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 2b6t_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAAAI DATA SEQUENCE NMVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK 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 0.000 175.781 176.300 -0.865 0.000 1.140 1 M CA 0.000 54.782 55.300 -0.863 0.000 0.988 1 M CB 0.000 31.693 32.600 -1.512 0.000 1.302 2 N N 1.876 120.140 118.700 -0.726 0.000 3.039 2 N HA 0.490 5.230 4.740 -0.001 0.000 0.257 2 N C -0.085 175.256 175.510 -0.282 0.000 1.497 2 N CA -0.714 52.132 53.050 -0.340 0.000 0.861 2 N CB 0.308 38.757 38.487 -0.064 0.000 1.479 2 N HN 0.616 nan 8.380 nan 0.000 0.547 3 I N -0.392 120.137 120.570 -0.068 0.000 2.264 3 I HA -0.040 4.130 4.170 -0.001 0.000 0.248 3 I C 1.062 177.026 176.117 -0.255 0.000 1.111 3 I CA 1.450 62.654 61.300 -0.160 0.000 1.382 3 I CB -0.510 37.355 38.000 -0.225 0.000 1.060 3 I HN 0.599 nan 8.210 nan 0.000 0.418 4 F N 0.943 120.820 119.950 -0.122 0.000 2.113 4 F HA -0.147 4.379 4.527 -0.001 0.000 0.297 4 F C 2.519 178.370 175.800 0.085 0.000 1.103 4 F CA 1.850 59.834 58.000 -0.028 0.000 1.248 4 F CB -0.755 38.200 39.000 -0.074 0.000 0.999 4 F HN 0.095 nan 8.300 nan 0.000 0.475 5 E N -0.177 120.081 120.200 0.096 0.000 2.110 5 E HA -0.251 4.098 4.350 -0.001 0.000 0.193 5 E C 2.197 178.722 176.600 -0.125 0.000 0.988 5 E CA 1.220 57.600 56.400 -0.034 0.000 0.804 5 E CB -0.266 29.340 29.700 -0.157 0.000 0.745 5 E HN 0.421 nan 8.360 nan 0.000 0.458 6 M N 0.686 120.123 119.600 -0.271 0.000 2.059 6 M HA -0.189 4.290 4.480 -0.001 0.000 0.259 6 M C 2.135 178.336 176.300 -0.165 0.000 1.072 6 M CA 1.571 56.621 55.300 -0.415 0.000 1.117 6 M CB -0.026 32.270 32.600 -0.506 0.000 1.320 6 M HN 0.125 nan 8.290 nan 0.000 0.408 7 L N -0.232 120.929 121.223 -0.102 0.000 2.141 7 L HA -0.193 4.146 4.340 -0.001 0.000 0.209 7 L C 2.607 179.410 176.870 -0.111 0.000 1.094 7 L CA 0.910 55.689 54.840 -0.101 0.000 0.763 7 L CB -0.587 41.350 42.059 -0.202 0.000 0.908 7 L HN 0.336 nan 8.230 nan 0.000 0.437 8 R N 0.844 121.305 120.500 -0.066 0.000 2.096 8 R HA -0.136 4.203 4.340 -0.001 0.000 0.235 8 R C 1.985 178.242 176.300 -0.071 0.000 1.127 8 R CA 1.607 57.611 56.100 -0.159 0.000 0.968 8 R CB -0.519 29.738 30.300 -0.071 0.000 0.861 8 R HN 0.267 nan 8.270 nan 0.000 0.440 9 I N 0.426 120.997 120.570 0.001 0.000 2.202 9 I HA -0.241 3.928 4.170 -0.001 0.000 0.242 9 I C 1.440 177.603 176.117 0.076 0.000 1.091 9 I CA 1.617 62.956 61.300 0.064 0.000 1.368 9 I CB -0.269 37.842 38.000 0.185 0.000 1.058 9 I HN 0.166 nan 8.210 nan 0.000 0.410 10 D N 0.276 120.743 120.400 0.113 0.000 2.183 10 D HA -0.122 4.517 4.640 -0.001 0.000 0.203 10 D C 2.043 178.386 176.300 0.072 0.000 0.969 10 D CA 1.021 55.093 54.000 0.120 0.000 0.842 10 D CB -0.027 40.879 40.800 0.177 0.000 0.957 10 D HN 0.352 nan 8.370 nan 0.000 0.484 11 E N -0.175 120.038 120.200 0.022 0.000 2.340 11 E HA 0.235 4.584 4.350 -0.001 0.000 0.198 11 E C 1.355 177.954 176.600 -0.001 0.000 0.961 11 E CA 0.482 56.910 56.400 0.046 0.000 0.905 11 E CB 0.846 30.574 29.700 0.047 0.000 0.884 11 E HN 0.174 nan 8.360 nan 0.000 0.491 12 G N 1.634 110.401 108.800 -0.056 0.000 2.741 12 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.222 12 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.222 12 G C -0.938 173.898 174.900 -0.106 0.000 1.364 12 G CA -0.127 44.921 45.100 -0.085 0.000 0.866 12 G HN 0.185 nan 8.290 nan 0.000 0.555 13 L N -0.220 120.941 121.223 -0.105 0.000 2.441 13 L HA 0.871 5.211 4.340 -0.001 0.000 0.270 13 L C -0.135 176.686 176.870 -0.081 0.000 0.973 13 L CA -0.599 54.196 54.840 -0.074 0.000 0.842 13 L CB 1.701 43.720 42.059 -0.066 0.000 1.239 13 L HN 0.805 nan 8.230 nan 0.000 0.406 14 R N 5.048 125.524 120.500 -0.041 0.000 2.621 14 R HA 0.516 4.856 4.340 -0.001 0.000 0.292 14 R C 0.084 176.451 176.300 0.112 0.000 0.969 14 R CA -0.719 55.361 56.100 -0.034 0.000 0.887 14 R CB 1.991 32.134 30.300 -0.262 0.000 1.180 14 R HN 0.711 nan 8.270 nan 0.000 0.450 15 L N 1.322 122.590 121.223 0.076 0.000 2.567 15 L HA 0.179 4.518 4.340 -0.001 0.000 0.225 15 L C 0.375 177.302 176.870 0.096 0.000 1.119 15 L CA 0.379 55.267 54.840 0.080 0.000 0.871 15 L CB -0.045 42.040 42.059 0.043 0.000 1.036 15 L HN 0.376 nan 8.230 nan 0.000 0.459 16 K N 0.679 121.157 120.400 0.129 0.000 2.318 16 K HA 0.421 4.740 4.320 -0.001 0.000 0.249 16 K C -0.368 176.361 176.600 0.215 0.000 0.942 16 K CA -0.566 55.798 56.287 0.129 0.000 0.808 16 K CB 1.379 33.934 32.500 0.092 0.000 1.189 16 K HN -0.113 nan 8.250 nan 0.000 0.428 17 I N 5.143 125.803 120.570 0.150 0.000 2.906 17 I HA -0.046 4.124 4.170 -0.001 0.000 0.302 17 I C -0.231 176.043 176.117 0.262 0.000 1.220 17 I CA 0.655 62.041 61.300 0.142 0.000 1.441 17 I CB -0.271 37.753 38.000 0.039 0.000 1.336 17 I HN 0.652 nan 8.210 nan 0.000 0.565 18 Y N 4.498 124.903 120.300 0.176 0.000 2.669 18 Y HA 0.646 5.195 4.550 -0.001 0.000 0.335 18 Y C -1.029 174.972 175.900 0.169 0.000 1.116 18 Y CA -1.621 56.573 58.100 0.157 0.000 1.081 18 Y CB 0.871 39.386 38.460 0.093 0.000 1.297 18 Y HN 0.247 nan 8.280 nan 0.000 0.484 19 K N 2.182 122.719 120.400 0.229 0.000 2.156 19 K HA 0.204 4.523 4.320 -0.001 0.000 0.271 19 K C -0.822 175.874 176.600 0.160 0.000 0.995 19 K CA -0.787 55.517 56.287 0.028 0.000 0.890 19 K CB 1.057 33.506 32.500 -0.085 0.000 1.073 19 K HN 0.841 nan 8.250 nan 0.000 0.454 20 D N 0.621 121.051 120.400 0.049 0.000 2.376 20 D HA -0.067 4.573 4.640 -0.001 0.000 0.268 20 D C 1.125 177.456 176.300 0.053 0.000 1.252 20 D CA -0.181 53.906 54.000 0.144 0.000 1.041 20 D CB -0.061 40.810 40.800 0.118 0.000 1.109 20 D HN 0.546 nan 8.370 nan 0.000 0.552 21 T N -3.312 111.276 114.554 0.056 0.000 2.995 21 T HA -0.078 4.271 4.350 -0.001 0.000 0.269 21 T C 1.042 175.699 174.700 -0.072 0.000 1.091 21 T CA 0.697 62.803 62.100 0.010 0.000 1.128 21 T CB -0.190 68.702 68.868 0.041 0.000 0.891 21 T HN 0.356 nan 8.240 nan 0.000 0.492 22 E N 0.947 121.055 120.200 -0.154 0.000 2.479 22 E HA 0.245 4.595 4.350 -0.001 0.000 0.193 22 E C 1.589 177.836 176.600 -0.589 0.000 1.049 22 E CA 0.550 56.726 56.400 -0.373 0.000 0.870 22 E CB 0.139 29.542 29.700 -0.496 0.000 0.944 22 E HN 0.733 nan 8.360 nan 0.000 0.492 23 G N 1.172 109.734 108.800 -0.397 0.000 2.131 23 G HA2 -0.255 3.704 3.960 -0.001 0.000 0.223 23 G HA3 -0.255 3.704 3.960 -0.001 0.000 0.223 23 G C -0.375 174.292 174.900 -0.389 0.000 0.990 23 G CA -0.137 44.747 45.100 -0.360 0.000 0.671 23 G HN 0.124 nan 8.290 nan 0.000 0.521 24 Y N -0.100 120.091 120.300 -0.181 0.000 2.323 24 Y HA 0.624 5.174 4.550 -0.001 0.000 0.331 24 Y C 0.776 176.525 175.900 -0.252 0.000 1.092 24 Y CA -2.100 55.865 58.100 -0.225 0.000 1.150 24 Y CB 0.474 38.865 38.460 -0.115 0.000 1.200 24 Y HN 0.174 nan 8.280 nan 0.000 0.472 25 Y N 1.614 121.965 120.300 0.085 0.000 2.721 25 Y HA 0.202 4.751 4.550 -0.001 0.000 0.329 25 Y C 0.739 176.559 175.900 -0.133 0.000 1.211 25 Y CA 0.378 58.453 58.100 -0.042 0.000 1.512 25 Y CB -0.046 38.403 38.460 -0.017 0.000 1.249 25 Y HN 0.507 nan 8.280 nan 0.000 0.549 26 T N 4.384 118.835 114.554 -0.171 0.000 2.864 26 T HA 0.697 5.046 4.350 -0.001 0.000 0.299 26 T C -1.283 173.128 174.700 -0.482 0.000 1.166 26 T CA -0.704 61.172 62.100 -0.374 0.000 1.007 26 T CB 2.085 70.609 68.868 -0.574 0.000 1.219 26 T HN 0.482 nan 8.240 nan 0.000 0.506 27 I N -0.158 120.314 120.570 -0.162 0.000 3.095 27 I HA 0.629 4.798 4.170 -0.001 0.000 0.310 27 I C 0.580 176.863 176.117 0.276 0.000 1.196 27 I CA 0.471 61.824 61.300 0.089 0.000 0.985 27 I CB 1.677 39.743 38.000 0.111 0.000 1.250 27 I HN 0.932 nan 8.210 nan 0.000 0.446 28 G N 4.670 113.663 108.800 0.323 0.000 2.531 28 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.274 28 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.274 28 G C -0.085 174.940 174.900 0.209 0.000 1.159 28 G CA 0.264 45.492 45.100 0.215 0.000 0.969 28 G HN 0.755 nan 8.290 nan 0.000 0.554 29 I N 2.750 123.395 120.570 0.125 0.000 2.325 29 I HA 0.476 4.645 4.170 -0.001 0.000 0.285 29 I C 1.429 177.688 176.117 0.237 0.000 1.128 29 I CA 0.815 62.102 61.300 -0.022 0.000 1.261 29 I CB 0.192 37.843 38.000 -0.582 0.000 1.529 29 I HN 1.814 nan 8.210 nan 0.000 0.557 30 G N 2.608 111.613 108.800 0.343 0.000 2.249 30 G HA2 -0.350 3.609 3.960 -0.001 0.000 0.273 30 G HA3 -0.350 3.609 3.960 -0.001 0.000 0.273 30 G C 0.157 175.224 174.900 0.279 0.000 1.036 30 G CA 0.020 45.352 45.100 0.387 0.000 0.824 30 G HN 0.742 nan 8.290 nan 0.000 0.504 31 H N -0.389 118.779 119.070 0.163 0.000 2.911 31 H HA 0.511 5.067 4.556 -0.001 0.000 0.273 31 H C 0.695 176.014 175.328 -0.015 0.000 1.157 31 H CA -0.762 55.322 56.048 0.062 0.000 1.402 31 H CB 0.352 30.168 29.762 0.089 0.000 1.463 31 H HN 0.398 nan 8.280 nan 0.000 0.475 32 L N 5.577 126.549 121.223 -0.419 0.000 2.462 32 L HA 0.080 4.419 4.340 -0.001 0.000 0.272 32 L C -0.164 176.526 176.870 -0.300 0.000 1.166 32 L CA 0.427 55.099 54.840 -0.281 0.000 0.880 32 L CB 0.325 42.245 42.059 -0.232 0.000 1.142 32 L HN 0.842 nan 8.230 nan 0.000 0.473 33 L N 3.058 124.227 121.223 -0.090 0.000 2.189 33 L HA 0.262 4.601 4.340 -0.001 0.000 0.199 33 L C 0.804 177.658 176.870 -0.026 0.000 1.074 33 L CA 0.768 55.607 54.840 -0.001 0.000 0.783 33 L CB -0.066 42.032 42.059 0.066 0.000 0.955 33 L HN 0.798 nan 8.230 nan 0.000 0.460 34 T N -1.807 112.735 114.554 -0.018 0.000 2.893 34 T HA 0.197 4.546 4.350 -0.001 0.000 0.337 34 T C -0.420 174.220 174.700 -0.100 0.000 1.587 34 T CA -0.660 61.411 62.100 -0.048 0.000 1.066 34 T CB 1.465 70.344 68.868 0.019 0.000 1.414 34 T HN 0.003 nan 8.240 nan 0.000 0.488 35 K N 1.216 121.469 120.400 -0.245 0.000 2.444 35 K HA 0.172 4.491 4.320 -0.001 0.000 0.193 35 K C 0.932 177.492 176.600 -0.066 0.000 1.024 35 K CA -0.068 55.953 56.287 -0.444 0.000 1.077 35 K CB 0.331 32.401 32.500 -0.717 0.000 0.833 35 K HN 0.472 nan 8.250 nan 0.000 0.517 36 S N 2.011 117.719 115.700 0.014 0.000 2.564 36 S HA 0.121 4.590 4.470 -0.001 0.000 0.278 36 S C -1.985 172.721 174.600 0.175 0.000 1.333 36 S CA -1.309 56.940 58.200 0.081 0.000 1.048 36 S CB 0.833 64.070 63.200 0.061 0.000 0.900 36 S HN -0.086 nan 8.310 nan 0.000 0.505 37 P HA 0.111 nan 4.420 nan 0.000 0.247 37 P C -0.235 177.245 177.300 0.299 0.000 1.225 37 P CA 0.178 63.385 63.100 0.177 0.000 0.768 37 P CB 0.054 31.816 31.700 0.103 0.000 1.020 38 S N 0.331 116.188 115.700 0.263 0.000 2.438 38 S HA 0.218 4.688 4.470 -0.001 0.000 0.293 38 S C 0.893 175.513 174.600 0.033 0.000 1.141 38 S CA -0.714 57.578 58.200 0.153 0.000 1.080 38 S CB 0.300 63.541 63.200 0.069 0.000 0.978 38 S HN -0.093 nan 8.310 nan 0.000 0.479 39 L N 5.776 126.922 121.223 -0.129 0.000 2.201 39 L HA 0.082 4.421 4.340 -0.001 0.000 0.212 39 L C 1.816 178.507 176.870 -0.298 0.000 1.105 39 L CA 1.718 56.240 54.840 -0.530 0.000 0.775 39 L CB -0.693 41.134 42.059 -0.386 0.000 0.913 39 L HN 0.683 nan 8.230 nan 0.000 0.440 40 N N 0.123 118.741 118.700 -0.136 0.000 2.188 40 N HA -0.088 4.651 4.740 -0.001 0.000 0.184 40 N C 1.840 177.307 175.510 -0.072 0.000 1.018 40 N CA 1.356 54.353 53.050 -0.087 0.000 0.858 40 N CB -0.237 38.223 38.487 -0.044 0.000 0.989 40 N HN 0.508 nan 8.380 nan 0.000 0.426 41 A N 1.247 124.035 122.820 -0.053 0.000 1.902 41 A HA -0.015 4.304 4.320 -0.001 0.000 0.217 41 A C 2.404 179.962 177.584 -0.043 0.000 1.181 41 A CA 1.901 53.922 52.037 -0.027 0.000 0.623 41 A CB -0.779 18.227 19.000 0.010 0.000 0.818 41 A HN 0.310 nan 8.150 nan 0.000 0.443 42 A N -0.059 122.701 122.820 -0.099 0.000 1.883 42 A HA -0.200 4.120 4.320 -0.001 0.000 0.217 42 A C 2.126 179.654 177.584 -0.094 0.000 1.186 42 A CA 1.882 53.851 52.037 -0.113 0.000 0.624 42 A CB -0.495 18.300 19.000 -0.342 0.000 0.822 42 A HN 0.540 nan 8.150 nan 0.000 0.444 43 K N -0.423 119.902 120.400 -0.125 0.000 2.097 43 K HA -0.125 4.194 4.320 -0.001 0.000 0.206 43 K C 2.460 179.035 176.600 -0.043 0.000 1.049 43 K CA 1.465 57.704 56.287 -0.080 0.000 0.933 43 K CB -0.236 32.214 32.500 -0.083 0.000 0.717 43 K HN 0.506 nan 8.250 nan 0.000 0.442 44 S N 0.992 116.668 115.700 -0.039 0.000 2.371 44 S HA -0.119 4.350 4.470 -0.001 0.000 0.224 44 S C 1.812 176.406 174.600 -0.010 0.000 1.029 44 S CA 0.964 59.151 58.200 -0.022 0.000 0.978 44 S CB -0.025 63.163 63.200 -0.020 0.000 0.833 44 S HN 0.168 nan 8.310 nan 0.000 0.466 45 E N 1.020 121.217 120.200 -0.006 0.000 2.110 45 E HA -0.107 4.242 4.350 -0.001 0.000 0.193 45 E C 2.058 178.672 176.600 0.024 0.000 0.988 45 E CA 0.882 57.290 56.400 0.013 0.000 0.804 45 E CB -0.639 29.074 29.700 0.021 0.000 0.745 45 E HN 0.494 nan 8.360 nan 0.000 0.458 46 L N 1.833 123.065 121.223 0.014 0.000 2.046 46 L HA -0.166 4.173 4.340 -0.001 0.000 0.208 46 L C 1.520 178.390 176.870 -0.001 0.000 1.077 46 L CA 1.892 56.740 54.840 0.014 0.000 0.747 46 L CB -0.463 41.599 42.059 0.006 0.000 0.896 46 L HN -0.096 nan 8.230 nan 0.000 0.432 47 D N -0.362 120.035 120.400 -0.006 0.000 2.117 47 D HA -0.227 4.412 4.640 -0.001 0.000 0.197 47 D C 2.123 178.420 176.300 -0.005 0.000 0.987 47 D CA 1.428 55.424 54.000 -0.007 0.000 0.829 47 D CB -0.088 40.707 40.800 -0.009 0.000 0.961 47 D HN 0.417 nan 8.370 nan 0.000 0.460 48 K N 0.693 121.092 120.400 -0.002 0.000 2.057 48 K HA -0.082 4.237 4.320 -0.001 0.000 0.207 48 K C 1.970 178.570 176.600 -0.000 0.000 1.049 48 K CA 1.339 57.627 56.287 0.001 0.000 0.931 48 K CB -0.040 32.463 32.500 0.005 0.000 0.714 48 K HN 0.025 nan 8.250 nan 0.000 0.440 49 A N 1.029 123.849 122.820 0.000 0.000 1.930 49 A HA -0.082 4.237 4.320 -0.001 0.000 0.217 49 A C 1.957 179.517 177.584 -0.039 0.000 1.175 49 A CA 1.190 53.215 52.037 -0.019 0.000 0.627 49 A CB -0.298 18.681 19.000 -0.036 0.000 0.815 49 A HN 0.321 nan 8.150 nan 0.000 0.443 50 I N -1.558 118.994 120.570 -0.031 0.000 3.035 50 I HA 0.115 4.284 4.170 -0.001 0.000 0.271 50 I C 1.794 177.903 176.117 -0.014 0.000 1.190 50 I CA 1.326 62.611 61.300 -0.026 0.000 1.472 50 I CB -1.429 36.559 38.000 -0.020 0.000 1.116 50 I HN 0.517 nan 8.210 nan 0.000 0.443 51 G N 2.834 111.628 108.800 -0.010 0.000 2.149 51 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.235 51 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.235 51 G C 0.350 175.247 174.900 -0.005 0.000 1.018 51 G CA 0.519 45.615 45.100 -0.007 0.000 0.728 51 G HN 0.608 nan 8.290 nan 0.000 0.508 52 R N -2.206 118.290 120.500 -0.006 0.000 2.747 52 R HA 0.557 4.896 4.340 -0.001 0.000 0.272 52 R C -1.045 175.251 176.300 -0.005 0.000 1.032 52 R CA -1.012 55.086 56.100 -0.005 0.000 0.896 52 R CB 0.252 30.550 30.300 -0.004 0.000 1.253 52 R HN 0.007 nan 8.270 nan 0.000 0.461 53 N N 0.446 119.143 118.700 -0.005 0.000 2.402 53 N HA 0.077 4.816 4.740 -0.001 0.000 0.252 53 N C 0.442 175.949 175.510 -0.005 0.000 1.118 53 N CA 0.224 53.271 53.050 -0.006 0.000 0.945 53 N CB 1.417 39.900 38.487 -0.005 0.000 1.147 53 N HN 0.683 nan 8.380 nan 0.000 0.495 54 T N -0.109 114.442 114.554 -0.006 0.000 3.031 54 T HA 0.043 4.393 4.350 -0.001 0.000 0.254 54 T C 0.844 175.542 174.700 -0.003 0.000 1.060 54 T CA -0.056 62.042 62.100 -0.003 0.000 1.135 54 T CB -0.127 68.740 68.868 -0.001 0.000 0.896 54 T HN 0.477 nan 8.240 nan 0.000 0.472 55 N N 1.433 120.128 118.700 -0.009 0.000 2.727 55 N HA -0.161 4.578 4.740 -0.001 0.000 0.249 55 N C 0.950 176.455 175.510 -0.009 0.000 1.048 55 N CA 1.354 54.397 53.050 -0.011 0.000 0.714 55 N CB -1.590 36.893 38.487 -0.007 0.000 0.959 55 N HN 1.151 nan 8.380 nan 0.000 0.544 56 G N -2.864 105.929 108.800 -0.011 0.000 2.184 56 G HA2 -0.248 3.711 3.960 -0.001 0.000 0.264 56 G HA3 -0.248 3.711 3.960 -0.001 0.000 0.264 56 G C -0.065 174.846 174.900 0.019 0.000 0.975 56 G CA 0.425 45.521 45.100 -0.006 0.000 0.642 56 G HN 0.881 nan 8.290 nan 0.000 0.536 57 V N 1.646 121.571 119.914 0.019 0.000 2.656 57 V HA 0.803 4.922 4.120 -0.001 0.000 0.307 57 V C 0.436 176.544 176.094 0.024 0.000 1.051 57 V CA -0.423 61.894 62.300 0.028 0.000 0.893 57 V CB 1.873 33.709 31.823 0.023 0.000 0.999 57 V HN 0.760 nan 8.190 nan 0.000 0.426 58 I N 0.767 121.357 120.570 0.032 0.000 3.108 58 I HA 0.896 5.065 4.170 -0.001 0.000 0.312 58 I C 0.269 176.402 176.117 0.026 0.000 1.095 58 I CA -0.602 60.713 61.300 0.026 0.000 1.000 58 I CB 2.533 40.549 38.000 0.027 0.000 1.229 58 I HN 0.662 nan 8.210 nan 0.000 0.454 59 T N -0.972 113.594 114.554 0.020 0.000 2.862 59 T HA 0.306 4.655 4.350 -0.001 0.000 0.276 59 T C 0.769 175.484 174.700 0.024 0.000 0.974 59 T CA -0.450 61.661 62.100 0.019 0.000 0.966 59 T CB 1.634 70.510 68.868 0.013 0.000 1.072 59 T HN 0.889 nan 8.240 nan 0.000 0.538 60 K N -0.023 120.389 120.400 0.021 0.000 2.057 60 K HA -0.149 4.170 4.320 -0.001 0.000 0.207 60 K C 1.499 178.117 176.600 0.031 0.000 1.049 60 K CA 1.698 57.999 56.287 0.024 0.000 0.931 60 K CB -0.369 32.139 32.500 0.015 0.000 0.714 60 K HN 0.593 nan 8.250 nan 0.000 0.440 61 D N 0.954 121.368 120.400 0.024 0.000 2.123 61 D HA -0.168 4.471 4.640 -0.001 0.000 0.196 61 D C 1.719 178.039 176.300 0.033 0.000 0.992 61 D CA 1.303 55.318 54.000 0.025 0.000 0.833 61 D CB -0.120 40.688 40.800 0.014 0.000 0.954 61 D HN 0.379 nan 8.370 nan 0.000 0.455 62 E N 0.421 120.637 120.200 0.027 0.000 2.077 62 E HA -0.121 4.229 4.350 -0.001 0.000 0.193 62 E C 2.112 178.735 176.600 0.038 0.000 0.989 62 E CA 1.003 57.417 56.400 0.023 0.000 0.800 62 E CB -0.070 29.638 29.700 0.012 0.000 0.746 62 E HN 0.215 nan 8.360 nan 0.000 0.452 63 A N 1.394 124.245 122.820 0.053 0.000 1.902 63 A HA -0.243 4.077 4.320 -0.001 0.000 0.217 63 A C 1.910 179.579 177.584 0.141 0.000 1.181 63 A CA 1.505 53.590 52.037 0.081 0.000 0.623 63 A CB -0.383 18.659 19.000 0.070 0.000 0.818 63 A HN 0.162 nan 8.150 nan 0.000 0.443 64 E N -0.663 119.619 120.200 0.137 0.000 2.152 64 E HA -0.156 4.193 4.350 -0.001 0.000 0.192 64 E C 2.046 178.771 176.600 0.209 0.000 0.983 64 E CA 1.080 57.611 56.400 0.218 0.000 0.818 64 E CB -0.067 29.719 29.700 0.143 0.000 0.758 64 E HN 0.657 nan 8.360 nan 0.000 0.467 65 K N 1.068 121.540 120.400 0.120 0.000 2.025 65 K HA -0.129 4.190 4.320 -0.001 0.000 0.207 65 K C 2.123 178.786 176.600 0.107 0.000 1.049 65 K CA 0.831 57.170 56.287 0.087 0.000 0.933 65 K CB -0.028 32.496 32.500 0.039 0.000 0.714 65 K HN 0.066 nan 8.250 nan 0.000 0.438 66 L N 0.382 121.656 121.223 0.086 0.000 2.042 66 L HA -0.210 4.130 4.340 -0.001 0.000 0.210 66 L C 2.503 179.538 176.870 0.275 0.000 1.076 66 L CA 1.155 56.030 54.840 0.057 0.000 0.749 66 L CB -0.574 41.404 42.059 -0.135 0.000 0.893 66 L HN 0.225 nan 8.230 nan 0.000 0.432 67 F N 1.506 121.566 119.950 0.182 0.000 2.102 67 F HA -0.221 4.305 4.527 -0.001 0.000 0.298 67 F C 2.462 178.467 175.800 0.342 0.000 1.105 67 F CA 1.512 59.692 58.000 0.300 0.000 1.239 67 F CB -0.605 38.551 39.000 0.261 0.000 0.991 67 F HN 0.119 nan 8.300 nan 0.000 0.474 68 N N 0.555 119.395 118.700 0.232 0.000 2.104 68 N HA -0.213 4.526 4.740 -0.001 0.000 0.190 68 N C 1.861 177.452 175.510 0.136 0.000 1.024 68 N CA 1.734 54.888 53.050 0.173 0.000 0.853 68 N CB -0.604 37.939 38.487 0.093 0.000 1.008 68 N HN 0.532 nan 8.380 nan 0.000 0.424 69 Q N 0.234 120.114 119.800 0.132 0.000 2.079 69 Q HA -0.096 4.243 4.340 -0.001 0.000 0.200 69 Q C 1.061 177.130 176.000 0.115 0.000 0.974 69 Q CA 1.068 56.932 55.803 0.103 0.000 0.840 69 Q CB 0.034 28.823 28.738 0.086 0.000 0.898 69 Q HN 0.335 nan 8.270 nan 0.000 0.430 70 D N -0.242 120.273 120.400 0.192 0.000 2.149 70 D HA -0.090 4.549 4.640 -0.001 0.000 0.201 70 D C 1.960 178.384 176.300 0.205 0.000 0.972 70 D CA 0.720 54.830 54.000 0.184 0.000 0.835 70 D CB -0.017 40.947 40.800 0.273 0.000 0.966 70 D HN 0.032 nan 8.370 nan 0.000 0.476 71 V N 1.165 121.175 119.914 0.159 0.000 2.307 71 V HA -0.216 3.903 4.120 -0.001 0.000 0.245 71 V C 2.144 178.213 176.094 -0.043 0.000 1.045 71 V CA 1.674 63.939 62.300 -0.058 0.000 1.024 71 V CB -0.390 31.055 31.823 -0.630 0.000 0.651 71 V HN 0.075 nan 8.190 nan 0.000 0.449 72 D N 0.343 120.744 120.400 0.002 0.000 2.104 72 D HA -0.163 4.476 4.640 -0.001 0.000 0.194 72 D C 2.172 178.471 176.300 -0.002 0.000 0.994 72 D CA 1.755 55.763 54.000 0.012 0.000 0.830 72 D CB -0.196 40.628 40.800 0.041 0.000 0.959 72 D HN 0.364 nan 8.370 nan 0.000 0.452 73 A N 0.516 123.342 122.820 0.010 0.000 1.902 73 A HA -0.018 4.301 4.320 -0.001 0.000 0.217 73 A C 2.364 179.930 177.584 -0.030 0.000 1.181 73 A CA 2.449 54.480 52.037 -0.010 0.000 0.623 73 A CB -0.958 18.036 19.000 -0.009 0.000 0.818 73 A HN 0.304 nan 8.150 nan 0.000 0.443 74 A N -0.494 122.320 122.820 -0.010 0.000 1.877 74 A HA -0.029 4.290 4.320 -0.001 0.000 0.216 74 A C 2.241 179.785 177.584 -0.067 0.000 1.186 74 A CA 1.882 53.911 52.037 -0.013 0.000 0.620 74 A CB -1.044 18.009 19.000 0.088 0.000 0.822 74 A HN 0.420 nan 8.150 nan 0.000 0.443 75 V N 0.069 119.934 119.914 -0.083 0.000 2.287 75 V HA -0.297 3.822 4.120 -0.001 0.000 0.248 75 V C 2.651 178.638 176.094 -0.178 0.000 1.053 75 V CA 2.337 64.538 62.300 -0.165 0.000 1.027 75 V CB -0.866 30.892 31.823 -0.109 0.000 0.646 75 V HN 0.520 nan 8.190 nan 0.000 0.447 76 R N 0.054 120.493 120.500 -0.102 0.000 2.096 76 R HA -0.109 4.230 4.340 -0.001 0.000 0.235 76 R C 2.490 178.737 176.300 -0.089 0.000 1.127 76 R CA 1.436 57.486 56.100 -0.084 0.000 0.968 76 R CB -0.842 29.430 30.300 -0.047 0.000 0.861 76 R HN 0.609 nan 8.270 nan 0.000 0.440 77 G N 1.258 110.007 108.800 -0.084 0.000 2.418 77 G HA2 -0.238 3.721 3.960 -0.001 0.000 0.217 77 G HA3 -0.238 3.721 3.960 -0.001 0.000 0.217 77 G C 1.449 176.292 174.900 -0.095 0.000 1.158 77 G CA 0.614 45.669 45.100 -0.076 0.000 0.771 77 G HN 0.160 nan 8.290 nan 0.000 0.545 78 I N 0.441 120.925 120.570 -0.144 0.000 2.127 78 I HA -0.169 4.000 4.170 -0.001 0.000 0.241 78 I C 2.687 178.700 176.117 -0.173 0.000 1.075 78 I CA 0.927 62.117 61.300 -0.184 0.000 1.334 78 I CB -0.209 37.578 38.000 -0.356 0.000 1.040 78 I HN 0.118 nan 8.210 nan 0.000 0.405 79 L N -0.097 121.004 121.223 -0.205 0.000 2.201 79 L HA -0.145 4.194 4.340 -0.001 0.000 0.212 79 L C 2.468 179.298 176.870 -0.067 0.000 1.105 79 L CA 1.096 55.856 54.840 -0.133 0.000 0.775 79 L CB -0.537 41.449 42.059 -0.122 0.000 0.913 79 L HN 0.194 nan 8.230 nan 0.000 0.440 80 R N -0.365 120.097 120.500 -0.064 0.000 2.275 80 R HA 0.027 4.366 4.340 -0.001 0.000 0.199 80 R C 0.699 176.981 176.300 -0.031 0.000 0.989 80 R CA -0.045 56.032 56.100 -0.039 0.000 1.016 80 R CB -0.058 30.220 30.300 -0.037 0.000 0.918 80 R HN 0.256 nan 8.270 nan 0.000 0.473 81 N N 0.521 119.199 118.700 -0.035 0.000 2.422 81 N HA 0.091 4.831 4.740 -0.001 0.000 0.266 81 N C 0.404 175.908 175.510 -0.009 0.000 1.007 81 N CA 0.062 53.099 53.050 -0.022 0.000 0.941 81 N CB 1.745 40.217 38.487 -0.026 0.000 1.115 81 N HN -0.002 nan 8.380 nan 0.000 0.492 82 A N 4.353 127.171 122.820 -0.003 0.000 1.978 82 A HA -0.150 4.170 4.320 -0.001 0.000 0.220 82 A C 1.832 179.422 177.584 0.010 0.000 1.170 82 A CA 1.497 53.536 52.037 0.004 0.000 0.636 82 A CB -0.011 18.990 19.000 0.003 0.000 0.810 82 A HN 0.698 nan 8.150 nan 0.000 0.448 83 K N -0.579 119.827 120.400 0.010 0.000 2.211 83 K HA 0.259 4.578 4.320 -0.001 0.000 0.201 83 K C 1.633 178.248 176.600 0.026 0.000 1.052 83 K CA 0.637 56.935 56.287 0.017 0.000 0.973 83 K CB -0.146 32.365 32.500 0.018 0.000 0.766 83 K HN 0.470 nan 8.250 nan 0.000 0.466 84 L N 0.217 121.453 121.223 0.021 0.000 2.202 84 L HA 0.063 4.402 4.340 -0.001 0.000 0.205 84 L C 2.344 179.253 176.870 0.065 0.000 1.083 84 L CA 0.672 55.534 54.840 0.036 0.000 0.790 84 L CB -0.259 41.802 42.059 0.005 0.000 0.942 84 L HN 0.088 nan 8.230 nan 0.000 0.452 85 K N 0.919 121.342 120.400 0.037 0.000 2.009 85 K HA -0.163 4.156 4.320 -0.001 0.000 0.210 85 K C -0.538 176.129 176.600 0.111 0.000 1.049 85 K CA 1.748 58.072 56.287 0.060 0.000 0.929 85 K CB -0.800 31.715 32.500 0.024 0.000 0.714 85 K HN 0.154 nan 8.250 nan 0.000 0.440 86 P HA -0.111 nan 4.420 nan 0.000 0.220 86 P C 1.458 178.812 177.300 0.088 0.000 1.148 86 P CA 1.030 64.173 63.100 0.073 0.000 0.803 86 P CB 0.006 31.732 31.700 0.043 0.000 0.782 87 V N -0.713 119.260 119.914 0.098 0.000 2.307 87 V HA -0.246 3.873 4.120 -0.001 0.000 0.245 87 V C 2.624 178.813 176.094 0.158 0.000 1.045 87 V CA 1.737 64.100 62.300 0.105 0.000 1.024 87 V CB -1.599 30.277 31.823 0.087 0.000 0.651 87 V HN -0.015 nan 8.190 nan 0.000 0.449 88 Y N 1.449 121.785 120.300 0.060 0.000 2.145 88 Y HA -0.255 4.293 4.550 -0.003 0.000 0.286 88 Y C 2.369 178.306 175.900 0.062 0.000 1.145 88 Y CA 2.082 60.224 58.100 0.070 0.000 1.148 88 Y CB -0.268 38.221 38.460 0.049 0.000 0.981 88 Y HN 0.291 nan 8.280 nan 0.000 0.507 89 D N -0.703 119.822 120.400 0.208 0.000 2.218 89 D HA -0.164 4.475 4.640 -0.001 0.000 0.204 89 D C 2.392 178.713 176.300 0.034 0.000 0.976 89 D CA 1.517 55.582 54.000 0.108 0.000 0.853 89 D CB -0.378 40.494 40.800 0.120 0.000 0.939 89 D HN 0.504 nan 8.370 nan 0.000 0.481 90 S N -0.534 115.195 115.700 0.048 0.000 2.461 90 S HA -0.013 4.457 4.470 -0.001 0.000 0.228 90 S C 1.069 175.704 174.600 0.058 0.000 1.005 90 S CA -0.043 58.185 58.200 0.047 0.000 0.942 90 S CB -0.190 63.042 63.200 0.053 0.000 0.776 90 S HN 0.104 nan 8.310 nan 0.000 0.514 91 L N 3.270 124.509 121.223 0.027 0.000 2.418 91 L HA 0.312 4.651 4.340 -0.001 0.000 0.265 91 L C 0.687 177.522 176.870 -0.058 0.000 1.143 91 L CA -0.800 54.060 54.840 0.033 0.000 0.809 91 L CB 0.427 42.483 42.059 -0.005 0.000 1.124 91 L HN 0.425 nan 8.230 nan 0.000 0.456 92 D N 1.516 121.887 120.400 -0.047 0.000 2.384 92 D HA 0.053 4.692 4.640 -0.001 0.000 0.244 92 D C 0.788 176.991 176.300 -0.162 0.000 1.251 92 D CA -0.086 53.858 54.000 -0.093 0.000 0.961 92 D CB 1.228 41.969 40.800 -0.099 0.000 1.116 92 D HN 0.567 nan 8.370 nan 0.000 0.484 93 A N 0.481 123.219 122.820 -0.136 0.000 1.933 93 A HA -0.095 4.224 4.320 -0.001 0.000 0.218 93 A C 2.387 179.868 177.584 -0.173 0.000 1.175 93 A CA 1.477 53.441 52.037 -0.122 0.000 0.628 93 A CB -0.842 18.133 19.000 -0.042 0.000 0.814 93 A HN 0.432 nan 8.150 nan 0.000 0.444 94 V N 0.025 119.769 119.914 -0.283 0.000 2.307 94 V HA -0.225 3.894 4.120 -0.001 0.000 0.245 94 V C 2.564 178.315 176.094 -0.571 0.000 1.045 94 V CA 2.079 64.035 62.300 -0.573 0.000 1.024 94 V CB -0.820 30.507 31.823 -0.827 0.000 0.651 94 V HN 0.519 nan 8.190 nan 0.000 0.449 95 R N -0.192 120.047 120.500 -0.436 0.000 2.148 95 R HA -0.068 4.272 4.340 -0.001 0.000 0.227 95 R C 2.483 178.624 176.300 -0.265 0.000 1.103 95 R CA 0.944 56.820 56.100 -0.374 0.000 0.983 95 R CB -0.331 29.857 30.300 -0.188 0.000 0.874 95 R HN 0.474 nan 8.270 nan 0.000 0.451 96 R N 0.561 120.912 120.500 -0.249 0.000 2.105 96 R HA -0.108 4.232 4.340 -0.001 0.000 0.239 96 R C 2.326 178.583 176.300 -0.072 0.000 1.135 96 R CA 1.455 57.401 56.100 -0.257 0.000 0.967 96 R CB -0.343 29.653 30.300 -0.507 0.000 0.861 96 R HN 0.204 nan 8.270 nan 0.000 0.442 97 A N 1.092 123.835 122.820 -0.127 0.000 1.933 97 A HA -0.125 4.194 4.320 -0.001 0.000 0.218 97 A C 2.355 179.850 177.584 -0.148 0.000 1.175 97 A CA 1.664 53.668 52.037 -0.055 0.000 0.628 97 A CB -0.606 18.459 19.000 0.108 0.000 0.814 97 A HN 0.407 nan 8.150 nan 0.000 0.444 98 A N -0.088 122.499 122.820 -0.388 0.000 1.902 98 A HA 0.134 4.453 4.320 -0.001 0.000 0.217 98 A C 2.506 179.878 177.584 -0.354 0.000 1.181 98 A CA 2.143 53.814 52.037 -0.611 0.000 0.623 98 A CB -1.013 17.051 19.000 -1.559 0.000 0.818 98 A HN 1.064 nan 8.150 nan 0.000 0.443 99 A N 0.034 122.797 122.820 -0.096 0.000 1.902 99 A HA -0.096 4.224 4.320 -0.001 0.000 0.217 99 A C 2.112 179.776 177.584 0.134 0.000 1.181 99 A CA 1.558 53.754 52.037 0.264 0.000 0.623 99 A CB -0.642 18.607 19.000 0.416 0.000 0.818 99 A HN 0.515 nan 8.150 nan 0.000 0.443 100 I N -0.058 120.580 120.570 0.114 0.000 2.226 100 I HA -0.276 3.893 4.170 -0.001 0.000 0.245 100 I C 2.517 178.672 176.117 0.063 0.000 1.100 100 I CA 1.412 62.755 61.300 0.072 0.000 1.374 100 I CB -0.550 37.476 38.000 0.043 0.000 1.057 100 I HN 0.409 nan 8.210 nan 0.000 0.413 101 N N 1.486 120.199 118.700 0.022 0.000 2.036 101 N HA -0.224 4.515 4.740 -0.001 0.000 0.195 101 N C 1.959 177.535 175.510 0.109 0.000 1.037 101 N CA 1.951 55.031 53.050 0.051 0.000 0.855 101 N CB -0.164 38.347 38.487 0.040 0.000 1.033 101 N HN 0.282 nan 8.380 nan 0.000 0.423 102 M N -0.041 119.575 119.600 0.026 0.000 2.080 102 M HA -0.161 4.319 4.480 -0.001 0.000 0.260 102 M C 2.266 178.505 176.300 -0.101 0.000 1.068 102 M CA 1.278 56.495 55.300 -0.139 0.000 1.109 102 M CB -0.330 32.074 32.600 -0.326 0.000 1.342 102 M HN -0.034 nan 8.290 nan 0.000 0.405 103 V N -0.105 119.792 119.914 -0.028 0.000 2.343 103 V HA -0.271 3.848 4.120 -0.001 0.000 0.247 103 V C 2.131 178.250 176.094 0.042 0.000 1.051 103 V CA 1.889 64.177 62.300 -0.019 0.000 1.036 103 V CB -0.814 31.000 31.823 -0.015 0.000 0.654 103 V HN 0.351 nan 8.190 nan 0.000 0.451 104 F N 0.697 120.628 119.950 -0.032 0.000 2.091 104 F HA -0.290 4.235 4.527 -0.002 0.000 0.299 104 F C 2.619 178.434 175.800 0.025 0.000 1.103 104 F CA 2.529 60.534 58.000 0.008 0.000 1.228 104 F CB -0.227 38.796 39.000 0.039 0.000 0.984 104 F HN 0.148 nan 8.300 nan 0.000 0.477 105 Q N -0.085 119.890 119.800 0.291 0.000 2.083 105 Q HA -0.163 4.177 4.340 -0.001 0.000 0.198 105 Q C 1.894 177.944 176.000 0.083 0.000 0.969 105 Q CA 1.904 57.844 55.803 0.229 0.000 0.838 105 Q CB -0.062 28.836 28.738 0.266 0.000 0.900 105 Q HN 0.634 nan 8.270 nan 0.000 0.436 106 M N -2.658 116.943 119.600 0.002 0.000 2.300 106 M HA 0.419 4.898 4.480 -0.001 0.000 0.313 106 M C 0.337 176.614 176.300 -0.038 0.000 0.988 106 M CA 0.441 55.731 55.300 -0.016 0.000 1.012 106 M CB 1.599 34.165 32.600 -0.056 0.000 1.586 106 M HN 0.107 nan 8.290 nan 0.000 0.562 107 G N 2.518 111.282 108.800 -0.059 0.000 2.712 107 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.686 107 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.686 107 G C -0.027 174.840 174.900 -0.056 0.000 1.321 107 G CA 0.095 45.157 45.100 -0.063 0.000 0.813 107 G HN 0.685 nan 8.290 nan 0.000 0.599 108 E N -0.577 119.592 120.200 -0.051 0.000 2.150 108 E HA -0.123 4.227 4.350 -0.001 0.000 0.193 108 E C 2.165 178.751 176.600 -0.023 0.000 0.985 108 E CA 1.981 58.356 56.400 -0.043 0.000 0.814 108 E CB -0.268 29.405 29.700 -0.044 0.000 0.752 108 E HN 0.570 nan 8.360 nan 0.000 0.466 109 T N 0.383 114.928 114.554 -0.015 0.000 2.737 109 T HA -0.055 4.294 4.350 -0.001 0.000 0.265 109 T C 1.800 176.519 174.700 0.031 0.000 1.038 109 T CA 1.229 63.332 62.100 0.005 0.000 1.144 109 T CB -0.704 68.165 68.868 0.002 0.000 0.866 109 T HN 0.444 nan 8.240 nan 0.000 0.434 110 G N 1.502 110.320 108.800 0.031 0.000 2.491 110 G HA2 -0.225 3.734 3.960 -0.001 0.000 0.218 110 G HA3 -0.225 3.734 3.960 -0.001 0.000 0.218 110 G C 1.707 176.682 174.900 0.125 0.000 1.180 110 G CA 1.245 46.394 45.100 0.082 0.000 0.774 110 G HN 0.437 nan 8.290 nan 0.000 0.562 111 V N 1.708 121.607 119.914 -0.025 0.000 2.295 111 V HA -0.119 4.000 4.120 -0.001 0.000 0.246 111 V C 3.340 179.468 176.094 0.056 0.000 1.049 111 V CA 1.940 64.166 62.300 -0.123 0.000 1.024 111 V CB -1.077 30.620 31.823 -0.211 0.000 0.648 111 V HN 0.492 nan 8.190 nan 0.000 0.447 112 A N 0.733 123.581 122.820 0.046 0.000 2.084 112 A HA -0.134 4.185 4.320 -0.001 0.000 0.221 112 A C 2.243 179.888 177.584 0.101 0.000 1.161 112 A CA 1.759 53.832 52.037 0.060 0.000 0.653 112 A CB -1.014 18.004 19.000 0.029 0.000 0.802 112 A HN 0.590 nan 8.150 nan 0.000 0.457 113 G N -2.154 106.739 108.800 0.155 0.000 2.679 113 G HA2 0.104 4.063 3.960 -0.001 0.000 0.212 113 G HA3 0.104 4.063 3.960 -0.001 0.000 0.212 113 G C 0.372 175.343 174.900 0.118 0.000 1.137 113 G CA 0.019 45.194 45.100 0.126 0.000 0.787 113 G HN 0.380 nan 8.290 nan 0.000 0.534 114 F N 2.001 121.933 119.950 -0.030 0.000 2.833 114 F HA 0.243 4.769 4.527 -0.003 0.000 0.327 114 F C 1.985 177.765 175.800 -0.033 0.000 1.184 114 F CA -0.508 57.474 58.000 -0.030 0.000 1.328 114 F CB -0.388 38.578 39.000 -0.056 0.000 1.440 114 F HN -0.073 nan 8.300 nan 0.000 0.569 115 T N -0.534 114.060 114.554 0.067 0.000 2.665 115 T HA -0.247 4.103 4.350 -0.001 0.000 0.268 115 T C 2.054 176.766 174.700 0.020 0.000 1.035 115 T CA 1.804 63.925 62.100 0.035 0.000 1.151 115 T CB -0.063 68.809 68.868 0.007 0.000 0.862 115 T HN 0.324 nan 8.240 nan 0.000 0.438 116 N N 0.901 119.603 118.700 0.003 0.000 2.142 116 N HA -0.017 4.723 4.740 -0.001 0.000 0.186 116 N C 2.241 177.753 175.510 0.004 0.000 1.023 116 N CA 1.035 54.081 53.050 -0.007 0.000 0.852 116 N CB -0.575 37.899 38.487 -0.022 0.000 0.998 116 N HN 0.272 nan 8.380 nan 0.000 0.424 117 S N 1.367 117.091 115.700 0.039 0.000 2.368 117 S HA 0.009 4.479 4.470 -0.001 0.000 0.225 117 S C 2.159 176.747 174.600 -0.019 0.000 1.030 117 S CA 0.655 58.878 58.200 0.039 0.000 0.999 117 S CB -0.277 63.012 63.200 0.148 0.000 0.844 117 S HN 0.239 nan 8.310 nan 0.000 0.459 118 L N 0.872 122.098 121.223 0.005 0.000 2.046 118 L HA -0.122 4.217 4.340 -0.001 0.000 0.208 118 L C 2.734 179.587 176.870 -0.027 0.000 1.077 118 L CA 1.360 56.188 54.840 -0.019 0.000 0.747 118 L CB -0.440 41.628 42.059 0.016 0.000 0.896 118 L HN 0.250 nan 8.230 nan 0.000 0.432 119 R N 0.203 120.690 120.500 -0.023 0.000 2.073 119 R HA -0.171 4.168 4.340 -0.001 0.000 0.234 119 R C 2.371 178.630 176.300 -0.068 0.000 1.134 119 R CA 1.613 57.690 56.100 -0.037 0.000 0.952 119 R CB -0.160 30.122 30.300 -0.031 0.000 0.850 119 R HN 0.242 nan 8.270 nan 0.000 0.433 120 M N 0.290 119.848 119.600 -0.071 0.000 2.159 120 M HA -0.171 4.309 4.480 -0.001 0.000 0.263 120 M C 2.156 178.359 176.300 -0.160 0.000 1.063 120 M CA 1.492 56.727 55.300 -0.107 0.000 1.110 120 M CB -0.132 32.426 32.600 -0.071 0.000 1.374 120 M HN 0.203 nan 8.290 nan 0.000 0.411 121 L N -0.514 120.646 121.223 -0.105 0.000 2.027 121 L HA -0.236 4.104 4.340 -0.001 0.000 0.206 121 L C 2.624 179.430 176.870 -0.106 0.000 1.074 121 L CA 1.422 56.229 54.840 -0.055 0.000 0.745 121 L CB -0.683 41.354 42.059 -0.037 0.000 0.898 121 L HN 0.372 nan 8.230 nan 0.000 0.433 122 Q N -0.010 119.747 119.800 -0.072 0.000 2.135 122 Q HA -0.267 4.072 4.340 -0.001 0.000 0.204 122 Q C 2.036 177.955 176.000 -0.135 0.000 0.981 122 Q CA 1.644 57.410 55.803 -0.061 0.000 0.856 122 Q CB 0.067 28.785 28.738 -0.033 0.000 0.902 122 Q HN 0.534 nan 8.270 nan 0.000 0.425 123 Q N -0.226 119.458 119.800 -0.192 0.000 2.444 123 Q HA -0.003 4.336 4.340 -0.001 0.000 0.206 123 Q C -0.410 175.348 176.000 -0.402 0.000 0.948 123 Q CA 0.291 55.958 55.803 -0.228 0.000 0.946 123 Q CB 0.390 29.019 28.738 -0.182 0.000 1.027 123 Q HN 0.217 nan 8.270 nan 0.000 0.513 124 K N 0.304 120.286 120.400 -0.697 0.000 3.117 124 K HA -0.204 4.115 4.320 -0.001 0.000 0.269 124 K C -0.672 175.131 176.600 -1.329 0.000 1.098 124 K CA 0.526 55.904 56.287 -1.516 0.000 0.785 124 K CB -1.401 30.509 32.500 -0.984 0.000 1.242 124 K HN 0.247 nan 8.250 nan 0.000 0.491 125 R N 0.353 120.396 120.500 -0.760 0.000 3.235 125 R HA 0.095 4.434 4.340 -0.001 0.000 0.232 125 R C 0.707 176.877 176.300 -0.216 0.000 1.475 125 R CA -0.245 55.614 56.100 -0.402 0.000 1.405 125 R CB -0.204 29.963 30.300 -0.220 0.000 1.266 125 R HN 0.300 nan 8.270 nan 0.000 0.650 126 W N 0.543 121.844 121.300 0.003 0.000 2.355 126 W HA -0.147 4.513 4.660 0.000 0.000 0.309 126 W C 1.275 177.807 176.519 0.022 0.000 1.206 126 W CA 0.274 57.629 57.345 0.017 0.000 1.284 126 W CB 0.068 29.546 29.460 0.031 0.000 1.145 126 W HN 0.380 nan 8.180 nan 0.000 0.502 127 D N 0.284 120.824 120.400 0.232 0.000 2.144 127 D HA -0.144 4.495 4.640 -0.001 0.000 0.200 127 D C 1.756 178.108 176.300 0.087 0.000 0.978 127 D CA 1.423 55.506 54.000 0.139 0.000 0.833 127 D CB -0.423 40.435 40.800 0.096 0.000 0.961 127 D HN 0.262 nan 8.370 nan 0.000 0.470 128 E N 0.499 120.731 120.200 0.053 0.000 2.072 128 E HA -0.077 4.272 4.350 -0.001 0.000 0.191 128 E C 2.085 178.704 176.600 0.033 0.000 0.985 128 E CA 1.024 57.437 56.400 0.022 0.000 0.801 128 E CB -0.067 29.625 29.700 -0.013 0.000 0.750 128 E HN 0.200 nan 8.360 nan 0.000 0.452 129 A N 1.502 124.352 122.820 0.051 0.000 1.902 129 A HA -0.143 4.176 4.320 -0.001 0.000 0.217 129 A C 2.404 180.042 177.584 0.091 0.000 1.181 129 A CA 1.725 53.794 52.037 0.054 0.000 0.623 129 A CB -0.778 18.256 19.000 0.057 0.000 0.818 129 A HN 0.297 nan 8.150 nan 0.000 0.443 130 A N -0.548 122.349 122.820 0.128 0.000 1.883 130 A HA -0.046 4.273 4.320 -0.001 0.000 0.217 130 A C 2.252 179.881 177.584 0.074 0.000 1.186 130 A CA 1.902 54.022 52.037 0.139 0.000 0.624 130 A CB -1.067 18.019 19.000 0.143 0.000 0.822 130 A HN 0.410 nan 8.150 nan 0.000 0.444 131 V N 1.195 121.133 119.914 0.040 0.000 2.287 131 V HA -0.291 3.828 4.120 -0.001 0.000 0.248 131 V C 2.546 178.634 176.094 -0.010 0.000 1.053 131 V CA 2.263 64.558 62.300 -0.009 0.000 1.027 131 V CB -0.924 30.895 31.823 -0.007 0.000 0.646 131 V HN 0.758 nan 8.190 nan 0.000 0.447 132 N N 0.094 118.808 118.700 0.024 0.000 2.142 132 N HA -0.126 4.614 4.740 -0.001 0.000 0.186 132 N C 1.898 177.467 175.510 0.097 0.000 1.023 132 N CA 1.399 54.468 53.050 0.032 0.000 0.852 132 N CB -0.089 38.416 38.487 0.028 0.000 0.998 132 N HN 0.433 nan 8.380 nan 0.000 0.424 133 L N 0.861 122.195 121.223 0.185 0.000 2.127 133 L HA -0.144 4.195 4.340 -0.001 0.000 0.211 133 L C 2.486 179.599 176.870 0.405 0.000 1.089 133 L CA 1.343 56.432 54.840 0.416 0.000 0.757 133 L CB -0.364 41.979 42.059 0.473 0.000 0.899 133 L HN 0.183 nan 8.230 nan 0.000 0.434 134 A N -0.640 122.221 122.820 0.070 0.000 2.119 134 A HA -0.074 4.245 4.320 -0.001 0.000 0.216 134 A C 1.272 178.717 177.584 -0.232 0.000 1.152 134 A CA 0.603 52.437 52.037 -0.337 0.000 0.708 134 A CB -0.203 18.326 19.000 -0.785 0.000 0.805 134 A HN 0.257 nan 8.150 nan 0.000 0.460 135 K N 1.937 122.302 120.400 -0.058 0.000 2.307 135 K HA 0.244 4.563 4.320 -0.001 0.000 0.240 135 K C -0.680 175.943 176.600 0.038 0.000 1.214 135 K CA 0.226 56.500 56.287 -0.022 0.000 1.149 135 K CB -0.197 32.280 32.500 -0.037 0.000 1.668 135 K HN 0.488 nan 8.250 nan 0.000 0.314 136 S N -0.911 114.872 115.700 0.138 0.000 2.537 136 S HA 0.264 4.733 4.470 -0.001 0.000 0.271 136 S C 0.535 175.291 174.600 0.260 0.000 1.148 136 S CA -1.165 57.155 58.200 0.199 0.000 0.868 136 S CB 2.060 65.525 63.200 0.442 0.000 1.115 136 S HN 0.498 nan 8.310 nan 0.000 0.461 137 R N 0.070 120.703 120.500 0.222 0.000 2.091 137 R HA -0.151 4.188 4.340 -0.001 0.000 0.238 137 R C 1.824 178.309 176.300 0.310 0.000 1.136 137 R CA 2.216 58.446 56.100 0.217 0.000 0.959 137 R CB -0.496 29.909 30.300 0.174 0.000 0.856 137 R HN 0.808 nan 8.270 nan 0.000 0.437 138 W N 0.761 122.198 121.300 0.228 0.000 2.301 138 W HA -0.341 4.319 4.660 -0.000 0.000 0.325 138 W C 1.959 178.608 176.519 0.217 0.000 1.250 138 W CA 2.157 59.648 57.345 0.243 0.000 1.261 138 W CB -1.172 28.502 29.460 0.356 0.000 1.157 138 W HN 0.224 nan 8.180 nan 0.000 0.473 139 Y N 1.456 121.740 120.300 -0.026 0.000 2.181 139 Y HA -0.248 4.301 4.550 -0.001 0.000 0.288 139 Y C 2.209 178.024 175.900 -0.141 0.000 1.146 139 Y CA 2.762 60.689 58.100 -0.289 0.000 1.164 139 Y CB -0.955 37.426 38.460 -0.132 0.000 0.982 139 Y HN 0.052 nan 8.280 nan 0.000 0.515 140 N N -0.664 118.108 118.700 0.120 0.000 2.309 140 N HA -0.158 4.581 4.740 -0.001 0.000 0.182 140 N C 1.608 177.089 175.510 -0.049 0.000 1.018 140 N CA 1.220 54.294 53.050 0.039 0.000 0.876 140 N CB -0.034 38.522 38.487 0.116 0.000 0.972 140 N HN 0.374 nan 8.380 nan 0.000 0.434 141 Q N -0.509 119.279 119.800 -0.020 0.000 2.204 141 Q HA 0.060 4.399 4.340 -0.001 0.000 0.198 141 Q C 0.498 176.451 176.000 -0.078 0.000 0.946 141 Q CA 1.031 56.821 55.803 -0.021 0.000 0.859 141 Q CB 0.096 28.861 28.738 0.045 0.000 0.946 141 Q HN 0.418 nan 8.270 nan 0.000 0.474 142 T N -1.728 112.737 114.554 -0.149 0.000 3.466 142 T HA 0.296 4.645 4.350 -0.001 0.000 0.297 142 T C -2.305 172.166 174.700 -0.382 0.000 1.640 142 T CA -1.588 60.398 62.100 -0.190 0.000 1.631 142 T CB 1.274 70.096 68.868 -0.078 0.000 0.928 142 T HN -0.111 nan 8.240 nan 0.000 0.688 143 P HA -0.064 nan 4.420 nan 0.000 0.217 143 P C 1.139 178.143 177.300 -0.493 0.000 1.150 143 P CA 1.037 63.694 63.100 -0.738 0.000 0.832 143 P CB 0.217 31.521 31.700 -0.660 0.000 0.787 144 N N -0.291 118.232 118.700 -0.295 0.000 2.106 144 N HA -0.121 4.619 4.740 -0.001 0.000 0.188 144 N C 1.981 177.384 175.510 -0.178 0.000 1.029 144 N CA 0.878 53.807 53.050 -0.201 0.000 0.848 144 N CB -0.839 37.564 38.487 -0.140 0.000 1.007 144 N HN 0.088 nan 8.380 nan 0.000 0.423 145 R N 0.878 121.287 120.500 -0.151 0.000 2.066 145 R HA 0.017 4.356 4.340 -0.001 0.000 0.232 145 R C 1.880 178.127 176.300 -0.087 0.000 1.131 145 R CA 1.358 57.420 56.100 -0.063 0.000 0.955 145 R CB -0.390 29.926 30.300 0.026 0.000 0.851 145 R HN 0.199 nan 8.270 nan 0.000 0.432 146 A N 1.514 124.130 122.820 -0.339 0.000 1.908 146 A HA -0.199 4.121 4.320 -0.001 0.000 0.218 146 A C 2.104 179.547 177.584 -0.236 0.000 1.181 146 A CA 1.742 53.379 52.037 -0.667 0.000 0.627 146 A CB -0.384 17.752 19.000 -1.441 0.000 0.818 146 A HN 0.358 nan 8.150 nan 0.000 0.445 147 K N -0.674 119.632 120.400 -0.157 0.000 2.063 147 K HA -0.169 4.150 4.320 -0.001 0.000 0.208 147 K C 2.329 178.932 176.600 0.005 0.000 1.048 147 K CA 1.652 57.943 56.287 0.006 0.000 0.928 147 K CB -0.220 32.265 32.500 -0.025 0.000 0.713 147 K HN 0.416 nan 8.250 nan 0.000 0.442 148 R N 0.386 120.848 120.500 -0.064 0.000 2.081 148 R HA -0.107 4.232 4.340 -0.001 0.000 0.235 148 R C 2.331 178.690 176.300 0.098 0.000 1.131 148 R CA 1.336 57.360 56.100 -0.126 0.000 0.960 148 R CB -0.413 29.627 30.300 -0.433 0.000 0.856 148 R HN 0.034 nan 8.270 nan 0.000 0.436 149 V N 1.285 121.327 119.914 0.212 0.000 2.358 149 V HA -0.209 3.910 4.120 -0.001 0.000 0.246 149 V C 2.258 178.520 176.094 0.279 0.000 1.047 149 V CA 1.609 64.082 62.300 0.288 0.000 1.035 149 V CB -0.352 31.761 31.823 0.484 0.000 0.658 149 V HN 0.258 nan 8.190 nan 0.000 0.452 150 I N 0.085 120.870 120.570 0.359 0.000 2.226 150 I HA -0.238 3.931 4.170 -0.001 0.000 0.245 150 I C 2.533 178.800 176.117 0.250 0.000 1.100 150 I CA 1.813 63.351 61.300 0.397 0.000 1.374 150 I CB -0.649 37.535 38.000 0.307 0.000 1.057 150 I HN 0.297 nan 8.210 nan 0.000 0.413 151 T N 0.015 114.654 114.554 0.142 0.000 2.803 151 T HA -0.162 4.187 4.350 -0.001 0.000 0.269 151 T C 1.866 176.580 174.700 0.022 0.000 1.052 151 T CA 1.948 64.091 62.100 0.072 0.000 1.136 151 T CB -0.311 68.577 68.868 0.034 0.000 0.864 151 T HN 0.401 nan 8.240 nan 0.000 0.467 152 T N 1.447 116.005 114.554 0.007 0.000 2.777 152 T HA 0.019 4.368 4.350 -0.001 0.000 0.266 152 T C 1.535 176.095 174.700 -0.233 0.000 1.040 152 T CA 0.822 62.827 62.100 -0.158 0.000 1.141 152 T CB -0.410 68.340 68.868 -0.196 0.000 0.868 152 T HN 0.264 nan 8.240 nan 0.000 0.444 153 F N 1.376 121.265 119.950 -0.102 0.000 2.186 153 F HA 0.112 4.639 4.527 -0.001 0.000 0.299 153 F C 2.550 178.209 175.800 -0.236 0.000 1.090 153 F CA 0.556 58.467 58.000 -0.148 0.000 1.307 153 F CB -0.361 38.666 39.000 0.046 0.000 1.019 153 F HN -0.022 nan 8.300 nan 0.000 0.489 154 R N -0.132 120.428 120.500 0.099 0.000 2.075 154 R HA -0.131 4.208 4.340 -0.001 0.000 0.232 154 R C 2.074 178.282 176.300 -0.154 0.000 1.126 154 R CA 2.025 58.158 56.100 0.054 0.000 0.963 154 R CB -0.327 30.037 30.300 0.106 0.000 0.858 154 R HN 0.403 nan 8.270 nan 0.000 0.435 155 T N -4.600 109.837 114.554 -0.195 0.000 3.015 155 T HA 0.191 4.540 4.350 -0.001 0.000 0.250 155 T C 1.251 175.751 174.700 -0.334 0.000 1.057 155 T CA 0.494 62.466 62.100 -0.213 0.000 1.066 155 T CB 0.676 69.474 68.868 -0.117 0.000 0.959 155 T HN 0.362 nan 8.240 nan 0.000 0.488 156 G N 1.985 110.524 108.800 -0.435 0.000 2.225 156 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.267 156 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.267 156 G C 0.228 174.883 174.900 -0.410 0.000 1.024 156 G CA 0.886 45.704 45.100 -0.471 0.000 0.784 156 G HN 1.268 nan 8.290 nan 0.000 0.507 157 T N -4.918 109.421 114.554 -0.359 0.000 2.888 157 T HA 0.595 4.945 4.350 -0.001 0.000 0.288 157 T C 0.371 174.894 174.700 -0.294 0.000 1.063 157 T CA -0.525 61.398 62.100 -0.295 0.000 1.010 157 T CB 1.305 70.110 68.868 -0.105 0.000 1.214 157 T HN 0.289 nan 8.240 nan 0.000 0.533 158 W N 0.242 121.544 121.300 0.003 0.000 3.325 158 W HA 0.249 4.908 4.660 -0.001 0.000 0.370 158 W C 0.837 177.416 176.519 0.100 0.000 1.169 158 W CA -0.583 56.799 57.345 0.063 0.000 1.874 158 W CB 0.117 29.595 29.460 0.031 0.000 1.076 158 W HN 0.728 nan 8.180 nan 0.000 0.684 159 D N 0.947 121.476 120.400 0.215 0.000 2.158 159 D HA -0.232 4.408 4.640 -0.001 0.000 0.197 159 D C 2.221 178.587 176.300 0.109 0.000 0.995 159 D CA 1.784 55.864 54.000 0.134 0.000 0.846 159 D CB -0.580 40.257 40.800 0.062 0.000 0.941 159 D HN 0.186 nan 8.370 nan 0.000 0.456 160 A N -0.733 122.146 122.820 0.098 0.000 2.172 160 A HA -0.126 4.193 4.320 -0.001 0.000 0.216 160 A C 1.308 178.778 177.584 -0.190 0.000 1.154 160 A CA 0.783 52.779 52.037 -0.068 0.000 0.701 160 A CB -0.520 18.395 19.000 -0.142 0.000 0.789 160 A HN 0.294 nan 8.150 nan 0.000 0.465 161 Y N -0.473 119.897 120.300 0.117 0.000 2.444 161 Y HA 0.243 4.792 4.550 -0.002 0.000 0.249 161 Y C 0.998 176.921 175.900 0.037 0.000 1.134 161 Y CA 0.018 58.169 58.100 0.084 0.000 1.261 161 Y CB 0.388 38.920 38.460 0.120 0.000 1.143 161 Y HN 0.120 nan 8.280 nan 0.000 0.523 162 K N 0.000 120.492 120.400 0.153 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.338 56.287 0.085 0.000 0.838 162 K CB 0.000 32.553 32.500 0.089 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543