 8.290 nan 0.000 0.516 154 V N 2.856 122.800 119.914 0.049 0.000 2.599 154 V HA 0.474 4.594 4.120 0.000 0.000 0.300 154 V C 1.586 177.717 176.094 0.060 0.000 1.034 154 V CA 0.431 62.755 62.300 0.042 0.000 1.115 154 V CB 0.771 32.604 31.823 0.017 0.000 0.934 154 V HN 0.911 nan 8.190 nan 0.000 0.485 155 G N 1.461 110.304 108.800 0.070 0.000 2.580 155 G HA2 0.226 4.186 3.960 0.000 0.000 0.278 155 G HA3 0.226 4.186 3.960 0.000 0.000 0.278 155 G C 0.672 175.654 174.900 0.136 0.000 1.212 155 G CA -0.145 45.015 45.100 0.100 0.000 0.939 155 G HN 0.885 nan 8.290 nan 0.000 0.513 156 H N 0.182 119.291 119.070 0.064 0.000 2.319 156 H HA -0.106 4.450 4.556 0.000 0.000 0.297 156 H C 2.336 177.765 175.328 0.167 0.000 1.097 156 H CA 1.979 58.083 56.048 0.093 0.000 1.285 156 H CB 0.032 29.832 29.762 0.064 0.000 1.368 156 H HN 0.278 nan 8.280 nan 0.000 0.495 157 I N -0.178 120.434 120.570 0.069 0.000 2.617 157 I HA 0.009 4.179 4.170 0.000 0.000 0.256 157 I C 2.700 178.800 176.117 -0.027 0.000 1.167 157 I CA 1.125 62.405 61.300 -0.034 0.000 1.469 157 I CB -0.716 37.325 38.000 0.067 0.000 1.098 157 I HN 0.408 nan 8.210 nan 0.000 0.436 158 G N 0.464 109.297 108.800 0.055 0.000 2.498 158 G HA2 -0.174 3.786 3.960 0.000 0.000 0.219 158 G HA3 -0.174 3.786 3.960 0.000 0.000 0.219 158 G C 1.662 176.548 174.900 -0.024 0.000 1.119 158 G CA 0.378 45.524 45.100 0.077 0.000 0.766 158 G HN 0.353 nan 8.290 nan 0.000 0.552 159 L N -0.319 120.858 121.223 -0.076 0.000 2.265 159 L HA 0.029 4.369 4.340 0.000 0.000 0.215 159 L C 2.458 179.177 176.870 -0.252 0.000 1.117 159 L CA 0.431 55.208 54.840 -0.105 0.000 0.782 159 L CB -0.206 41.844 42.059 -0.016 0.000 0.914 159 L HN 0.216 nan 8.230 nan 0.000 0.441 160 L N -1.688 119.234 121.223 -0.502 0.000 2.509 160 L HA -0.065 4.275 4.340 0.000 0.000 0.222 160 L C 0.231 176.521 176.870 -0.968 0.000 1.123 160 L CA 0.357 54.676 54.840 -0.869 0.000 0.856 160 L CB 0.100 41.352 42.059 -1.345 0.000 0.985 160 L HN 0.220 nan 8.230 nan 0.000 0.456 161 Y N -1.497 118.720 120.300 -0.139 0.000 2.614 161 Y HA 0.317 4.867 4.550 0.000 0.000 0.296 161 Y C 0.280 176.124 175.900 -0.093 0.000 0.942 161 Y CA -0.653 57.385 58.100 -0.103 0.000 1.111 161 Y CB 0.723 39.133 38.460 -0.084 0.000 1.182 161 Y HN -0.156 nan 8.280 nan 0.000 0.624 162 S N -0.683 114.990 115.700 -0.046 0.000 2.519 162 S HA 0.410 4.880 4.470 0.000 0.000 0.309 162 S C 0.874 175.396 174.600 -0.129 0.000 1.100 162 S CA -0.345 57.819 58.200 -0.060 0.000 1.059 162 S CB 1.405 64.567 63.200 -0.064 0.000 1.008 162 S HN 0.306 nan 8.310 nan 0.000 0.478 163 S N 3.473 119.112 115.700 -0.102 0.000 2.382 163 S HA -0.151 4.319 4.470 0.000 0.000 0.228 163 S C 1.844 176.347 174.600 -0.162 0.000 1.027 163 S CA 1.602 59.715 58.200 -0.145 0.000 0.991 163 S CB -0.357 62.807 63.200 -0.060 0.000 0.823 163 S HN 0.882 nan 8.310 nan 0.000 0.469 164 Q N 0.804 120.542 119.800 -0.103 0.000 2.050 164 Q HA -0.115 4.225 4.340 0.000 0.000 0.202 164 Q C 2.032 177.958 176.000 -0.123 0.000 0.980 164 Q CA 1.630 57.381 55.803 -0.088 0.000 0.840 164 Q CB -0.177 28.528 28.738 -0.055 0.000 0.898 164 Q HN 0.369 nan 8.270 nan 0.000 0.424 165 V N 1.893 121.724 119.914 -0.139 0.000 2.343 165 V HA -0.275 3.845 4.120 0.000 0.000 0.247 165 V C 2.033 177.995 176.094 -0.221 0.000 1.051 165 V CA 1.925 64.135 62.300 -0.149 0.000 1.036 165 V CB -0.819 30.923 31.823 -0.135 0.000 0.654 165 V HN 0.446 nan 8.190 nan 0.000 0.451 166 N N 0.457 118.934 118.700 -0.372 0.000 2.061 166 N HA -0.156 4.584 4.740 0.000 0.000 0.193 166 N C 2.094 177.278 175.510 -0.544 0.000 1.030 166 N CA 1.935 54.549 53.050 -0.727 0.000 0.856 166 N CB -0.567 37.055 38.487 -1.441 0.000 1.023 166 N HN 0.412 nan 8.380 nan 0.000 0.424 167 S N 0.893 116.401 115.700 -0.320 0.000 2.383 167 S HA -0.001 4.469 4.470 0.000 0.000 0.229 167 S C 2.088 176.684 174.600 -0.007 0.000 1.030 167 S CA 0.646 58.818 58.200 -0.046 0.000 1.002 167 S CB -0.187 63.005 63.200 -0.013 0.000 0.829 167 S HN 0.263 nan 8.310 nan 0.000 0.467 168 L N 0.668 121.858 121.223 -0.056 0.000 2.156 168 L HA 0.004 4.344 4.340 0.000 0.000 0.208 168 L C 2.121 178.982 176.870 -0.015 0.000 1.095 168 L CA 0.837 55.660 54.840 -0.027 0.000 0.770 168 L CB -0.471 41.559 42.059 -0.050 0.000 0.914 168 L HN 0.288 nan 8.230 nan 0.000 0.439 169 I N 0.042 120.582 120.570 -0.050 0.000 2.226 169 I HA -0.333 3.837 4.170 0.000 0.000 0.245 169 I C 2.709 178.812 176.117 -0.023 0.000 1.100 169 I CA 1.363 62.636 61.300 -0.046 0.000 1.374 169 I CB -0.281 37.666 38.000 -0.089 0.000 1.057 169 I HN 0.253 nan 8.210 nan 0.000 0.413 170 K N 1.235 121.655 120.400 0.033 0.000 2.032 170 K HA -0.248 4.072 4.320 0.000 0.000 0.209 170 K C 1.976 178.670 176.600 0.156 0.000 1.048 170 K CA 1.812 58.151 56.287 0.087 0.000 0.927 170 K CB -0.076 32.559 32.500 0.225 0.000 0.712 170 K HN 0.316 nan 8.250 nan 0.000 0.441 171 E N -0.737 119.533 120.200 0.117 0.000 2.085 171 E HA -0.160 4.190 4.350 0.000 0.000 0.194 171 E C 1.998 178.659 176.600 0.103 0.000 0.994 171 E CA 1.153 57.620 56.400 0.110 0.000 0.801 171 E CB -0.210 29.534 29.700 0.075 0.000 0.743 171 E HN 0.587 nan 8.360 nan 0.000 0.453 172 G N 0.811 109.656 108.800 0.074 0.000 2.432 172 G HA2 -0.201 3.759 3.960 0.000 0.000 0.219 172 G HA3 -0.201 3.759 3.960 0.000 0.000 0.219 172 G C 1.469 176.420 174.900 0.084 0.000 1.135 172 G CA 0.339 45.478 45.100 0.065 0.000 0.767 172 G HN 0.109 nan 8.290 nan 0.000 0.550 173 L N 0.098 121.392 121.223 0.118 0.000 2.509 173 L HA 0.185 4.525 4.340 0.000 0.000 0.222 173 L C 1.428 178.474 176.870 0.293 0.000 1.123 173 L CA 0.118 55.076 54.840 0.197 0.000 0.856 173 L CB 0.023 42.205 42.059 0.205 0.000 0.985 173 L HN 0.063 nan 8.230 nan 0.000 0.456 174 N N 0.420 119.275 118.700 0.259 0.000 2.251 174 N HA 0.130 4.870 4.740 0.000 0.000 0.217 174 N C 1.091 176.685 175.510 0.140 0.000 1.124 174 N CA 0.776 53.966 53.050 0.233 0.000 0.843 174 N CB 1.084 39.716 38.487 0.243 0.000 1.024 174 N HN 0.310 nan 8.380 nan 0.000 0.501 175 G N -0.345 108.524 108.800 0.115 0.000 2.131 175 G HA2 -0.219 3.741 3.960 0.000 0.000 0.223 175 G HA3 -0.219 3.741 3.960 0.000 0.000 0.223 175 G C 0.900 175.842 174.900 0.070 0.000 0.990 175 G CA 0.064 45.211 45.100 0.078 0.000 0.671 175 G HN 0.443 nan 8.290 nan 0.000 0.521 176 G N 0.002 108.849 108.800 0.079 0.000 2.985 176 G HA2 0.505 4.465 3.960 0.000 0.000 0.209 176 G HA3 0.505 4.465 3.960 0.000 0.000 0.209 176 G C 0.992 175.931 174.900 0.065 0.000 1.165 176 G CA 1.064 46.206 45.100 0.069 0.000 0.776 176 G HN 1.131 nan 8.290 nan 0.000 0.541 177 G N -0.553 108.287 108.800 0.066 0.000 2.588 177 G HA2 0.547 4.507 3.960 0.000 0.000 0.281 177 G HA3 0.547 4.507 3.960 0.000 0.000 0.281 177 G C -0.299 174.650 174.900 0.082 0.000 1.236 177 G CA -0.372 44.773 45.100 0.076 0.000 0.969 177 G HN 0.594 nan 8.290 nan 0.000 0.504 178 Q N -1.698 118.169 119.800 0.112 0.000 2.590 178 Q HA 0.572 4.912 4.340 0.000 0.000 0.295 178 Q C -1.668 174.422 176.000 0.151 0.000 0.973 178 Q CA -1.180 54.687 55.803 0.107 0.000 0.768 178 Q CB 2.054 30.841 28.738 0.082 0.000 1.479 178 Q HN 0.427 nan 8.270 nan 0.000 0.419 179 N N 0.266 119.037 118.700 0.117 0.000 2.655 179 N HA 0.125 4.865 4.740 0.000 0.000 0.277 179 N C -0.994 174.557 175.510 0.068 0.000 1.177 179 N CA 0.149 53.271 53.050 0.120 0.000 0.882 179 N CB 2.035 40.624 38.487 0.169 0.000 1.481 179 N HN 0.816 nan 8.380 nan 0.000 0.547 180 T N -0.834 113.748 114.554 0.046 0.000 3.144 180 T HA 0.255 4.605 4.350 0.000 0.000 0.249 180 T C 0.528 175.240 174.700 0.021 0.000 1.089 180 T CA 0.046 62.164 62.100 0.031 0.000 0.989 180 T CB -0.227 68.656 68.868 0.025 0.000 0.992 180 T HN 0.357 nan 8.240 nan 0.000 0.540 181 N N 0.000 118.712 118.700 0.021 0.000 1.763 181 N HA 0.000 4.740 4.740 0.000 0.000 0.220 181 N CA 0.000 53.056 53.050 0.011 0.000 0.885 181 N CB 0.000 38.487 38.487 -0.001 0.000 1.341 181 N HN 0.000 nan 8.380 nan 0.000 0.667