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 165l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRAALI DATA SEQUENCE NMVFQMGETG VAGFTNALRM 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 0.000 175.702 176.300 -0.996 0.000 1.140 1 M CA 0.000 54.720 55.300 -0.966 0.000 0.988 1 M CB 0.000 31.609 32.600 -1.652 0.000 1.302 2 N N 2.036 120.265 118.700 -0.784 0.000 2.934 2 N HA 0.492 5.231 4.740 -0.002 0.000 0.253 2 N C -0.092 175.260 175.510 -0.262 0.000 1.466 2 N CA -0.742 52.083 53.050 -0.375 0.000 0.858 2 N CB 0.390 38.824 38.487 -0.089 0.000 1.459 2 N HN 0.614 nan 8.380 nan 0.000 0.532 3 I N -0.181 120.352 120.570 -0.061 0.000 2.151 3 I HA -0.103 4.066 4.170 -0.002 0.000 0.243 3 I C 1.262 177.240 176.117 -0.233 0.000 1.080 3 I CA 1.544 62.754 61.300 -0.150 0.000 1.339 3 I CB -0.527 37.348 38.000 -0.207 0.000 1.039 3 I HN 0.620 nan 8.210 nan 0.000 0.409 4 F N 0.853 120.732 119.950 -0.119 0.000 2.102 4 F HA -0.190 4.336 4.527 -0.001 0.000 0.298 4 F C 2.524 178.372 175.800 0.081 0.000 1.105 4 F CA 1.900 59.878 58.000 -0.036 0.000 1.239 4 F CB -0.700 38.254 39.000 -0.077 0.000 0.991 4 F HN 0.128 nan 8.300 nan 0.000 0.474 5 E N -0.201 120.077 120.200 0.130 0.000 2.106 5 E HA -0.251 4.098 4.350 -0.002 0.000 0.192 5 E C 2.220 178.767 176.600 -0.089 0.000 0.984 5 E CA 1.234 57.633 56.400 -0.001 0.000 0.806 5 E CB -0.287 29.336 29.700 -0.129 0.000 0.750 5 E HN 0.422 nan 8.360 nan 0.000 0.458 6 M N 0.750 120.217 119.600 -0.222 0.000 2.086 6 M HA -0.193 4.286 4.480 -0.002 0.000 0.261 6 M C 2.137 178.361 176.300 -0.126 0.000 1.067 6 M CA 1.528 56.620 55.300 -0.347 0.000 1.116 6 M CB -0.017 32.339 32.600 -0.407 0.000 1.348 6 M HN 0.130 nan 8.290 nan 0.000 0.407 7 L N -0.349 120.822 121.223 -0.086 0.000 2.093 7 L HA -0.196 4.143 4.340 -0.002 0.000 0.208 7 L C 2.619 179.449 176.870 -0.067 0.000 1.085 7 L CA 1.193 55.979 54.840 -0.090 0.000 0.755 7 L CB -0.566 41.352 42.059 -0.235 0.000 0.904 7 L HN 0.354 nan 8.230 nan 0.000 0.435 8 R N 0.659 121.150 120.500 -0.015 0.000 2.120 8 R HA -0.145 4.194 4.340 -0.002 0.000 0.234 8 R C 2.072 178.349 176.300 -0.038 0.000 1.123 8 R CA 1.452 57.491 56.100 -0.102 0.000 0.975 8 R CB -0.300 29.986 30.300 -0.023 0.000 0.866 8 R HN 0.284 nan 8.270 nan 0.000 0.446 9 I N 0.353 120.939 120.570 0.027 0.000 2.286 9 I HA -0.211 3.958 4.170 -0.002 0.000 0.245 9 I C 1.377 177.549 176.117 0.091 0.000 1.104 9 I CA 1.284 62.632 61.300 0.080 0.000 1.397 9 I CB -0.204 37.908 38.000 0.187 0.000 1.072 9 I HN 0.205 nan 8.210 nan 0.000 0.417 10 D N 0.387 120.861 120.400 0.123 0.000 2.183 10 D HA -0.119 4.520 4.640 -0.002 0.000 0.203 10 D C 1.988 178.335 176.300 0.078 0.000 0.969 10 D CA 1.058 55.132 54.000 0.122 0.000 0.842 10 D CB 0.023 40.929 40.800 0.177 0.000 0.957 10 D HN 0.318 nan 8.370 nan 0.000 0.484 11 E N -0.103 120.122 120.200 0.042 0.000 2.431 11 E HA 0.229 4.578 4.350 -0.002 0.000 0.200 11 E C 1.347 177.960 176.600 0.021 0.000 0.995 11 E CA 0.395 56.838 56.400 0.071 0.000 0.915 11 E CB 0.969 30.713 29.700 0.074 0.000 0.930 11 E HN 0.178 nan 8.360 nan 0.000 0.496 12 G N 1.691 110.471 108.800 -0.034 0.000 2.698 12 G HA2 -0.234 3.725 3.960 -0.002 0.000 0.233 12 G HA3 -0.234 3.725 3.960 -0.002 0.000 0.233 12 G C -0.863 173.982 174.900 -0.093 0.000 1.352 12 G CA -0.082 44.977 45.100 -0.069 0.000 0.879 12 G HN 0.202 nan 8.290 nan 0.000 0.567 13 L N -0.266 120.898 121.223 -0.098 0.000 2.470 13 L HA 0.870 5.209 4.340 -0.002 0.000 0.268 13 L C -0.235 176.585 176.870 -0.082 0.000 0.964 13 L CA -0.610 54.184 54.840 -0.075 0.000 0.839 13 L CB 1.808 43.827 42.059 -0.067 0.000 1.276 13 L HN 0.843 nan 8.230 nan 0.000 0.403 14 R N 5.426 125.901 120.500 -0.041 0.000 2.574 14 R HA 0.500 4.839 4.340 -0.002 0.000 0.288 14 R C -0.229 176.118 176.300 0.078 0.000 1.004 14 R CA -0.730 55.348 56.100 -0.036 0.000 0.895 14 R CB 1.944 32.127 30.300 -0.195 0.000 1.191 14 R HN 0.715 nan 8.270 nan 0.000 0.444 15 L N 1.302 122.559 121.223 0.056 0.000 2.628 15 L HA 0.219 4.558 4.340 -0.002 0.000 0.229 15 L C 0.237 177.156 176.870 0.081 0.000 1.137 15 L CA 0.212 55.092 54.840 0.065 0.000 0.909 15 L CB -0.145 41.936 42.059 0.035 0.000 1.137 15 L HN 0.299 nan 8.230 nan 0.000 0.470 16 K N 0.930 121.399 120.400 0.115 0.000 2.422 16 K HA 0.433 4.752 4.320 -0.002 0.000 0.251 16 K C -0.448 176.281 176.600 0.214 0.000 0.933 16 K CA -0.577 55.782 56.287 0.121 0.000 0.798 16 K CB 1.400 33.949 32.500 0.082 0.000 1.238 16 K HN -0.089 nan 8.250 nan 0.000 0.428 17 I N 5.607 126.267 120.570 0.150 0.000 2.906 17 I HA -0.062 4.107 4.170 -0.002 0.000 0.302 17 I C -0.012 176.261 176.117 0.259 0.000 1.220 17 I CA 0.655 62.041 61.300 0.143 0.000 1.441 17 I CB -0.353 37.656 38.000 0.016 0.000 1.336 17 I HN 0.653 nan 8.210 nan 0.000 0.565 18 Y N 4.654 125.054 120.300 0.168 0.000 2.715 18 Y HA 0.672 5.221 4.550 -0.002 0.000 0.331 18 Y C -1.091 174.928 175.900 0.197 0.000 1.197 18 Y CA -1.594 56.603 58.100 0.162 0.000 1.079 18 Y CB 1.008 39.524 38.460 0.095 0.000 1.298 18 Y HN 0.249 nan 8.280 nan 0.000 0.477 19 K N 1.891 122.421 120.400 0.216 0.000 2.182 19 K HA 0.232 4.551 4.320 -0.002 0.000 0.262 19 K C -1.003 175.653 176.600 0.094 0.000 0.957 19 K CA -0.871 55.422 56.287 0.009 0.000 0.842 19 K CB 1.347 33.822 32.500 -0.041 0.000 1.099 19 K HN 0.866 nan 8.250 nan 0.000 0.438 20 D N 0.457 120.833 120.400 -0.039 0.000 2.414 20 D HA -0.072 4.567 4.640 -0.002 0.000 0.259 20 D C 1.057 177.366 176.300 0.015 0.000 1.269 20 D CA -0.159 53.880 54.000 0.064 0.000 1.028 20 D CB 0.226 41.065 40.800 0.065 0.000 1.093 20 D HN 0.457 nan 8.370 nan 0.000 0.545 21 T N -1.695 112.884 114.554 0.042 0.000 2.929 21 T HA -0.132 4.217 4.350 -0.002 0.000 0.271 21 T C 0.995 175.645 174.700 -0.082 0.000 1.085 21 T CA 1.097 63.197 62.100 0.000 0.000 1.125 21 T CB -0.239 68.646 68.868 0.028 0.000 0.874 21 T HN 0.349 nan 8.240 nan 0.000 0.494 22 E N 0.124 120.224 120.200 -0.168 0.000 2.479 22 E HA 0.247 4.596 4.350 -0.002 0.000 0.193 22 E C 1.522 177.755 176.600 -0.612 0.000 1.049 22 E CA 0.580 56.763 56.400 -0.362 0.000 0.870 22 E CB 0.047 29.451 29.700 -0.494 0.000 0.944 22 E HN 0.657 nan 8.360 nan 0.000 0.492 23 G N 1.097 109.630 108.800 -0.445 0.000 2.132 23 G HA2 -0.271 3.688 3.960 -0.002 0.000 0.234 23 G HA3 -0.271 3.688 3.960 -0.002 0.000 0.234 23 G C -0.301 174.282 174.900 -0.530 0.000 0.989 23 G CA -0.030 44.811 45.100 -0.433 0.000 0.676 23 G HN 0.152 nan 8.290 nan 0.000 0.522 24 Y N -0.469 119.717 120.300 -0.191 0.000 2.352 24 Y HA 0.628 5.177 4.550 -0.002 0.000 0.326 24 Y C 0.725 176.461 175.900 -0.272 0.000 1.166 24 Y CA -1.933 56.020 58.100 -0.244 0.000 1.182 24 Y CB 0.486 38.866 38.460 -0.133 0.000 1.216 24 Y HN 0.149 nan 8.280 nan 0.000 0.474 25 Y N 1.581 121.938 120.300 0.094 0.000 2.650 25 Y HA 0.204 4.753 4.550 -0.002 0.000 0.331 25 Y C 0.651 176.473 175.900 -0.130 0.000 1.165 25 Y CA 0.065 58.139 58.100 -0.043 0.000 1.473 25 Y CB -0.093 38.360 38.460 -0.012 0.000 1.224 25 Y HN 0.542 nan 8.280 nan 0.000 0.533 26 T N 4.521 118.986 114.554 -0.149 0.000 2.865 26 T HA 0.754 5.103 4.350 -0.002 0.000 0.294 26 T C -1.129 173.357 174.700 -0.357 0.000 1.119 26 T CA -0.748 61.148 62.100 -0.341 0.000 1.007 26 T CB 2.156 70.631 68.868 -0.655 0.000 1.225 26 T HN 0.504 nan 8.240 nan 0.000 0.515 27 I N -0.698 119.831 120.570 -0.069 0.000 3.066 27 I HA 0.534 4.703 4.170 -0.002 0.000 0.307 27 I C 0.532 176.830 176.117 0.301 0.000 1.366 27 I CA 0.263 61.675 61.300 0.187 0.000 0.972 27 I CB 1.569 39.656 38.000 0.144 0.000 1.307 27 I HN 0.910 nan 8.210 nan 0.000 0.470 28 G N 4.579 113.549 108.800 0.283 0.000 2.556 28 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.283 28 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.283 28 G C -0.085 174.919 174.900 0.175 0.000 1.177 28 G CA 0.400 45.610 45.100 0.183 0.000 0.978 28 G HN 0.740 nan 8.290 nan 0.000 0.554 29 I N 2.632 123.265 120.570 0.105 0.000 2.325 29 I HA 0.478 4.647 4.170 -0.002 0.000 0.285 29 I C 1.415 177.667 176.117 0.226 0.000 1.128 29 I CA 0.822 62.111 61.300 -0.019 0.000 1.261 29 I CB 0.171 37.843 38.000 -0.547 0.000 1.529 29 I HN 1.788 nan 8.210 nan 0.000 0.557 30 G N 2.565 111.559 108.800 0.324 0.000 2.160 30 G HA2 -0.348 3.611 3.960 -0.002 0.000 0.251 30 G HA3 -0.348 3.611 3.960 -0.002 0.000 0.251 30 G C 0.193 175.240 174.900 0.245 0.000 1.008 30 G CA -0.052 45.269 45.100 0.368 0.000 0.724 30 G HN 0.721 nan 8.290 nan 0.000 0.514 31 H N -0.209 118.952 119.070 0.151 0.000 3.004 31 H HA 0.508 5.063 4.556 -0.002 0.000 0.267 31 H C 0.756 176.080 175.328 -0.006 0.000 1.165 31 H CA -0.674 55.409 56.048 0.057 0.000 1.450 31 H CB 0.237 30.051 29.762 0.087 0.000 1.488 31 H HN 0.391 nan 8.280 nan 0.000 0.478 32 L N 5.575 126.555 121.223 -0.404 0.000 2.513 32 L HA 0.036 4.375 4.340 -0.002 0.000 0.272 32 L C -0.032 176.661 176.870 -0.295 0.000 1.187 32 L CA 0.473 55.147 54.840 -0.277 0.000 0.895 32 L CB 0.276 42.202 42.059 -0.222 0.000 1.147 32 L HN 0.835 nan 8.230 nan 0.000 0.483 33 L N 3.085 124.254 121.223 -0.090 0.000 2.189 33 L HA 0.227 4.566 4.340 -0.002 0.000 0.199 33 L C 0.864 177.720 176.870 -0.024 0.000 1.074 33 L CA 0.762 55.597 54.840 -0.007 0.000 0.783 33 L CB 0.002 42.102 42.059 0.069 0.000 0.955 33 L HN 0.781 nan 8.230 nan 0.000 0.460 34 T N -1.967 112.583 114.554 -0.006 0.000 2.840 34 T HA 0.246 4.595 4.350 -0.002 0.000 0.317 34 T C -0.326 174.316 174.700 -0.097 0.000 1.401 34 T CA -0.622 61.461 62.100 -0.029 0.000 1.028 34 T CB 1.737 70.636 68.868 0.051 0.000 1.317 34 T HN -0.024 nan 8.240 nan 0.000 0.495 35 K N 0.943 121.214 120.400 -0.215 0.000 2.353 35 K HA 0.218 4.537 4.320 -0.002 0.000 0.195 35 K C 0.847 177.425 176.600 -0.035 0.000 1.031 35 K CA -0.096 55.941 56.287 -0.416 0.000 1.079 35 K CB 0.505 32.605 32.500 -0.667 0.000 0.857 35 K HN 0.512 nan 8.250 nan 0.000 0.535 36 S N 1.915 117.633 115.700 0.030 0.000 2.562 36 S HA 0.114 4.583 4.470 -0.002 0.000 0.281 36 S C -1.847 172.853 174.600 0.165 0.000 1.333 36 S CA -1.229 57.024 58.200 0.088 0.000 1.052 36 S CB 0.699 63.943 63.200 0.072 0.000 0.884 36 S HN -0.078 nan 8.310 nan 0.000 0.506 37 P HA 0.102 nan 4.420 nan 0.000 0.242 37 P C -0.099 177.358 177.300 0.262 0.000 1.197 37 P CA 0.314 63.498 63.100 0.139 0.000 0.765 37 P CB -0.061 31.689 31.700 0.083 0.000 0.936 38 S N 0.260 116.120 115.700 0.265 0.000 2.433 38 S HA 0.247 4.716 4.470 -0.002 0.000 0.310 38 S C 0.883 175.546 174.600 0.105 0.000 1.097 38 S CA -0.734 57.586 58.200 0.199 0.000 1.103 38 S CB 0.482 63.739 63.200 0.094 0.000 0.992 38 S HN -0.116 nan 8.310 nan 0.000 0.469 39 L N 5.770 126.976 121.223 -0.028 0.000 2.191 39 L HA 0.020 4.359 4.340 -0.002 0.000 0.212 39 L C 1.710 178.431 176.870 -0.248 0.000 1.103 39 L CA 1.848 56.438 54.840 -0.418 0.000 0.769 39 L CB -0.622 41.269 42.059 -0.280 0.000 0.908 39 L HN 0.650 nan 8.230 nan 0.000 0.438 40 N N 0.074 118.712 118.700 -0.104 0.000 2.135 40 N HA -0.055 4.684 4.740 -0.002 0.000 0.186 40 N C 1.884 177.357 175.510 -0.060 0.000 1.027 40 N CA 1.495 54.503 53.050 -0.070 0.000 0.849 40 N CB -0.444 38.026 38.487 -0.029 0.000 1.002 40 N HN 0.496 nan 8.380 nan 0.000 0.425 41 A N 1.008 123.808 122.820 -0.033 0.000 1.883 41 A HA -0.071 4.248 4.320 -0.002 0.000 0.217 41 A C 2.340 179.904 177.584 -0.032 0.000 1.186 41 A CA 2.161 54.191 52.037 -0.011 0.000 0.624 41 A CB -1.010 18.005 19.000 0.026 0.000 0.822 41 A HN 0.322 nan 8.150 nan 0.000 0.444 42 A N -0.459 122.310 122.820 -0.085 0.000 1.908 42 A HA -0.213 4.106 4.320 -0.002 0.000 0.218 42 A C 2.135 179.656 177.584 -0.105 0.000 1.181 42 A CA 2.069 54.034 52.037 -0.120 0.000 0.627 42 A CB -0.465 18.284 19.000 -0.419 0.000 0.818 42 A HN 0.552 nan 8.150 nan 0.000 0.445 43 K N -0.559 119.763 120.400 -0.130 0.000 2.057 43 K HA -0.112 4.207 4.320 -0.002 0.000 0.207 43 K C 2.523 179.097 176.600 -0.043 0.000 1.049 43 K CA 1.422 57.659 56.287 -0.084 0.000 0.931 43 K CB -0.190 32.260 32.500 -0.083 0.000 0.714 43 K HN 0.508 nan 8.250 nan 0.000 0.440 44 S N 0.821 116.499 115.700 -0.036 0.000 2.368 44 S HA -0.144 4.325 4.470 -0.002 0.000 0.224 44 S C 1.777 176.372 174.600 -0.008 0.000 1.029 44 S CA 1.110 59.299 58.200 -0.018 0.000 0.988 44 S CB -0.121 63.071 63.200 -0.015 0.000 0.838 44 S HN 0.186 nan 8.310 nan 0.000 0.462 45 E N 0.995 121.192 120.200 -0.004 0.000 2.077 45 E HA -0.117 4.232 4.350 -0.002 0.000 0.193 45 E C 2.098 178.712 176.600 0.023 0.000 0.989 45 E CA 1.013 57.422 56.400 0.014 0.000 0.800 45 E CB -0.714 29.001 29.700 0.024 0.000 0.746 45 E HN 0.504 nan 8.360 nan 0.000 0.452 46 L N 2.104 123.336 121.223 0.016 0.000 2.013 46 L HA -0.212 4.127 4.340 -0.002 0.000 0.212 46 L C 1.568 178.441 176.870 0.005 0.000 1.073 46 L CA 2.028 56.879 54.840 0.018 0.000 0.753 46 L CB -0.646 41.417 42.059 0.007 0.000 0.890 46 L HN -0.072 nan 8.230 nan 0.000 0.432 47 D N -0.377 120.022 120.400 -0.002 0.000 2.123 47 D HA -0.241 4.398 4.640 -0.002 0.000 0.196 47 D C 2.164 178.463 176.300 -0.002 0.000 0.992 47 D CA 1.585 55.583 54.000 -0.004 0.000 0.833 47 D CB -0.128 40.667 40.800 -0.007 0.000 0.954 47 D HN 0.442 nan 8.370 nan 0.000 0.455 48 K N 0.517 120.918 120.400 0.002 0.000 2.057 48 K HA -0.080 4.239 4.320 -0.002 0.000 0.207 48 K C 1.989 178.591 176.600 0.005 0.000 1.049 48 K CA 1.327 57.616 56.287 0.004 0.000 0.931 48 K CB -0.056 32.449 32.500 0.009 0.000 0.714 48 K HN 0.036 nan 8.250 nan 0.000 0.440 49 A N 0.951 123.775 122.820 0.007 0.000 1.930 49 A HA -0.091 4.228 4.320 -0.002 0.000 0.217 49 A C 1.944 179.511 177.584 -0.028 0.000 1.175 49 A CA 1.147 53.180 52.037 -0.008 0.000 0.627 49 A CB -0.276 18.712 19.000 -0.019 0.000 0.815 49 A HN 0.310 nan 8.150 nan 0.000 0.443 50 I N -1.705 118.851 120.570 -0.022 0.000 3.035 50 I HA 0.126 4.295 4.170 -0.002 0.000 0.271 50 I C 1.795 177.906 176.117 -0.011 0.000 1.190 50 I CA 1.343 62.631 61.300 -0.020 0.000 1.472 50 I CB -1.147 36.844 38.000 -0.015 0.000 1.116 50 I HN 0.527 nan 8.210 nan 0.000 0.443 51 G N 2.581 111.377 108.800 -0.007 0.000 2.132 51 G HA2 -0.245 3.714 3.960 -0.002 0.000 0.228 51 G HA3 -0.245 3.714 3.960 -0.002 0.000 0.228 51 G C 0.357 175.255 174.900 -0.003 0.000 1.000 51 G CA 0.405 45.502 45.100 -0.004 0.000 0.693 51 G HN 0.572 nan 8.290 nan 0.000 0.515 52 R N -2.025 118.473 120.500 -0.004 0.000 2.766 52 R HA 0.582 4.921 4.340 -0.002 0.000 0.270 52 R C -0.865 175.433 176.300 -0.004 0.000 1.035 52 R CA -1.004 55.094 56.100 -0.003 0.000 0.911 52 R CB 0.314 30.613 30.300 -0.002 0.000 1.243 52 R HN 0.013 nan 8.270 nan 0.000 0.460 53 N N 0.423 119.121 118.700 -0.003 0.000 2.399 53 N HA 0.043 4.782 4.740 -0.002 0.000 0.259 53 N C 0.480 175.987 175.510 -0.004 0.000 1.160 53 N CA 0.275 53.322 53.050 -0.005 0.000 0.946 53 N CB 1.216 39.700 38.487 -0.004 0.000 1.156 53 N HN 0.689 nan 8.380 nan 0.000 0.489 54 T N 0.029 114.580 114.554 -0.005 0.000 3.037 54 T HA 0.071 4.420 4.350 -0.002 0.000 0.252 54 T C 0.812 175.510 174.700 -0.004 0.000 1.073 54 T CA -0.076 62.022 62.100 -0.003 0.000 1.091 54 T CB -0.077 68.790 68.868 -0.001 0.000 0.935 54 T HN 0.510 nan 8.240 nan 0.000 0.488 55 N N 0.984 119.678 118.700 -0.009 0.000 2.754 55 N HA -0.157 4.582 4.740 -0.002 0.000 0.248 55 N C 0.992 176.496 175.510 -0.011 0.000 1.093 55 N CA 1.401 54.444 53.050 -0.011 0.000 0.699 55 N CB -1.594 36.889 38.487 -0.006 0.000 1.016 55 N HN 1.120 nan 8.380 nan 0.000 0.552 56 G N -2.943 105.849 108.800 -0.014 0.000 2.184 56 G HA2 -0.274 3.685 3.960 -0.002 0.000 0.264 56 G HA3 -0.274 3.685 3.960 -0.002 0.000 0.264 56 G C -0.021 174.888 174.900 0.016 0.000 0.975 56 G CA 0.571 45.665 45.100 -0.009 0.000 0.642 56 G HN 0.932 nan 8.290 nan 0.000 0.536 57 V N 1.908 121.832 119.914 0.016 0.000 2.588 57 V HA 0.769 4.888 4.120 -0.002 0.000 0.304 57 V C 0.457 176.565 176.094 0.023 0.000 1.042 57 V CA -0.439 61.876 62.300 0.026 0.000 0.877 57 V CB 1.799 33.634 31.823 0.020 0.000 0.996 57 V HN 0.703 nan 8.190 nan 0.000 0.425 58 I N 0.990 121.579 120.570 0.030 0.000 2.957 58 I HA 0.888 5.057 4.170 -0.002 0.000 0.310 58 I C 0.325 176.457 176.117 0.024 0.000 1.063 58 I CA -0.581 60.734 61.300 0.025 0.000 1.033 58 I CB 2.475 40.492 38.000 0.027 0.000 1.230 58 I HN 0.658 nan 8.210 nan 0.000 0.447 59 T N -0.707 113.859 114.554 0.019 0.000 2.862 59 T HA 0.291 4.640 4.350 -0.002 0.000 0.276 59 T C 0.829 175.543 174.700 0.022 0.000 0.974 59 T CA -0.363 61.748 62.100 0.018 0.000 0.966 59 T CB 1.651 70.527 68.868 0.013 0.000 1.072 59 T HN 0.921 nan 8.240 nan 0.000 0.538 60 K N 0.109 120.521 120.400 0.019 0.000 2.026 60 K HA -0.170 4.149 4.320 -0.002 0.000 0.208 60 K C 1.512 178.131 176.600 0.031 0.000 1.048 60 K CA 1.960 58.261 56.287 0.022 0.000 0.929 60 K CB -0.430 32.078 32.500 0.014 0.000 0.713 60 K HN 0.612 nan 8.250 nan 0.000 0.439 61 D N 0.791 121.206 120.400 0.024 0.000 2.149 61 D HA -0.155 4.484 4.640 -0.002 0.000 0.198 61 D C 1.691 178.012 176.300 0.035 0.000 0.990 61 D CA 1.260 55.276 54.000 0.027 0.000 0.839 61 D CB -0.083 40.727 40.800 0.015 0.000 0.948 61 D HN 0.411 nan 8.370 nan 0.000 0.460 62 E N 0.349 120.566 120.200 0.028 0.000 2.106 62 E HA -0.090 4.259 4.350 -0.002 0.000 0.192 62 E C 2.095 178.718 176.600 0.039 0.000 0.984 62 E CA 0.934 57.348 56.400 0.024 0.000 0.806 62 E CB -0.042 29.666 29.700 0.014 0.000 0.750 62 E HN 0.211 nan 8.360 nan 0.000 0.458 63 A N 1.267 124.118 122.820 0.053 0.000 1.933 63 A HA -0.233 4.086 4.320 -0.002 0.000 0.218 63 A C 1.889 179.555 177.584 0.138 0.000 1.175 63 A CA 1.441 53.524 52.037 0.077 0.000 0.628 63 A CB -0.326 18.710 19.000 0.062 0.000 0.814 63 A HN 0.151 nan 8.150 nan 0.000 0.444 64 E N -0.673 119.609 120.200 0.136 0.000 2.152 64 E HA -0.150 4.199 4.350 -0.002 0.000 0.192 64 E C 2.055 178.777 176.600 0.202 0.000 0.983 64 E CA 1.191 57.718 56.400 0.212 0.000 0.818 64 E CB -0.056 29.727 29.700 0.140 0.000 0.758 64 E HN 0.670 nan 8.360 nan 0.000 0.467 65 K N 0.988 121.457 120.400 0.116 0.000 2.057 65 K HA -0.107 4.212 4.320 -0.002 0.000 0.206 65 K C 2.054 178.716 176.600 0.103 0.000 1.050 65 K CA 0.803 57.141 56.287 0.085 0.000 0.935 65 K CB 0.009 32.533 32.500 0.040 0.000 0.715 65 K HN 0.062 nan 8.250 nan 0.000 0.439 66 L N 0.338 121.610 121.223 0.082 0.000 2.079 66 L HA -0.177 4.162 4.340 -0.002 0.000 0.210 66 L C 2.464 179.486 176.870 0.253 0.000 1.081 66 L CA 0.968 55.834 54.840 0.043 0.000 0.752 66 L CB -0.563 41.404 42.059 -0.153 0.000 0.896 66 L HN 0.224 nan 8.230 nan 0.000 0.433 67 F N 1.594 121.644 119.950 0.166 0.000 2.102 67 F HA -0.195 4.331 4.527 -0.001 0.000 0.298 67 F C 2.446 178.438 175.800 0.320 0.000 1.105 67 F CA 1.428 59.597 58.000 0.281 0.000 1.239 67 F CB -0.565 38.590 39.000 0.259 0.000 0.991 67 F HN 0.102 nan 8.300 nan 0.000 0.474 68 N N 0.620 119.461 118.700 0.236 0.000 2.104 68 N HA -0.209 4.530 4.740 -0.002 0.000 0.190 68 N C 1.827 177.414 175.510 0.129 0.000 1.024 68 N CA 1.751 54.898 53.050 0.161 0.000 0.853 68 N CB -0.582 37.961 38.487 0.093 0.000 1.008 68 N HN 0.534 nan 8.380 nan 0.000 0.424 69 Q N 0.348 120.223 119.800 0.126 0.000 2.084 69 Q HA -0.119 4.220 4.340 -0.002 0.000 0.202 69 Q C 1.137 177.204 176.000 0.113 0.000 0.978 69 Q CA 1.129 56.991 55.803 0.098 0.000 0.844 69 Q CB -0.057 28.730 28.738 0.081 0.000 0.898 69 Q HN 0.325 nan 8.270 nan 0.000 0.426 70 D N 0.050 120.561 120.400 0.185 0.000 2.117 70 D HA -0.107 4.532 4.640 -0.002 0.000 0.198 70 D C 1.992 178.409 176.300 0.195 0.000 0.982 70 D CA 0.842 54.957 54.000 0.191 0.000 0.828 70 D CB -0.083 40.894 40.800 0.295 0.000 0.967 70 D HN 0.038 nan 8.370 nan 0.000 0.464 71 V N 0.885 120.890 119.914 0.152 0.000 2.307 71 V HA -0.224 3.895 4.120 -0.002 0.000 0.245 71 V C 2.112 178.193 176.094 -0.021 0.000 1.045 71 V CA 1.791 64.070 62.300 -0.035 0.000 1.024 71 V CB -0.467 31.008 31.823 -0.580 0.000 0.651 71 V HN 0.088 nan 8.190 nan 0.000 0.449 72 D N 0.302 120.710 120.400 0.013 0.000 2.123 72 D HA -0.184 4.455 4.640 -0.002 0.000 0.196 72 D C 2.108 178.411 176.300 0.005 0.000 0.992 72 D CA 1.685 55.695 54.000 0.017 0.000 0.833 72 D CB -0.166 40.659 40.800 0.040 0.000 0.954 72 D HN 0.377 nan 8.370 nan 0.000 0.455 73 A N 0.307 123.138 122.820 0.018 0.000 1.902 73 A HA 0.036 4.355 4.320 -0.002 0.000 0.217 73 A C 2.353 179.929 177.584 -0.014 0.000 1.181 73 A CA 2.216 54.254 52.037 0.001 0.000 0.623 73 A CB -1.028 17.975 19.000 0.006 0.000 0.818 73 A HN 0.321 nan 8.150 nan 0.000 0.443 74 A N -0.514 122.310 122.820 0.008 0.000 1.877 74 A HA -0.008 4.311 4.320 -0.002 0.000 0.216 74 A C 2.234 179.795 177.584 -0.038 0.000 1.186 74 A CA 1.783 53.824 52.037 0.008 0.000 0.620 74 A CB -1.054 18.003 19.000 0.096 0.000 0.822 74 A HN 0.394 nan 8.150 nan 0.000 0.443 75 V N 0.032 119.914 119.914 -0.053 0.000 2.282 75 V HA -0.314 3.805 4.120 -0.002 0.000 0.249 75 V C 2.680 178.677 176.094 -0.161 0.000 1.057 75 V CA 2.447 64.670 62.300 -0.128 0.000 1.032 75 V CB -0.815 30.951 31.823 -0.095 0.000 0.645 75 V HN 0.529 nan 8.190 nan 0.000 0.447 76 R N -0.193 120.249 120.500 -0.096 0.000 2.092 76 R HA -0.090 4.249 4.340 -0.002 0.000 0.231 76 R C 2.464 178.714 176.300 -0.084 0.000 1.119 76 R CA 1.325 57.373 56.100 -0.085 0.000 0.970 76 R CB -0.777 29.493 30.300 -0.049 0.000 0.864 76 R HN 0.614 nan 8.270 nan 0.000 0.440 77 G N 1.119 109.876 108.800 -0.071 0.000 2.418 77 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.217 77 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.217 77 G C 1.427 176.280 174.900 -0.078 0.000 1.158 77 G CA 0.600 45.662 45.100 -0.062 0.000 0.771 77 G HN 0.165 nan 8.290 nan 0.000 0.545 78 I N 0.445 120.948 120.570 -0.112 0.000 2.163 78 I HA -0.163 4.006 4.170 -0.002 0.000 0.243 78 I C 2.644 178.667 176.117 -0.156 0.000 1.085 78 I CA 0.867 62.084 61.300 -0.138 0.000 1.347 78 I CB -0.155 37.698 38.000 -0.245 0.000 1.044 78 I HN 0.124 nan 8.210 nan 0.000 0.408 79 L N -0.171 120.930 121.223 -0.204 0.000 2.275 79 L HA -0.149 4.190 4.340 -0.002 0.000 0.215 79 L C 2.437 179.257 176.870 -0.082 0.000 1.119 79 L CA 1.103 55.846 54.840 -0.160 0.000 0.790 79 L CB -0.487 41.472 42.059 -0.166 0.000 0.919 79 L HN 0.176 nan 8.230 nan 0.000 0.443 80 R N -0.702 119.757 120.500 -0.069 0.000 2.254 80 R HA 0.053 4.392 4.340 -0.002 0.000 0.195 80 R C 0.785 177.066 176.300 -0.031 0.000 0.957 80 R CA -0.153 55.922 56.100 -0.042 0.000 1.024 80 R CB 0.028 30.306 30.300 -0.037 0.000 0.952 80 R HN 0.247 nan 8.270 nan 0.000 0.484 81 N N 0.910 119.590 118.700 -0.035 0.000 2.458 81 N HA 0.035 4.774 4.740 -0.002 0.000 0.270 81 N C 0.491 175.996 175.510 -0.009 0.000 1.102 81 N CA 0.119 53.157 53.050 -0.020 0.000 0.967 81 N CB 1.634 40.109 38.487 -0.021 0.000 1.078 81 N HN 0.056 nan 8.380 nan 0.000 0.471 82 A N 4.368 127.185 122.820 -0.004 0.000 2.070 82 A HA -0.118 4.201 4.320 -0.002 0.000 0.220 82 A C 1.836 179.425 177.584 0.008 0.000 1.159 82 A CA 1.380 53.418 52.037 0.002 0.000 0.656 82 A CB 0.028 19.028 19.000 0.001 0.000 0.800 82 A HN 0.742 nan 8.150 nan 0.000 0.453 83 K N -0.845 119.561 120.400 0.009 0.000 2.323 83 K HA 0.324 4.643 4.320 -0.002 0.000 0.197 83 K C 1.503 178.117 176.600 0.024 0.000 1.043 83 K CA 0.288 56.584 56.287 0.016 0.000 0.997 83 K CB 0.040 32.550 32.500 0.016 0.000 0.807 83 K HN 0.437 nan 8.250 nan 0.000 0.497 84 L N 0.397 121.633 121.223 0.021 0.000 2.202 84 L HA 0.048 4.387 4.340 -0.002 0.000 0.205 84 L C 2.328 179.238 176.870 0.067 0.000 1.083 84 L CA 0.637 55.499 54.840 0.038 0.000 0.790 84 L CB -0.263 41.807 42.059 0.018 0.000 0.942 84 L HN 0.061 nan 8.230 nan 0.000 0.452 85 K N 0.725 121.148 120.400 0.038 0.000 2.059 85 K HA -0.210 4.109 4.320 -0.002 0.000 0.212 85 K C -0.512 176.151 176.600 0.104 0.000 1.050 85 K CA 1.952 58.271 56.287 0.054 0.000 0.927 85 K CB -0.852 31.657 32.500 0.015 0.000 0.714 85 K HN 0.199 nan 8.250 nan 0.000 0.447 86 P HA -0.097 nan 4.420 nan 0.000 0.217 86 P C 1.506 178.858 177.300 0.086 0.000 1.150 86 P CA 0.883 64.024 63.100 0.069 0.000 0.832 86 P CB 0.036 31.761 31.700 0.041 0.000 0.787 87 V N -1.002 118.969 119.914 0.095 0.000 2.244 87 V HA -0.268 3.851 4.120 -0.002 0.000 0.244 87 V C 2.398 178.579 176.094 0.145 0.000 1.042 87 V CA 1.757 64.117 62.300 0.100 0.000 1.006 87 V CB -1.581 30.289 31.823 0.079 0.000 0.641 87 V HN -0.004 nan 8.190 nan 0.000 0.446 88 Y N 1.481 121.811 120.300 0.051 0.000 2.151 88 Y HA -0.305 4.244 4.550 -0.003 0.000 0.284 88 Y C 2.405 178.336 175.900 0.052 0.000 1.166 88 Y CA 2.222 60.356 58.100 0.057 0.000 1.163 88 Y CB -0.314 38.170 38.460 0.039 0.000 0.974 88 Y HN 0.321 nan 8.280 nan 0.000 0.511 89 D N -0.850 119.690 120.400 0.233 0.000 2.144 89 D HA -0.163 4.476 4.640 -0.002 0.000 0.199 89 D C 2.380 178.712 176.300 0.053 0.000 0.984 89 D CA 1.630 55.712 54.000 0.137 0.000 0.834 89 D CB -0.497 40.381 40.800 0.130 0.000 0.955 89 D HN 0.487 nan 8.370 nan 0.000 0.465 90 S N -0.522 115.211 115.700 0.056 0.000 2.515 90 S HA -0.004 4.465 4.470 -0.002 0.000 0.231 90 S C 0.986 175.618 174.600 0.053 0.000 0.987 90 S CA -0.004 58.225 58.200 0.048 0.000 0.936 90 S CB -0.214 63.016 63.200 0.051 0.000 0.766 90 S HN 0.087 nan 8.310 nan 0.000 0.528 91 L N 2.605 123.832 121.223 0.008 0.000 2.387 91 L HA 0.416 4.755 4.340 -0.002 0.000 0.266 91 L C 0.539 177.368 176.870 -0.069 0.000 1.059 91 L CA -1.067 53.779 54.840 0.010 0.000 0.801 91 L CB 0.591 42.640 42.059 -0.017 0.000 1.223 91 L HN 0.323 nan 8.230 nan 0.000 0.456 92 D N 0.839 121.204 120.400 -0.058 0.000 2.371 92 D HA 0.060 4.699 4.640 -0.002 0.000 0.242 92 D C 0.788 176.994 176.300 -0.157 0.000 1.218 92 D CA -0.063 53.880 54.000 -0.095 0.000 0.945 92 D CB 1.388 42.128 40.800 -0.100 0.000 1.137 92 D HN 0.584 nan 8.370 nan 0.000 0.464 93 A N 0.912 123.656 122.820 -0.127 0.000 1.908 93 A HA -0.126 4.193 4.320 -0.002 0.000 0.218 93 A C 2.378 179.860 177.584 -0.171 0.000 1.181 93 A CA 1.633 53.602 52.037 -0.115 0.000 0.627 93 A CB -0.889 18.095 19.000 -0.027 0.000 0.818 93 A HN 0.456 nan 8.150 nan 0.000 0.445 94 V N -0.031 119.713 119.914 -0.282 0.000 2.270 94 V HA -0.263 3.856 4.120 -0.002 0.000 0.245 94 V C 2.596 178.366 176.094 -0.540 0.000 1.043 94 V CA 2.224 64.183 62.300 -0.568 0.000 1.014 94 V CB -0.853 30.516 31.823 -0.758 0.000 0.645 94 V HN 0.534 nan 8.190 nan 0.000 0.447 95 R N -0.220 120.032 120.500 -0.413 0.000 2.127 95 R HA -0.132 4.207 4.340 -0.002 0.000 0.238 95 R C 2.495 178.660 176.300 -0.224 0.000 1.134 95 R CA 1.289 57.192 56.100 -0.328 0.000 0.975 95 R CB -0.381 29.821 30.300 -0.164 0.000 0.865 95 R HN 0.495 nan 8.270 nan 0.000 0.447 96 R N 0.405 120.766 120.500 -0.232 0.000 2.105 96 R HA -0.123 4.216 4.340 -0.002 0.000 0.239 96 R C 2.357 178.604 176.300 -0.089 0.000 1.135 96 R CA 1.444 57.390 56.100 -0.258 0.000 0.967 96 R CB -0.407 29.576 30.300 -0.528 0.000 0.861 96 R HN 0.222 nan 8.270 nan 0.000 0.442 97 A N 1.305 124.045 122.820 -0.134 0.000 1.902 97 A HA -0.145 4.174 4.320 -0.002 0.000 0.217 97 A C 2.398 179.896 177.584 -0.144 0.000 1.181 97 A CA 1.732 53.729 52.037 -0.066 0.000 0.623 97 A CB -0.669 18.361 19.000 0.051 0.000 0.818 97 A HN 0.408 nan 8.150 nan 0.000 0.443 98 A N -0.622 121.979 122.820 -0.365 0.000 1.908 98 A HA -0.076 4.243 4.320 -0.002 0.000 0.218 98 A C 2.165 179.569 177.584 -0.299 0.000 1.181 98 A CA 1.811 53.487 52.037 -0.602 0.000 0.627 98 A CB -0.613 17.441 19.000 -1.576 0.000 0.818 98 A HN 0.681 nan 8.150 nan 0.000 0.445 99 L N -0.326 120.889 121.223 -0.013 0.000 2.109 99 L HA -0.009 4.330 4.340 -0.002 0.000 0.207 99 L C 2.195 179.143 176.870 0.131 0.000 1.086 99 L CA 1.463 56.462 54.840 0.264 0.000 0.760 99 L CB -0.299 41.973 42.059 0.354 0.000 0.910 99 L HN 0.424 nan 8.230 nan 0.000 0.437 100 I N -0.306 120.331 120.570 0.112 0.000 2.286 100 I HA -0.285 3.884 4.170 -0.002 0.000 0.248 100 I C 2.337 178.496 176.117 0.070 0.000 1.115 100 I CA 1.153 62.508 61.300 0.092 0.000 1.392 100 I CB -0.549 37.495 38.000 0.074 0.000 1.065 100 I HN 0.444 nan 8.210 nan 0.000 0.418 101 N N 1.483 120.201 118.700 0.030 0.000 2.069 101 N HA -0.201 4.538 4.740 -0.002 0.000 0.191 101 N C 1.966 177.549 175.510 0.120 0.000 1.031 101 N CA 1.785 54.866 53.050 0.052 0.000 0.852 101 N CB -0.102 38.407 38.487 0.036 0.000 1.018 101 N HN 0.277 nan 8.380 nan 0.000 0.423 102 M N 0.038 119.668 119.600 0.049 0.000 2.149 102 M HA -0.131 4.348 4.480 -0.002 0.000 0.261 102 M C 2.215 178.477 176.300 -0.064 0.000 1.064 102 M CA 1.076 56.327 55.300 -0.082 0.000 1.102 102 M CB -0.194 32.235 32.600 -0.285 0.000 1.369 102 M HN -0.049 nan 8.290 nan 0.000 0.408 103 V N -0.238 119.677 119.914 0.002 0.000 2.427 103 V HA -0.242 3.877 4.120 -0.002 0.000 0.248 103 V C 2.092 178.227 176.094 0.069 0.000 1.051 103 V CA 1.631 63.934 62.300 0.005 0.000 1.048 103 V CB -0.747 31.084 31.823 0.012 0.000 0.666 103 V HN 0.369 nan 8.190 nan 0.000 0.456 104 F N 0.691 120.633 119.950 -0.014 0.000 2.171 104 F HA -0.216 4.310 4.527 -0.002 0.000 0.300 104 F C 2.521 178.341 175.800 0.034 0.000 1.090 104 F CA 2.323 60.335 58.000 0.020 0.000 1.293 104 F CB -0.094 38.936 39.000 0.049 0.000 1.013 104 F HN 0.136 nan 8.300 nan 0.000 0.486 105 Q N 0.124 120.103 119.800 0.299 0.000 2.062 105 Q HA -0.146 4.193 4.340 -0.002 0.000 0.196 105 Q C 1.911 177.961 176.000 0.083 0.000 0.967 105 Q CA 1.821 57.759 55.803 0.225 0.000 0.832 105 Q CB -0.058 28.847 28.738 0.277 0.000 0.899 105 Q HN 0.615 nan 8.270 nan 0.000 0.442 106 M N -2.250 117.354 119.600 0.007 0.000 2.306 106 M HA 0.415 4.894 4.480 -0.002 0.000 0.292 106 M C 0.386 176.660 176.300 -0.044 0.000 1.018 106 M CA 0.394 55.678 55.300 -0.025 0.000 1.007 106 M CB 1.340 33.893 32.600 -0.078 0.000 1.510 106 M HN 0.113 nan 8.290 nan 0.000 0.537 107 G N 2.552 111.318 108.800 -0.057 0.000 2.785 107 G HA2 -0.262 3.697 3.960 -0.002 0.000 0.685 107 G HA3 -0.262 3.697 3.960 -0.002 0.000 0.685 107 G C 0.111 174.978 174.900 -0.055 0.000 1.480 107 G CA 0.181 45.245 45.100 -0.059 0.000 0.915 107 G HN 0.744 nan 8.290 nan 0.000 0.576 108 E N -0.362 119.810 120.200 -0.046 0.000 2.077 108 E HA -0.171 4.178 4.350 -0.002 0.000 0.193 108 E C 2.232 178.818 176.600 -0.023 0.000 0.989 108 E CA 2.156 58.533 56.400 -0.038 0.000 0.800 108 E CB -0.425 29.254 29.700 -0.035 0.000 0.746 108 E HN 0.587 nan 8.360 nan 0.000 0.452 109 T N 0.507 115.053 114.554 -0.013 0.000 2.708 109 T HA -0.091 4.258 4.350 -0.002 0.000 0.266 109 T C 1.777 176.496 174.700 0.031 0.000 1.037 109 T CA 1.428 63.532 62.100 0.007 0.000 1.146 109 T CB -0.793 68.077 68.868 0.004 0.000 0.865 109 T HN 0.488 nan 8.240 nan 0.000 0.435 110 G N 1.375 110.189 108.800 0.023 0.000 2.514 110 G HA2 -0.226 3.733 3.960 -0.002 0.000 0.217 110 G HA3 -0.226 3.733 3.960 -0.002 0.000 0.217 110 G C 1.711 176.665 174.900 0.091 0.000 1.198 110 G CA 1.249 46.389 45.100 0.067 0.000 0.780 110 G HN 0.441 nan 8.290 nan 0.000 0.565 111 V N 1.744 121.604 119.914 -0.090 0.000 2.343 111 V HA -0.135 3.984 4.120 -0.002 0.000 0.247 111 V C 3.349 179.444 176.094 0.001 0.000 1.051 111 V CA 1.966 64.134 62.300 -0.221 0.000 1.036 111 V CB -1.061 30.611 31.823 -0.251 0.000 0.654 111 V HN 0.504 nan 8.190 nan 0.000 0.451 112 A N 0.735 123.572 122.820 0.029 0.000 2.032 112 A HA -0.138 4.181 4.320 -0.002 0.000 0.221 112 A C 2.280 179.928 177.584 0.106 0.000 1.165 112 A CA 1.842 53.910 52.037 0.052 0.000 0.645 112 A CB -1.022 17.995 19.000 0.028 0.000 0.807 112 A HN 0.583 nan 8.150 nan 0.000 0.453 113 G N -2.143 106.762 108.800 0.175 0.000 2.679 113 G HA2 0.108 4.067 3.960 -0.002 0.000 0.212 113 G HA3 0.108 4.067 3.960 -0.002 0.000 0.212 113 G C 0.329 175.324 174.900 0.157 0.000 1.137 113 G CA -0.006 45.189 45.100 0.158 0.000 0.787 113 G HN 0.363 nan 8.290 nan 0.000 0.534 114 F N 2.272 122.200 119.950 -0.035 0.000 2.733 114 F HA 0.243 4.768 4.527 -0.003 0.000 0.344 114 F C 1.964 177.741 175.800 -0.037 0.000 1.179 114 F CA -0.603 57.375 58.000 -0.036 0.000 1.316 114 F CB -0.486 38.477 39.000 -0.061 0.000 1.577 114 F HN -0.075 nan 8.300 nan 0.000 0.591 115 T N -0.462 114.136 114.554 0.072 0.000 2.592 115 T HA -0.285 4.064 4.350 -0.002 0.000 0.267 115 T C 2.051 176.764 174.700 0.021 0.000 1.060 115 T CA 1.979 64.101 62.100 0.036 0.000 1.167 115 T CB -0.099 68.773 68.868 0.007 0.000 0.863 115 T HN 0.376 nan 8.240 nan 0.000 0.431 116 N N 1.629 120.331 118.700 0.004 0.000 2.084 116 N HA -0.033 4.706 4.740 -0.002 0.000 0.190 116 N C 2.209 177.717 175.510 -0.003 0.000 1.030 116 N CA 1.399 54.444 53.050 -0.008 0.000 0.849 116 N CB -0.621 37.853 38.487 -0.021 0.000 1.012 116 N HN 0.465 nan 8.380 nan 0.000 0.423 117 A N 1.518 124.353 122.820 0.025 0.000 1.969 117 A HA -0.016 4.303 4.320 -0.002 0.000 0.218 117 A C 2.428 179.993 177.584 -0.032 0.000 1.169 117 A CA 0.745 52.790 52.037 0.014 0.000 0.635 117 A CB -0.655 18.394 19.000 0.082 0.000 0.810 117 A HN 0.177 nan 8.150 nan 0.000 0.445 118 L N -0.671 120.550 121.223 -0.004 0.000 2.046 118 L HA -0.197 4.142 4.340 -0.002 0.000 0.208 118 L C 2.807 179.657 176.870 -0.033 0.000 1.077 118 L CA 1.851 56.676 54.840 -0.025 0.000 0.747 118 L CB -0.501 41.563 42.059 0.008 0.000 0.896 118 L HN 0.535 nan 8.230 nan 0.000 0.432 119 R N 0.437 120.921 120.500 -0.027 0.000 2.092 119 R HA -0.143 4.196 4.340 -0.002 0.000 0.231 119 R C 2.172 178.432 176.300 -0.067 0.000 1.119 119 R CA 1.361 57.438 56.100 -0.039 0.000 0.970 119 R CB -0.200 30.081 30.300 -0.031 0.000 0.864 119 R HN 0.295 nan 8.270 nan 0.000 0.440 120 M N 0.678 120.235 119.600 -0.071 0.000 2.175 120 M HA -0.094 4.385 4.480 -0.002 0.000 0.264 120 M C 2.191 178.401 176.300 -0.150 0.000 1.063 120 M CA 1.418 56.655 55.300 -0.105 0.000 1.119 120 M CB -0.050 32.504 32.600 -0.077 0.000 1.377 120 M HN 0.169 nan 8.290 nan 0.000 0.415 121 L N -0.545 120.617 121.223 -0.103 0.000 2.083 121 L HA -0.230 4.109 4.340 -0.002 0.000 0.209 121 L C 2.569 179.384 176.870 -0.091 0.000 1.083 121 L CA 1.269 56.077 54.840 -0.054 0.000 0.752 121 L CB -0.601 41.423 42.059 -0.058 0.000 0.899 121 L HN 0.391 nan 8.230 nan 0.000 0.433 122 Q N -0.228 119.526 119.800 -0.077 0.000 2.124 122 Q HA -0.231 4.108 4.340 -0.002 0.000 0.202 122 Q C 1.958 177.879 176.000 -0.131 0.000 0.977 122 Q CA 1.340 57.105 55.803 -0.063 0.000 0.850 122 Q CB 0.047 28.765 28.738 -0.034 0.000 0.901 122 Q HN 0.607 nan 8.270 nan 0.000 0.429 123 Q N -0.015 119.673 119.800 -0.187 0.000 2.444 123 Q HA 0.001 4.340 4.340 -0.002 0.000 0.206 123 Q C -0.329 175.439 176.000 -0.387 0.000 0.948 123 Q CA 0.183 55.852 55.803 -0.223 0.000 0.946 123 Q CB 0.336 28.967 28.738 -0.178 0.000 1.027 123 Q HN 0.148 nan 8.270 nan 0.000 0.513 124 K N 0.285 120.288 120.400 -0.662 0.000 3.167 124 K HA -0.187 4.132 4.320 -0.002 0.000 0.272 124 K C -0.678 175.105 176.600 -1.362 0.000 1.137 124 K CA 0.469 55.911 56.287 -1.407 0.000 0.800 124 K CB -1.340 30.651 32.500 -0.849 0.000 1.253 124 K HN 0.247 nan 8.250 nan 0.000 0.497 125 R N 0.375 120.372 120.500 -0.838 0.000 3.171 125 R HA 0.114 4.453 4.340 -0.002 0.000 0.241 125 R C 0.797 176.943 176.300 -0.256 0.000 1.421 125 R CA -0.347 55.477 56.100 -0.460 0.000 1.444 125 R CB -0.151 30.001 30.300 -0.247 0.000 1.247 125 R HN 0.269 nan 8.270 nan 0.000 0.636 126 W N 0.857 122.156 121.300 -0.001 0.000 2.315 126 W HA -0.223 4.436 4.660 -0.000 0.000 0.323 126 W C 1.314 177.845 176.519 0.019 0.000 1.233 126 W CA 0.564 57.918 57.345 0.015 0.000 1.267 126 W CB -0.144 29.334 29.460 0.030 0.000 1.160 126 W HN 0.378 nan 8.180 nan 0.000 0.474 127 D N 0.301 120.836 120.400 0.225 0.000 2.104 127 D HA -0.185 4.454 4.640 -0.002 0.000 0.194 127 D C 1.839 178.187 176.300 0.081 0.000 0.994 127 D CA 1.913 55.991 54.000 0.130 0.000 0.830 127 D CB -0.607 40.246 40.800 0.089 0.000 0.959 127 D HN 0.333 nan 8.370 nan 0.000 0.452 128 E N 0.619 120.844 120.200 0.042 0.000 2.077 128 E HA -0.107 4.242 4.350 -0.002 0.000 0.193 128 E C 2.107 178.722 176.600 0.024 0.000 0.989 128 E CA 1.104 57.512 56.400 0.014 0.000 0.800 128 E CB -0.160 29.529 29.700 -0.019 0.000 0.746 128 E HN 0.232 nan 8.360 nan 0.000 0.452 129 A N 1.625 124.467 122.820 0.036 0.000 1.933 129 A HA -0.052 4.267 4.320 -0.002 0.000 0.218 129 A C 2.421 180.047 177.584 0.070 0.000 1.175 129 A CA 1.539 53.595 52.037 0.033 0.000 0.628 129 A CB -0.620 18.394 19.000 0.023 0.000 0.814 129 A HN 0.289 nan 8.150 nan 0.000 0.444 130 A N -0.729 122.157 122.820 0.110 0.000 1.930 130 A HA 0.033 4.352 4.320 -0.002 0.000 0.217 130 A C 2.212 179.837 177.584 0.069 0.000 1.175 130 A CA 1.642 53.757 52.037 0.131 0.000 0.627 130 A CB -0.781 18.308 19.000 0.150 0.000 0.815 130 A HN 0.346 nan 8.150 nan 0.000 0.443 131 V N 1.035 120.971 119.914 0.038 0.000 2.358 131 V HA -0.234 3.885 4.120 -0.002 0.000 0.246 131 V C 2.494 178.578 176.094 -0.016 0.000 1.047 131 V CA 2.095 64.390 62.300 -0.009 0.000 1.035 131 V CB -0.780 31.040 31.823 -0.005 0.000 0.658 131 V HN 0.752 nan 8.190 nan 0.000 0.452 132 N N 0.157 118.865 118.700 0.014 0.000 2.188 132 N HA -0.115 4.624 4.740 -0.002 0.000 0.184 132 N C 1.856 177.408 175.510 0.069 0.000 1.018 132 N CA 1.274 54.335 53.050 0.018 0.000 0.858 132 N CB -0.061 38.439 38.487 0.020 0.000 0.989 132 N HN 0.432 nan 8.380 nan 0.000 0.426 133 L N 0.744 122.049 121.223 0.138 0.000 2.191 133 L HA -0.094 4.245 4.340 -0.002 0.000 0.212 133 L C 2.461 179.498 176.870 0.278 0.000 1.103 133 L CA 0.976 56.007 54.840 0.319 0.000 0.769 133 L CB -0.316 41.991 42.059 0.413 0.000 0.908 133 L HN 0.174 nan 8.230 nan 0.000 0.438 134 A N -0.475 122.331 122.820 -0.024 0.000 2.066 134 A HA -0.082 4.237 4.320 -0.002 0.000 0.218 134 A C 1.278 178.690 177.584 -0.286 0.000 1.157 134 A CA 0.643 52.396 52.037 -0.473 0.000 0.670 134 A CB -0.177 18.292 19.000 -0.885 0.000 0.804 134 A HN 0.250 nan 8.150 nan 0.000 0.453 135 K N 1.933 122.285 120.400 -0.081 0.000 2.278 135 K HA 0.235 4.554 4.320 -0.002 0.000 0.237 135 K C -0.594 176.032 176.600 0.042 0.000 1.229 135 K CA 0.278 56.553 56.287 -0.021 0.000 1.155 135 K CB -0.268 32.213 32.500 -0.033 0.000 1.590 135 K HN 0.516 nan 8.250 nan 0.000 0.290 136 S N -0.936 114.851 115.700 0.146 0.000 2.596 136 S HA 0.276 4.745 4.470 -0.002 0.000 0.270 136 S C 0.584 175.342 174.600 0.263 0.000 1.155 136 S CA -1.163 57.149 58.200 0.187 0.000 0.827 136 S CB 2.033 65.453 63.200 0.366 0.000 1.130 136 S HN 0.508 nan 8.310 nan 0.000 0.467 137 R N -0.264 120.375 120.500 0.232 0.000 2.096 137 R HA -0.114 4.225 4.340 -0.002 0.000 0.235 137 R C 1.876 178.359 176.300 0.306 0.000 1.127 137 R CA 1.972 58.205 56.100 0.222 0.000 0.968 137 R CB -0.504 29.902 30.300 0.177 0.000 0.861 137 R HN 0.785 nan 8.270 nan 0.000 0.440 138 W N 0.681 122.114 121.300 0.221 0.000 2.317 138 W HA -0.313 4.347 4.660 -0.000 0.000 0.318 138 W C 1.878 178.529 176.519 0.220 0.000 1.227 138 W CA 1.970 59.457 57.345 0.236 0.000 1.269 138 W CB -0.929 28.737 29.460 0.343 0.000 1.155 138 W HN 0.204 nan 8.180 nan 0.000 0.484 139 Y N 1.566 121.870 120.300 0.007 0.000 2.200 139 Y HA -0.209 4.340 4.550 -0.001 0.000 0.290 139 Y C 2.149 177.962 175.900 -0.144 0.000 1.137 139 Y CA 2.683 60.618 58.100 -0.276 0.000 1.163 139 Y CB -0.974 37.445 38.460 -0.068 0.000 0.988 139 Y HN 0.035 nan 8.280 nan 0.000 0.518 140 N N -0.630 118.128 118.700 0.097 0.000 2.188 140 N HA -0.171 4.568 4.740 -0.002 0.000 0.184 140 N C 1.660 177.123 175.510 -0.078 0.000 1.018 140 N CA 1.368 54.418 53.050 0.000 0.000 0.858 140 N CB -0.068 38.477 38.487 0.097 0.000 0.989 140 N HN 0.363 nan 8.380 nan 0.000 0.426 141 Q N -0.451 119.328 119.800 -0.035 0.000 2.163 141 Q HA 0.045 4.384 4.340 -0.002 0.000 0.198 141 Q C 0.433 176.375 176.000 -0.097 0.000 0.954 141 Q CA 1.065 56.846 55.803 -0.036 0.000 0.851 141 Q CB 0.070 28.831 28.738 0.039 0.000 0.928 141 Q HN 0.429 nan 8.270 nan 0.000 0.459 142 T N -1.595 112.851 114.554 -0.181 0.000 3.504 142 T HA 0.281 4.630 4.350 -0.002 0.000 0.286 142 T C -2.311 172.150 174.700 -0.398 0.000 1.530 142 T CA -1.544 60.428 62.100 -0.213 0.000 1.652 142 T CB 1.258 70.057 68.868 -0.116 0.000 0.895 142 T HN -0.104 nan 8.240 nan 0.000 0.674 143 P HA -0.098 nan 4.420 nan 0.000 0.216 143 P C 1.217 178.241 177.300 -0.460 0.000 1.150 143 P CA 1.091 63.777 63.100 -0.691 0.000 0.837 143 P CB 0.214 31.544 31.700 -0.617 0.000 0.786 144 N N -0.349 118.181 118.700 -0.284 0.000 2.171 144 N HA -0.113 4.626 4.740 -0.002 0.000 0.184 144 N C 2.006 177.412 175.510 -0.172 0.000 1.021 144 N CA 0.858 53.792 53.050 -0.193 0.000 0.854 144 N CB -0.654 37.751 38.487 -0.137 0.000 0.994 144 N HN 0.197 nan 8.380 nan 0.000 0.426 145 R N 0.939 121.343 120.500 -0.160 0.000 2.062 145 R HA 0.049 4.388 4.340 -0.002 0.000 0.229 145 R C 1.997 178.232 176.300 -0.109 0.000 1.128 145 R CA 1.239 57.290 56.100 -0.081 0.000 0.960 145 R CB -0.231 30.074 30.300 0.008 0.000 0.855 145 R HN 0.121 nan 8.270 nan 0.000 0.432 146 A N 1.602 124.200 122.820 -0.370 0.000 1.940 146 A HA -0.194 4.125 4.320 -0.002 0.000 0.219 146 A C 2.013 179.492 177.584 -0.174 0.000 1.176 146 A CA 1.701 53.344 52.037 -0.657 0.000 0.631 146 A CB -0.381 17.885 19.000 -1.224 0.000 0.814 146 A HN 0.375 nan 8.150 nan 0.000 0.446 147 K N -0.736 119.599 120.400 -0.110 0.000 2.057 147 K HA -0.133 4.186 4.320 -0.002 0.000 0.207 147 K C 2.336 178.944 176.600 0.013 0.000 1.049 147 K CA 1.396 57.698 56.287 0.025 0.000 0.931 147 K CB -0.206 32.283 32.500 -0.018 0.000 0.714 147 K HN 0.418 nan 8.250 nan 0.000 0.440 148 R N 0.508 120.976 120.500 -0.054 0.000 2.073 148 R HA -0.113 4.226 4.340 -0.002 0.000 0.234 148 R C 2.362 178.710 176.300 0.081 0.000 1.134 148 R CA 1.440 57.474 56.100 -0.110 0.000 0.952 148 R CB -0.527 29.560 30.300 -0.355 0.000 0.850 148 R HN 0.020 nan 8.270 nan 0.000 0.433 149 V N 1.326 121.350 119.914 0.184 0.000 2.343 149 V HA -0.224 3.895 4.120 -0.002 0.000 0.247 149 V C 2.275 178.493 176.094 0.206 0.000 1.051 149 V CA 1.661 64.096 62.300 0.224 0.000 1.036 149 V CB -0.392 31.672 31.823 0.402 0.000 0.654 149 V HN 0.271 nan 8.190 nan 0.000 0.451 150 I N 0.060 120.819 120.570 0.316 0.000 2.286 150 I HA -0.228 3.941 4.170 -0.002 0.000 0.248 150 I C 2.490 178.741 176.117 0.224 0.000 1.115 150 I CA 1.736 63.252 61.300 0.360 0.000 1.392 150 I CB -0.479 37.709 38.000 0.314 0.000 1.065 150 I HN 0.308 nan 8.210 nan 0.000 0.418 151 T N -0.302 114.325 114.554 0.121 0.000 2.867 151 T HA -0.133 4.216 4.350 -0.002 0.000 0.268 151 T C 1.876 176.581 174.700 0.009 0.000 1.057 151 T CA 1.786 63.922 62.100 0.061 0.000 1.136 151 T CB -0.250 68.635 68.868 0.028 0.000 0.874 151 T HN 0.364 nan 8.240 nan 0.000 0.466 152 T N 1.614 116.157 114.554 -0.018 0.000 2.788 152 T HA -0.015 4.334 4.350 -0.002 0.000 0.268 152 T C 1.489 176.044 174.700 -0.242 0.000 1.044 152 T CA 0.927 62.925 62.100 -0.170 0.000 1.139 152 T CB -0.393 68.351 68.868 -0.207 0.000 0.867 152 T HN 0.272 nan 8.240 nan 0.000 0.454 153 F N 1.178 121.075 119.950 -0.089 0.000 2.206 153 F HA 0.162 4.688 4.527 -0.001 0.000 0.298 153 F C 2.561 178.230 175.800 -0.218 0.000 1.090 153 F CA 0.457 58.375 58.000 -0.137 0.000 1.323 153 F CB -0.360 38.661 39.000 0.035 0.000 1.028 153 F HN -0.041 nan 8.300 nan 0.000 0.492 154 R N -0.168 120.390 120.500 0.097 0.000 2.073 154 R HA -0.151 4.188 4.340 -0.002 0.000 0.234 154 R C 2.336 178.551 176.300 -0.142 0.000 1.134 154 R CA 2.148 58.279 56.100 0.052 0.000 0.952 154 R CB -0.531 29.825 30.300 0.094 0.000 0.850 154 R HN 0.410 nan 8.270 nan 0.000 0.433 155 T N -4.057 110.401 114.554 -0.161 0.000 3.009 155 T HA 0.114 4.463 4.350 -0.002 0.000 0.258 155 T C 1.371 175.895 174.700 -0.294 0.000 1.063 155 T CA 0.884 62.873 62.100 -0.186 0.000 1.139 155 T CB 0.374 69.180 68.868 -0.103 0.000 0.890 155 T HN 0.426 nan 8.240 nan 0.000 0.471 156 G N 1.531 110.102 108.800 -0.382 0.000 2.143 156 G HA2 -0.209 3.750 3.960 -0.002 0.000 0.248 156 G HA3 -0.209 3.750 3.960 -0.002 0.000 0.248 156 G C 0.268 174.936 174.900 -0.387 0.000 0.991 156 G CA 0.860 45.702 45.100 -0.431 0.000 0.689 156 G HN 1.286 nan 8.290 nan 0.000 0.522 157 T N -4.463 109.890 114.554 -0.335 0.000 2.888 157 T HA 0.584 4.933 4.350 -0.002 0.000 0.288 157 T C 0.341 174.868 174.700 -0.288 0.000 1.063 157 T CA -0.512 61.419 62.100 -0.283 0.000 1.010 157 T CB 1.388 70.197 68.868 -0.098 0.000 1.214 157 T HN 0.306 nan 8.240 nan 0.000 0.533 158 W N 0.330 121.631 121.300 0.002 0.000 3.400 158 W HA 0.253 4.912 4.660 -0.001 0.000 0.347 158 W C 0.854 177.442 176.519 0.115 0.000 1.218 158 W CA -0.591 56.791 57.345 0.060 0.000 1.837 158 W CB 0.060 29.532 29.460 0.019 0.000 1.067 158 W HN 0.734 nan 8.180 nan 0.000 0.701 159 D N 0.846 121.384 120.400 0.230 0.000 2.158 159 D HA -0.211 4.428 4.640 -0.002 0.000 0.197 159 D C 2.242 178.618 176.300 0.125 0.000 0.995 159 D CA 1.692 55.785 54.000 0.155 0.000 0.846 159 D CB -0.526 40.318 40.800 0.074 0.000 0.941 159 D HN 0.185 nan 8.370 nan 0.000 0.456 160 A N -0.583 122.301 122.820 0.106 0.000 2.125 160 A HA -0.156 4.163 4.320 -0.002 0.000 0.219 160 A C 1.306 178.769 177.584 -0.202 0.000 1.156 160 A CA 0.899 52.894 52.037 -0.070 0.000 0.671 160 A CB -0.568 18.351 19.000 -0.134 0.000 0.794 160 A HN 0.292 nan 8.150 nan 0.000 0.459 161 Y N -0.574 119.789 120.300 0.104 0.000 2.467 161 Y HA 0.253 4.802 4.550 -0.002 0.000 0.250 161 Y C 1.055 176.985 175.900 0.050 0.000 1.155 161 Y CA -0.089 58.062 58.100 0.085 0.000 1.249 161 Y CB 0.320 38.856 38.460 0.127 0.000 1.146 161 Y HN 0.120 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.506 120.400 0.176 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.002 0.000 0.191 162 K CA 0.000 56.351 56.287 0.107 0.000 0.838 162 K CB 0.000 32.563 32.500 0.104 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543