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 1p37_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPIYDS LDAVRRAALV DATA SEQUENCE NMIFQIGETG AAGFTNSLRY LQQKRWDEAA VNFAKSRWYN QTPNRAKRII DATA SEQUENCE TVFRTGTWDA YKNL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.762 176.300 -0.896 0.000 1.140 1 M CA 0.000 54.759 55.300 -0.902 0.000 0.988 1 M CB 0.000 31.652 32.600 -1.579 0.000 1.302 2 N N 2.119 120.373 118.700 -0.744 0.000 3.020 2 N HA 0.457 5.194 4.740 -0.005 0.000 0.248 2 N C -0.117 175.252 175.510 -0.236 0.000 1.480 2 N CA -0.690 52.169 53.050 -0.318 0.000 0.874 2 N CB 0.239 38.689 38.487 -0.061 0.000 1.433 2 N HN 0.551 nan 8.380 nan 0.000 0.530 3 I N -0.213 120.328 120.570 -0.048 0.000 2.194 3 I HA -0.067 4.100 4.170 -0.005 0.000 0.246 3 I C 1.181 177.148 176.117 -0.250 0.000 1.093 3 I CA 1.550 62.758 61.300 -0.153 0.000 1.355 3 I CB -0.474 37.391 38.000 -0.225 0.000 1.046 3 I HN 0.600 nan 8.210 nan 0.000 0.413 4 F N 0.979 120.853 119.950 -0.126 0.000 2.102 4 F HA -0.170 4.354 4.527 -0.005 0.000 0.298 4 F C 2.512 178.357 175.800 0.075 0.000 1.105 4 F CA 1.913 59.884 58.000 -0.048 0.000 1.239 4 F CB -0.831 38.112 39.000 -0.096 0.000 0.991 4 F HN 0.110 nan 8.300 nan 0.000 0.474 5 E N -0.095 120.169 120.200 0.107 0.000 2.110 5 E HA -0.263 4.084 4.350 -0.005 0.000 0.193 5 E C 2.186 178.732 176.600 -0.091 0.000 0.988 5 E CA 1.369 57.763 56.400 -0.011 0.000 0.804 5 E CB -0.327 29.296 29.700 -0.129 0.000 0.745 5 E HN 0.448 nan 8.360 nan 0.000 0.458 6 M N 0.743 120.205 119.600 -0.229 0.000 2.067 6 M HA -0.173 4.304 4.480 -0.005 0.000 0.260 6 M C 2.128 178.350 176.300 -0.131 0.000 1.069 6 M CA 1.526 56.617 55.300 -0.348 0.000 1.117 6 M CB 0.008 32.321 32.600 -0.478 0.000 1.334 6 M HN 0.128 nan 8.290 nan 0.000 0.407 7 L N -0.100 121.069 121.223 -0.091 0.000 2.141 7 L HA -0.180 4.156 4.340 -0.005 0.000 0.209 7 L C 2.627 179.439 176.870 -0.096 0.000 1.094 7 L CA 0.902 55.680 54.840 -0.103 0.000 0.763 7 L CB -0.532 41.410 42.059 -0.195 0.000 0.908 7 L HN 0.343 nan 8.230 nan 0.000 0.437 8 R N 0.859 121.340 120.500 -0.031 0.000 2.096 8 R HA -0.147 4.190 4.340 -0.005 0.000 0.235 8 R C 1.977 178.241 176.300 -0.061 0.000 1.127 8 R CA 1.684 57.708 56.100 -0.127 0.000 0.968 8 R CB -0.539 29.751 30.300 -0.017 0.000 0.861 8 R HN 0.281 nan 8.270 nan 0.000 0.440 9 I N 0.438 121.012 120.570 0.008 0.000 2.202 9 I HA -0.232 3.934 4.170 -0.005 0.000 0.242 9 I C 1.430 177.583 176.117 0.060 0.000 1.091 9 I CA 1.532 62.865 61.300 0.055 0.000 1.368 9 I CB -0.305 37.792 38.000 0.162 0.000 1.058 9 I HN 0.198 nan 8.210 nan 0.000 0.410 10 D N 0.462 120.919 120.400 0.096 0.000 2.144 10 D HA -0.135 4.502 4.640 -0.005 0.000 0.200 10 D C 2.007 178.340 176.300 0.054 0.000 0.978 10 D CA 1.107 55.163 54.000 0.094 0.000 0.833 10 D CB -0.050 40.835 40.800 0.141 0.000 0.961 10 D HN 0.362 nan 8.370 nan 0.000 0.470 11 E N -0.048 120.160 120.200 0.013 0.000 2.431 11 E HA 0.235 4.582 4.350 -0.005 0.000 0.200 11 E C 1.354 177.955 176.600 0.001 0.000 0.995 11 E CA 0.401 56.827 56.400 0.042 0.000 0.915 11 E CB 0.894 30.620 29.700 0.042 0.000 0.930 11 E HN 0.182 nan 8.360 nan 0.000 0.496 12 G N 1.740 110.507 108.800 -0.054 0.000 2.750 12 G HA2 -0.221 3.736 3.960 -0.005 0.000 0.228 12 G HA3 -0.221 3.736 3.960 -0.005 0.000 0.228 12 G C -0.915 173.927 174.900 -0.097 0.000 1.367 12 G CA -0.119 44.934 45.100 -0.078 0.000 0.871 12 G HN 0.191 nan 8.290 nan 0.000 0.560 13 L N -0.194 120.971 121.223 -0.096 0.000 2.476 13 L HA 0.868 5.205 4.340 -0.005 0.000 0.269 13 L C -0.196 176.631 176.870 -0.071 0.000 0.965 13 L CA -0.615 54.183 54.840 -0.070 0.000 0.845 13 L CB 1.690 43.711 42.059 -0.064 0.000 1.259 13 L HN 0.831 nan 8.230 nan 0.000 0.403 14 R N 5.285 125.771 120.500 -0.024 0.000 2.574 14 R HA 0.503 4.840 4.340 -0.005 0.000 0.288 14 R C -0.095 176.257 176.300 0.086 0.000 1.004 14 R CA -0.730 55.350 56.100 -0.034 0.000 0.895 14 R CB 1.970 32.132 30.300 -0.230 0.000 1.191 14 R HN 0.714 nan 8.270 nan 0.000 0.444 15 L N 1.235 122.495 121.223 0.062 0.000 2.592 15 L HA 0.182 4.518 4.340 -0.005 0.000 0.227 15 L C 0.422 177.347 176.870 0.092 0.000 1.127 15 L CA 0.265 55.150 54.840 0.074 0.000 0.884 15 L CB -0.177 41.907 42.059 0.041 0.000 1.065 15 L HN 0.333 nan 8.230 nan 0.000 0.457 16 K N 0.907 121.381 120.400 0.123 0.000 2.328 16 K HA 0.442 4.759 4.320 -0.005 0.000 0.246 16 K C -0.427 176.300 176.600 0.212 0.000 0.955 16 K CA -0.562 55.801 56.287 0.126 0.000 0.817 16 K CB 1.235 33.792 32.500 0.094 0.000 1.208 16 K HN -0.095 nan 8.250 nan 0.000 0.432 17 I N 5.047 125.707 120.570 0.150 0.000 2.752 17 I HA 0.019 4.186 4.170 -0.005 0.000 0.289 17 I C -0.124 176.150 176.117 0.263 0.000 1.197 17 I CA 0.451 61.841 61.300 0.151 0.000 1.432 17 I CB -0.225 37.798 38.000 0.039 0.000 1.359 17 I HN 0.703 nan 8.210 nan 0.000 0.571 18 Y N 4.512 124.912 120.300 0.166 0.000 2.715 18 Y HA 0.654 5.201 4.550 -0.006 0.000 0.331 18 Y C -1.258 174.748 175.900 0.176 0.000 1.197 18 Y CA -1.559 56.635 58.100 0.157 0.000 1.079 18 Y CB 1.010 39.524 38.460 0.090 0.000 1.298 18 Y HN 0.254 nan 8.280 nan 0.000 0.477 19 K N 1.940 122.444 120.400 0.173 0.000 2.182 19 K HA 0.240 4.556 4.320 -0.005 0.000 0.262 19 K C -0.992 175.646 176.600 0.064 0.000 0.957 19 K CA -0.881 55.380 56.287 -0.043 0.000 0.842 19 K CB 1.327 33.763 32.500 -0.108 0.000 1.099 19 K HN 0.824 nan 8.250 nan 0.000 0.438 20 D N 0.381 120.750 120.400 -0.053 0.000 2.398 20 D HA -0.079 4.558 4.640 -0.005 0.000 0.264 20 D C 1.141 177.450 176.300 0.016 0.000 1.263 20 D CA -0.157 53.885 54.000 0.069 0.000 1.037 20 D CB -0.046 40.785 40.800 0.051 0.000 1.101 20 D HN 0.566 nan 8.370 nan 0.000 0.551 21 T N -3.370 111.204 114.554 0.033 0.000 3.007 21 T HA -0.108 4.239 4.350 -0.005 0.000 0.270 21 T C 1.024 175.662 174.700 -0.102 0.000 1.107 21 T CA 0.801 62.893 62.100 -0.014 0.000 1.118 21 T CB -0.209 68.669 68.868 0.016 0.000 0.889 21 T HN 0.363 nan 8.240 nan 0.000 0.506 22 E N 0.782 120.860 120.200 -0.205 0.000 2.474 22 E HA 0.263 4.610 4.350 -0.005 0.000 0.195 22 E C 1.547 177.712 176.600 -0.726 0.000 1.039 22 E CA 0.496 56.630 56.400 -0.443 0.000 0.881 22 E CB 0.204 29.585 29.700 -0.531 0.000 0.970 22 E HN 0.731 nan 8.360 nan 0.000 0.486 23 G N 1.054 109.570 108.800 -0.473 0.000 2.141 23 G HA2 -0.284 3.673 3.960 -0.005 0.000 0.242 23 G HA3 -0.284 3.673 3.960 -0.005 0.000 0.242 23 G C -0.082 174.570 174.900 -0.414 0.000 0.982 23 G CA -0.006 44.852 45.100 -0.402 0.000 0.662 23 G HN 0.299 nan 8.290 nan 0.000 0.527 24 Y N -0.606 119.579 120.300 -0.191 0.000 2.361 24 Y HA 0.566 5.113 4.550 -0.006 0.000 0.332 24 Y C 0.960 176.709 175.900 -0.253 0.000 1.101 24 Y CA -1.510 56.447 58.100 -0.239 0.000 1.137 24 Y CB 0.906 39.290 38.460 -0.126 0.000 1.207 24 Y HN 0.157 nan 8.280 nan 0.000 0.463 25 Y N 1.967 122.305 120.300 0.064 0.000 2.721 25 Y HA 0.086 4.632 4.550 -0.006 0.000 0.329 25 Y C 0.535 176.342 175.900 -0.156 0.000 1.211 25 Y CA 0.456 58.516 58.100 -0.067 0.000 1.512 25 Y CB 0.353 38.797 38.460 -0.027 0.000 1.249 25 Y HN 0.551 nan 8.280 nan 0.000 0.549 26 T N 4.628 119.071 114.554 -0.185 0.000 2.841 26 T HA 0.683 5.030 4.350 -0.005 0.000 0.296 26 T C -1.276 173.223 174.700 -0.336 0.000 1.166 26 T CA -0.731 61.172 62.100 -0.327 0.000 1.007 26 T CB 2.104 70.624 68.868 -0.581 0.000 1.253 26 T HN 0.545 nan 8.240 nan 0.000 0.511 27 I N -0.671 119.882 120.570 -0.027 0.000 3.066 27 I HA 0.549 4.716 4.170 -0.005 0.000 0.307 27 I C 0.619 176.915 176.117 0.298 0.000 1.366 27 I CA 0.335 61.754 61.300 0.199 0.000 0.972 27 I CB 1.593 39.690 38.000 0.162 0.000 1.307 27 I HN 0.903 nan 8.210 nan 0.000 0.470 28 G N 4.258 113.224 108.800 0.277 0.000 2.565 28 G HA2 -0.289 3.668 3.960 -0.005 0.000 0.295 28 G HA3 -0.289 3.668 3.960 -0.005 0.000 0.295 28 G C -0.081 174.911 174.900 0.153 0.000 1.165 28 G CA 0.452 45.659 45.100 0.179 0.000 0.977 28 G HN 0.729 nan 8.290 nan 0.000 0.546 29 I N 2.607 123.229 120.570 0.086 0.000 2.417 29 I HA 0.487 4.654 4.170 -0.005 0.000 0.283 29 I C 1.352 177.559 176.117 0.151 0.000 1.121 29 I CA 0.686 61.936 61.300 -0.084 0.000 1.211 29 I CB 0.330 37.936 38.000 -0.656 0.000 1.492 29 I HN 1.776 nan 8.210 nan 0.000 0.522 30 G N 2.854 111.824 108.800 0.284 0.000 2.179 30 G HA2 -0.345 3.612 3.960 -0.005 0.000 0.257 30 G HA3 -0.345 3.612 3.960 -0.005 0.000 0.257 30 G C 0.164 175.238 174.900 0.291 0.000 1.010 30 G CA 0.049 45.382 45.100 0.387 0.000 0.736 30 G HN 0.746 nan 8.290 nan 0.000 0.513 31 H N -0.237 118.931 119.070 0.164 0.000 2.911 31 H HA 0.524 5.077 4.556 -0.006 0.000 0.273 31 H C 0.641 175.966 175.328 -0.005 0.000 1.157 31 H CA -0.822 55.266 56.048 0.067 0.000 1.402 31 H CB 0.351 30.171 29.762 0.097 0.000 1.463 31 H HN 0.343 nan 8.280 nan 0.000 0.475 32 L N 5.689 126.621 121.223 -0.485 0.000 2.462 32 L HA 0.068 4.405 4.340 -0.005 0.000 0.272 32 L C -0.141 176.475 176.870 -0.423 0.000 1.166 32 L CA 0.499 55.132 54.840 -0.344 0.000 0.880 32 L CB 0.242 42.143 42.059 -0.263 0.000 1.142 32 L HN 0.864 nan 8.230 nan 0.000 0.473 33 L N 3.176 124.299 121.223 -0.166 0.000 2.221 33 L HA 0.267 4.603 4.340 -0.005 0.000 0.202 33 L C 0.848 177.682 176.870 -0.060 0.000 1.074 33 L CA 0.767 55.568 54.840 -0.066 0.000 0.795 33 L CB -0.040 42.044 42.059 0.041 0.000 0.960 33 L HN 0.818 nan 8.230 nan 0.000 0.458 34 T N -2.090 112.434 114.554 -0.051 0.000 2.770 34 T HA 0.186 4.532 4.350 -0.005 0.000 0.323 34 T C -0.596 174.009 174.700 -0.158 0.000 1.683 34 T CA -0.641 61.410 62.100 -0.082 0.000 1.024 34 T CB 1.390 70.254 68.868 -0.007 0.000 1.557 34 T HN -0.028 nan 8.240 nan 0.000 0.494 35 K N 0.847 121.068 120.400 -0.298 0.000 2.367 35 K HA 0.231 4.548 4.320 -0.005 0.000 0.194 35 K C 0.853 177.349 176.600 -0.174 0.000 1.027 35 K CA -0.090 55.840 56.287 -0.595 0.000 1.075 35 K CB 0.415 32.383 32.500 -0.886 0.000 0.845 35 K HN 0.459 nan 8.250 nan 0.000 0.529 36 S N 2.268 117.944 115.700 -0.040 0.000 2.560 36 S HA 0.065 4.532 4.470 -0.005 0.000 0.284 36 S C -1.576 173.116 174.600 0.153 0.000 1.327 36 S CA -1.265 56.966 58.200 0.053 0.000 1.055 36 S CB 0.661 63.894 63.200 0.055 0.000 0.868 36 S HN 0.033 nan 8.310 nan 0.000 0.506 37 P HA 0.075 nan 4.420 nan 0.000 0.245 37 P C 0.092 177.578 177.300 0.309 0.000 1.212 37 P CA 0.095 63.297 63.100 0.169 0.000 0.774 37 P CB -0.066 31.692 31.700 0.098 0.000 0.999 38 S N 0.591 116.433 115.700 0.236 0.000 2.448 38 S HA 0.153 4.620 4.470 -0.005 0.000 0.279 38 S C 1.093 175.731 174.600 0.064 0.000 1.195 38 S CA -0.708 57.582 58.200 0.149 0.000 1.051 38 S CB -0.054 63.186 63.200 0.066 0.000 0.948 38 S HN -0.106 nan 8.310 nan 0.000 0.493 39 L N 6.194 127.368 121.223 -0.082 0.000 2.083 39 L HA 0.001 4.338 4.340 -0.005 0.000 0.209 39 L C 1.915 178.624 176.870 -0.268 0.000 1.083 39 L CA 1.827 56.383 54.840 -0.474 0.000 0.752 39 L CB -0.753 41.063 42.059 -0.404 0.000 0.899 39 L HN 0.654 nan 8.230 nan 0.000 0.433 40 N N 0.273 118.898 118.700 -0.124 0.000 2.166 40 N HA -0.142 4.595 4.740 -0.005 0.000 0.186 40 N C 1.850 177.317 175.510 -0.072 0.000 1.019 40 N CA 1.499 54.499 53.050 -0.084 0.000 0.856 40 N CB -0.432 38.030 38.487 -0.043 0.000 0.993 40 N HN 0.538 nan 8.380 nan 0.000 0.426 41 A N 0.975 123.764 122.820 -0.051 0.000 1.933 41 A HA 0.006 4.323 4.320 -0.005 0.000 0.218 41 A C 2.373 179.933 177.584 -0.040 0.000 1.175 41 A CA 1.884 53.905 52.037 -0.026 0.000 0.628 41 A CB -0.732 18.271 19.000 0.006 0.000 0.814 41 A HN 0.319 nan 8.150 nan 0.000 0.444 42 A N -0.381 122.385 122.820 -0.089 0.000 1.902 42 A HA -0.150 4.167 4.320 -0.005 0.000 0.217 42 A C 2.170 179.702 177.584 -0.087 0.000 1.181 42 A CA 1.858 53.837 52.037 -0.097 0.000 0.623 42 A CB -0.412 18.437 19.000 -0.251 0.000 0.818 42 A HN 0.409 nan 8.150 nan 0.000 0.443 43 K N 0.030 120.358 120.400 -0.120 0.000 2.097 43 K HA -0.119 4.197 4.320 -0.005 0.000 0.206 43 K C 2.289 178.867 176.600 -0.037 0.000 1.049 43 K CA 1.556 57.797 56.287 -0.076 0.000 0.933 43 K CB -0.259 32.190 32.500 -0.085 0.000 0.717 43 K HN 0.437 nan 8.250 nan 0.000 0.442 44 S N 0.819 116.498 115.700 -0.034 0.000 2.368 44 S HA -0.107 4.360 4.470 -0.005 0.000 0.225 44 S C 1.651 176.248 174.600 -0.004 0.000 1.030 44 S CA 1.048 59.238 58.200 -0.017 0.000 0.999 44 S CB -0.085 63.106 63.200 -0.016 0.000 0.844 44 S HN 0.296 nan 8.310 nan 0.000 0.459 45 E N 0.856 121.056 120.200 0.001 0.000 2.110 45 E HA -0.114 4.233 4.350 -0.005 0.000 0.193 45 E C 2.062 178.686 176.600 0.040 0.000 0.988 45 E CA 0.873 57.287 56.400 0.022 0.000 0.804 45 E CB -0.590 29.126 29.700 0.026 0.000 0.745 45 E HN 0.481 nan 8.360 nan 0.000 0.458 46 L N 1.934 123.176 121.223 0.031 0.000 2.017 46 L HA -0.172 4.164 4.340 -0.005 0.000 0.208 46 L C 1.542 178.420 176.870 0.013 0.000 1.073 46 L CA 1.958 56.818 54.840 0.034 0.000 0.745 46 L CB -0.608 41.464 42.059 0.021 0.000 0.894 46 L HN -0.090 nan 8.230 nan 0.000 0.432 47 D N -0.224 120.179 120.400 0.004 0.000 2.123 47 D HA -0.251 4.386 4.640 -0.005 0.000 0.196 47 D C 2.135 178.436 176.300 0.002 0.000 0.992 47 D CA 1.611 55.611 54.000 0.000 0.000 0.833 47 D CB -0.130 40.667 40.800 -0.004 0.000 0.954 47 D HN 0.428 nan 8.370 nan 0.000 0.455 48 K N 0.649 121.053 120.400 0.007 0.000 2.057 48 K HA -0.093 4.223 4.320 -0.005 0.000 0.207 48 K C 1.989 178.595 176.600 0.009 0.000 1.049 48 K CA 1.363 57.656 56.287 0.009 0.000 0.931 48 K CB -0.055 32.453 32.500 0.013 0.000 0.714 48 K HN 0.037 nan 8.250 nan 0.000 0.440 49 A N 1.037 123.866 122.820 0.014 0.000 1.898 49 A HA -0.092 4.225 4.320 -0.005 0.000 0.216 49 A C 1.947 179.514 177.584 -0.029 0.000 1.181 49 A CA 1.253 53.288 52.037 -0.004 0.000 0.620 49 A CB -0.334 18.658 19.000 -0.014 0.000 0.819 49 A HN 0.321 nan 8.150 nan 0.000 0.442 50 I N -1.493 119.063 120.570 -0.023 0.000 3.030 50 I HA 0.108 4.275 4.170 -0.005 0.000 0.270 50 I C 1.785 177.896 176.117 -0.010 0.000 1.211 50 I CA 1.310 62.597 61.300 -0.021 0.000 1.479 50 I CB -1.453 36.538 38.000 -0.015 0.000 1.105 50 I HN 0.527 nan 8.210 nan 0.000 0.447 51 G N 2.737 111.533 108.800 -0.006 0.000 2.132 51 G HA2 -0.250 3.707 3.960 -0.005 0.000 0.228 51 G HA3 -0.250 3.707 3.960 -0.005 0.000 0.228 51 G C 0.316 175.214 174.900 -0.002 0.000 1.000 51 G CA 0.384 45.482 45.100 -0.003 0.000 0.693 51 G HN 0.603 nan 8.290 nan 0.000 0.515 52 R N -2.100 118.398 120.500 -0.002 0.000 2.733 52 R HA 0.581 4.918 4.340 -0.005 0.000 0.272 52 R C -1.154 175.145 176.300 -0.002 0.000 1.029 52 R CA -1.105 54.994 56.100 -0.002 0.000 0.888 52 R CB 0.294 30.594 30.300 -0.001 0.000 1.251 52 R HN 0.037 nan 8.270 nan 0.000 0.464 53 N N 0.979 119.678 118.700 -0.002 0.000 2.439 53 N HA 0.050 4.787 4.740 -0.005 0.000 0.243 53 N C 0.246 175.754 175.510 -0.003 0.000 1.088 53 N CA 0.147 53.195 53.050 -0.003 0.000 0.940 53 N CB 1.364 39.849 38.487 -0.004 0.000 1.180 53 N HN 0.715 nan 8.380 nan 0.000 0.505 54 T N 0.125 114.677 114.554 -0.003 0.000 3.037 54 T HA 0.054 4.400 4.350 -0.005 0.000 0.251 54 T C 0.771 175.470 174.700 -0.003 0.000 1.079 54 T CA -0.015 62.085 62.100 -0.001 0.000 1.067 54 T CB -0.097 68.771 68.868 0.001 0.000 0.948 54 T HN 0.480 nan 8.240 nan 0.000 0.496 55 N N 0.937 119.633 118.700 -0.008 0.000 2.741 55 N HA -0.162 4.575 4.740 -0.005 0.000 0.250 55 N C 0.970 176.475 175.510 -0.008 0.000 1.115 55 N CA 1.417 54.461 53.050 -0.009 0.000 0.724 55 N CB -1.586 36.897 38.487 -0.007 0.000 1.090 55 N HN 1.081 nan 8.380 nan 0.000 0.558 56 G N -2.983 105.811 108.800 -0.009 0.000 2.168 56 G HA2 -0.267 3.690 3.960 -0.005 0.000 0.263 56 G HA3 -0.267 3.690 3.960 -0.005 0.000 0.263 56 G C -0.049 174.863 174.900 0.020 0.000 0.977 56 G CA 0.552 45.650 45.100 -0.003 0.000 0.659 56 G HN 0.799 nan 8.290 nan 0.000 0.533 57 V N 1.555 121.481 119.914 0.020 0.000 2.789 57 V HA 0.815 4.931 4.120 -0.005 0.000 0.311 57 V C 0.459 176.569 176.094 0.027 0.000 1.073 57 V CA -0.428 61.891 62.300 0.030 0.000 0.921 57 V CB 1.998 33.836 31.823 0.024 0.000 1.009 57 V HN 0.728 nan 8.190 nan 0.000 0.426 58 I N 0.384 120.974 120.570 0.034 0.000 3.239 58 I HA 0.866 5.033 4.170 -0.005 0.000 0.314 58 I C 0.207 176.339 176.117 0.026 0.000 1.126 58 I CA -0.677 60.639 61.300 0.027 0.000 0.973 58 I CB 2.496 40.513 38.000 0.028 0.000 1.252 58 I HN 0.662 nan 8.210 nan 0.000 0.463 59 T N -1.197 113.369 114.554 0.021 0.000 2.847 59 T HA 0.288 4.634 4.350 -0.005 0.000 0.279 59 T C 0.764 175.478 174.700 0.024 0.000 0.984 59 T CA -0.433 61.679 62.100 0.019 0.000 0.988 59 T CB 1.763 70.639 68.868 0.014 0.000 1.040 59 T HN 0.903 nan 8.240 nan 0.000 0.528 60 K N 0.095 120.508 120.400 0.021 0.000 2.057 60 K HA -0.162 4.155 4.320 -0.005 0.000 0.207 60 K C 1.527 178.147 176.600 0.034 0.000 1.049 60 K CA 1.731 58.033 56.287 0.025 0.000 0.931 60 K CB -0.360 32.150 32.500 0.017 0.000 0.714 60 K HN 0.608 nan 8.250 nan 0.000 0.440 61 D N 0.833 121.248 120.400 0.026 0.000 2.123 61 D HA -0.157 4.480 4.640 -0.005 0.000 0.196 61 D C 1.698 178.019 176.300 0.035 0.000 0.992 61 D CA 1.285 55.301 54.000 0.027 0.000 0.833 61 D CB -0.047 40.763 40.800 0.015 0.000 0.954 61 D HN 0.350 nan 8.370 nan 0.000 0.455 62 E N 0.167 120.384 120.200 0.028 0.000 2.077 62 E HA -0.144 4.203 4.350 -0.005 0.000 0.193 62 E C 2.071 178.693 176.600 0.036 0.000 0.989 62 E CA 0.999 57.413 56.400 0.023 0.000 0.800 62 E CB -0.060 29.648 29.700 0.013 0.000 0.746 62 E HN 0.219 nan 8.360 nan 0.000 0.452 63 A N 1.321 124.171 122.820 0.051 0.000 1.902 63 A HA -0.253 4.064 4.320 -0.005 0.000 0.217 63 A C 1.922 179.589 177.584 0.139 0.000 1.181 63 A CA 1.581 53.663 52.037 0.076 0.000 0.623 63 A CB -0.427 18.613 19.000 0.067 0.000 0.818 63 A HN 0.165 nan 8.150 nan 0.000 0.443 64 E N -0.569 119.714 120.200 0.137 0.000 2.110 64 E HA -0.197 4.150 4.350 -0.005 0.000 0.193 64 E C 2.076 178.801 176.600 0.209 0.000 0.988 64 E CA 1.317 57.847 56.400 0.217 0.000 0.804 64 E CB -0.101 29.685 29.700 0.143 0.000 0.745 64 E HN 0.674 nan 8.360 nan 0.000 0.458 65 K N 1.024 121.495 120.400 0.117 0.000 2.002 65 K HA -0.155 4.162 4.320 -0.005 0.000 0.209 65 K C 2.081 178.743 176.600 0.103 0.000 1.048 65 K CA 1.075 57.412 56.287 0.083 0.000 0.930 65 K CB -0.067 32.456 32.500 0.039 0.000 0.714 65 K HN 0.083 nan 8.250 nan 0.000 0.438 66 L N 0.223 121.493 121.223 0.078 0.000 2.131 66 L HA -0.159 4.178 4.340 -0.005 0.000 0.210 66 L C 2.417 179.437 176.870 0.250 0.000 1.092 66 L CA 1.208 56.069 54.840 0.036 0.000 0.759 66 L CB -0.470 41.484 42.059 -0.174 0.000 0.903 66 L HN 0.277 nan 8.230 nan 0.000 0.435 67 F N 1.058 121.102 119.950 0.156 0.000 2.102 67 F HA -0.284 4.240 4.527 -0.005 0.000 0.298 67 F C 2.360 178.346 175.800 0.309 0.000 1.105 67 F CA 1.775 59.937 58.000 0.270 0.000 1.239 67 F CB -0.027 39.123 39.000 0.249 0.000 0.991 67 F HN 0.131 nan 8.300 nan 0.000 0.474 68 N N -0.192 118.651 118.700 0.237 0.000 2.104 68 N HA -0.256 4.480 4.740 -0.005 0.000 0.190 68 N C 1.785 177.377 175.510 0.136 0.000 1.024 68 N CA 1.603 54.764 53.050 0.186 0.000 0.853 68 N CB -0.083 38.472 38.487 0.114 0.000 1.008 68 N HN 0.435 nan 8.380 nan 0.000 0.424 69 Q N -0.145 119.733 119.800 0.131 0.000 2.084 69 Q HA -0.148 4.188 4.340 -0.005 0.000 0.202 69 Q C 1.157 177.228 176.000 0.119 0.000 0.978 69 Q CA 1.308 57.172 55.803 0.102 0.000 0.844 69 Q CB 0.064 28.851 28.738 0.081 0.000 0.898 69 Q HN 0.465 nan 8.270 nan 0.000 0.426 70 D N -0.113 120.406 120.400 0.199 0.000 2.117 70 D HA -0.123 4.514 4.640 -0.005 0.000 0.197 70 D C 1.983 178.414 176.300 0.218 0.000 0.987 70 D CA 0.905 55.043 54.000 0.231 0.000 0.829 70 D CB -0.196 40.829 40.800 0.374 0.000 0.961 70 D HN 0.046 nan 8.370 nan 0.000 0.460 71 V N 1.166 121.159 119.914 0.132 0.000 2.295 71 V HA -0.236 3.880 4.120 -0.005 0.000 0.246 71 V C 2.177 178.247 176.094 -0.041 0.000 1.049 71 V CA 1.843 64.099 62.300 -0.073 0.000 1.024 71 V CB -0.453 30.987 31.823 -0.639 0.000 0.648 71 V HN 0.089 nan 8.190 nan 0.000 0.447 72 D N 0.405 120.805 120.400 -0.001 0.000 2.092 72 D HA -0.177 4.459 4.640 -0.005 0.000 0.193 72 D C 2.144 178.446 176.300 0.003 0.000 0.994 72 D CA 1.820 55.828 54.000 0.014 0.000 0.828 72 D CB -0.243 40.584 40.800 0.045 0.000 0.963 72 D HN 0.359 nan 8.370 nan 0.000 0.450 73 A N 0.367 123.199 122.820 0.020 0.000 1.978 73 A HA -0.006 4.311 4.320 -0.005 0.000 0.220 73 A C 2.344 179.920 177.584 -0.012 0.000 1.170 73 A CA 2.354 54.394 52.037 0.005 0.000 0.636 73 A CB -0.904 18.104 19.000 0.014 0.000 0.810 73 A HN 0.328 nan 8.150 nan 0.000 0.448 74 A N -0.531 122.294 122.820 0.009 0.000 1.877 74 A HA 0.005 4.322 4.320 -0.005 0.000 0.216 74 A C 2.235 179.784 177.584 -0.058 0.000 1.186 74 A CA 1.766 53.806 52.037 0.004 0.000 0.620 74 A CB -0.973 18.085 19.000 0.096 0.000 0.822 74 A HN 0.386 nan 8.150 nan 0.000 0.443 75 V N -0.079 119.786 119.914 -0.082 0.000 2.287 75 V HA -0.297 3.820 4.120 -0.005 0.000 0.248 75 V C 2.641 178.625 176.094 -0.184 0.000 1.053 75 V CA 2.387 64.579 62.300 -0.180 0.000 1.027 75 V CB -0.857 30.886 31.823 -0.133 0.000 0.646 75 V HN 0.528 nan 8.190 nan 0.000 0.447 76 R N 0.086 120.526 120.500 -0.099 0.000 2.103 76 R HA -0.150 4.187 4.340 -0.005 0.000 0.242 76 R C 2.448 178.701 176.300 -0.078 0.000 1.142 76 R CA 1.684 57.739 56.100 -0.076 0.000 0.960 76 R CB -0.898 29.380 30.300 -0.038 0.000 0.858 76 R HN 0.610 nan 8.270 nan 0.000 0.439 77 G N 0.531 109.290 108.800 -0.070 0.000 2.408 77 G HA2 -0.218 3.739 3.960 -0.005 0.000 0.217 77 G HA3 -0.218 3.739 3.960 -0.005 0.000 0.217 77 G C 1.416 176.271 174.900 -0.074 0.000 1.150 77 G CA 0.529 45.594 45.100 -0.058 0.000 0.776 77 G HN 0.185 nan 8.290 nan 0.000 0.542 78 I N 0.425 120.924 120.570 -0.119 0.000 2.226 78 I HA -0.146 4.020 4.170 -0.005 0.000 0.245 78 I C 2.614 178.650 176.117 -0.135 0.000 1.100 78 I CA 0.748 61.964 61.300 -0.141 0.000 1.374 78 I CB -0.130 37.710 38.000 -0.266 0.000 1.057 78 I HN 0.124 nan 8.210 nan 0.000 0.413 79 L N -0.005 121.114 121.223 -0.174 0.000 2.191 79 L HA -0.172 4.164 4.340 -0.005 0.000 0.212 79 L C 2.360 179.202 176.870 -0.046 0.000 1.103 79 L CA 1.238 56.015 54.840 -0.106 0.000 0.769 79 L CB -0.493 41.506 42.059 -0.100 0.000 0.908 79 L HN 0.196 nan 8.230 nan 0.000 0.438 80 R N -0.784 119.689 120.500 -0.046 0.000 2.300 80 R HA 0.062 4.398 4.340 -0.005 0.000 0.199 80 R C 0.568 176.857 176.300 -0.017 0.000 0.920 80 R CA -0.127 55.958 56.100 -0.025 0.000 1.046 80 R CB -0.045 30.240 30.300 -0.025 0.000 0.984 80 R HN 0.188 nan 8.270 nan 0.000 0.493 81 N N 0.938 119.626 118.700 -0.020 0.000 2.414 81 N HA 0.108 4.844 4.740 -0.005 0.000 0.256 81 N C 0.349 175.860 175.510 0.002 0.000 1.029 81 N CA 0.007 53.052 53.050 -0.008 0.000 0.948 81 N CB 1.688 40.170 38.487 -0.009 0.000 1.102 81 N HN 0.048 nan 8.380 nan 0.000 0.496 82 A N 4.301 127.123 122.820 0.003 0.000 2.125 82 A HA -0.085 4.232 4.320 -0.005 0.000 0.219 82 A C 1.779 179.370 177.584 0.011 0.000 1.156 82 A CA 1.204 53.246 52.037 0.007 0.000 0.671 82 A CB -0.023 18.980 19.000 0.004 0.000 0.794 82 A HN 0.735 nan 8.150 nan 0.000 0.459 83 K N -0.921 119.485 120.400 0.011 0.000 2.361 83 K HA 0.256 4.573 4.320 -0.005 0.000 0.196 83 K C 1.168 177.784 176.600 0.027 0.000 1.039 83 K CA 0.473 56.769 56.287 0.014 0.000 1.001 83 K CB 0.057 32.565 32.500 0.014 0.000 0.795 83 K HN 0.465 nan 8.250 nan 0.000 0.495 84 L N -0.133 121.110 121.223 0.033 0.000 2.577 84 L HA 0.098 4.435 4.340 -0.005 0.000 0.225 84 L C 2.248 179.169 176.870 0.085 0.000 1.053 84 L CA 0.100 54.973 54.840 0.055 0.000 0.866 84 L CB -0.105 41.977 42.059 0.038 0.000 1.132 84 L HN -0.009 nan 8.230 nan 0.000 0.486 85 K N 1.381 121.817 120.400 0.061 0.000 2.059 85 K HA -0.194 4.123 4.320 -0.005 0.000 0.212 85 K C -0.652 176.028 176.600 0.133 0.000 1.050 85 K CA 1.956 58.297 56.287 0.090 0.000 0.927 85 K CB -0.755 31.774 32.500 0.049 0.000 0.714 85 K HN 0.135 nan 8.250 nan 0.000 0.447 86 P HA -0.169 nan 4.420 nan 0.000 0.216 86 P C 1.302 178.653 177.300 0.084 0.000 1.150 86 P CA 1.135 64.278 63.100 0.072 0.000 0.837 86 P CB -0.112 31.611 31.700 0.038 0.000 0.786 87 I N -1.635 118.993 120.570 0.096 0.000 2.163 87 I HA -0.233 3.934 4.170 -0.005 0.000 0.240 87 I C 2.490 178.687 176.117 0.133 0.000 1.081 87 I CA 1.414 62.772 61.300 0.097 0.000 1.353 87 I CB -1.916 36.143 38.000 0.097 0.000 1.054 87 I HN -0.046 nan 8.210 nan 0.000 0.407 88 Y N 2.434 122.766 120.300 0.053 0.000 2.081 88 Y HA -0.320 4.225 4.550 -0.007 0.000 0.280 88 Y C 2.371 178.305 175.900 0.057 0.000 1.163 88 Y CA 2.145 60.281 58.100 0.060 0.000 1.135 88 Y CB -0.203 38.286 38.460 0.048 0.000 0.970 88 Y HN 0.200 nan 8.280 nan 0.000 0.498 89 D N -0.700 119.789 120.400 0.149 0.000 2.178 89 D HA -0.169 4.468 4.640 -0.005 0.000 0.201 89 D C 2.378 178.673 176.300 -0.007 0.000 0.980 89 D CA 1.588 55.619 54.000 0.051 0.000 0.842 89 D CB -0.489 40.371 40.800 0.100 0.000 0.948 89 D HN 0.488 nan 8.370 nan 0.000 0.472 90 S N -0.594 115.118 115.700 0.019 0.000 2.515 90 S HA -0.005 4.462 4.470 -0.005 0.000 0.231 90 S C 0.991 175.617 174.600 0.042 0.000 0.987 90 S CA -0.030 58.188 58.200 0.030 0.000 0.936 90 S CB -0.180 63.045 63.200 0.042 0.000 0.766 90 S HN 0.099 nan 8.310 nan 0.000 0.528 91 L N 2.570 123.788 121.223 -0.008 0.000 2.416 91 L HA 0.409 4.746 4.340 -0.005 0.000 0.262 91 L C 0.474 177.306 176.870 -0.063 0.000 1.093 91 L CA -1.028 53.818 54.840 0.010 0.000 0.801 91 L CB 0.558 42.602 42.059 -0.024 0.000 1.191 91 L HN 0.358 nan 8.230 nan 0.000 0.459 92 D N 0.747 121.121 120.400 -0.043 0.000 2.377 92 D HA 0.100 4.737 4.640 -0.005 0.000 0.245 92 D C 0.710 176.933 176.300 -0.129 0.000 1.196 92 D CA -0.204 53.751 54.000 -0.076 0.000 0.962 92 D CB 1.605 42.358 40.800 -0.080 0.000 1.127 92 D HN 0.575 nan 8.370 nan 0.000 0.471 93 A N 1.088 123.846 122.820 -0.103 0.000 1.978 93 A HA -0.115 4.202 4.320 -0.005 0.000 0.220 93 A C 2.305 179.821 177.584 -0.114 0.000 1.170 93 A CA 1.394 53.381 52.037 -0.083 0.000 0.636 93 A CB -0.788 18.207 19.000 -0.008 0.000 0.810 93 A HN 0.455 nan 8.150 nan 0.000 0.448 94 V N -0.060 119.720 119.914 -0.224 0.000 2.270 94 V HA -0.247 3.870 4.120 -0.005 0.000 0.245 94 V C 2.593 178.400 176.094 -0.478 0.000 1.043 94 V CA 2.168 64.163 62.300 -0.509 0.000 1.014 94 V CB -0.804 30.573 31.823 -0.744 0.000 0.645 94 V HN 0.536 nan 8.190 nan 0.000 0.447 95 R N -0.270 120.037 120.500 -0.323 0.000 2.120 95 R HA -0.100 4.237 4.340 -0.005 0.000 0.234 95 R C 2.514 178.800 176.300 -0.023 0.000 1.123 95 R CA 1.175 57.178 56.100 -0.161 0.000 0.975 95 R CB -0.346 29.918 30.300 -0.059 0.000 0.866 95 R HN 0.469 nan 8.270 nan 0.000 0.446 96 R N 0.474 120.919 120.500 -0.091 0.000 2.081 96 R HA -0.101 4.236 4.340 -0.005 0.000 0.235 96 R C 2.371 178.722 176.300 0.085 0.000 1.131 96 R CA 1.465 57.526 56.100 -0.066 0.000 0.960 96 R CB -0.370 29.741 30.300 -0.316 0.000 0.856 96 R HN 0.208 nan 8.270 nan 0.000 0.436 97 A N 1.126 123.944 122.820 -0.003 0.000 1.908 97 A HA -0.158 4.159 4.320 -0.005 0.000 0.218 97 A C 2.360 179.915 177.584 -0.048 0.000 1.181 97 A CA 1.782 53.837 52.037 0.030 0.000 0.627 97 A CB -0.696 18.387 19.000 0.139 0.000 0.818 97 A HN 0.422 nan 8.150 nan 0.000 0.445 98 A N -0.611 122.087 122.820 -0.204 0.000 1.933 98 A HA -0.052 4.264 4.320 -0.005 0.000 0.218 98 A C 2.137 179.612 177.584 -0.182 0.000 1.175 98 A CA 1.772 53.576 52.037 -0.389 0.000 0.628 98 A CB -0.585 17.829 19.000 -0.976 0.000 0.814 98 A HN 0.718 nan 8.150 nan 0.000 0.444 99 L N -0.166 121.140 121.223 0.138 0.000 2.056 99 L HA -0.083 4.253 4.340 -0.005 0.000 0.207 99 L C 2.359 179.321 176.870 0.153 0.000 1.078 99 L CA 1.796 56.817 54.840 0.301 0.000 0.749 99 L CB -0.492 41.801 42.059 0.391 0.000 0.901 99 L HN 0.140 nan 8.230 nan 0.000 0.433 100 V N 0.444 120.442 119.914 0.141 0.000 2.343 100 V HA -0.299 3.818 4.120 -0.005 0.000 0.247 100 V C 2.559 178.698 176.094 0.075 0.000 1.051 100 V CA 1.923 64.276 62.300 0.088 0.000 1.036 100 V CB -1.022 30.840 31.823 0.063 0.000 0.654 100 V HN 0.624 nan 8.190 nan 0.000 0.451 101 N N 0.080 118.793 118.700 0.022 0.000 2.069 101 N HA -0.208 4.529 4.740 -0.005 0.000 0.191 101 N C 1.922 177.487 175.510 0.092 0.000 1.031 101 N CA 2.144 55.206 53.050 0.020 0.000 0.852 101 N CB -0.226 38.245 38.487 -0.027 0.000 1.018 101 N HN 0.415 nan 8.380 nan 0.000 0.423 102 M N -0.190 119.419 119.600 0.015 0.000 2.080 102 M HA -0.187 4.290 4.480 -0.005 0.000 0.260 102 M C 1.846 178.120 176.300 -0.043 0.000 1.068 102 M CA 1.289 56.535 55.300 -0.090 0.000 1.109 102 M CB -0.112 32.333 32.600 -0.258 0.000 1.342 102 M HN 0.088 nan 8.290 nan 0.000 0.405 103 I N -0.329 120.248 120.570 0.011 0.000 2.286 103 I HA -0.275 3.891 4.170 -0.005 0.000 0.248 103 I C 2.095 178.269 176.117 0.095 0.000 1.115 103 I CA 1.452 62.769 61.300 0.028 0.000 1.392 103 I CB -0.874 37.142 38.000 0.026 0.000 1.065 103 I HN 0.224 nan 8.210 nan 0.000 0.418 104 F N 0.896 120.844 119.950 -0.004 0.000 2.171 104 F HA -0.269 4.255 4.527 -0.006 0.000 0.300 104 F C 2.621 178.449 175.800 0.047 0.000 1.090 104 F CA 2.049 60.066 58.000 0.028 0.000 1.293 104 F CB -0.310 38.721 39.000 0.051 0.000 1.013 104 F HN 0.162 nan 8.300 nan 0.000 0.486 105 Q N 0.437 120.436 119.800 0.332 0.000 2.062 105 Q HA -0.118 4.219 4.340 -0.005 0.000 0.196 105 Q C 2.091 178.173 176.000 0.136 0.000 0.967 105 Q CA 2.004 57.966 55.803 0.264 0.000 0.832 105 Q CB -0.177 28.744 28.738 0.304 0.000 0.899 105 Q HN 0.693 nan 8.270 nan 0.000 0.442 106 I N -3.537 117.077 120.570 0.073 0.000 4.057 106 I HA 0.434 4.601 4.170 -0.005 0.000 0.334 106 I C 0.679 176.817 176.117 0.035 0.000 1.308 106 I CA 0.359 61.696 61.300 0.061 0.000 1.125 106 I CB 0.506 38.523 38.000 0.027 0.000 1.034 106 I HN 0.204 nan 8.210 nan 0.000 0.401 107 G N 2.118 110.921 108.800 0.005 0.000 2.814 107 G HA2 -0.235 3.722 3.960 -0.005 0.000 0.677 107 G HA3 -0.235 3.722 3.960 -0.005 0.000 0.677 107 G C 0.046 174.949 174.900 0.005 0.000 1.429 107 G CA 0.158 45.252 45.100 -0.009 0.000 0.868 107 G HN 0.479 nan 8.290 nan 0.000 0.553 108 E N -0.577 119.623 120.200 -0.001 0.000 2.150 108 E HA -0.076 4.270 4.350 -0.005 0.000 0.193 108 E C 2.684 179.301 176.600 0.028 0.000 0.985 108 E CA 1.484 57.890 56.400 0.010 0.000 0.814 108 E CB -0.092 29.607 29.700 -0.001 0.000 0.752 108 E HN 0.522 nan 8.360 nan 0.000 0.466 109 T N -0.065 114.504 114.554 0.024 0.000 2.746 109 T HA -0.111 4.235 4.350 -0.005 0.000 0.267 109 T C 1.825 176.565 174.700 0.067 0.000 1.039 109 T CA 1.276 63.396 62.100 0.034 0.000 1.142 109 T CB -0.400 68.479 68.868 0.019 0.000 0.866 109 T HN 0.378 nan 8.240 nan 0.000 0.444 110 G N 0.748 109.597 108.800 0.081 0.000 2.408 110 G HA2 -0.025 3.932 3.960 -0.005 0.000 0.217 110 G HA3 -0.025 3.932 3.960 -0.005 0.000 0.217 110 G C 1.745 176.775 174.900 0.217 0.000 1.150 110 G CA 0.824 46.008 45.100 0.141 0.000 0.776 110 G HN 0.568 nan 8.290 nan 0.000 0.542 111 A N 0.993 123.899 122.820 0.144 0.000 2.121 111 A HA 0.373 4.690 4.320 -0.005 0.000 0.218 111 A C 2.704 180.425 177.584 0.228 0.000 1.154 111 A CA 1.757 53.913 52.037 0.197 0.000 0.679 111 A CB -0.500 18.538 19.000 0.063 0.000 0.795 111 A HN 0.709 nan 8.150 nan 0.000 0.458 112 A N -0.281 122.619 122.820 0.133 0.000 1.986 112 A HA 0.039 4.356 4.320 -0.005 0.000 0.220 112 A C 2.214 179.834 177.584 0.059 0.000 1.171 112 A CA 1.756 53.841 52.037 0.079 0.000 0.640 112 A CB -1.135 17.890 19.000 0.041 0.000 0.811 112 A HN 0.789 nan 8.150 nan 0.000 0.451 113 G N -2.467 106.363 108.800 0.050 0.000 2.848 113 G HA2 0.131 4.088 3.960 -0.005 0.000 0.208 113 G HA3 0.131 4.088 3.960 -0.005 0.000 0.208 113 G C 0.668 175.409 174.900 -0.265 0.000 1.152 113 G CA 0.209 45.236 45.100 -0.121 0.000 0.789 113 G HN 0.454 nan 8.290 nan 0.000 0.531 114 F N 0.869 120.805 119.950 -0.024 0.000 2.660 114 F HA 0.179 4.702 4.527 -0.007 0.000 0.297 114 F C 2.251 177.975 175.800 -0.127 0.000 1.132 114 F CA -0.110 57.847 58.000 -0.072 0.000 1.372 114 F CB 0.108 39.090 39.000 -0.031 0.000 1.003 114 F HN -0.045 nan 8.300 nan 0.000 0.524 115 T N -0.188 114.369 114.554 0.004 0.000 2.685 115 T HA -0.256 4.090 4.350 -0.005 0.000 0.268 115 T C 1.913 176.543 174.700 -0.117 0.000 1.034 115 T CA 1.852 63.925 62.100 -0.046 0.000 1.149 115 T CB -0.174 68.655 68.868 -0.064 0.000 0.860 115 T HN 0.278 nan 8.240 nan 0.000 0.449 116 N N 0.859 119.465 118.700 -0.156 0.000 2.142 116 N HA -0.013 4.724 4.740 -0.005 0.000 0.186 116 N C 2.229 177.568 175.510 -0.284 0.000 1.023 116 N CA 1.129 54.028 53.050 -0.250 0.000 0.852 116 N CB -0.485 37.881 38.487 -0.202 0.000 0.998 116 N HN 0.356 nan 8.380 nan 0.000 0.424 117 S N 1.528 117.086 115.700 -0.237 0.000 2.356 117 S HA 0.004 4.470 4.470 -0.005 0.000 0.223 117 S C 2.188 176.580 174.600 -0.347 0.000 1.032 117 S CA 0.681 58.616 58.200 -0.442 0.000 1.005 117 S CB -0.403 62.010 63.200 -1.312 0.000 0.867 117 S HN 0.234 nan 8.310 nan 0.000 0.449 118 L N 0.999 122.089 121.223 -0.221 0.000 2.079 118 L HA -0.106 4.231 4.340 -0.005 0.000 0.210 118 L C 2.751 179.569 176.870 -0.087 0.000 1.081 118 L CA 1.164 55.953 54.840 -0.085 0.000 0.752 118 L CB -0.444 41.606 42.059 -0.014 0.000 0.896 118 L HN 0.190 nan 8.230 nan 0.000 0.433 119 R N -0.079 120.326 120.500 -0.158 0.000 2.081 119 R HA -0.185 4.151 4.340 -0.005 0.000 0.235 119 R C 2.153 178.348 176.300 -0.175 0.000 1.131 119 R CA 1.701 57.686 56.100 -0.192 0.000 0.960 119 R CB -0.947 29.186 30.300 -0.279 0.000 0.856 119 R HN 0.339 nan 8.270 nan 0.000 0.436 120 Y N 0.035 120.259 120.300 -0.127 0.000 2.224 120 Y HA -0.180 4.368 4.550 -0.003 0.000 0.289 120 Y C 2.117 177.927 175.900 -0.149 0.000 1.146 120 Y CA 1.147 59.168 58.100 -0.131 0.000 1.182 120 Y CB -0.110 38.287 38.460 -0.105 0.000 0.983 120 Y HN 0.011 nan 8.280 nan 0.000 0.524 121 L N -0.276 120.992 121.223 0.075 0.000 2.046 121 L HA -0.288 4.049 4.340 -0.005 0.000 0.208 121 L C 2.577 179.424 176.870 -0.039 0.000 1.077 121 L CA 1.529 56.432 54.840 0.105 0.000 0.747 121 L CB -0.577 41.565 42.059 0.138 0.000 0.896 121 L HN 0.300 nan 8.230 nan 0.000 0.432 122 Q N -0.134 119.645 119.800 -0.035 0.000 2.170 122 Q HA -0.246 4.091 4.340 -0.005 0.000 0.203 122 Q C 2.011 177.940 176.000 -0.118 0.000 0.976 122 Q CA 1.438 57.210 55.803 -0.051 0.000 0.858 122 Q CB 0.113 28.826 28.738 -0.043 0.000 0.907 122 Q HN 0.547 nan 8.270 nan 0.000 0.433 123 Q N -0.286 119.422 119.800 -0.153 0.000 2.444 123 Q HA -0.001 4.336 4.340 -0.005 0.000 0.206 123 Q C -0.321 175.478 176.000 -0.335 0.000 0.948 123 Q CA 0.278 55.975 55.803 -0.177 0.000 0.946 123 Q CB 0.442 29.117 28.738 -0.105 0.000 1.027 123 Q HN 0.214 nan 8.270 nan 0.000 0.513 124 K N 0.203 120.242 120.400 -0.602 0.000 3.192 124 K HA -0.190 4.127 4.320 -0.005 0.000 0.278 124 K C -0.623 175.237 176.600 -1.234 0.000 1.164 124 K CA 0.520 56.018 56.287 -1.315 0.000 0.816 124 K CB -1.291 30.714 32.500 -0.824 0.000 1.256 124 K HN 0.244 nan 8.250 nan 0.000 0.497 125 R N 0.352 120.445 120.500 -0.678 0.000 3.570 125 R HA 0.098 4.435 4.340 -0.005 0.000 0.233 125 R C 0.769 176.960 176.300 -0.182 0.000 1.492 125 R CA -0.329 55.564 56.100 -0.345 0.000 1.504 125 R CB -0.236 29.997 30.300 -0.112 0.000 1.314 125 R HN 0.279 nan 8.270 nan 0.000 0.687 126 W N 0.609 121.929 121.300 0.033 0.000 2.317 126 W HA -0.234 4.424 4.660 -0.004 0.000 0.318 126 W C 1.205 177.749 176.519 0.041 0.000 1.227 126 W CA 0.557 57.936 57.345 0.055 0.000 1.269 126 W CB -0.068 29.429 29.460 0.061 0.000 1.155 126 W HN 0.354 nan 8.180 nan 0.000 0.484 127 D N -0.070 120.457 120.400 0.212 0.000 2.149 127 D HA -0.123 4.514 4.640 -0.005 0.000 0.201 127 D C 1.826 178.121 176.300 -0.007 0.000 0.972 127 D CA 1.340 55.405 54.000 0.108 0.000 0.835 127 D CB -0.536 40.302 40.800 0.064 0.000 0.966 127 D HN 0.268 nan 8.370 nan 0.000 0.476 128 E N 0.602 120.717 120.200 -0.142 0.000 2.077 128 E HA -0.137 4.210 4.350 -0.005 0.000 0.193 128 E C 2.094 178.425 176.600 -0.449 0.000 0.989 128 E CA 1.041 57.188 56.400 -0.422 0.000 0.800 128 E CB -0.076 29.193 29.700 -0.717 0.000 0.746 128 E HN 0.204 nan 8.360 nan 0.000 0.452 129 A N 1.573 124.283 122.820 -0.183 0.000 1.908 129 A HA -0.169 4.148 4.320 -0.005 0.000 0.218 129 A C 2.417 180.180 177.584 0.298 0.000 1.181 129 A CA 1.801 53.898 52.037 0.100 0.000 0.627 129 A CB -0.767 18.431 19.000 0.329 0.000 0.818 129 A HN 0.304 nan 8.150 nan 0.000 0.445 130 A N -0.586 122.427 122.820 0.322 0.000 1.883 130 A HA -0.069 4.248 4.320 -0.005 0.000 0.217 130 A C 2.258 179.993 177.584 0.251 0.000 1.186 130 A CA 1.973 54.229 52.037 0.366 0.000 0.624 130 A CB -1.084 18.067 19.000 0.252 0.000 0.822 130 A HN 0.432 nan 8.150 nan 0.000 0.444 131 V N 1.135 121.107 119.914 0.096 0.000 2.332 131 V HA -0.286 3.831 4.120 -0.005 0.000 0.248 131 V C 2.523 178.646 176.094 0.048 0.000 1.055 131 V CA 2.213 64.529 62.300 0.026 0.000 1.038 131 V CB -0.941 30.858 31.823 -0.040 0.000 0.651 131 V HN 0.753 nan 8.190 nan 0.000 0.450 132 N N -0.302 118.429 118.700 0.051 0.000 2.120 132 N HA -0.184 4.553 4.740 -0.005 0.000 0.188 132 N C 1.961 177.577 175.510 0.176 0.000 1.024 132 N CA 1.624 54.722 53.050 0.080 0.000 0.852 132 N CB -0.199 38.359 38.487 0.118 0.000 1.003 132 N HN 0.483 nan 8.380 nan 0.000 0.424 133 F N 1.347 121.468 119.950 0.285 0.000 2.202 133 F HA -0.125 4.399 4.527 -0.005 0.000 0.301 133 F C 2.489 178.571 175.800 0.471 0.000 1.082 133 F CA 1.074 59.375 58.000 0.501 0.000 1.313 133 F CB -0.105 39.225 39.000 0.551 0.000 1.024 133 F HN 0.122 nan 8.300 nan 0.000 0.495 134 A N -0.462 122.541 122.820 0.305 0.000 2.119 134 A HA -0.093 4.224 4.320 -0.005 0.000 0.217 134 A C 1.194 178.682 177.584 -0.160 0.000 1.153 134 A CA 0.607 52.496 52.037 -0.247 0.000 0.692 134 A CB -0.464 18.093 19.000 -0.738 0.000 0.799 134 A HN 0.217 nan 8.150 nan 0.000 0.458 135 K N 1.777 122.207 120.400 0.050 0.000 2.307 135 K HA 0.265 4.582 4.320 -0.005 0.000 0.240 135 K C -0.673 176.002 176.600 0.124 0.000 1.214 135 K CA 0.220 56.537 56.287 0.049 0.000 1.149 135 K CB -0.097 32.417 32.500 0.022 0.000 1.668 135 K HN 0.493 nan 8.250 nan 0.000 0.314 136 S N -1.072 114.766 115.700 0.230 0.000 2.547 136 S HA 0.254 4.721 4.470 -0.005 0.000 0.270 136 S C 0.515 175.315 174.600 0.333 0.000 1.150 136 S CA -1.181 57.188 58.200 0.281 0.000 0.850 136 S CB 1.885 65.431 63.200 0.576 0.000 1.118 136 S HN 0.508 nan 8.310 nan 0.000 0.461 137 R N 0.035 120.697 120.500 0.271 0.000 2.091 137 R HA -0.138 4.199 4.340 -0.005 0.000 0.238 137 R C 1.856 178.366 176.300 0.350 0.000 1.136 137 R CA 2.146 58.396 56.100 0.251 0.000 0.959 137 R CB -0.528 29.891 30.300 0.199 0.000 0.856 137 R HN 0.792 nan 8.270 nan 0.000 0.437 138 W N 0.767 122.249 121.300 0.302 0.000 2.302 138 W HA -0.328 4.329 4.660 -0.004 0.000 0.320 138 W C 1.920 178.603 176.519 0.272 0.000 1.241 138 W CA 2.055 59.590 57.345 0.316 0.000 1.264 138 W CB -0.990 28.760 29.460 0.483 0.000 1.154 138 W HN 0.235 nan 8.180 nan 0.000 0.483 139 Y N 1.675 121.991 120.300 0.027 0.000 2.145 139 Y HA -0.270 4.277 4.550 -0.005 0.000 0.286 139 Y C 2.509 178.309 175.900 -0.168 0.000 1.145 139 Y CA 2.647 60.561 58.100 -0.311 0.000 1.148 139 Y CB -1.005 37.420 38.460 -0.058 0.000 0.981 139 Y HN -0.052 nan 8.280 nan 0.000 0.507 140 N N -0.005 118.807 118.700 0.186 0.000 2.104 140 N HA -0.195 4.542 4.740 -0.005 0.000 0.190 140 N C 1.619 177.100 175.510 -0.049 0.000 1.024 140 N CA 1.700 54.800 53.050 0.085 0.000 0.853 140 N CB -0.245 38.328 38.487 0.144 0.000 1.008 140 N HN 0.538 nan 8.380 nan 0.000 0.424 141 Q N -0.163 119.626 119.800 -0.019 0.000 2.123 141 Q HA -0.016 4.321 4.340 -0.005 0.000 0.199 141 Q C 0.746 176.682 176.000 -0.106 0.000 0.966 141 Q CA 0.993 56.776 55.803 -0.033 0.000 0.845 141 Q CB -0.249 28.510 28.738 0.035 0.000 0.907 141 Q HN 0.445 nan 8.270 nan 0.000 0.439 142 T N -1.725 112.703 114.554 -0.209 0.000 3.401 142 T HA 0.289 4.635 4.350 -0.005 0.000 0.341 142 T C -2.283 172.136 174.700 -0.467 0.000 1.674 142 T CA -1.582 60.366 62.100 -0.253 0.000 1.600 142 T CB 1.391 70.168 68.868 -0.152 0.000 0.974 142 T HN -0.095 nan 8.240 nan 0.000 0.672 143 P HA -0.070 nan 4.420 nan 0.000 0.217 143 P C 1.169 178.138 177.300 -0.553 0.000 1.150 143 P CA 0.987 63.613 63.100 -0.790 0.000 0.832 143 P CB 0.246 31.561 31.700 -0.642 0.000 0.787 144 N N 0.002 118.500 118.700 -0.336 0.000 2.142 144 N HA -0.135 4.602 4.740 -0.005 0.000 0.186 144 N C 2.028 177.399 175.510 -0.232 0.000 1.023 144 N CA 0.977 53.882 53.050 -0.241 0.000 0.852 144 N CB -0.790 37.596 38.487 -0.169 0.000 0.998 144 N HN 0.183 nan 8.380 nan 0.000 0.424 145 R N 0.802 121.171 120.500 -0.218 0.000 2.066 145 R HA 0.021 4.357 4.340 -0.005 0.000 0.232 145 R C 2.010 178.203 176.300 -0.177 0.000 1.131 145 R CA 1.335 57.351 56.100 -0.141 0.000 0.955 145 R CB -0.225 30.047 30.300 -0.047 0.000 0.851 145 R HN 0.161 nan 8.270 nan 0.000 0.432 146 A N 1.340 123.905 122.820 -0.425 0.000 1.908 146 A HA -0.183 4.134 4.320 -0.005 0.000 0.218 146 A C 2.003 179.434 177.584 -0.255 0.000 1.181 146 A CA 1.628 53.265 52.037 -0.666 0.000 0.627 146 A CB -0.385 17.740 19.000 -1.457 0.000 0.818 146 A HN 0.352 nan 8.150 nan 0.000 0.445 147 K N -0.702 119.568 120.400 -0.216 0.000 2.103 147 K HA -0.144 4.172 4.320 -0.005 0.000 0.207 147 K C 2.339 178.907 176.600 -0.054 0.000 1.048 147 K CA 1.470 57.730 56.287 -0.044 0.000 0.930 147 K CB -0.189 32.263 32.500 -0.080 0.000 0.716 147 K HN 0.421 nan 8.250 nan 0.000 0.444 148 R N 0.423 120.851 120.500 -0.120 0.000 2.073 148 R HA -0.072 4.265 4.340 -0.005 0.000 0.234 148 R C 2.298 178.581 176.300 -0.029 0.000 1.134 148 R CA 1.066 57.076 56.100 -0.149 0.000 0.952 148 R CB -0.263 29.824 30.300 -0.355 0.000 0.850 148 R HN 0.143 nan 8.270 nan 0.000 0.433 149 I N 1.090 121.664 120.570 0.005 0.000 2.179 149 I HA -0.259 3.908 4.170 -0.005 0.000 0.242 149 I C 2.410 178.391 176.117 -0.227 0.000 1.088 149 I CA 1.508 62.754 61.300 -0.091 0.000 1.357 149 I CB -0.808 37.237 38.000 0.074 0.000 1.051 149 I HN 0.174 nan 8.210 nan 0.000 0.409 150 I N 0.911 121.486 120.570 0.010 0.000 2.286 150 I HA -0.315 3.852 4.170 -0.005 0.000 0.248 150 I C 2.672 178.834 176.117 0.076 0.000 1.115 150 I CA 1.940 63.317 61.300 0.128 0.000 1.392 150 I CB -0.521 37.623 38.000 0.239 0.000 1.065 150 I HN 0.360 nan 8.210 nan 0.000 0.418 151 T N -1.590 112.971 114.554 0.012 0.000 2.833 151 T HA -0.089 4.258 4.350 -0.005 0.000 0.269 151 T C 1.804 176.464 174.700 -0.068 0.000 1.054 151 T CA 1.140 63.237 62.100 -0.005 0.000 1.135 151 T CB -0.748 68.110 68.868 -0.016 0.000 0.869 151 T HN 0.145 nan 8.240 nan 0.000 0.466 152 V N 0.412 120.240 119.914 -0.144 0.000 2.358 152 V HA -0.002 4.114 4.120 -0.005 0.000 0.246 152 V C 2.384 178.307 176.094 -0.285 0.000 1.047 152 V CA 1.613 63.746 62.300 -0.278 0.000 1.035 152 V CB -0.917 30.675 31.823 -0.385 0.000 0.658 152 V HN 0.491 nan 8.190 nan 0.000 0.452 153 F N 0.006 119.845 119.950 -0.185 0.000 2.171 153 F HA -0.174 4.351 4.527 -0.004 0.000 0.300 153 F C 2.723 178.384 175.800 -0.233 0.000 1.090 153 F CA 1.624 59.508 58.000 -0.194 0.000 1.293 153 F CB -0.164 38.814 39.000 -0.036 0.000 1.013 153 F HN -0.007 nan 8.300 nan 0.000 0.486 154 R N 0.364 120.920 120.500 0.093 0.000 2.075 154 R HA -0.138 4.199 4.340 -0.005 0.000 0.232 154 R C 2.125 178.336 176.300 -0.149 0.000 1.126 154 R CA 1.964 58.103 56.100 0.066 0.000 0.963 154 R CB -0.309 30.059 30.300 0.113 0.000 0.858 154 R HN 0.329 nan 8.270 nan 0.000 0.435 155 T N -4.727 109.707 114.554 -0.200 0.000 3.015 155 T HA 0.217 4.564 4.350 -0.005 0.000 0.250 155 T C 1.289 175.795 174.700 -0.323 0.000 1.057 155 T CA 0.507 62.476 62.100 -0.219 0.000 1.066 155 T CB 0.736 69.532 68.868 -0.120 0.000 0.959 155 T HN 0.373 nan 8.240 nan 0.000 0.488 156 G N 1.773 110.325 108.800 -0.414 0.000 2.155 156 G HA2 -0.220 3.737 3.960 -0.005 0.000 0.257 156 G HA3 -0.220 3.737 3.960 -0.005 0.000 0.257 156 G C 0.243 174.911 174.900 -0.386 0.000 0.983 156 G CA 0.789 45.626 45.100 -0.439 0.000 0.676 156 G HN 1.284 nan 8.290 nan 0.000 0.528 157 T N -4.230 110.127 114.554 -0.328 0.000 2.930 157 T HA 0.586 4.933 4.350 -0.005 0.000 0.290 157 T C 0.447 175.008 174.700 -0.231 0.000 1.052 157 T CA -0.503 61.449 62.100 -0.246 0.000 1.017 157 T CB 1.534 70.355 68.868 -0.078 0.000 1.137 157 T HN 0.296 nan 8.240 nan 0.000 0.511 158 W N 0.234 121.528 121.300 -0.010 0.000 3.330 158 W HA 0.229 4.886 4.660 -0.005 0.000 0.348 158 W C 0.903 177.471 176.519 0.081 0.000 1.205 158 W CA -0.605 56.764 57.345 0.041 0.000 1.841 158 W CB 0.141 29.606 29.460 0.009 0.000 1.084 158 W HN 0.745 nan 8.180 nan 0.000 0.665 159 D N 0.953 121.480 120.400 0.212 0.000 2.172 159 D HA -0.252 4.385 4.640 -0.005 0.000 0.196 159 D C 2.215 178.581 176.300 0.110 0.000 0.999 159 D CA 1.875 55.954 54.000 0.132 0.000 0.856 159 D CB -0.651 40.185 40.800 0.060 0.000 0.934 159 D HN 0.197 nan 8.370 nan 0.000 0.453 160 A N -0.780 122.103 122.820 0.104 0.000 2.067 160 A HA -0.146 4.171 4.320 -0.005 0.000 0.219 160 A C 1.498 178.984 177.584 -0.165 0.000 1.158 160 A CA 0.967 52.977 52.037 -0.046 0.000 0.661 160 A CB -0.503 18.428 19.000 -0.115 0.000 0.801 160 A HN 0.317 nan 8.150 nan 0.000 0.452 161 Y N -1.195 119.159 120.300 0.090 0.000 2.462 161 Y HA 0.155 4.702 4.550 -0.006 0.000 0.253 161 Y C 2.049 177.964 175.900 0.025 0.000 1.095 161 Y CA 0.143 58.279 58.100 0.060 0.000 1.283 161 Y CB 0.271 38.789 38.460 0.096 0.000 1.138 161 Y HN 0.123 nan 8.280 nan 0.000 0.522 162 K N 0.808 121.324 120.400 0.193 0.000 2.127 162 K HA -0.227 4.090 4.320 -0.005 0.000 0.208 162 K C 0.365 176.995 176.600 0.051 0.000 1.047 162 K CA 2.044 58.394 56.287 0.106 0.000 0.927 162 K CB -0.367 32.197 32.500 0.106 0.000 0.716 162 K HN 0.498 nan 8.250 nan 0.000 0.450 163 N N 0.292 119.011 118.700 0.032 0.000 2.279 163 N HA 0.145 4.882 4.740 -0.005 0.000 0.226 163 N C -0.434 175.075 175.510 -0.002 0.000 1.126 163 N CA -0.343 52.712 53.050 0.008 0.000 0.846 163 N CB 0.353 38.840 38.487 -0.001 0.000 1.050 163 N HN -0.008 nan 8.380 nan 0.000 0.502 164 L N 0.000 121.229 121.223 0.010 0.000 2.949 164 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 164 L CA 0.000 54.841 54.840 0.001 0.000 0.813 164 L CB 0.000 42.053 42.059 -0.009 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502