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 1sx7_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VAAAVRGILR NAKLKPVYDS LDAVRECALI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA 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 0.000 175.816 176.300 -0.806 0.000 1.140 1 M CA 0.000 54.743 55.300 -0.928 0.000 0.988 1 M CB 0.000 31.419 32.600 -1.969 0.000 1.302 2 N N -0.691 117.580 118.700 -0.715 0.000 3.179 2 N HA 0.489 5.228 4.740 -0.001 0.000 0.250 2 N C -0.054 175.300 175.510 -0.260 0.000 1.507 2 N CA -0.810 52.049 53.050 -0.319 0.000 0.883 2 N CB 0.633 39.082 38.487 -0.064 0.000 1.435 2 N HN 0.452 nan 8.380 nan 0.000 0.532 3 I N -0.316 120.202 120.570 -0.087 0.000 2.286 3 I HA 0.059 4.228 4.170 -0.001 0.000 0.248 3 I C 1.099 177.041 176.117 -0.292 0.000 1.115 3 I CA 1.344 62.530 61.300 -0.191 0.000 1.392 3 I CB -0.538 37.299 38.000 -0.272 0.000 1.065 3 I HN 0.594 nan 8.210 nan 0.000 0.418 4 F N 0.952 120.821 119.950 -0.134 0.000 2.113 4 F HA -0.145 4.381 4.527 -0.001 0.000 0.297 4 F C 2.504 178.343 175.800 0.065 0.000 1.103 4 F CA 1.764 59.734 58.000 -0.050 0.000 1.248 4 F CB -0.726 38.221 39.000 -0.088 0.000 0.999 4 F HN 0.087 nan 8.300 nan 0.000 0.475 5 E N -0.108 120.146 120.200 0.090 0.000 2.110 5 E HA -0.262 4.087 4.350 -0.001 0.000 0.193 5 E C 2.199 178.737 176.600 -0.104 0.000 0.988 5 E CA 1.296 57.680 56.400 -0.027 0.000 0.804 5 E CB -0.276 29.339 29.700 -0.141 0.000 0.745 5 E HN 0.426 nan 8.360 nan 0.000 0.458 6 M N 0.634 120.085 119.600 -0.248 0.000 2.067 6 M HA -0.181 4.298 4.480 -0.001 0.000 0.260 6 M C 2.102 178.316 176.300 -0.144 0.000 1.069 6 M CA 1.535 56.609 55.300 -0.376 0.000 1.117 6 M CB 0.007 32.309 32.600 -0.497 0.000 1.334 6 M HN 0.129 nan 8.290 nan 0.000 0.407 7 L N -0.269 120.893 121.223 -0.101 0.000 2.141 7 L HA -0.177 4.162 4.340 -0.001 0.000 0.209 7 L C 2.618 179.440 176.870 -0.081 0.000 1.094 7 L CA 0.823 55.604 54.840 -0.100 0.000 0.763 7 L CB -0.558 41.365 42.059 -0.226 0.000 0.908 7 L HN 0.322 nan 8.230 nan 0.000 0.437 8 R N 0.937 121.422 120.500 -0.024 0.000 2.096 8 R HA -0.129 4.210 4.340 -0.001 0.000 0.235 8 R C 1.997 178.272 176.300 -0.041 0.000 1.127 8 R CA 1.614 57.648 56.100 -0.110 0.000 0.968 8 R CB -0.584 29.703 30.300 -0.023 0.000 0.861 8 R HN 0.260 nan 8.270 nan 0.000 0.440 9 I N 0.555 121.139 120.570 0.023 0.000 2.179 9 I HA -0.267 3.902 4.170 -0.001 0.000 0.242 9 I C 1.426 177.593 176.117 0.083 0.000 1.088 9 I CA 1.696 63.041 61.300 0.075 0.000 1.357 9 I CB -0.310 37.801 38.000 0.185 0.000 1.051 9 I HN 0.187 nan 8.210 nan 0.000 0.409 10 D N 0.200 120.670 120.400 0.116 0.000 2.224 10 D HA -0.109 4.530 4.640 -0.001 0.000 0.205 10 D C 2.007 178.357 176.300 0.083 0.000 0.965 10 D CA 1.000 55.075 54.000 0.124 0.000 0.852 10 D CB -0.010 40.895 40.800 0.175 0.000 0.947 10 D HN 0.350 nan 8.370 nan 0.000 0.494 11 E N -0.159 120.065 120.200 0.039 0.000 2.447 11 E HA 0.242 4.591 4.350 -0.001 0.000 0.204 11 E C 1.297 177.913 176.600 0.028 0.000 0.977 11 E CA 0.358 56.799 56.400 0.067 0.000 0.950 11 E CB 0.988 30.732 29.700 0.073 0.000 0.975 11 E HN 0.161 nan 8.360 nan 0.000 0.496 12 G N 1.752 110.533 108.800 -0.032 0.000 2.750 12 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.228 12 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.228 12 G C -0.900 173.948 174.900 -0.087 0.000 1.367 12 G CA -0.098 44.965 45.100 -0.063 0.000 0.871 12 G HN 0.175 nan 8.290 nan 0.000 0.560 13 L N 0.211 121.378 121.223 -0.092 0.000 2.441 13 L HA 0.842 5.181 4.340 -0.001 0.000 0.270 13 L C -0.206 176.614 176.870 -0.084 0.000 0.973 13 L CA -0.730 54.065 54.840 -0.074 0.000 0.842 13 L CB 1.591 43.610 42.059 -0.067 0.000 1.239 13 L HN 0.797 nan 8.230 nan 0.000 0.406 14 R N 5.695 126.166 120.500 -0.049 0.000 2.628 14 R HA 0.477 4.816 4.340 -0.001 0.000 0.288 14 R C -0.178 176.153 176.300 0.053 0.000 0.980 14 R CA -0.660 55.403 56.100 -0.062 0.000 0.891 14 R CB 1.987 32.127 30.300 -0.267 0.000 1.188 14 R HN 0.751 nan 8.270 nan 0.000 0.450 15 L N 1.067 122.313 121.223 0.038 0.000 2.607 15 L HA 0.232 4.571 4.340 -0.001 0.000 0.228 15 L C 0.290 177.204 176.870 0.074 0.000 1.123 15 L CA 0.686 55.558 54.840 0.054 0.000 0.890 15 L CB 0.046 42.122 42.059 0.028 0.000 1.103 15 L HN 0.287 nan 8.230 nan 0.000 0.468 16 K N 0.597 121.057 120.400 0.101 0.000 2.318 16 K HA 0.491 4.810 4.320 -0.001 0.000 0.249 16 K C -0.398 176.322 176.600 0.200 0.000 0.942 16 K CA -0.952 55.402 56.287 0.112 0.000 0.808 16 K CB 2.861 35.411 32.500 0.083 0.000 1.189 16 K HN -0.109 nan 8.250 nan 0.000 0.428 17 I N 3.270 123.930 120.570 0.150 0.000 2.845 17 I HA -0.117 4.053 4.170 -0.001 0.000 0.296 17 I C -0.118 176.165 176.117 0.277 0.000 1.216 17 I CA 0.568 61.967 61.300 0.166 0.000 1.438 17 I CB -0.311 37.712 38.000 0.039 0.000 1.342 17 I HN 0.577 nan 8.210 nan 0.000 0.577 18 Y N 4.137 124.535 120.300 0.164 0.000 2.677 18 Y HA 0.625 5.174 4.550 -0.001 0.000 0.334 18 Y C -1.250 174.762 175.900 0.186 0.000 1.154 18 Y CA -1.584 56.611 58.100 0.159 0.000 1.070 18 Y CB 0.969 39.485 38.460 0.093 0.000 1.294 18 Y HN 0.253 nan 8.280 nan 0.000 0.475 19 K N 2.455 122.919 120.400 0.108 0.000 2.183 19 K HA 0.198 4.518 4.320 -0.001 0.000 0.274 19 K C -0.820 175.764 176.600 -0.027 0.000 1.009 19 K CA -0.824 55.410 56.287 -0.088 0.000 0.888 19 K CB 0.975 33.411 32.500 -0.108 0.000 1.078 19 K HN 0.788 nan 8.250 nan 0.000 0.459 20 D N 0.990 121.299 120.400 -0.151 0.000 2.356 20 D HA -0.085 4.554 4.640 -0.001 0.000 0.258 20 D C 1.126 177.432 176.300 0.009 0.000 1.279 20 D CA -0.132 53.874 54.000 0.010 0.000 1.016 20 D CB 0.044 40.840 40.800 -0.007 0.000 1.107 20 D HN 0.564 nan 8.370 nan 0.000 0.544 21 T N -3.072 111.505 114.554 0.037 0.000 2.929 21 T HA -0.133 4.216 4.350 -0.001 0.000 0.271 21 T C 1.089 175.738 174.700 -0.085 0.000 1.085 21 T CA 0.910 63.010 62.100 0.000 0.000 1.125 21 T CB -0.224 68.664 68.868 0.033 0.000 0.874 21 T HN 0.404 nan 8.240 nan 0.000 0.494 22 E N 0.884 120.984 120.200 -0.166 0.000 2.479 22 E HA 0.251 4.601 4.350 -0.001 0.000 0.193 22 E C 1.569 177.779 176.600 -0.650 0.000 1.049 22 E CA 0.507 56.677 56.400 -0.384 0.000 0.870 22 E CB 0.146 29.583 29.700 -0.438 0.000 0.944 22 E HN 0.747 nan 8.360 nan 0.000 0.492 23 G N 1.115 109.660 108.800 -0.424 0.000 2.141 23 G HA2 -0.287 3.672 3.960 -0.001 0.000 0.242 23 G HA3 -0.287 3.672 3.960 -0.001 0.000 0.242 23 G C -0.095 174.554 174.900 -0.418 0.000 0.982 23 G CA -0.009 44.853 45.100 -0.396 0.000 0.662 23 G HN 0.310 nan 8.290 nan 0.000 0.527 24 Y N -0.482 119.689 120.300 -0.216 0.000 2.342 24 Y HA 0.564 5.114 4.550 -0.001 0.000 0.334 24 Y C 0.920 176.660 175.900 -0.267 0.000 1.067 24 Y CA -1.481 56.467 58.100 -0.254 0.000 1.128 24 Y CB 0.925 39.302 38.460 -0.139 0.000 1.200 24 Y HN 0.167 nan 8.280 nan 0.000 0.464 25 Y N 2.006 122.341 120.300 0.058 0.000 2.620 25 Y HA 0.128 4.677 4.550 -0.001 0.000 0.330 25 Y C 0.514 176.333 175.900 -0.135 0.000 1.186 25 Y CA 0.392 58.453 58.100 -0.065 0.000 1.467 25 Y CB 0.496 38.943 38.460 -0.021 0.000 1.262 25 Y HN 0.530 nan 8.280 nan 0.000 0.550 26 T N 4.691 119.169 114.554 -0.126 0.000 2.864 26 T HA 0.653 5.002 4.350 -0.001 0.000 0.299 26 T C -1.250 173.344 174.700 -0.176 0.000 1.166 26 T CA -0.708 61.244 62.100 -0.247 0.000 1.007 26 T CB 2.053 70.605 68.868 -0.527 0.000 1.219 26 T HN 0.550 nan 8.240 nan 0.000 0.506 27 I N -0.388 120.231 120.570 0.081 0.000 3.181 27 I HA 0.597 4.766 4.170 -0.001 0.000 0.311 27 I C 0.556 176.853 176.117 0.300 0.000 1.287 27 I CA 0.288 61.740 61.300 0.253 0.000 0.958 27 I CB 1.697 39.807 38.000 0.183 0.000 1.294 27 I HN 0.921 nan 8.210 nan 0.000 0.467 28 G N 3.828 112.780 108.800 0.253 0.000 2.531 28 G HA2 -0.267 3.693 3.960 -0.001 0.000 0.274 28 G HA3 -0.267 3.693 3.960 -0.001 0.000 0.274 28 G C -0.217 174.766 174.900 0.139 0.000 1.159 28 G CA 0.248 45.445 45.100 0.161 0.000 0.969 28 G HN 0.727 nan 8.290 nan 0.000 0.554 29 I N 2.615 123.226 120.570 0.068 0.000 2.318 29 I HA 0.474 4.644 4.170 -0.001 0.000 0.285 29 I C 1.385 177.604 176.117 0.170 0.000 1.127 29 I CA 0.693 61.934 61.300 -0.098 0.000 1.243 29 I CB 0.251 37.829 38.000 -0.703 0.000 1.498 29 I HN 1.831 nan 8.210 nan 0.000 0.535 30 G N 3.041 112.013 108.800 0.286 0.000 2.221 30 G HA2 -0.343 3.616 3.960 -0.001 0.000 0.265 30 G HA3 -0.343 3.616 3.960 -0.001 0.000 0.265 30 G C 0.126 175.188 174.900 0.271 0.000 1.041 30 G CA 0.047 45.372 45.100 0.375 0.000 0.807 30 G HN 0.768 nan 8.290 nan 0.000 0.502 31 H N -0.327 118.832 119.070 0.148 0.000 2.911 31 H HA 0.518 5.073 4.556 -0.001 0.000 0.273 31 H C 0.672 175.999 175.328 -0.001 0.000 1.157 31 H CA -0.900 55.180 56.048 0.054 0.000 1.402 31 H CB 0.363 30.179 29.762 0.090 0.000 1.463 31 H HN 0.320 nan 8.280 nan 0.000 0.475 32 L N 5.717 126.700 121.223 -0.400 0.000 2.513 32 L HA 0.022 4.361 4.340 -0.001 0.000 0.272 32 L C -0.044 176.608 176.870 -0.364 0.000 1.187 32 L CA 0.585 55.248 54.840 -0.296 0.000 0.895 32 L CB 0.165 42.074 42.059 -0.250 0.000 1.147 32 L HN 0.868 nan 8.230 nan 0.000 0.483 33 L N 3.128 124.277 121.223 -0.124 0.000 2.221 33 L HA 0.235 4.574 4.340 -0.001 0.000 0.202 33 L C 0.802 177.644 176.870 -0.046 0.000 1.074 33 L CA 0.757 55.577 54.840 -0.033 0.000 0.795 33 L CB -0.016 42.080 42.059 0.062 0.000 0.960 33 L HN 0.808 nan 8.230 nan 0.000 0.458 34 T N -1.998 112.529 114.554 -0.045 0.000 2.831 34 T HA 0.166 4.515 4.350 -0.001 0.000 0.333 34 T C -0.502 174.106 174.700 -0.154 0.000 1.684 34 T CA -0.652 61.405 62.100 -0.071 0.000 1.049 34 T CB 1.368 70.241 68.868 0.007 0.000 1.518 34 T HN -0.028 nan 8.240 nan 0.000 0.491 35 K N 1.020 121.245 120.400 -0.291 0.000 2.404 35 K HA 0.207 4.526 4.320 -0.001 0.000 0.194 35 K C 0.878 177.400 176.600 -0.130 0.000 1.023 35 K CA -0.098 55.877 56.287 -0.521 0.000 1.094 35 K CB 0.344 32.403 32.500 -0.734 0.000 0.841 35 K HN 0.441 nan 8.250 nan 0.000 0.523 36 S N 2.207 117.897 115.700 -0.017 0.000 2.562 36 S HA 0.072 4.541 4.470 -0.001 0.000 0.281 36 S C -1.595 173.097 174.600 0.153 0.000 1.333 36 S CA -1.334 56.903 58.200 0.063 0.000 1.052 36 S CB 0.679 63.917 63.200 0.063 0.000 0.884 36 S HN 0.041 nan 8.310 nan 0.000 0.506 37 P HA 0.060 nan 4.420 nan 0.000 0.245 37 P C 0.029 177.501 177.300 0.287 0.000 1.212 37 P CA 0.140 63.334 63.100 0.157 0.000 0.774 37 P CB -0.071 31.682 31.700 0.089 0.000 0.999 38 S N 0.507 116.346 115.700 0.232 0.000 2.439 38 S HA 0.179 4.648 4.470 -0.001 0.000 0.282 38 S C 1.079 175.732 174.600 0.089 0.000 1.170 38 S CA -0.737 57.556 58.200 0.154 0.000 1.054 38 S CB 0.093 63.335 63.200 0.070 0.000 0.956 38 S HN -0.120 nan 8.310 nan 0.000 0.490 39 L N 6.162 127.357 121.223 -0.047 0.000 2.079 39 L HA -0.035 4.305 4.340 -0.001 0.000 0.210 39 L C 1.842 178.561 176.870 -0.252 0.000 1.081 39 L CA 1.912 56.483 54.840 -0.448 0.000 0.752 39 L CB -0.868 40.986 42.059 -0.341 0.000 0.896 39 L HN 0.656 nan 8.230 nan 0.000 0.433 40 N N 0.215 118.850 118.700 -0.109 0.000 2.120 40 N HA -0.143 4.596 4.740 -0.001 0.000 0.188 40 N C 1.868 177.343 175.510 -0.058 0.000 1.024 40 N CA 1.562 54.569 53.050 -0.072 0.000 0.852 40 N CB -0.531 37.936 38.487 -0.034 0.000 1.003 40 N HN 0.540 nan 8.380 nan 0.000 0.424 41 A N 0.843 123.642 122.820 -0.036 0.000 1.908 41 A HA -0.030 4.290 4.320 -0.001 0.000 0.218 41 A C 2.348 179.916 177.584 -0.027 0.000 1.181 41 A CA 2.064 54.093 52.037 -0.015 0.000 0.627 41 A CB -0.909 18.100 19.000 0.016 0.000 0.818 41 A HN 0.324 nan 8.150 nan 0.000 0.445 42 A N -0.330 122.452 122.820 -0.064 0.000 1.902 42 A HA -0.146 4.173 4.320 -0.001 0.000 0.217 42 A C 2.105 179.644 177.584 -0.076 0.000 1.181 42 A CA 1.798 53.792 52.037 -0.072 0.000 0.623 42 A CB -0.410 18.458 19.000 -0.219 0.000 0.818 42 A HN 0.551 nan 8.150 nan 0.000 0.443 43 K N -0.494 119.841 120.400 -0.109 0.000 2.097 43 K HA -0.093 4.227 4.320 -0.001 0.000 0.206 43 K C 2.416 178.995 176.600 -0.034 0.000 1.049 43 K CA 1.301 57.546 56.287 -0.071 0.000 0.933 43 K CB -0.207 32.248 32.500 -0.075 0.000 0.717 43 K HN 0.427 nan 8.250 nan 0.000 0.442 44 S N 0.892 116.574 115.700 -0.030 0.000 2.368 44 S HA -0.146 4.323 4.470 -0.001 0.000 0.225 44 S C 1.782 176.380 174.600 -0.002 0.000 1.030 44 S CA 1.155 59.346 58.200 -0.014 0.000 0.999 44 S CB -0.082 63.110 63.200 -0.012 0.000 0.844 44 S HN 0.195 nan 8.310 nan 0.000 0.459 45 E N 0.953 121.154 120.200 0.002 0.000 2.085 45 E HA -0.140 4.209 4.350 -0.001 0.000 0.194 45 E C 2.074 178.696 176.600 0.036 0.000 0.994 45 E CA 0.920 57.333 56.400 0.022 0.000 0.801 45 E CB -0.681 29.036 29.700 0.028 0.000 0.743 45 E HN 0.469 nan 8.360 nan 0.000 0.453 46 L N 1.901 123.141 121.223 0.029 0.000 2.017 46 L HA -0.181 4.158 4.340 -0.001 0.000 0.208 46 L C 1.568 178.444 176.870 0.011 0.000 1.073 46 L CA 1.995 56.854 54.840 0.031 0.000 0.745 46 L CB -0.575 41.497 42.059 0.022 0.000 0.894 46 L HN -0.089 nan 8.230 nan 0.000 0.432 47 D N -0.394 120.008 120.400 0.004 0.000 2.144 47 D HA -0.222 4.417 4.640 -0.001 0.000 0.199 47 D C 2.137 178.438 176.300 0.001 0.000 0.984 47 D CA 1.452 55.452 54.000 -0.000 0.000 0.834 47 D CB -0.108 40.690 40.800 -0.004 0.000 0.955 47 D HN 0.451 nan 8.370 nan 0.000 0.465 48 K N 0.706 121.109 120.400 0.006 0.000 2.097 48 K HA -0.066 4.254 4.320 -0.001 0.000 0.206 48 K C 1.956 178.561 176.600 0.008 0.000 1.049 48 K CA 1.264 57.555 56.287 0.007 0.000 0.933 48 K CB -0.015 32.492 32.500 0.011 0.000 0.717 48 K HN 0.018 nan 8.250 nan 0.000 0.442 49 A N 1.148 123.975 122.820 0.012 0.000 1.898 49 A HA -0.078 4.241 4.320 -0.001 0.000 0.216 49 A C 1.954 179.523 177.584 -0.026 0.000 1.181 49 A CA 1.219 53.255 52.037 -0.002 0.000 0.620 49 A CB -0.267 18.728 19.000 -0.009 0.000 0.819 49 A HN 0.334 nan 8.150 nan 0.000 0.442 50 I N -1.688 118.869 120.570 -0.021 0.000 3.462 50 I HA 0.137 4.306 4.170 -0.001 0.000 0.290 50 I C 1.698 177.809 176.117 -0.010 0.000 1.236 50 I CA 1.284 62.572 61.300 -0.021 0.000 1.418 50 I CB -1.247 36.742 38.000 -0.018 0.000 1.102 50 I HN 0.509 nan 8.210 nan 0.000 0.441 51 G N 3.089 111.885 108.800 -0.006 0.000 2.149 51 G HA2 -0.265 3.694 3.960 -0.001 0.000 0.235 51 G HA3 -0.265 3.694 3.960 -0.001 0.000 0.235 51 G C 0.307 175.205 174.900 -0.003 0.000 1.018 51 G CA 0.563 45.661 45.100 -0.003 0.000 0.728 51 G HN 0.614 nan 8.290 nan 0.000 0.508 52 R N -2.395 118.103 120.500 -0.003 0.000 2.762 52 R HA 0.562 4.901 4.340 -0.001 0.000 0.271 52 R C -1.188 175.110 176.300 -0.003 0.000 1.038 52 R CA -1.135 54.964 56.100 -0.002 0.000 0.906 52 R CB 0.223 30.522 30.300 -0.002 0.000 1.259 52 R HN -0.039 nan 8.270 nan 0.000 0.457 53 N N 0.381 119.079 118.700 -0.003 0.000 2.439 53 N HA 0.183 4.922 4.740 -0.001 0.000 0.243 53 N C -0.149 175.360 175.510 -0.002 0.000 1.088 53 N CA -0.310 52.738 53.050 -0.003 0.000 0.940 53 N CB 0.968 39.453 38.487 -0.004 0.000 1.180 53 N HN 0.511 nan 8.380 nan 0.000 0.505 54 C N 0.679 119.978 119.300 -0.002 0.000 2.533 54 C HA -0.009 4.450 4.460 -0.001 0.000 0.272 54 C C 1.035 176.025 174.990 0.000 0.000 1.371 54 C CA -0.333 58.686 59.018 0.001 0.000 1.758 54 C CB -1.073 26.669 27.740 0.003 0.000 1.972 54 C HN 0.874 nan 8.230 nan 0.000 0.522 55 N N 0.502 119.200 118.700 -0.004 0.000 2.716 55 N HA -0.196 4.543 4.740 -0.001 0.000 0.250 55 N C 0.521 176.028 175.510 -0.005 0.000 1.033 55 N CA 1.161 54.207 53.050 -0.007 0.000 0.727 55 N CB -1.743 36.742 38.487 -0.004 0.000 0.950 55 N HN 1.047 nan 8.380 nan 0.000 0.541 56 G N -2.852 105.945 108.800 -0.006 0.000 2.148 56 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.254 56 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.254 56 G C -0.173 174.739 174.900 0.020 0.000 0.981 56 G CA 0.399 45.496 45.100 -0.004 0.000 0.670 56 G HN 1.053 nan 8.290 nan 0.000 0.528 57 V N 1.590 121.515 119.914 0.019 0.000 2.686 57 V HA 0.773 4.892 4.120 -0.001 0.000 0.306 57 V C 0.411 176.519 176.094 0.023 0.000 1.065 57 V CA -0.424 61.892 62.300 0.026 0.000 0.894 57 V CB 1.923 33.758 31.823 0.019 0.000 1.004 57 V HN 0.738 nan 8.190 nan 0.000 0.424 58 I N 1.008 121.595 120.570 0.029 0.000 3.206 58 I HA 0.887 5.056 4.170 -0.001 0.000 0.313 58 I C 0.256 176.385 176.117 0.021 0.000 1.103 58 I CA -0.653 60.660 61.300 0.022 0.000 0.985 58 I CB 2.561 40.576 38.000 0.024 0.000 1.240 58 I HN 0.650 nan 8.210 nan 0.000 0.464 59 T N -1.071 113.492 114.554 0.016 0.000 2.874 59 T HA 0.283 4.632 4.350 -0.001 0.000 0.281 59 T C 0.790 175.501 174.700 0.019 0.000 0.994 59 T CA -0.465 61.644 62.100 0.014 0.000 1.015 59 T CB 1.770 70.644 68.868 0.010 0.000 1.028 59 T HN 0.905 nan 8.240 nan 0.000 0.523 60 K N 0.208 120.618 120.400 0.016 0.000 2.063 60 K HA -0.187 4.133 4.320 -0.001 0.000 0.208 60 K C 1.478 178.094 176.600 0.027 0.000 1.048 60 K CA 1.932 58.230 56.287 0.019 0.000 0.928 60 K CB -0.343 32.164 32.500 0.011 0.000 0.713 60 K HN 0.616 nan 8.250 nan 0.000 0.442 61 D N 0.700 121.112 120.400 0.020 0.000 2.117 61 D HA -0.149 4.490 4.640 -0.001 0.000 0.197 61 D C 1.722 178.040 176.300 0.029 0.000 0.987 61 D CA 1.242 55.255 54.000 0.022 0.000 0.829 61 D CB -0.055 40.752 40.800 0.012 0.000 0.961 61 D HN 0.391 nan 8.370 nan 0.000 0.460 62 E N 0.462 120.676 120.200 0.023 0.000 2.072 62 E HA -0.106 4.243 4.350 -0.001 0.000 0.191 62 E C 2.125 178.744 176.600 0.031 0.000 0.985 62 E CA 0.945 57.356 56.400 0.019 0.000 0.801 62 E CB -0.056 29.648 29.700 0.008 0.000 0.750 62 E HN 0.191 nan 8.360 nan 0.000 0.452 63 A N 1.512 124.358 122.820 0.043 0.000 1.883 63 A HA -0.273 4.046 4.320 -0.001 0.000 0.217 63 A C 1.936 179.598 177.584 0.129 0.000 1.186 63 A CA 1.692 53.770 52.037 0.068 0.000 0.624 63 A CB -0.476 18.558 19.000 0.056 0.000 0.822 63 A HN 0.179 nan 8.150 nan 0.000 0.444 64 E N -0.722 119.556 120.200 0.129 0.000 2.150 64 E HA -0.179 4.170 4.350 -0.001 0.000 0.193 64 E C 2.078 178.796 176.600 0.198 0.000 0.985 64 E CA 1.207 57.733 56.400 0.211 0.000 0.814 64 E CB -0.091 29.689 29.700 0.134 0.000 0.752 64 E HN 0.678 nan 8.360 nan 0.000 0.466 65 K N 1.050 121.516 120.400 0.110 0.000 2.025 65 K HA -0.133 4.186 4.320 -0.001 0.000 0.207 65 K C 2.102 178.761 176.600 0.098 0.000 1.049 65 K CA 0.881 57.215 56.287 0.078 0.000 0.933 65 K CB -0.017 32.504 32.500 0.035 0.000 0.714 65 K HN 0.068 nan 8.250 nan 0.000 0.438 66 L N 0.189 121.458 121.223 0.077 0.000 2.046 66 L HA -0.174 4.165 4.340 -0.001 0.000 0.208 66 L C 2.425 179.447 176.870 0.253 0.000 1.077 66 L CA 1.385 56.251 54.840 0.044 0.000 0.747 66 L CB -0.502 41.448 42.059 -0.182 0.000 0.896 66 L HN 0.254 nan 8.230 nan 0.000 0.432 67 F N 0.865 120.912 119.950 0.162 0.000 2.102 67 F HA -0.276 4.250 4.527 -0.001 0.000 0.298 67 F C 2.438 178.429 175.800 0.317 0.000 1.105 67 F CA 1.797 59.966 58.000 0.281 0.000 1.239 67 F CB -0.102 39.053 39.000 0.257 0.000 0.991 67 F HN 0.150 nan 8.300 nan 0.000 0.474 68 N N -0.300 118.539 118.700 0.232 0.000 2.120 68 N HA -0.241 4.498 4.740 -0.001 0.000 0.188 68 N C 1.795 177.382 175.510 0.129 0.000 1.024 68 N CA 1.205 54.356 53.050 0.168 0.000 0.852 68 N CB -0.079 38.464 38.487 0.092 0.000 1.003 68 N HN 0.482 nan 8.380 nan 0.000 0.424 69 Q N 0.171 120.046 119.800 0.125 0.000 2.061 69 Q HA -0.167 4.172 4.340 -0.001 0.000 0.204 69 Q C 1.254 177.321 176.000 0.111 0.000 0.984 69 Q CA 1.472 57.334 55.803 0.098 0.000 0.846 69 Q CB 0.001 28.788 28.738 0.082 0.000 0.902 69 Q HN 0.443 nan 8.270 nan 0.000 0.421 70 D N -0.136 120.373 120.400 0.182 0.000 2.117 70 D HA -0.112 4.527 4.640 -0.001 0.000 0.198 70 D C 2.011 178.422 176.300 0.185 0.000 0.982 70 D CA 0.864 54.977 54.000 0.187 0.000 0.828 70 D CB -0.171 40.800 40.800 0.286 0.000 0.967 70 D HN 0.043 nan 8.370 nan 0.000 0.464 71 V N 1.494 121.485 119.914 0.128 0.000 2.295 71 V HA -0.230 3.890 4.120 -0.001 0.000 0.246 71 V C 2.553 178.628 176.094 -0.033 0.000 1.049 71 V CA 1.796 64.062 62.300 -0.057 0.000 1.024 71 V CB -0.856 30.638 31.823 -0.549 0.000 0.648 71 V HN 0.179 nan 8.190 nan 0.000 0.447 72 A N 0.112 122.938 122.820 0.010 0.000 1.883 72 A HA -0.171 4.148 4.320 -0.001 0.000 0.217 72 A C 2.402 179.987 177.584 0.001 0.000 1.186 72 A CA 2.318 54.365 52.037 0.018 0.000 0.624 72 A CB -0.846 18.179 19.000 0.043 0.000 0.822 72 A HN 0.594 nan 8.150 nan 0.000 0.444 73 A N -0.479 122.349 122.820 0.014 0.000 1.969 73 A HA 0.243 4.562 4.320 -0.001 0.000 0.218 73 A C 2.445 180.019 177.584 -0.017 0.000 1.169 73 A CA 1.827 53.864 52.037 -0.001 0.000 0.635 73 A CB -0.842 18.164 19.000 0.009 0.000 0.810 73 A HN 1.004 nan 8.150 nan 0.000 0.445 74 A N -0.429 122.391 122.820 -0.001 0.000 1.873 74 A HA 0.008 4.327 4.320 -0.001 0.000 0.215 74 A C 2.214 179.762 177.584 -0.060 0.000 1.186 74 A CA 1.738 53.771 52.037 -0.006 0.000 0.616 74 A CB -0.935 18.107 19.000 0.070 0.000 0.823 74 A HN 0.359 nan 8.150 nan 0.000 0.442 75 V N -0.046 119.821 119.914 -0.079 0.000 2.295 75 V HA -0.251 3.868 4.120 -0.001 0.000 0.246 75 V C 2.685 178.662 176.094 -0.195 0.000 1.049 75 V CA 2.431 64.629 62.300 -0.171 0.000 1.024 75 V CB -0.797 30.958 31.823 -0.113 0.000 0.648 75 V HN 0.608 nan 8.190 nan 0.000 0.447 76 R N 0.866 121.300 120.500 -0.109 0.000 2.081 76 R HA -0.086 4.253 4.340 -0.001 0.000 0.235 76 R C 2.242 178.487 176.300 -0.093 0.000 1.131 76 R CA 1.788 57.833 56.100 -0.090 0.000 0.960 76 R CB -1.184 29.087 30.300 -0.048 0.000 0.856 76 R HN 0.490 nan 8.270 nan 0.000 0.436 77 G N 0.160 108.912 108.800 -0.080 0.000 2.402 77 G HA2 -0.203 3.756 3.960 -0.001 0.000 0.216 77 G HA3 -0.203 3.756 3.960 -0.001 0.000 0.216 77 G C 1.518 176.367 174.900 -0.085 0.000 1.162 77 G CA 0.880 45.940 45.100 -0.068 0.000 0.777 77 G HN 0.326 nan 8.290 nan 0.000 0.539 78 I N 0.472 120.967 120.570 -0.124 0.000 2.151 78 I HA -0.180 3.989 4.170 -0.001 0.000 0.243 78 I C 2.540 178.563 176.117 -0.155 0.000 1.080 78 I CA 0.933 62.145 61.300 -0.148 0.000 1.339 78 I CB -0.122 37.730 38.000 -0.246 0.000 1.039 78 I HN 0.118 nan 8.210 nan 0.000 0.409 79 L N -0.159 120.943 121.223 -0.202 0.000 2.465 79 L HA -0.086 4.253 4.340 -0.001 0.000 0.224 79 L C 2.111 178.939 176.870 -0.071 0.000 1.145 79 L CA 0.787 55.540 54.840 -0.145 0.000 0.834 79 L CB -0.357 41.606 42.059 -0.160 0.000 0.944 79 L HN 0.165 nan 8.230 nan 0.000 0.451 80 R N -0.664 119.799 120.500 -0.062 0.000 2.334 80 R HA 0.088 4.427 4.340 -0.001 0.000 0.216 80 R C 0.488 176.772 176.300 -0.027 0.000 0.905 80 R CA -0.161 55.917 56.100 -0.037 0.000 1.064 80 R CB 0.119 30.398 30.300 -0.034 0.000 1.046 80 R HN 0.151 nan 8.270 nan 0.000 0.508 81 N N 0.512 119.194 118.700 -0.029 0.000 2.425 81 N HA 0.125 4.865 4.740 -0.001 0.000 0.268 81 N C 0.346 175.854 175.510 -0.004 0.000 0.991 81 N CA 0.028 53.068 53.050 -0.016 0.000 0.931 81 N CB 1.784 40.260 38.487 -0.019 0.000 1.130 81 N HN 0.031 nan 8.380 nan 0.000 0.493 82 A N 4.467 127.287 122.820 0.000 0.000 2.015 82 A HA -0.102 4.217 4.320 -0.001 0.000 0.219 82 A C 1.896 179.488 177.584 0.013 0.000 1.163 82 A CA 1.268 53.309 52.037 0.007 0.000 0.646 82 A CB -0.024 18.979 19.000 0.005 0.000 0.806 82 A HN 0.777 nan 8.150 nan 0.000 0.448 83 K N -0.614 119.794 120.400 0.014 0.000 2.098 83 K HA 0.165 4.484 4.320 -0.001 0.000 0.203 83 K C 1.627 178.246 176.600 0.030 0.000 1.051 83 K CA 1.008 57.307 56.287 0.021 0.000 0.957 83 K CB -0.169 32.344 32.500 0.022 0.000 0.738 83 K HN 0.431 nan 8.250 nan 0.000 0.447 84 L N 0.826 122.066 121.223 0.029 0.000 2.249 84 L HA 0.015 4.355 4.340 -0.001 0.000 0.207 84 L C 2.479 179.393 176.870 0.074 0.000 1.090 84 L CA 0.553 55.421 54.840 0.047 0.000 0.802 84 L CB -0.229 41.845 42.059 0.026 0.000 0.947 84 L HN 0.106 nan 8.230 nan 0.000 0.453 85 K N 0.986 121.413 120.400 0.046 0.000 2.020 85 K HA -0.173 4.146 4.320 -0.001 0.000 0.212 85 K C -0.534 176.134 176.600 0.113 0.000 1.050 85 K CA 1.722 58.047 56.287 0.064 0.000 0.929 85 K CB -0.793 31.723 32.500 0.025 0.000 0.714 85 K HN 0.168 nan 8.250 nan 0.000 0.443 86 P HA -0.109 nan 4.420 nan 0.000 0.217 86 P C 1.591 178.945 177.300 0.090 0.000 1.150 86 P CA 1.044 64.188 63.100 0.074 0.000 0.832 86 P CB -0.048 31.678 31.700 0.044 0.000 0.787 87 V N -0.676 119.295 119.914 0.096 0.000 2.307 87 V HA -0.261 3.859 4.120 -0.001 0.000 0.245 87 V C 2.602 178.783 176.094 0.145 0.000 1.045 87 V CA 1.777 64.138 62.300 0.100 0.000 1.024 87 V CB -1.638 30.235 31.823 0.085 0.000 0.651 87 V HN -0.030 nan 8.190 nan 0.000 0.449 88 Y N 1.567 121.900 120.300 0.055 0.000 2.081 88 Y HA -0.310 4.238 4.550 -0.003 0.000 0.280 88 Y C 2.427 178.360 175.900 0.054 0.000 1.163 88 Y CA 2.310 60.444 58.100 0.058 0.000 1.135 88 Y CB -0.350 38.133 38.460 0.039 0.000 0.970 88 Y HN 0.292 nan 8.280 nan 0.000 0.498 89 D N -0.819 119.709 120.400 0.213 0.000 2.219 89 D HA -0.148 4.491 4.640 -0.001 0.000 0.205 89 D C 2.396 178.715 176.300 0.031 0.000 0.970 89 D CA 1.489 55.557 54.000 0.114 0.000 0.851 89 D CB -0.399 40.485 40.800 0.140 0.000 0.943 89 D HN 0.506 nan 8.370 nan 0.000 0.488 90 S N -0.496 115.230 115.700 0.044 0.000 2.461 90 S HA -0.017 4.452 4.470 -0.001 0.000 0.228 90 S C 1.031 175.662 174.600 0.052 0.000 1.005 90 S CA -0.005 58.221 58.200 0.043 0.000 0.942 90 S CB -0.158 63.072 63.200 0.050 0.000 0.776 90 S HN 0.097 nan 8.310 nan 0.000 0.514 91 L N 2.844 124.077 121.223 0.017 0.000 2.375 91 L HA 0.381 4.720 4.340 -0.001 0.000 0.271 91 L C 0.157 176.983 176.870 -0.074 0.000 1.107 91 L CA -0.890 53.965 54.840 0.026 0.000 0.806 91 L CB 0.746 42.809 42.059 0.006 0.000 1.146 91 L HN 0.353 nan 8.230 nan 0.000 0.447 92 D N 1.286 121.655 120.400 -0.052 0.000 2.362 92 D HA 0.101 4.740 4.640 -0.001 0.000 0.238 92 D C 0.963 177.167 176.300 -0.160 0.000 1.212 92 D CA 0.095 54.038 54.000 -0.096 0.000 0.902 92 D CB 0.911 41.655 40.800 -0.092 0.000 1.180 92 D HN 0.565 nan 8.370 nan 0.000 0.445 93 A N 0.887 123.628 122.820 -0.132 0.000 1.972 93 A HA -0.104 4.215 4.320 -0.001 0.000 0.219 93 A C 2.108 179.606 177.584 -0.143 0.000 1.169 93 A CA 1.279 53.242 52.037 -0.122 0.000 0.635 93 A CB -0.822 18.154 19.000 -0.040 0.000 0.810 93 A HN 0.455 nan 8.150 nan 0.000 0.446 94 V N -0.080 119.704 119.914 -0.218 0.000 2.323 94 V HA -0.229 3.890 4.120 -0.001 0.000 0.244 94 V C 2.561 178.360 176.094 -0.492 0.000 1.041 94 V CA 2.090 64.125 62.300 -0.441 0.000 1.025 94 V CB -0.797 30.645 31.823 -0.634 0.000 0.656 94 V HN 0.523 nan 8.190 nan 0.000 0.451 95 R N -0.082 120.187 120.500 -0.385 0.000 2.120 95 R HA -0.156 4.184 4.340 -0.001 0.000 0.234 95 R C 2.263 178.423 176.300 -0.233 0.000 1.123 95 R CA 1.380 57.287 56.100 -0.322 0.000 0.975 95 R CB -0.299 29.888 30.300 -0.188 0.000 0.866 95 R HN 0.623 nan 8.270 nan 0.000 0.446 96 E N 0.137 120.206 120.200 -0.218 0.000 2.118 96 E HA -0.228 4.122 4.350 -0.001 0.000 0.195 96 E C 2.070 178.614 176.600 -0.093 0.000 0.992 96 E CA 1.431 57.708 56.400 -0.204 0.000 0.804 96 E CB -0.144 29.280 29.700 -0.460 0.000 0.741 96 E HN 0.365 nan 8.360 nan 0.000 0.458 97 C N 0.591 119.803 119.300 -0.147 0.000 2.413 97 C HA -0.140 4.319 4.460 -0.001 0.000 0.277 97 C C 2.888 177.759 174.990 -0.200 0.000 1.265 97 C CA 0.801 59.760 59.018 -0.098 0.000 1.752 97 C CB -1.033 26.723 27.740 0.026 0.000 1.998 97 C HN 0.525 nan 8.230 nan 0.000 0.489 98 A N 0.004 122.563 122.820 -0.436 0.000 1.933 98 A HA -0.143 4.176 4.320 -0.001 0.000 0.218 98 A C 2.043 179.363 177.584 -0.440 0.000 1.175 98 A CA 1.639 53.270 52.037 -0.678 0.000 0.628 98 A CB -0.593 17.456 19.000 -1.586 0.000 0.814 98 A HN 0.500 nan 8.150 nan 0.000 0.444 99 L N -0.061 121.058 121.223 -0.172 0.000 2.056 99 L HA -0.076 4.263 4.340 -0.001 0.000 0.207 99 L C 2.239 179.154 176.870 0.075 0.000 1.078 99 L CA 1.634 56.571 54.840 0.162 0.000 0.749 99 L CB -0.396 41.848 42.059 0.308 0.000 0.901 99 L HN 0.440 nan 8.230 nan 0.000 0.433 100 I N -0.323 120.287 120.570 0.066 0.000 2.208 100 I HA -0.323 3.847 4.170 -0.001 0.000 0.245 100 I C 2.393 178.536 176.117 0.044 0.000 1.097 100 I CA 1.443 62.775 61.300 0.053 0.000 1.363 100 I CB -0.671 37.347 38.000 0.031 0.000 1.051 100 I HN 0.438 nan 8.210 nan 0.000 0.413 101 N N 1.383 120.079 118.700 -0.006 0.000 2.069 101 N HA -0.205 4.534 4.740 -0.001 0.000 0.191 101 N C 1.963 177.526 175.510 0.089 0.000 1.031 101 N CA 1.833 54.899 53.050 0.028 0.000 0.852 101 N CB -0.117 38.372 38.487 0.004 0.000 1.018 101 N HN 0.292 nan 8.380 nan 0.000 0.423 102 M N -0.001 119.595 119.600 -0.007 0.000 2.080 102 M HA -0.147 4.332 4.480 -0.001 0.000 0.260 102 M C 2.249 178.488 176.300 -0.101 0.000 1.068 102 M CA 1.183 56.385 55.300 -0.162 0.000 1.109 102 M CB -0.253 32.125 32.600 -0.369 0.000 1.342 102 M HN -0.044 nan 8.290 nan 0.000 0.405 103 V N -0.124 119.773 119.914 -0.028 0.000 2.343 103 V HA -0.271 3.848 4.120 -0.001 0.000 0.247 103 V C 2.122 178.255 176.094 0.066 0.000 1.051 103 V CA 1.847 64.145 62.300 -0.004 0.000 1.036 103 V CB -0.798 31.029 31.823 0.005 0.000 0.654 103 V HN 0.358 nan 8.190 nan 0.000 0.451 104 F N 0.655 120.592 119.950 -0.021 0.000 2.126 104 F HA -0.270 4.256 4.527 -0.002 0.000 0.299 104 F C 2.581 178.401 175.800 0.034 0.000 1.096 104 F CA 2.467 60.478 58.000 0.019 0.000 1.255 104 F CB -0.180 38.849 39.000 0.049 0.000 0.997 104 F HN 0.146 nan 8.300 nan 0.000 0.479 105 Q N -0.167 119.805 119.800 0.285 0.000 2.096 105 Q HA -0.155 4.184 4.340 -0.001 0.000 0.197 105 Q C 1.995 178.051 176.000 0.093 0.000 0.964 105 Q CA 1.792 57.727 55.803 0.220 0.000 0.838 105 Q CB -0.054 28.845 28.738 0.267 0.000 0.906 105 Q HN 0.625 nan 8.270 nan 0.000 0.444 106 M N -2.427 117.183 119.600 0.017 0.000 2.306 106 M HA 0.385 4.864 4.480 -0.001 0.000 0.292 106 M C 0.295 176.586 176.300 -0.016 0.000 1.018 106 M CA 0.619 55.922 55.300 0.005 0.000 1.007 106 M CB 1.565 34.145 32.600 -0.033 0.000 1.510 106 M HN 0.111 nan 8.290 nan 0.000 0.537 107 G N 1.732 110.509 108.800 -0.038 0.000 2.712 107 G HA2 -0.190 3.769 3.960 -0.001 0.000 0.686 107 G HA3 -0.190 3.769 3.960 -0.001 0.000 0.686 107 G C -0.263 174.615 174.900 -0.037 0.000 1.321 107 G CA 0.003 45.076 45.100 -0.045 0.000 0.813 107 G HN 0.508 nan 8.290 nan 0.000 0.599 108 E N -0.522 119.657 120.200 -0.034 0.000 2.051 108 E HA -0.128 4.221 4.350 -0.001 0.000 0.192 108 E C 2.762 179.356 176.600 -0.010 0.000 0.991 108 E CA 1.888 58.273 56.400 -0.026 0.000 0.799 108 E CB -0.113 29.571 29.700 -0.027 0.000 0.748 108 E HN 0.618 nan 8.360 nan 0.000 0.449 109 T N -0.224 114.328 114.554 -0.003 0.000 2.720 109 T HA -0.155 4.194 4.350 -0.001 0.000 0.268 109 T C 1.769 176.493 174.700 0.040 0.000 1.037 109 T CA 1.184 63.292 62.100 0.014 0.000 1.144 109 T CB -0.624 68.248 68.868 0.008 0.000 0.864 109 T HN 0.368 nan 8.240 nan 0.000 0.444 110 G N 1.142 109.967 108.800 0.041 0.000 2.446 110 G HA2 -0.189 3.770 3.960 -0.001 0.000 0.217 110 G HA3 -0.189 3.770 3.960 -0.001 0.000 0.217 110 G C 1.705 176.695 174.900 0.151 0.000 1.168 110 G CA 1.041 46.199 45.100 0.096 0.000 0.771 110 G HN 0.452 nan 8.290 nan 0.000 0.551 111 V N 1.583 121.505 119.914 0.013 0.000 2.358 111 V HA -0.086 4.033 4.120 -0.001 0.000 0.246 111 V C 3.294 179.425 176.094 0.061 0.000 1.047 111 V CA 1.832 64.082 62.300 -0.084 0.000 1.035 111 V CB -0.889 30.823 31.823 -0.185 0.000 0.658 111 V HN 0.465 nan 8.190 nan 0.000 0.452 112 A N 0.669 123.523 122.820 0.057 0.000 2.125 112 A HA -0.054 4.266 4.320 -0.001 0.000 0.219 112 A C 2.259 179.903 177.584 0.101 0.000 1.156 112 A CA 1.600 53.675 52.037 0.063 0.000 0.671 112 A CB -0.883 18.138 19.000 0.035 0.000 0.794 112 A HN 0.560 nan 8.150 nan 0.000 0.459 113 G N -1.837 107.051 108.800 0.147 0.000 2.650 113 G HA2 0.072 4.031 3.960 -0.001 0.000 0.214 113 G HA3 0.072 4.031 3.960 -0.001 0.000 0.214 113 G C 0.528 175.506 174.900 0.130 0.000 1.136 113 G CA -0.101 45.069 45.100 0.116 0.000 0.789 113 G HN 0.464 nan 8.290 nan 0.000 0.536 114 F N 2.204 122.141 119.950 -0.022 0.000 2.668 114 F HA 0.146 4.671 4.527 -0.003 0.000 0.365 114 F C 1.988 177.773 175.800 -0.026 0.000 1.165 114 F CA -0.404 57.583 58.000 -0.022 0.000 1.344 114 F CB -0.034 38.942 39.000 -0.040 0.000 1.658 114 F HN -0.042 nan 8.300 nan 0.000 0.620 115 T N -0.629 113.974 114.554 0.082 0.000 2.684 115 T HA -0.218 4.131 4.350 -0.001 0.000 0.267 115 T C 1.973 176.693 174.700 0.033 0.000 1.036 115 T CA 1.489 63.617 62.100 0.046 0.000 1.148 115 T CB -0.082 68.796 68.868 0.016 0.000 0.863 115 T HN 0.385 nan 8.240 nan 0.000 0.436 116 N N 1.019 119.731 118.700 0.021 0.000 2.216 116 N HA 0.003 4.742 4.740 -0.001 0.000 0.183 116 N C 2.198 177.719 175.510 0.019 0.000 1.017 116 N CA 0.896 53.950 53.050 0.008 0.000 0.861 116 N CB -0.477 38.006 38.487 -0.007 0.000 0.986 116 N HN 0.266 nan 8.380 nan 0.000 0.428 117 S N 1.429 117.167 115.700 0.062 0.000 2.368 117 S HA 0.039 4.509 4.470 -0.001 0.000 0.225 117 S C 2.169 176.761 174.600 -0.013 0.000 1.030 117 S CA 0.570 58.802 58.200 0.053 0.000 0.999 117 S CB -0.249 63.048 63.200 0.162 0.000 0.844 117 S HN 0.226 nan 8.310 nan 0.000 0.459 118 L N 1.050 122.280 121.223 0.011 0.000 2.042 118 L HA -0.133 4.206 4.340 -0.001 0.000 0.210 118 L C 2.740 179.594 176.870 -0.028 0.000 1.076 118 L CA 1.372 56.201 54.840 -0.018 0.000 0.749 118 L CB -0.445 41.625 42.059 0.017 0.000 0.893 118 L HN 0.262 nan 8.230 nan 0.000 0.432 119 R N 0.284 120.771 120.500 -0.021 0.000 2.073 119 R HA -0.181 4.158 4.340 -0.001 0.000 0.234 119 R C 2.355 178.614 176.300 -0.068 0.000 1.134 119 R CA 1.641 57.719 56.100 -0.037 0.000 0.952 119 R CB -0.170 30.113 30.300 -0.029 0.000 0.850 119 R HN 0.265 nan 8.270 nan 0.000 0.433 120 M N 0.427 119.985 119.600 -0.070 0.000 2.159 120 M HA -0.179 4.300 4.480 -0.001 0.000 0.263 120 M C 2.246 178.448 176.300 -0.164 0.000 1.063 120 M CA 1.554 56.790 55.300 -0.106 0.000 1.110 120 M CB -0.222 32.335 32.600 -0.070 0.000 1.374 120 M HN 0.198 nan 8.290 nan 0.000 0.411 121 L N -0.360 120.795 121.223 -0.114 0.000 2.017 121 L HA -0.239 4.100 4.340 -0.001 0.000 0.208 121 L C 2.671 179.470 176.870 -0.119 0.000 1.073 121 L CA 1.267 56.062 54.840 -0.074 0.000 0.745 121 L CB -0.667 41.359 42.059 -0.054 0.000 0.894 121 L HN 0.291 nan 8.230 nan 0.000 0.432 122 Q N 0.403 120.153 119.800 -0.082 0.000 2.112 122 Q HA -0.269 4.070 4.340 -0.001 0.000 0.206 122 Q C 2.050 177.965 176.000 -0.140 0.000 0.987 122 Q CA 1.782 57.544 55.803 -0.069 0.000 0.858 122 Q CB -0.107 28.607 28.738 -0.040 0.000 0.905 122 Q HN 0.469 nan 8.270 nan 0.000 0.420 123 Q N -0.229 119.453 119.800 -0.195 0.000 2.444 123 Q HA 0.030 4.369 4.340 -0.001 0.000 0.206 123 Q C -0.456 175.300 176.000 -0.407 0.000 0.948 123 Q CA 0.319 55.983 55.803 -0.232 0.000 0.946 123 Q CB 0.314 28.939 28.738 -0.189 0.000 1.027 123 Q HN 0.277 nan 8.270 nan 0.000 0.513 124 K N 0.333 120.323 120.400 -0.684 0.000 3.071 124 K HA -0.216 4.103 4.320 -0.001 0.000 0.265 124 K C -0.688 175.141 176.600 -1.284 0.000 1.060 124 K CA 0.559 55.977 56.287 -1.449 0.000 0.767 124 K CB -1.368 30.580 32.500 -0.920 0.000 1.241 124 K HN 0.247 nan 8.250 nan 0.000 0.486 125 R N 0.291 120.334 120.500 -0.762 0.000 3.171 125 R HA 0.100 4.439 4.340 -0.001 0.000 0.241 125 R C 0.610 176.773 176.300 -0.229 0.000 1.421 125 R CA -0.287 55.567 56.100 -0.409 0.000 1.444 125 R CB -0.136 30.030 30.300 -0.222 0.000 1.247 125 R HN 0.305 nan 8.270 nan 0.000 0.636 126 W N 0.503 121.801 121.300 -0.003 0.000 2.381 126 W HA -0.120 4.541 4.660 0.000 0.000 0.301 126 W C 1.241 177.769 176.519 0.014 0.000 1.205 126 W CA 0.322 57.672 57.345 0.007 0.000 1.285 126 W CB 0.100 29.573 29.460 0.021 0.000 1.133 126 W HN 0.379 nan 8.180 nan 0.000 0.521 127 D N 0.253 120.788 120.400 0.224 0.000 2.144 127 D HA -0.147 4.492 4.640 -0.001 0.000 0.200 127 D C 1.792 178.144 176.300 0.085 0.000 0.978 127 D CA 1.369 55.452 54.000 0.137 0.000 0.833 127 D CB -0.420 40.438 40.800 0.096 0.000 0.961 127 D HN 0.247 nan 8.370 nan 0.000 0.470 128 E N 0.461 120.691 120.200 0.049 0.000 2.077 128 E HA -0.142 4.208 4.350 -0.001 0.000 0.193 128 E C 2.104 178.722 176.600 0.031 0.000 0.989 128 E CA 1.019 57.431 56.400 0.019 0.000 0.800 128 E CB -0.089 29.601 29.700 -0.016 0.000 0.746 128 E HN 0.212 nan 8.360 nan 0.000 0.452 129 A N 1.589 124.435 122.820 0.043 0.000 1.902 129 A HA -0.154 4.165 4.320 -0.001 0.000 0.217 129 A C 2.415 180.048 177.584 0.081 0.000 1.181 129 A CA 1.796 53.859 52.037 0.044 0.000 0.623 129 A CB -0.711 18.315 19.000 0.043 0.000 0.818 129 A HN 0.300 nan 8.150 nan 0.000 0.443 130 A N -0.629 122.265 122.820 0.122 0.000 1.902 130 A HA -0.020 4.300 4.320 -0.001 0.000 0.217 130 A C 2.241 179.876 177.584 0.085 0.000 1.181 130 A CA 1.815 53.935 52.037 0.139 0.000 0.623 130 A CB -0.987 18.101 19.000 0.148 0.000 0.818 130 A HN 0.401 nan 8.150 nan 0.000 0.443 131 V N 1.126 121.070 119.914 0.050 0.000 2.332 131 V HA -0.281 3.838 4.120 -0.001 0.000 0.248 131 V C 2.509 178.605 176.094 0.004 0.000 1.055 131 V CA 2.232 64.535 62.300 0.005 0.000 1.038 131 V CB -0.884 30.941 31.823 0.003 0.000 0.651 131 V HN 0.755 nan 8.190 nan 0.000 0.450 132 N N -0.028 118.694 118.700 0.037 0.000 2.216 132 N HA -0.096 4.644 4.740 -0.001 0.000 0.183 132 N C 1.895 177.477 175.510 0.120 0.000 1.017 132 N CA 1.163 54.242 53.050 0.049 0.000 0.861 132 N CB -0.021 38.492 38.487 0.044 0.000 0.986 132 N HN 0.425 nan 8.380 nan 0.000 0.428 133 L N 0.877 122.217 121.223 0.196 0.000 2.131 133 L HA -0.119 4.220 4.340 -0.001 0.000 0.210 133 L C 2.464 179.578 176.870 0.406 0.000 1.092 133 L CA 1.211 56.297 54.840 0.409 0.000 0.759 133 L CB -0.342 41.976 42.059 0.432 0.000 0.903 133 L HN 0.169 nan 8.230 nan 0.000 0.435 134 A N -0.524 122.351 122.820 0.092 0.000 2.119 134 A HA -0.093 4.226 4.320 -0.001 0.000 0.217 134 A C 1.263 178.729 177.584 -0.197 0.000 1.153 134 A CA 0.666 52.530 52.037 -0.288 0.000 0.692 134 A CB -0.258 18.290 19.000 -0.754 0.000 0.799 134 A HN 0.264 nan 8.150 nan 0.000 0.458 135 K N 1.838 122.220 120.400 -0.031 0.000 2.307 135 K HA 0.252 4.571 4.320 -0.001 0.000 0.240 135 K C -0.620 176.005 176.600 0.042 0.000 1.214 135 K CA 0.240 56.518 56.287 -0.016 0.000 1.149 135 K CB -0.143 32.339 32.500 -0.029 0.000 1.668 135 K HN 0.479 nan 8.250 nan 0.000 0.314 136 S N -0.989 114.788 115.700 0.130 0.000 2.547 136 S HA 0.260 4.730 4.470 -0.001 0.000 0.270 136 S C 0.531 175.276 174.600 0.242 0.000 1.150 136 S CA -1.185 57.131 58.200 0.192 0.000 0.850 136 S CB 1.949 65.404 63.200 0.426 0.000 1.118 136 S HN 0.515 nan 8.310 nan 0.000 0.461 137 R N 0.212 120.835 120.500 0.204 0.000 2.103 137 R HA -0.155 4.185 4.340 -0.001 0.000 0.242 137 R C 1.840 178.322 176.300 0.303 0.000 1.142 137 R CA 2.286 58.510 56.100 0.208 0.000 0.960 137 R CB -0.535 29.865 30.300 0.166 0.000 0.858 137 R HN 0.793 nan 8.270 nan 0.000 0.439 138 W N 0.699 122.133 121.300 0.222 0.000 2.301 138 W HA -0.339 4.321 4.660 -0.000 0.000 0.325 138 W C 1.952 178.597 176.519 0.209 0.000 1.250 138 W CA 2.121 59.610 57.345 0.240 0.000 1.261 138 W CB -1.147 28.526 29.460 0.355 0.000 1.157 138 W HN 0.239 nan 8.180 nan 0.000 0.473 139 Y N 1.423 121.691 120.300 -0.053 0.000 2.145 139 Y HA -0.258 4.291 4.550 -0.001 0.000 0.286 139 Y C 2.298 178.104 175.900 -0.158 0.000 1.145 139 Y CA 2.727 60.633 58.100 -0.323 0.000 1.148 139 Y CB -0.949 37.417 38.460 -0.155 0.000 0.981 139 Y HN 0.023 nan 8.280 nan 0.000 0.507 140 N N -0.398 118.393 118.700 0.152 0.000 2.120 140 N HA -0.198 4.541 4.740 -0.001 0.000 0.188 140 N C 1.645 177.131 175.510 -0.040 0.000 1.024 140 N CA 1.653 54.747 53.050 0.073 0.000 0.852 140 N CB -0.123 38.435 38.487 0.118 0.000 1.003 140 N HN 0.382 nan 8.380 nan 0.000 0.424 141 Q N -0.646 119.144 119.800 -0.017 0.000 2.212 141 Q HA 0.052 4.392 4.340 -0.001 0.000 0.199 141 Q C 0.392 176.345 176.000 -0.079 0.000 0.950 141 Q CA 1.006 56.796 55.803 -0.021 0.000 0.863 141 Q CB 0.053 28.815 28.738 0.041 0.000 0.944 141 Q HN 0.457 nan 8.270 nan 0.000 0.465 142 T N -1.862 112.594 114.554 -0.163 0.000 3.410 142 T HA 0.293 4.642 4.350 -0.001 0.000 0.328 142 T C -2.300 172.144 174.700 -0.427 0.000 1.567 142 T CA -1.529 60.445 62.100 -0.210 0.000 1.626 142 T CB 1.473 70.282 68.868 -0.097 0.000 0.939 142 T HN -0.095 nan 8.240 nan 0.000 0.656 143 P HA -0.048 nan 4.420 nan 0.000 0.218 143 P C 1.076 178.022 177.300 -0.591 0.000 1.152 143 P CA 0.889 63.486 63.100 -0.839 0.000 0.826 143 P CB 0.197 31.478 31.700 -0.698 0.000 0.790 144 N N -0.144 118.354 118.700 -0.337 0.000 2.188 144 N HA -0.107 4.632 4.740 -0.001 0.000 0.184 144 N C 2.202 177.591 175.510 -0.203 0.000 1.018 144 N CA 0.424 53.337 53.050 -0.229 0.000 0.858 144 N CB -0.266 38.129 38.487 -0.153 0.000 0.989 144 N HN 0.077 nan 8.380 nan 0.000 0.426 145 R N 1.295 121.685 120.500 -0.183 0.000 2.075 145 R HA -0.020 4.320 4.340 -0.001 0.000 0.232 145 R C 2.169 178.398 176.300 -0.117 0.000 1.126 145 R CA 1.285 57.332 56.100 -0.088 0.000 0.963 145 R CB -0.184 30.120 30.300 0.008 0.000 0.858 145 R HN 0.126 nan 8.270 nan 0.000 0.435 146 A N 1.341 123.931 122.820 -0.383 0.000 1.902 146 A HA -0.180 4.139 4.320 -0.001 0.000 0.217 146 A C 2.001 179.452 177.584 -0.221 0.000 1.181 146 A CA 1.688 53.339 52.037 -0.643 0.000 0.623 146 A CB -0.373 17.777 19.000 -1.417 0.000 0.818 146 A HN 0.380 nan 8.150 nan 0.000 0.443 147 K N -0.562 119.728 120.400 -0.183 0.000 2.063 147 K HA -0.168 4.151 4.320 -0.001 0.000 0.208 147 K C 2.330 178.930 176.600 -0.000 0.000 1.048 147 K CA 1.694 57.974 56.287 -0.011 0.000 0.928 147 K CB -0.209 32.267 32.500 -0.040 0.000 0.713 147 K HN 0.431 nan 8.250 nan 0.000 0.442 148 R N 0.348 120.807 120.500 -0.068 0.000 2.073 148 R HA -0.108 4.231 4.340 -0.001 0.000 0.234 148 R C 2.344 178.707 176.300 0.106 0.000 1.134 148 R CA 1.423 57.455 56.100 -0.113 0.000 0.952 148 R CB -0.560 29.481 30.300 -0.432 0.000 0.850 148 R HN 0.022 nan 8.270 nan 0.000 0.433 149 V N 1.571 121.610 119.914 0.208 0.000 2.295 149 V HA -0.243 3.876 4.120 -0.001 0.000 0.246 149 V C 2.298 178.536 176.094 0.239 0.000 1.049 149 V CA 1.772 64.228 62.300 0.260 0.000 1.024 149 V CB -0.412 31.676 31.823 0.442 0.000 0.648 149 V HN 0.278 nan 8.190 nan 0.000 0.447 150 I N -0.126 120.647 120.570 0.339 0.000 2.226 150 I HA -0.231 3.938 4.170 -0.001 0.000 0.245 150 I C 2.533 178.794 176.117 0.240 0.000 1.100 150 I CA 1.768 63.301 61.300 0.388 0.000 1.374 150 I CB -0.667 37.529 38.000 0.328 0.000 1.057 150 I HN 0.301 nan 8.210 nan 0.000 0.413 151 T N 0.167 114.802 114.554 0.136 0.000 2.788 151 T HA -0.162 4.187 4.350 -0.001 0.000 0.268 151 T C 1.890 176.597 174.700 0.012 0.000 1.044 151 T CA 1.996 64.136 62.100 0.068 0.000 1.139 151 T CB -0.304 68.584 68.868 0.034 0.000 0.867 151 T HN 0.404 nan 8.240 nan 0.000 0.454 152 T N 1.464 116.011 114.554 -0.010 0.000 2.708 152 T HA -0.009 4.340 4.350 -0.001 0.000 0.266 152 T C 1.615 176.176 174.700 -0.232 0.000 1.037 152 T CA 1.072 63.060 62.100 -0.187 0.000 1.146 152 T CB -0.590 68.133 68.868 -0.241 0.000 0.865 152 T HN 0.393 nan 8.240 nan 0.000 0.435 153 F N 1.049 120.932 119.950 -0.112 0.000 2.134 153 F HA -0.052 4.475 4.527 -0.001 0.000 0.299 153 F C 2.828 178.490 175.800 -0.230 0.000 1.097 153 F CA 0.948 58.862 58.000 -0.143 0.000 1.264 153 F CB -0.128 38.894 39.000 0.036 0.000 1.001 153 F HN -0.031 nan 8.300 nan 0.000 0.479 154 R N 0.203 120.761 120.500 0.096 0.000 2.092 154 R HA -0.137 4.202 4.340 -0.001 0.000 0.231 154 R C 2.091 178.287 176.300 -0.173 0.000 1.119 154 R CA 1.948 58.081 56.100 0.055 0.000 0.970 154 R CB -0.316 30.046 30.300 0.104 0.000 0.864 154 R HN 0.364 nan 8.270 nan 0.000 0.440 155 T N -4.653 109.775 114.554 -0.209 0.000 3.015 155 T HA 0.197 4.546 4.350 -0.001 0.000 0.250 155 T C 1.267 175.761 174.700 -0.343 0.000 1.057 155 T CA 0.479 62.444 62.100 -0.226 0.000 1.066 155 T CB 0.641 69.436 68.868 -0.123 0.000 0.959 155 T HN 0.350 nan 8.240 nan 0.000 0.488 156 G N 2.018 110.557 108.800 -0.436 0.000 2.203 156 G HA2 -0.216 3.743 3.960 -0.001 0.000 0.263 156 G HA3 -0.216 3.743 3.960 -0.001 0.000 0.263 156 G C 0.222 174.885 174.900 -0.395 0.000 1.012 156 G CA 0.861 45.688 45.100 -0.456 0.000 0.749 156 G HN 1.277 nan 8.290 nan 0.000 0.512 157 T N -4.581 109.759 114.554 -0.357 0.000 2.907 157 T HA 0.581 4.930 4.350 -0.001 0.000 0.290 157 T C 0.387 174.895 174.700 -0.320 0.000 1.066 157 T CA -0.616 61.315 62.100 -0.281 0.000 1.012 157 T CB 1.374 70.186 68.868 -0.094 0.000 1.184 157 T HN 0.301 nan 8.240 nan 0.000 0.522 158 W N 0.383 121.685 121.300 0.003 0.000 3.391 158 W HA 0.256 4.915 4.660 -0.001 0.000 0.372 158 W C 0.803 177.375 176.519 0.089 0.000 1.171 158 W CA -0.590 56.791 57.345 0.060 0.000 1.862 158 W CB 0.017 29.496 29.460 0.033 0.000 1.048 158 W HN 0.743 nan 8.180 nan 0.000 0.726 159 D N 0.789 121.307 120.400 0.197 0.000 2.182 159 D HA -0.194 4.445 4.640 -0.001 0.000 0.201 159 D C 2.209 178.572 176.300 0.105 0.000 0.986 159 D CA 1.579 55.654 54.000 0.126 0.000 0.847 159 D CB -0.350 40.484 40.800 0.056 0.000 0.942 159 D HN 0.183 nan 8.370 nan 0.000 0.467 160 A N -1.074 121.807 122.820 0.101 0.000 2.206 160 A HA -0.058 4.261 4.320 -0.001 0.000 0.211 160 A C 1.194 178.653 177.584 -0.208 0.000 1.158 160 A CA 0.612 52.608 52.037 -0.069 0.000 0.761 160 A CB -0.338 18.573 19.000 -0.148 0.000 0.801 160 A HN 0.274 nan 8.150 nan 0.000 0.473 161 Y N -0.689 119.690 120.300 0.132 0.000 2.483 161 Y HA 0.288 4.837 4.550 -0.002 0.000 0.258 161 Y C 1.474 177.404 175.900 0.049 0.000 1.083 161 Y CA 0.609 58.768 58.100 0.099 0.000 1.283 161 Y CB 0.353 38.900 38.460 0.146 0.000 1.178 161 Y HN 0.179 nan 8.280 nan 0.000 0.515 162 K N 1.175 121.694 120.400 0.198 0.000 2.298 162 K HA 0.421 4.740 4.320 -0.001 0.000 0.280 162 K C 0.541 177.177 176.600 0.059 0.000 1.032 162 K CA 0.170 56.521 56.287 0.107 0.000 0.958 162 K CB -1.398 31.172 32.500 0.115 0.000 0.978 162 K HN 0.547 nan 8.250 nan 0.000 0.472 163 N N 1.209 119.929 118.700 0.034 0.000 2.885 163 N HA -0.049 4.690 4.740 -0.001 0.000 0.290 163 N C 0.074 175.593 175.510 0.015 0.000 1.013 163 N CA 1.422 54.482 53.050 0.018 0.000 0.851 163 N CB -1.184 37.308 38.487 0.008 0.000 0.945 163 N HN 0.590 nan 8.380 nan 0.000 0.600 164 L N 0.000 121.241 121.223 0.030 0.000 2.949 164 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 164 L CA 0.000 54.854 54.840 0.023 0.000 0.813 164 L CB 0.000 42.084 42.059 0.042 0.000 0.961 164 L HN 0.000 nan 8.230 nan 0.000 0.502