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 128l_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNTNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPTYDS LDAVRRAALI 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 0.000 175.734 176.300 -0.944 0.000 1.140 1 M CA 0.000 54.771 55.300 -0.882 0.000 0.988 1 M CB 0.000 31.704 32.600 -1.493 0.000 1.302 2 N N 2.360 120.622 118.700 -0.731 0.000 2.972 2 N HA 0.519 5.259 4.740 -0.001 0.000 0.262 2 N C -0.002 175.332 175.510 -0.293 0.000 1.478 2 N CA -0.796 52.028 53.050 -0.377 0.000 0.841 2 N CB 0.378 38.815 38.487 -0.084 0.000 1.512 2 N HN 0.593 nan 8.380 nan 0.000 0.548 3 I N -0.331 120.183 120.570 -0.094 0.000 2.194 3 I HA -0.108 4.061 4.170 -0.001 0.000 0.246 3 I C 1.128 177.099 176.117 -0.243 0.000 1.093 3 I CA 1.553 62.749 61.300 -0.173 0.000 1.355 3 I CB -0.471 37.395 38.000 -0.224 0.000 1.046 3 I HN 0.612 nan 8.210 nan 0.000 0.413 4 F N 0.821 120.689 119.950 -0.137 0.000 2.113 4 F HA -0.156 4.371 4.527 -0.001 0.000 0.297 4 F C 2.512 178.336 175.800 0.041 0.000 1.103 4 F CA 1.813 59.774 58.000 -0.065 0.000 1.248 4 F CB -0.724 38.208 39.000 -0.114 0.000 0.999 4 F HN 0.102 nan 8.300 nan 0.000 0.475 5 E N -0.189 120.062 120.200 0.085 0.000 2.106 5 E HA -0.231 4.118 4.350 -0.001 0.000 0.192 5 E C 2.195 178.735 176.600 -0.099 0.000 0.984 5 E CA 1.089 57.476 56.400 -0.022 0.000 0.806 5 E CB -0.247 29.369 29.700 -0.141 0.000 0.750 5 E HN 0.418 nan 8.360 nan 0.000 0.458 6 M N 0.684 120.143 119.600 -0.234 0.000 2.067 6 M HA -0.184 4.295 4.480 -0.001 0.000 0.260 6 M C 2.119 178.333 176.300 -0.144 0.000 1.069 6 M CA 1.524 56.605 55.300 -0.365 0.000 1.117 6 M CB 0.003 32.339 32.600 -0.439 0.000 1.334 6 M HN 0.137 nan 8.290 nan 0.000 0.407 7 L N -0.302 120.862 121.223 -0.098 0.000 2.141 7 L HA -0.193 4.146 4.340 -0.001 0.000 0.209 7 L C 2.577 179.403 176.870 -0.074 0.000 1.094 7 L CA 1.020 55.801 54.840 -0.098 0.000 0.763 7 L CB -0.529 41.410 42.059 -0.201 0.000 0.908 7 L HN 0.341 nan 8.230 nan 0.000 0.437 8 R N 0.607 121.101 120.500 -0.010 0.000 2.148 8 R HA -0.101 4.238 4.340 -0.001 0.000 0.227 8 R C 1.954 178.230 176.300 -0.039 0.000 1.103 8 R CA 1.386 57.432 56.100 -0.090 0.000 0.983 8 R CB -0.344 29.946 30.300 -0.017 0.000 0.874 8 R HN 0.266 nan 8.270 nan 0.000 0.451 9 I N 0.318 120.902 120.570 0.023 0.000 2.233 9 I HA -0.193 3.976 4.170 -0.001 0.000 0.243 9 I C 1.378 177.547 176.117 0.087 0.000 1.093 9 I CA 1.363 62.709 61.300 0.076 0.000 1.380 9 I CB -0.184 37.923 38.000 0.180 0.000 1.067 9 I HN 0.164 nan 8.210 nan 0.000 0.413 10 D N 0.400 120.873 120.400 0.122 0.000 2.178 10 D HA -0.134 4.505 4.640 -0.001 0.000 0.202 10 D C 2.059 178.404 176.300 0.076 0.000 0.974 10 D CA 1.092 55.165 54.000 0.121 0.000 0.841 10 D CB -0.007 40.898 40.800 0.174 0.000 0.953 10 D HN 0.337 nan 8.370 nan 0.000 0.478 11 E N -0.091 120.131 120.200 0.037 0.000 2.251 11 E HA 0.215 4.564 4.350 -0.001 0.000 0.194 11 E C 1.409 178.012 176.600 0.005 0.000 0.964 11 E CA 0.569 57.000 56.400 0.053 0.000 0.868 11 E CB 0.591 30.320 29.700 0.049 0.000 0.828 11 E HN 0.190 nan 8.360 nan 0.000 0.481 12 G N 1.526 110.297 108.800 -0.048 0.000 2.741 12 G HA2 -0.204 3.755 3.960 -0.001 0.000 0.222 12 G HA3 -0.204 3.755 3.960 -0.001 0.000 0.222 12 G C -1.016 173.823 174.900 -0.100 0.000 1.364 12 G CA -0.117 44.938 45.100 -0.075 0.000 0.866 12 G HN 0.176 nan 8.290 nan 0.000 0.555 13 L N 0.046 121.206 121.223 -0.104 0.000 2.439 13 L HA 0.864 5.203 4.340 -0.001 0.000 0.270 13 L C -0.154 176.662 176.870 -0.089 0.000 0.972 13 L CA -0.812 53.977 54.840 -0.084 0.000 0.836 13 L CB 1.684 43.699 42.059 -0.073 0.000 1.255 13 L HN 0.814 nan 8.230 nan 0.000 0.404 14 R N 5.561 126.028 120.500 -0.055 0.000 2.575 14 R HA 0.514 4.853 4.340 -0.001 0.000 0.293 14 R C -0.091 176.251 176.300 0.070 0.000 0.983 14 R CA -0.704 55.364 56.100 -0.052 0.000 0.887 14 R CB 1.921 32.063 30.300 -0.263 0.000 1.184 14 R HN 0.697 nan 8.270 nan 0.000 0.445 15 L N 1.408 122.661 121.223 0.050 0.000 2.607 15 L HA 0.221 4.560 4.340 -0.001 0.000 0.228 15 L C 0.278 177.198 176.870 0.083 0.000 1.123 15 L CA 0.203 55.081 54.840 0.064 0.000 0.890 15 L CB -0.116 41.964 42.059 0.034 0.000 1.103 15 L HN 0.349 nan 8.230 nan 0.000 0.468 16 K N 0.769 121.239 120.400 0.116 0.000 2.375 16 K HA 0.447 4.766 4.320 -0.001 0.000 0.249 16 K C -0.407 176.317 176.600 0.206 0.000 0.942 16 K CA -0.557 55.803 56.287 0.121 0.000 0.806 16 K CB 1.468 34.021 32.500 0.088 0.000 1.227 16 K HN -0.105 nan 8.250 nan 0.000 0.430 17 I N 5.283 125.941 120.570 0.146 0.000 2.826 17 I HA -0.038 4.131 4.170 -0.001 0.000 0.295 17 I C -0.180 176.093 176.117 0.261 0.000 1.213 17 I CA 0.654 62.042 61.300 0.147 0.000 1.436 17 I CB -0.229 37.788 38.000 0.029 0.000 1.348 17 I HN 0.654 nan 8.210 nan 0.000 0.570 18 Y N 4.645 125.044 120.300 0.166 0.000 2.677 18 Y HA 0.662 5.211 4.550 -0.001 0.000 0.334 18 Y C -1.196 174.811 175.900 0.178 0.000 1.154 18 Y CA -1.641 56.552 58.100 0.154 0.000 1.070 18 Y CB 0.934 39.448 38.460 0.089 0.000 1.294 18 Y HN 0.258 nan 8.280 nan 0.000 0.475 19 K N 1.973 122.472 120.400 0.165 0.000 2.159 19 K HA 0.239 4.559 4.320 -0.001 0.000 0.266 19 K C -0.905 175.735 176.600 0.066 0.000 0.975 19 K CA -0.864 55.402 56.287 -0.034 0.000 0.865 19 K CB 1.320 33.756 32.500 -0.107 0.000 1.087 19 K HN 0.850 nan 8.250 nan 0.000 0.446 20 D N 0.412 120.781 120.400 -0.052 0.000 2.398 20 D HA -0.076 4.563 4.640 -0.001 0.000 0.264 20 D C 1.137 177.445 176.300 0.014 0.000 1.263 20 D CA -0.153 53.885 54.000 0.062 0.000 1.037 20 D CB 0.023 40.857 40.800 0.057 0.000 1.101 20 D HN 0.571 nan 8.370 nan 0.000 0.551 21 T N -3.083 111.491 114.554 0.032 0.000 2.962 21 T HA -0.111 4.238 4.350 -0.001 0.000 0.270 21 T C 1.079 175.725 174.700 -0.091 0.000 1.088 21 T CA 0.822 62.916 62.100 -0.010 0.000 1.127 21 T CB -0.206 68.674 68.868 0.020 0.000 0.883 21 T HN 0.350 nan 8.240 nan 0.000 0.493 22 E N 0.903 120.994 120.200 -0.182 0.000 2.474 22 E HA 0.235 4.585 4.350 -0.001 0.000 0.194 22 E C 1.668 177.893 176.600 -0.624 0.000 1.041 22 E CA 0.609 56.777 56.400 -0.387 0.000 0.874 22 E CB 0.037 29.451 29.700 -0.477 0.000 0.914 22 E HN 0.750 nan 8.360 nan 0.000 0.498 23 G N 0.987 109.511 108.800 -0.460 0.000 2.141 23 G HA2 -0.256 3.703 3.960 -0.001 0.000 0.231 23 G HA3 -0.256 3.703 3.960 -0.001 0.000 0.231 23 G C -0.280 174.334 174.900 -0.477 0.000 0.984 23 G CA -0.040 44.809 45.100 -0.418 0.000 0.660 23 G HN 0.127 nan 8.290 nan 0.000 0.525 24 Y N -0.350 119.842 120.300 -0.180 0.000 2.320 24 Y HA 0.634 5.184 4.550 -0.001 0.000 0.324 24 Y C 0.751 176.505 175.900 -0.244 0.000 1.190 24 Y CA -2.024 55.943 58.100 -0.222 0.000 1.215 24 Y CB 0.413 38.803 38.460 -0.118 0.000 1.221 24 Y HN 0.147 nan 8.280 nan 0.000 0.486 25 Y N 1.361 121.708 120.300 0.079 0.000 2.650 25 Y HA 0.216 4.765 4.550 -0.001 0.000 0.331 25 Y C 0.601 176.418 175.900 -0.138 0.000 1.165 25 Y CA 0.099 58.167 58.100 -0.053 0.000 1.473 25 Y CB -0.164 38.285 38.460 -0.018 0.000 1.224 25 Y HN 0.500 nan 8.280 nan 0.000 0.533 26 T N 4.741 119.189 114.554 -0.177 0.000 2.883 26 T HA 0.732 5.081 4.350 -0.001 0.000 0.296 26 T C -1.107 173.395 174.700 -0.330 0.000 1.117 26 T CA -0.733 61.160 62.100 -0.345 0.000 1.006 26 T CB 2.137 70.617 68.868 -0.647 0.000 1.191 26 T HN 0.503 nan 8.240 nan 0.000 0.508 27 I N -0.354 120.205 120.570 -0.019 0.000 3.102 27 I HA 0.587 4.756 4.170 -0.001 0.000 0.310 27 I C 0.608 176.911 176.117 0.309 0.000 1.246 27 I CA 0.263 61.685 61.300 0.202 0.000 0.979 27 I CB 1.624 39.715 38.000 0.153 0.000 1.267 27 I HN 0.901 nan 8.210 nan 0.000 0.451 28 G N 4.679 113.651 108.800 0.287 0.000 2.556 28 G HA2 -0.288 3.672 3.960 -0.001 0.000 0.283 28 G HA3 -0.288 3.672 3.960 -0.001 0.000 0.283 28 G C -0.050 174.945 174.900 0.159 0.000 1.177 28 G CA 0.359 45.568 45.100 0.180 0.000 0.978 28 G HN 0.729 nan 8.290 nan 0.000 0.554 29 I N 2.773 123.392 120.570 0.082 0.000 2.325 29 I HA 0.471 4.640 4.170 -0.001 0.000 0.285 29 I C 1.435 177.673 176.117 0.202 0.000 1.128 29 I CA 0.871 62.135 61.300 -0.061 0.000 1.261 29 I CB 0.123 37.734 38.000 -0.648 0.000 1.529 29 I HN 1.781 nan 8.210 nan 0.000 0.557 30 G N 2.475 111.463 108.800 0.313 0.000 2.198 30 G HA2 -0.348 3.611 3.960 -0.001 0.000 0.260 30 G HA3 -0.348 3.611 3.960 -0.001 0.000 0.260 30 G C 0.179 175.242 174.900 0.273 0.000 1.025 30 G CA -0.041 45.289 45.100 0.384 0.000 0.769 30 G HN 0.719 nan 8.290 nan 0.000 0.507 31 H N -0.250 118.918 119.070 0.163 0.000 3.004 31 H HA 0.510 5.066 4.556 -0.001 0.000 0.267 31 H C 0.743 176.072 175.328 0.001 0.000 1.165 31 H CA -0.748 55.339 56.048 0.065 0.000 1.450 31 H CB 0.294 30.113 29.762 0.095 0.000 1.488 31 H HN 0.381 nan 8.280 nan 0.000 0.478 32 L N 5.609 126.586 121.223 -0.410 0.000 2.513 32 L HA 0.030 4.369 4.340 -0.001 0.000 0.272 32 L C -0.092 176.594 176.870 -0.305 0.000 1.187 32 L CA 0.522 55.196 54.840 -0.278 0.000 0.895 32 L CB 0.239 42.167 42.059 -0.219 0.000 1.147 32 L HN 0.844 nan 8.230 nan 0.000 0.483 33 L N 3.045 124.207 121.223 -0.102 0.000 2.189 33 L HA 0.243 4.583 4.340 -0.001 0.000 0.199 33 L C 0.846 177.695 176.870 -0.034 0.000 1.074 33 L CA 0.799 55.627 54.840 -0.020 0.000 0.783 33 L CB -0.094 41.998 42.059 0.057 0.000 0.955 33 L HN 0.785 nan 8.230 nan 0.000 0.460 34 T N -1.823 112.720 114.554 -0.018 0.000 2.886 34 T HA 0.220 4.569 4.350 -0.001 0.000 0.330 34 T C -0.346 174.292 174.700 -0.104 0.000 1.488 34 T CA -0.665 61.408 62.100 -0.045 0.000 1.054 34 T CB 1.548 70.430 68.868 0.024 0.000 1.348 34 T HN 0.007 nan 8.240 nan 0.000 0.489 35 K N 1.173 121.422 120.400 -0.252 0.000 2.393 35 K HA 0.176 4.495 4.320 -0.001 0.000 0.193 35 K C 0.965 177.505 176.600 -0.100 0.000 1.026 35 K CA -0.084 55.901 56.287 -0.502 0.000 1.064 35 K CB 0.343 32.413 32.500 -0.717 0.000 0.833 35 K HN 0.465 nan 8.250 nan 0.000 0.521 36 S N 2.233 117.929 115.700 -0.007 0.000 2.562 36 S HA 0.089 4.558 4.470 -0.001 0.000 0.281 36 S C -1.832 172.866 174.600 0.163 0.000 1.333 36 S CA -1.282 56.960 58.200 0.069 0.000 1.052 36 S CB 0.727 63.963 63.200 0.060 0.000 0.884 36 S HN -0.061 nan 8.310 nan 0.000 0.506 37 P HA 0.086 nan 4.420 nan 0.000 0.242 37 P C -0.067 177.402 177.300 0.281 0.000 1.197 37 P CA 0.253 63.449 63.100 0.160 0.000 0.765 37 P CB -0.016 31.740 31.700 0.092 0.000 0.936 38 S N 0.349 116.194 115.700 0.243 0.000 2.452 38 S HA 0.198 4.667 4.470 -0.001 0.000 0.284 38 S C 0.986 175.637 174.600 0.085 0.000 1.171 38 S CA -0.689 57.611 58.200 0.167 0.000 1.064 38 S CB 0.192 63.434 63.200 0.071 0.000 0.967 38 S HN -0.107 nan 8.310 nan 0.000 0.484 39 L N 5.852 127.051 121.223 -0.040 0.000 2.275 39 L HA 0.054 4.394 4.340 -0.001 0.000 0.215 39 L C 1.722 178.433 176.870 -0.264 0.000 1.119 39 L CA 1.689 56.266 54.840 -0.439 0.000 0.790 39 L CB -0.499 41.375 42.059 -0.309 0.000 0.919 39 L HN 0.649 nan 8.230 nan 0.000 0.443 40 N N -0.147 118.486 118.700 -0.112 0.000 2.250 40 N HA -0.006 4.733 4.740 -0.001 0.000 0.181 40 N C 1.836 177.307 175.510 -0.066 0.000 1.017 40 N CA 1.233 54.236 53.050 -0.078 0.000 0.866 40 N CB -0.188 38.276 38.487 -0.037 0.000 0.985 40 N HN 0.470 nan 8.380 nan 0.000 0.429 41 A N 1.081 123.875 122.820 -0.043 0.000 1.972 41 A HA 0.022 4.342 4.320 -0.001 0.000 0.219 41 A C 2.328 179.888 177.584 -0.040 0.000 1.169 41 A CA 1.757 53.781 52.037 -0.022 0.000 0.635 41 A CB -0.571 18.435 19.000 0.010 0.000 0.810 41 A HN 0.304 nan 8.150 nan 0.000 0.446 42 A N -0.222 122.538 122.820 -0.100 0.000 1.898 42 A HA -0.128 4.192 4.320 -0.001 0.000 0.216 42 A C 2.108 179.628 177.584 -0.106 0.000 1.181 42 A CA 1.821 53.781 52.037 -0.129 0.000 0.620 42 A CB -0.382 18.393 19.000 -0.375 0.000 0.819 42 A HN 0.503 nan 8.150 nan 0.000 0.442 43 K N -0.489 119.835 120.400 -0.128 0.000 2.097 43 K HA -0.075 4.244 4.320 -0.001 0.000 0.205 43 K C 2.431 179.005 176.600 -0.043 0.000 1.050 43 K CA 1.223 57.462 56.287 -0.080 0.000 0.938 43 K CB -0.156 32.296 32.500 -0.079 0.000 0.718 43 K HN 0.441 nan 8.250 nan 0.000 0.442 44 S N 0.792 116.468 115.700 -0.039 0.000 2.368 44 S HA -0.146 4.323 4.470 -0.001 0.000 0.224 44 S C 1.753 176.347 174.600 -0.009 0.000 1.029 44 S CA 1.159 59.346 58.200 -0.021 0.000 0.988 44 S CB -0.090 63.099 63.200 -0.018 0.000 0.838 44 S HN 0.200 nan 8.310 nan 0.000 0.462 45 E N 0.886 121.083 120.200 -0.006 0.000 2.077 45 E HA -0.128 4.222 4.350 -0.001 0.000 0.193 45 E C 2.090 178.705 176.600 0.025 0.000 0.989 45 E CA 0.908 57.316 56.400 0.013 0.000 0.800 45 E CB -0.635 29.078 29.700 0.021 0.000 0.746 45 E HN 0.475 nan 8.360 nan 0.000 0.452 46 L N 1.863 123.096 121.223 0.017 0.000 2.046 46 L HA -0.177 4.162 4.340 -0.001 0.000 0.208 46 L C 1.555 178.428 176.870 0.006 0.000 1.077 46 L CA 1.923 56.775 54.840 0.020 0.000 0.747 46 L CB -0.438 41.628 42.059 0.011 0.000 0.896 46 L HN -0.088 nan 8.230 nan 0.000 0.432 47 D N -0.499 119.901 120.400 -0.001 0.000 2.144 47 D HA -0.203 4.436 4.640 -0.001 0.000 0.200 47 D C 2.122 178.422 176.300 -0.001 0.000 0.978 47 D CA 1.179 55.177 54.000 -0.003 0.000 0.833 47 D CB -0.041 40.755 40.800 -0.006 0.000 0.961 47 D HN 0.397 nan 8.370 nan 0.000 0.470 48 K N 0.694 121.096 120.400 0.003 0.000 2.026 48 K HA -0.109 4.210 4.320 -0.001 0.000 0.208 48 K C 1.996 178.600 176.600 0.006 0.000 1.048 48 K CA 1.361 57.651 56.287 0.005 0.000 0.929 48 K CB -0.040 32.465 32.500 0.009 0.000 0.713 48 K HN 0.020 nan 8.250 nan 0.000 0.439 49 A N 0.925 123.751 122.820 0.010 0.000 1.933 49 A HA -0.109 4.210 4.320 -0.001 0.000 0.218 49 A C 1.926 179.495 177.584 -0.024 0.000 1.175 49 A CA 1.271 53.305 52.037 -0.005 0.000 0.628 49 A CB -0.315 18.677 19.000 -0.013 0.000 0.814 49 A HN 0.310 nan 8.150 nan 0.000 0.444 50 I N -1.611 118.948 120.570 -0.019 0.000 3.035 50 I HA 0.127 4.296 4.170 -0.001 0.000 0.271 50 I C 1.754 177.866 176.117 -0.009 0.000 1.190 50 I CA 1.257 62.547 61.300 -0.017 0.000 1.472 50 I CB -1.379 36.614 38.000 -0.013 0.000 1.116 50 I HN 0.517 nan 8.210 nan 0.000 0.443 51 G N 2.917 111.714 108.800 -0.005 0.000 2.149 51 G HA2 -0.262 3.697 3.960 -0.001 0.000 0.235 51 G HA3 -0.262 3.697 3.960 -0.001 0.000 0.235 51 G C 0.350 175.248 174.900 -0.003 0.000 1.018 51 G CA 0.518 45.616 45.100 -0.003 0.000 0.728 51 G HN 0.623 nan 8.290 nan 0.000 0.508 52 R N -2.086 118.412 120.500 -0.003 0.000 2.728 52 R HA 0.512 4.851 4.340 -0.001 0.000 0.274 52 R C -1.185 175.114 176.300 -0.003 0.000 1.030 52 R CA -0.924 55.174 56.100 -0.002 0.000 0.876 52 R CB 0.185 30.484 30.300 -0.002 0.000 1.259 52 R HN 0.017 nan 8.270 nan 0.000 0.468 53 N N 0.575 119.273 118.700 -0.003 0.000 2.402 53 N HA 0.068 4.807 4.740 -0.001 0.000 0.252 53 N C 0.538 176.046 175.510 -0.003 0.000 1.118 53 N CA 0.295 53.342 53.050 -0.004 0.000 0.945 53 N CB 1.429 39.913 38.487 -0.004 0.000 1.147 53 N HN 0.678 nan 8.380 nan 0.000 0.495 54 T N 0.030 114.582 114.554 -0.004 0.000 3.040 54 T HA 0.053 4.402 4.350 -0.001 0.000 0.252 54 T C 0.836 175.535 174.700 -0.002 0.000 1.064 54 T CA -0.046 62.054 62.100 -0.001 0.000 1.110 54 T CB -0.084 68.785 68.868 0.001 0.000 0.921 54 T HN 0.476 nan 8.240 nan 0.000 0.480 55 N N 1.178 119.874 118.700 -0.008 0.000 2.735 55 N HA -0.162 4.578 4.740 -0.001 0.000 0.248 55 N C 0.944 176.449 175.510 -0.009 0.000 1.083 55 N CA 1.393 54.437 53.050 -0.010 0.000 0.703 55 N CB -1.626 36.858 38.487 -0.006 0.000 1.005 55 N HN 1.145 nan 8.380 nan 0.000 0.550 56 G N -2.933 105.860 108.800 -0.011 0.000 2.168 56 G HA2 -0.261 3.699 3.960 -0.001 0.000 0.263 56 G HA3 -0.261 3.699 3.960 -0.001 0.000 0.263 56 G C -0.037 174.874 174.900 0.018 0.000 0.977 56 G CA 0.494 45.591 45.100 -0.005 0.000 0.659 56 G HN 0.774 nan 8.290 nan 0.000 0.533 57 V N 1.610 121.534 119.914 0.017 0.000 2.656 57 V HA 0.798 4.918 4.120 -0.001 0.000 0.307 57 V C 0.451 176.559 176.094 0.023 0.000 1.051 57 V CA -0.374 61.942 62.300 0.026 0.000 0.893 57 V CB 1.928 33.764 31.823 0.021 0.000 0.999 57 V HN 0.718 nan 8.190 nan 0.000 0.426 58 I N 1.080 121.669 120.570 0.031 0.000 3.108 58 I HA 0.888 5.057 4.170 -0.001 0.000 0.312 58 I C 0.139 176.271 176.117 0.024 0.000 1.095 58 I CA -0.592 60.723 61.300 0.025 0.000 1.000 58 I CB 2.567 40.584 38.000 0.028 0.000 1.229 58 I HN 0.651 nan 8.210 nan 0.000 0.454 59 T N -0.831 113.734 114.554 0.019 0.000 2.912 59 T HA 0.333 4.682 4.350 -0.001 0.000 0.280 59 T C 0.779 175.492 174.700 0.021 0.000 0.989 59 T CA -0.505 61.606 62.100 0.017 0.000 0.995 59 T CB 1.820 70.695 68.868 0.012 0.000 1.077 59 T HN 0.893 nan 8.240 nan 0.000 0.531 60 K N 0.154 120.565 120.400 0.018 0.000 2.044 60 K HA -0.196 4.123 4.320 -0.001 0.000 0.210 60 K C 1.531 178.149 176.600 0.029 0.000 1.049 60 K CA 2.096 58.395 56.287 0.020 0.000 0.927 60 K CB -0.351 32.156 32.500 0.013 0.000 0.713 60 K HN 0.615 nan 8.250 nan 0.000 0.443 61 D N 0.445 120.859 120.400 0.023 0.000 2.117 61 D HA -0.148 4.492 4.640 -0.001 0.000 0.197 61 D C 1.714 178.034 176.300 0.033 0.000 0.987 61 D CA 1.225 55.240 54.000 0.026 0.000 0.829 61 D CB -0.066 40.743 40.800 0.015 0.000 0.961 61 D HN 0.374 nan 8.370 nan 0.000 0.460 62 E N 0.319 120.535 120.200 0.026 0.000 2.072 62 E HA -0.089 4.261 4.350 -0.001 0.000 0.191 62 E C 2.084 178.705 176.600 0.035 0.000 0.985 62 E CA 0.918 57.331 56.400 0.022 0.000 0.801 62 E CB -0.023 29.684 29.700 0.012 0.000 0.750 62 E HN 0.194 nan 8.360 nan 0.000 0.452 63 A N 1.228 124.077 122.820 0.048 0.000 1.933 63 A HA -0.233 4.086 4.320 -0.001 0.000 0.218 63 A C 1.885 179.546 177.584 0.129 0.000 1.175 63 A CA 1.452 53.531 52.037 0.071 0.000 0.628 63 A CB -0.356 18.678 19.000 0.057 0.000 0.814 63 A HN 0.152 nan 8.150 nan 0.000 0.444 64 E N -0.670 119.608 120.200 0.129 0.000 2.150 64 E HA -0.162 4.187 4.350 -0.001 0.000 0.193 64 E C 2.036 178.755 176.600 0.198 0.000 0.985 64 E CA 1.215 57.737 56.400 0.204 0.000 0.814 64 E CB -0.055 29.727 29.700 0.137 0.000 0.752 64 E HN 0.671 nan 8.360 nan 0.000 0.466 65 K N 0.862 121.331 120.400 0.115 0.000 2.062 65 K HA -0.096 4.223 4.320 -0.001 0.000 0.205 65 K C 2.027 178.688 176.600 0.102 0.000 1.051 65 K CA 0.692 57.029 56.287 0.084 0.000 0.941 65 K CB 0.047 32.570 32.500 0.040 0.000 0.719 65 K HN 0.067 nan 8.250 nan 0.000 0.440 66 L N 0.285 121.559 121.223 0.085 0.000 2.046 66 L HA -0.171 4.168 4.340 -0.001 0.000 0.208 66 L C 2.397 179.420 176.870 0.255 0.000 1.077 66 L CA 0.936 55.800 54.840 0.041 0.000 0.747 66 L CB -0.466 41.508 42.059 -0.142 0.000 0.896 66 L HN 0.222 nan 8.230 nan 0.000 0.432 67 F N 1.389 121.432 119.950 0.155 0.000 2.134 67 F HA -0.208 4.318 4.527 -0.001 0.000 0.299 67 F C 2.447 178.427 175.800 0.301 0.000 1.097 67 F CA 1.412 59.571 58.000 0.265 0.000 1.264 67 F CB -0.547 38.596 39.000 0.239 0.000 1.001 67 F HN 0.123 nan 8.300 nan 0.000 0.479 68 N N 0.533 119.365 118.700 0.219 0.000 2.104 68 N HA -0.206 4.534 4.740 -0.001 0.000 0.190 68 N C 1.863 177.449 175.510 0.126 0.000 1.024 68 N CA 1.653 54.793 53.050 0.151 0.000 0.853 68 N CB -0.600 37.937 38.487 0.084 0.000 1.008 68 N HN 0.514 nan 8.380 nan 0.000 0.424 69 Q N 0.412 120.286 119.800 0.123 0.000 2.084 69 Q HA -0.126 4.213 4.340 -0.001 0.000 0.202 69 Q C 1.175 177.244 176.000 0.115 0.000 0.978 69 Q CA 1.195 57.058 55.803 0.099 0.000 0.844 69 Q CB -0.034 28.753 28.738 0.082 0.000 0.898 69 Q HN 0.351 nan 8.270 nan 0.000 0.426 70 D N -0.130 120.385 120.400 0.191 0.000 2.117 70 D HA -0.115 4.524 4.640 -0.001 0.000 0.197 70 D C 2.003 178.420 176.300 0.196 0.000 0.987 70 D CA 0.922 55.046 54.000 0.207 0.000 0.829 70 D CB -0.141 40.849 40.800 0.316 0.000 0.961 70 D HN 0.058 nan 8.370 nan 0.000 0.460 71 V N 1.087 121.081 119.914 0.134 0.000 2.307 71 V HA -0.227 3.892 4.120 -0.001 0.000 0.245 71 V C 2.165 178.241 176.094 -0.030 0.000 1.045 71 V CA 1.818 64.086 62.300 -0.053 0.000 1.024 71 V CB -0.497 30.995 31.823 -0.552 0.000 0.651 71 V HN 0.077 nan 8.190 nan 0.000 0.449 72 D N 0.433 120.841 120.400 0.012 0.000 2.104 72 D HA -0.182 4.457 4.640 -0.001 0.000 0.194 72 D C 2.135 178.438 176.300 0.004 0.000 0.994 72 D CA 1.752 55.763 54.000 0.018 0.000 0.830 72 D CB -0.221 40.605 40.800 0.043 0.000 0.959 72 D HN 0.354 nan 8.370 nan 0.000 0.452 73 A N 0.491 123.321 122.820 0.017 0.000 1.908 73 A HA -0.044 4.275 4.320 -0.001 0.000 0.218 73 A C 2.385 179.958 177.584 -0.018 0.000 1.181 73 A CA 2.572 54.609 52.037 0.000 0.000 0.627 73 A CB -1.161 17.843 19.000 0.006 0.000 0.818 73 A HN 0.342 nan 8.150 nan 0.000 0.445 74 A N -0.494 122.326 122.820 -0.000 0.000 1.851 74 A HA -0.054 4.265 4.320 -0.001 0.000 0.216 74 A C 2.248 179.797 177.584 -0.058 0.000 1.195 74 A CA 2.000 54.034 52.037 -0.005 0.000 0.622 74 A CB -1.198 17.849 19.000 0.078 0.000 0.831 74 A HN 0.468 nan 8.150 nan 0.000 0.444 75 V N -0.090 119.778 119.914 -0.076 0.000 2.252 75 V HA -0.337 3.782 4.120 -0.001 0.000 0.249 75 V C 2.678 178.663 176.094 -0.181 0.000 1.056 75 V CA 2.536 64.742 62.300 -0.158 0.000 1.022 75 V CB -0.873 30.887 31.823 -0.105 0.000 0.641 75 V HN 0.539 nan 8.190 nan 0.000 0.445 76 R N -0.090 120.348 120.500 -0.102 0.000 2.081 76 R HA -0.120 4.219 4.340 -0.001 0.000 0.235 76 R C 2.483 178.734 176.300 -0.083 0.000 1.131 76 R CA 1.539 57.590 56.100 -0.082 0.000 0.960 76 R CB -0.888 29.385 30.300 -0.045 0.000 0.856 76 R HN 0.618 nan 8.270 nan 0.000 0.436 77 G N 0.817 109.573 108.800 -0.074 0.000 2.418 77 G HA2 -0.246 3.714 3.960 -0.001 0.000 0.217 77 G HA3 -0.246 3.714 3.960 -0.001 0.000 0.217 77 G C 1.416 176.264 174.900 -0.086 0.000 1.158 77 G CA 0.680 45.740 45.100 -0.066 0.000 0.771 77 G HN 0.190 nan 8.290 nan 0.000 0.545 78 I N 0.479 120.970 120.570 -0.132 0.000 2.163 78 I HA -0.164 4.005 4.170 -0.001 0.000 0.243 78 I C 2.554 178.569 176.117 -0.170 0.000 1.085 78 I CA 0.872 62.069 61.300 -0.171 0.000 1.347 78 I CB -0.135 37.676 38.000 -0.316 0.000 1.044 78 I HN 0.125 nan 8.210 nan 0.000 0.408 79 L N -0.235 120.870 121.223 -0.196 0.000 2.362 79 L HA -0.111 4.228 4.340 -0.001 0.000 0.219 79 L C 2.273 179.104 176.870 -0.065 0.000 1.134 79 L CA 0.925 55.686 54.840 -0.131 0.000 0.807 79 L CB -0.466 41.520 42.059 -0.122 0.000 0.927 79 L HN 0.162 nan 8.230 nan 0.000 0.447 80 R N -0.583 119.882 120.500 -0.059 0.000 2.334 80 R HA 0.094 4.433 4.340 -0.001 0.000 0.216 80 R C 0.502 176.786 176.300 -0.028 0.000 0.905 80 R CA -0.156 55.923 56.100 -0.035 0.000 1.064 80 R CB 0.189 30.469 30.300 -0.033 0.000 1.046 80 R HN 0.197 nan 8.270 nan 0.000 0.508 81 N N 0.564 119.245 118.700 -0.033 0.000 2.422 81 N HA 0.101 4.840 4.740 -0.001 0.000 0.266 81 N C 0.449 175.954 175.510 -0.008 0.000 1.007 81 N CA 0.079 53.116 53.050 -0.020 0.000 0.941 81 N CB 1.786 40.259 38.487 -0.024 0.000 1.115 81 N HN 0.016 nan 8.380 nan 0.000 0.492 82 A N 4.381 127.200 122.820 -0.002 0.000 1.978 82 A HA -0.153 4.167 4.320 -0.001 0.000 0.220 82 A C 1.787 179.377 177.584 0.010 0.000 1.170 82 A CA 1.511 53.551 52.037 0.004 0.000 0.636 82 A CB -0.020 18.982 19.000 0.003 0.000 0.810 82 A HN 0.707 nan 8.150 nan 0.000 0.448 83 K N -0.586 119.820 120.400 0.010 0.000 2.262 83 K HA 0.260 4.579 4.320 -0.001 0.000 0.200 83 K C 1.567 178.181 176.600 0.024 0.000 1.049 83 K CA 0.583 56.880 56.287 0.017 0.000 0.979 83 K CB -0.120 32.391 32.500 0.018 0.000 0.773 83 K HN 0.481 nan 8.250 nan 0.000 0.474 84 L N 0.195 121.430 121.223 0.020 0.000 2.168 84 L HA 0.087 4.426 4.340 -0.001 0.000 0.203 84 L C 2.321 179.229 176.870 0.063 0.000 1.078 84 L CA 0.596 55.456 54.840 0.034 0.000 0.780 84 L CB -0.272 41.793 42.059 0.009 0.000 0.939 84 L HN 0.042 nan 8.230 nan 0.000 0.451 85 K N 0.769 121.193 120.400 0.040 0.000 2.044 85 K HA -0.187 4.132 4.320 -0.001 0.000 0.210 85 K C -0.596 176.073 176.600 0.114 0.000 1.049 85 K CA 1.804 58.132 56.287 0.067 0.000 0.927 85 K CB -0.766 31.751 32.500 0.028 0.000 0.713 85 K HN 0.166 nan 8.250 nan 0.000 0.443 86 P HA -0.090 nan 4.420 nan 0.000 0.217 86 P C 0.933 178.283 177.300 0.084 0.000 1.150 86 P CA 1.421 64.563 63.100 0.070 0.000 0.832 86 P CB -0.088 31.637 31.700 0.042 0.000 0.787 87 T N -1.268 113.341 114.554 0.093 0.000 2.737 87 T HA -0.190 4.159 4.350 -0.001 0.000 0.265 87 T C 1.679 176.465 174.700 0.143 0.000 1.038 87 T CA 1.162 63.320 62.100 0.098 0.000 1.144 87 T CB -1.206 67.709 68.868 0.080 0.000 0.866 87 T HN 0.032 nan 8.240 nan 0.000 0.434 88 Y N 2.404 122.733 120.300 0.049 0.000 2.081 88 Y HA -0.234 4.315 4.550 -0.003 0.000 0.280 88 Y C 2.146 178.077 175.900 0.052 0.000 1.163 88 Y CA 1.725 59.858 58.100 0.055 0.000 1.135 88 Y CB -0.458 38.025 38.460 0.038 0.000 0.970 88 Y HN 0.133 nan 8.280 nan 0.000 0.498 89 D N -0.790 119.718 120.400 0.179 0.000 2.182 89 D HA -0.177 4.462 4.640 -0.001 0.000 0.201 89 D C 2.407 178.718 176.300 0.018 0.000 0.986 89 D CA 1.610 55.661 54.000 0.086 0.000 0.847 89 D CB -0.470 40.393 40.800 0.105 0.000 0.942 89 D HN 0.510 nan 8.370 nan 0.000 0.467 90 S N -0.536 115.185 115.700 0.034 0.000 2.461 90 S HA -0.023 4.447 4.470 -0.001 0.000 0.228 90 S C 1.101 175.728 174.600 0.045 0.000 1.005 90 S CA 0.017 58.239 58.200 0.037 0.000 0.942 90 S CB -0.178 63.049 63.200 0.046 0.000 0.776 90 S HN 0.108 nan 8.310 nan 0.000 0.514 91 L N 2.993 124.223 121.223 0.011 0.000 2.421 91 L HA 0.350 4.689 4.340 -0.001 0.000 0.263 91 L C 0.692 177.525 176.870 -0.062 0.000 1.122 91 L CA -0.894 53.958 54.840 0.021 0.000 0.804 91 L CB 0.450 42.505 42.059 -0.007 0.000 1.150 91 L HN 0.403 nan 8.230 nan 0.000 0.457 92 D N 1.070 121.440 120.400 -0.051 0.000 2.393 92 D HA 0.060 4.699 4.640 -0.001 0.000 0.246 92 D C 0.767 176.975 176.300 -0.154 0.000 1.275 92 D CA -0.099 53.844 54.000 -0.094 0.000 0.979 92 D CB 1.223 41.965 40.800 -0.097 0.000 1.101 92 D HN 0.565 nan 8.370 nan 0.000 0.505 93 A N 0.333 123.075 122.820 -0.130 0.000 1.933 93 A HA -0.083 4.236 4.320 -0.001 0.000 0.218 93 A C 2.389 179.878 177.584 -0.158 0.000 1.175 93 A CA 1.351 53.319 52.037 -0.115 0.000 0.628 93 A CB -0.827 18.151 19.000 -0.036 0.000 0.814 93 A HN 0.422 nan 8.150 nan 0.000 0.444 94 V N -0.060 119.694 119.914 -0.267 0.000 2.307 94 V HA -0.224 3.895 4.120 -0.001 0.000 0.245 94 V C 2.559 178.347 176.094 -0.510 0.000 1.045 94 V CA 2.093 64.072 62.300 -0.535 0.000 1.024 94 V CB -0.796 30.552 31.823 -0.791 0.000 0.651 94 V HN 0.516 nan 8.190 nan 0.000 0.449 95 R N -0.276 119.991 120.500 -0.389 0.000 2.148 95 R HA -0.070 4.269 4.340 -0.001 0.000 0.227 95 R C 2.493 178.683 176.300 -0.182 0.000 1.103 95 R CA 0.977 56.893 56.100 -0.306 0.000 0.983 95 R CB -0.294 29.910 30.300 -0.160 0.000 0.874 95 R HN 0.487 nan 8.270 nan 0.000 0.451 96 R N 0.364 120.753 120.500 -0.185 0.000 2.096 96 R HA -0.074 4.265 4.340 -0.001 0.000 0.235 96 R C 2.314 178.606 176.300 -0.012 0.000 1.127 96 R CA 1.361 57.365 56.100 -0.160 0.000 0.968 96 R CB -0.324 29.739 30.300 -0.394 0.000 0.861 96 R HN 0.188 nan 8.270 nan 0.000 0.440 97 A N 1.234 124.009 122.820 -0.074 0.000 1.933 97 A HA -0.124 4.195 4.320 -0.001 0.000 0.218 97 A C 2.352 179.872 177.584 -0.108 0.000 1.175 97 A CA 1.685 53.710 52.037 -0.020 0.000 0.628 97 A CB -0.546 18.528 19.000 0.123 0.000 0.814 97 A HN 0.402 nan 8.150 nan 0.000 0.444 98 A N -0.676 121.958 122.820 -0.310 0.000 1.933 98 A HA -0.007 4.312 4.320 -0.001 0.000 0.218 98 A C 2.113 179.542 177.584 -0.259 0.000 1.175 98 A CA 1.667 53.395 52.037 -0.516 0.000 0.628 98 A CB -0.514 17.640 19.000 -1.411 0.000 0.814 98 A HN 0.648 nan 8.150 nan 0.000 0.444 99 L N -0.259 120.960 121.223 -0.006 0.000 2.109 99 L HA 0.013 4.352 4.340 -0.001 0.000 0.207 99 L C 2.126 179.068 176.870 0.120 0.000 1.086 99 L CA 1.425 56.408 54.840 0.238 0.000 0.760 99 L CB -0.317 41.952 42.059 0.349 0.000 0.910 99 L HN 0.414 nan 8.230 nan 0.000 0.437 100 I N -0.281 120.352 120.570 0.104 0.000 2.315 100 I HA -0.268 3.901 4.170 -0.001 0.000 0.248 100 I C 2.312 178.469 176.117 0.068 0.000 1.117 100 I CA 1.125 62.470 61.300 0.075 0.000 1.404 100 I CB -0.562 37.469 38.000 0.052 0.000 1.071 100 I HN 0.427 nan 8.210 nan 0.000 0.419 101 N N 1.519 120.238 118.700 0.032 0.000 2.084 101 N HA -0.187 4.552 4.740 -0.001 0.000 0.190 101 N C 1.948 177.522 175.510 0.107 0.000 1.030 101 N CA 1.765 54.848 53.050 0.055 0.000 0.849 101 N CB -0.093 38.414 38.487 0.034 0.000 1.012 101 N HN 0.274 nan 8.380 nan 0.000 0.423 102 M N -0.079 119.537 119.600 0.027 0.000 2.117 102 M HA -0.123 4.356 4.480 -0.001 0.000 0.262 102 M C 2.211 178.467 176.300 -0.074 0.000 1.065 102 M CA 1.071 56.300 55.300 -0.118 0.000 1.114 102 M CB -0.182 32.217 32.600 -0.335 0.000 1.361 102 M HN -0.056 nan 8.290 nan 0.000 0.408 103 V N -0.151 119.756 119.914 -0.012 0.000 2.427 103 V HA -0.254 3.865 4.120 -0.001 0.000 0.248 103 V C 2.123 178.256 176.094 0.066 0.000 1.051 103 V CA 1.739 64.040 62.300 0.001 0.000 1.048 103 V CB -0.775 31.048 31.823 0.001 0.000 0.666 103 V HN 0.371 nan 8.190 nan 0.000 0.456 104 F N 0.691 120.632 119.950 -0.015 0.000 2.171 104 F HA -0.225 4.301 4.527 -0.002 0.000 0.300 104 F C 2.520 178.343 175.800 0.038 0.000 1.090 104 F CA 2.336 60.348 58.000 0.020 0.000 1.293 104 F CB -0.151 38.878 39.000 0.048 0.000 1.013 104 F HN 0.140 nan 8.300 nan 0.000 0.486 105 Q N 0.016 119.994 119.800 0.297 0.000 2.096 105 Q HA -0.129 4.210 4.340 -0.001 0.000 0.197 105 Q C 1.867 177.924 176.000 0.095 0.000 0.964 105 Q CA 1.771 57.711 55.803 0.228 0.000 0.838 105 Q CB -0.035 28.868 28.738 0.274 0.000 0.906 105 Q HN 0.612 nan 8.270 nan 0.000 0.444 106 M N -2.382 117.233 119.600 0.026 0.000 2.306 106 M HA 0.411 4.890 4.480 -0.001 0.000 0.292 106 M C 0.433 176.723 176.300 -0.016 0.000 1.018 106 M CA 0.403 55.708 55.300 0.007 0.000 1.007 106 M CB 1.312 33.906 32.600 -0.010 0.000 1.510 106 M HN 0.102 nan 8.290 nan 0.000 0.537 107 G N 2.233 111.010 108.800 -0.039 0.000 2.787 107 G HA2 -0.241 3.719 3.960 -0.001 0.000 0.685 107 G HA3 -0.241 3.719 3.960 -0.001 0.000 0.685 107 G C 0.018 174.896 174.900 -0.037 0.000 1.437 107 G CA 0.152 45.224 45.100 -0.047 0.000 0.872 107 G HN 0.628 nan 8.290 nan 0.000 0.566 108 E N -0.526 119.652 120.200 -0.036 0.000 2.110 108 E HA -0.159 4.191 4.350 -0.001 0.000 0.193 108 E C 2.432 179.026 176.600 -0.011 0.000 0.988 108 E CA 2.117 58.500 56.400 -0.028 0.000 0.804 108 E CB -0.246 29.434 29.700 -0.033 0.000 0.745 108 E HN 0.641 nan 8.360 nan 0.000 0.458 109 T N -0.043 114.507 114.554 -0.006 0.000 2.737 109 T HA -0.090 4.260 4.350 -0.001 0.000 0.265 109 T C 1.787 176.510 174.700 0.038 0.000 1.038 109 T CA 1.173 63.280 62.100 0.011 0.000 1.144 109 T CB -0.753 68.118 68.868 0.005 0.000 0.866 109 T HN 0.402 nan 8.240 nan 0.000 0.434 110 G N 1.529 110.355 108.800 0.043 0.000 2.491 110 G HA2 -0.222 3.737 3.960 -0.001 0.000 0.218 110 G HA3 -0.222 3.737 3.960 -0.001 0.000 0.218 110 G C 1.718 176.709 174.900 0.152 0.000 1.180 110 G CA 1.187 46.345 45.100 0.096 0.000 0.774 110 G HN 0.433 nan 8.290 nan 0.000 0.562 111 V N 1.759 121.685 119.914 0.020 0.000 2.287 111 V HA -0.163 3.956 4.120 -0.001 0.000 0.248 111 V C 3.352 179.492 176.094 0.078 0.000 1.053 111 V CA 2.059 64.325 62.300 -0.056 0.000 1.027 111 V CB -1.083 30.644 31.823 -0.161 0.000 0.646 111 V HN 0.497 nan 8.190 nan 0.000 0.447 112 A N 0.608 123.462 122.820 0.057 0.000 2.076 112 A HA -0.115 4.204 4.320 -0.001 0.000 0.220 112 A C 2.262 179.901 177.584 0.092 0.000 1.160 112 A CA 1.743 53.815 52.037 0.059 0.000 0.653 112 A CB -1.000 18.018 19.000 0.030 0.000 0.801 112 A HN 0.589 nan 8.150 nan 0.000 0.455 113 G N -2.080 106.802 108.800 0.137 0.000 2.679 113 G HA2 0.097 4.056 3.960 -0.001 0.000 0.212 113 G HA3 0.097 4.056 3.960 -0.001 0.000 0.212 113 G C 0.382 175.335 174.900 0.088 0.000 1.137 113 G CA 0.061 45.220 45.100 0.099 0.000 0.787 113 G HN 0.382 nan 8.290 nan 0.000 0.534 114 F N 2.055 121.985 119.950 -0.034 0.000 2.871 114 F HA 0.252 4.777 4.527 -0.002 0.000 0.317 114 F C 1.981 177.759 175.800 -0.036 0.000 1.193 114 F CA -0.594 57.385 58.000 -0.035 0.000 1.311 114 F CB -0.446 38.516 39.000 -0.064 0.000 1.380 114 F HN -0.079 nan 8.300 nan 0.000 0.557 115 T N -0.389 114.210 114.554 0.076 0.000 2.592 115 T HA -0.282 4.067 4.350 -0.001 0.000 0.267 115 T C 2.037 176.752 174.700 0.024 0.000 1.060 115 T CA 1.990 64.113 62.100 0.037 0.000 1.167 115 T CB -0.110 68.763 68.868 0.009 0.000 0.863 115 T HN 0.339 nan 8.240 nan 0.000 0.431 116 N N 1.013 119.720 118.700 0.010 0.000 2.166 116 N HA -0.049 4.690 4.740 -0.001 0.000 0.186 116 N C 2.189 177.704 175.510 0.008 0.000 1.019 116 N CA 1.211 54.261 53.050 -0.000 0.000 0.856 116 N CB -0.542 37.938 38.487 -0.013 0.000 0.993 116 N HN 0.332 nan 8.380 nan 0.000 0.426 117 S N 1.324 117.050 115.700 0.044 0.000 2.368 117 S HA 0.053 4.522 4.470 -0.001 0.000 0.224 117 S C 2.192 176.776 174.600 -0.027 0.000 1.029 117 S CA 0.554 58.774 58.200 0.034 0.000 0.988 117 S CB -0.239 63.034 63.200 0.121 0.000 0.838 117 S HN 0.238 nan 8.310 nan 0.000 0.462 118 L N 1.241 122.460 121.223 -0.006 0.000 2.046 118 L HA -0.081 4.258 4.340 -0.001 0.000 0.208 118 L C 2.792 179.645 176.870 -0.028 0.000 1.077 118 L CA 1.267 56.091 54.840 -0.026 0.000 0.747 118 L CB -0.524 41.538 42.059 0.006 0.000 0.896 118 L HN 0.256 nan 8.230 nan 0.000 0.432 119 R N 0.590 121.077 120.500 -0.022 0.000 2.081 119 R HA -0.156 4.183 4.340 -0.001 0.000 0.235 119 R C 2.249 178.513 176.300 -0.060 0.000 1.131 119 R CA 1.542 57.622 56.100 -0.033 0.000 0.960 119 R CB -0.162 30.123 30.300 -0.025 0.000 0.856 119 R HN 0.315 nan 8.270 nan 0.000 0.436 120 M N 0.469 120.031 119.600 -0.063 0.000 2.175 120 M HA -0.129 4.350 4.480 -0.001 0.000 0.264 120 M C 2.228 178.444 176.300 -0.141 0.000 1.063 120 M CA 1.407 56.649 55.300 -0.095 0.000 1.119 120 M CB -0.126 32.432 32.600 -0.070 0.000 1.377 120 M HN 0.139 nan 8.290 nan 0.000 0.415 121 L N -0.321 120.844 121.223 -0.096 0.000 2.017 121 L HA -0.231 4.108 4.340 -0.001 0.000 0.208 121 L C 2.522 179.344 176.870 -0.080 0.000 1.073 121 L CA 1.416 56.233 54.840 -0.038 0.000 0.745 121 L CB -0.699 41.343 42.059 -0.027 0.000 0.894 121 L HN 0.336 nan 8.230 nan 0.000 0.432 122 Q N -0.274 119.490 119.800 -0.059 0.000 2.135 122 Q HA -0.266 4.073 4.340 -0.001 0.000 0.204 122 Q C 2.072 178.000 176.000 -0.120 0.000 0.981 122 Q CA 1.528 57.301 55.803 -0.050 0.000 0.856 122 Q CB -0.093 28.627 28.738 -0.030 0.000 0.902 122 Q HN 0.577 nan 8.270 nan 0.000 0.425 123 Q N 0.086 119.780 119.800 -0.176 0.000 2.451 123 Q HA 0.003 4.342 4.340 -0.001 0.000 0.206 123 Q C -0.293 175.478 176.000 -0.381 0.000 0.947 123 Q CA 0.188 55.863 55.803 -0.213 0.000 0.937 123 Q CB 0.346 28.980 28.738 -0.174 0.000 1.025 123 Q HN 0.182 nan 8.270 nan 0.000 0.511 124 K N 0.235 120.247 120.400 -0.646 0.000 3.129 124 K HA -0.194 4.126 4.320 -0.001 0.000 0.273 124 K C -0.672 175.135 176.600 -1.322 0.000 1.123 124 K CA 0.501 55.955 56.287 -1.389 0.000 0.800 124 K CB -1.350 30.636 32.500 -0.856 0.000 1.238 124 K HN 0.239 nan 8.250 nan 0.000 0.492 125 R N 0.415 120.455 120.500 -0.768 0.000 3.171 125 R HA 0.102 4.441 4.340 -0.001 0.000 0.241 125 R C 0.722 176.872 176.300 -0.251 0.000 1.421 125 R CA -0.348 55.495 56.100 -0.428 0.000 1.444 125 R CB -0.194 29.967 30.300 -0.231 0.000 1.247 125 R HN 0.277 nan 8.270 nan 0.000 0.636 126 W N 0.813 122.112 121.300 -0.001 0.000 2.317 126 W HA -0.219 4.441 4.660 -0.000 0.000 0.318 126 W C 1.266 177.796 176.519 0.018 0.000 1.227 126 W CA 0.500 57.853 57.345 0.014 0.000 1.269 126 W CB -0.114 29.364 29.460 0.030 0.000 1.155 126 W HN 0.368 nan 8.180 nan 0.000 0.484 127 D N 0.313 120.841 120.400 0.213 0.000 2.117 127 D HA -0.165 4.474 4.640 -0.001 0.000 0.197 127 D C 1.813 178.160 176.300 0.079 0.000 0.987 127 D CA 1.699 55.775 54.000 0.128 0.000 0.829 127 D CB -0.633 40.220 40.800 0.087 0.000 0.961 127 D HN 0.331 nan 8.370 nan 0.000 0.460 128 E N 0.651 120.876 120.200 0.042 0.000 2.077 128 E HA -0.102 4.247 4.350 -0.001 0.000 0.193 128 E C 2.109 178.724 176.600 0.026 0.000 0.989 128 E CA 1.054 57.463 56.400 0.014 0.000 0.800 128 E CB -0.106 29.581 29.700 -0.021 0.000 0.746 128 E HN 0.218 nan 8.360 nan 0.000 0.452 129 A N 1.665 124.511 122.820 0.043 0.000 1.902 129 A HA -0.094 4.226 4.320 -0.001 0.000 0.217 129 A C 2.434 180.065 177.584 0.079 0.000 1.181 129 A CA 1.616 53.680 52.037 0.044 0.000 0.623 129 A CB -0.698 18.325 19.000 0.037 0.000 0.818 129 A HN 0.288 nan 8.150 nan 0.000 0.443 130 A N -0.522 122.370 122.820 0.119 0.000 1.883 130 A HA -0.047 4.273 4.320 -0.001 0.000 0.217 130 A C 2.239 179.859 177.584 0.061 0.000 1.186 130 A CA 1.901 54.014 52.037 0.127 0.000 0.624 130 A CB -1.000 18.082 19.000 0.136 0.000 0.822 130 A HN 0.404 nan 8.150 nan 0.000 0.444 131 V N 1.126 121.059 119.914 0.032 0.000 2.343 131 V HA -0.259 3.860 4.120 -0.001 0.000 0.247 131 V C 2.509 178.597 176.094 -0.010 0.000 1.051 131 V CA 2.155 64.449 62.300 -0.011 0.000 1.036 131 V CB -0.904 30.915 31.823 -0.007 0.000 0.654 131 V HN 0.755 nan 8.190 nan 0.000 0.451 132 N N 0.124 118.839 118.700 0.024 0.000 2.188 132 N HA -0.101 4.638 4.740 -0.001 0.000 0.184 132 N C 1.881 177.453 175.510 0.104 0.000 1.018 132 N CA 1.206 54.278 53.050 0.038 0.000 0.858 132 N CB -0.030 38.477 38.487 0.034 0.000 0.989 132 N HN 0.430 nan 8.380 nan 0.000 0.426 133 L N 0.823 122.148 121.223 0.171 0.000 2.131 133 L HA -0.102 4.238 4.340 -0.001 0.000 0.210 133 L C 2.466 179.548 176.870 0.354 0.000 1.092 133 L CA 1.122 56.189 54.840 0.378 0.000 0.759 133 L CB -0.338 41.971 42.059 0.417 0.000 0.903 133 L HN 0.167 nan 8.230 nan 0.000 0.435 134 A N -0.552 122.272 122.820 0.008 0.000 2.119 134 A HA -0.099 4.220 4.320 -0.001 0.000 0.217 134 A C 1.330 178.790 177.584 -0.206 0.000 1.153 134 A CA 0.710 52.482 52.037 -0.442 0.000 0.692 134 A CB -0.234 18.206 19.000 -0.934 0.000 0.799 134 A HN 0.244 nan 8.150 nan 0.000 0.458 135 K N 1.775 122.160 120.400 -0.026 0.000 2.502 135 K HA 0.244 4.563 4.320 -0.001 0.000 0.244 135 K C -0.623 176.019 176.600 0.071 0.000 1.249 135 K CA 0.195 56.490 56.287 0.014 0.000 1.193 135 K CB -0.085 32.410 32.500 -0.007 0.000 1.674 135 K HN 0.511 nan 8.250 nan 0.000 0.302 136 S N -1.195 114.608 115.700 0.173 0.000 2.570 136 S HA 0.284 4.753 4.470 -0.001 0.000 0.270 136 S C 0.527 175.290 174.600 0.271 0.000 1.149 136 S CA -1.174 57.154 58.200 0.213 0.000 0.837 136 S CB 1.923 65.396 63.200 0.455 0.000 1.124 136 S HN 0.477 nan 8.310 nan 0.000 0.465 137 R N -0.103 120.534 120.500 0.227 0.000 2.091 137 R HA -0.131 4.209 4.340 -0.001 0.000 0.238 137 R C 1.893 178.373 176.300 0.300 0.000 1.136 137 R CA 2.148 58.377 56.100 0.215 0.000 0.959 137 R CB -0.499 29.907 30.300 0.176 0.000 0.856 137 R HN 0.802 nan 8.270 nan 0.000 0.437 138 W N 0.573 122.011 121.300 0.229 0.000 2.317 138 W HA -0.321 4.340 4.660 0.000 0.000 0.318 138 W C 1.851 178.497 176.519 0.213 0.000 1.227 138 W CA 1.990 59.481 57.345 0.243 0.000 1.269 138 W CB -0.931 28.745 29.460 0.360 0.000 1.155 138 W HN 0.211 nan 8.180 nan 0.000 0.484 139 Y N 1.504 121.777 120.300 -0.045 0.000 2.200 139 Y HA -0.202 4.348 4.550 -0.001 0.000 0.290 139 Y C 2.170 177.976 175.900 -0.157 0.000 1.137 139 Y CA 2.691 60.611 58.100 -0.301 0.000 1.163 139 Y CB -0.925 37.468 38.460 -0.111 0.000 0.988 139 Y HN 0.032 nan 8.280 nan 0.000 0.518 140 N N -0.709 118.018 118.700 0.045 0.000 2.216 140 N HA -0.163 4.576 4.740 -0.001 0.000 0.183 140 N C 1.681 177.139 175.510 -0.086 0.000 1.017 140 N CA 1.300 54.338 53.050 -0.020 0.000 0.861 140 N CB -0.043 38.493 38.487 0.082 0.000 0.986 140 N HN 0.351 nan 8.380 nan 0.000 0.428 141 Q N -0.408 119.364 119.800 -0.046 0.000 2.096 141 Q HA 0.037 4.376 4.340 -0.001 0.000 0.197 141 Q C 0.582 176.523 176.000 -0.099 0.000 0.964 141 Q CA 1.165 56.943 55.803 -0.041 0.000 0.838 141 Q CB -0.175 28.582 28.738 0.031 0.000 0.906 141 Q HN 0.427 nan 8.270 nan 0.000 0.444 142 T N -1.433 113.017 114.554 -0.173 0.000 3.514 142 T HA 0.279 4.628 4.350 -0.001 0.000 0.259 142 T C -2.244 172.231 174.700 -0.376 0.000 1.466 142 T CA -1.524 60.456 62.100 -0.199 0.000 1.562 142 T CB 1.103 69.915 68.868 -0.094 0.000 0.924 142 T HN -0.075 nan 8.240 nan 0.000 0.678 143 P HA -0.105 nan 4.420 nan 0.000 0.216 143 P C 1.222 178.251 177.300 -0.452 0.000 1.150 143 P CA 1.099 63.792 63.100 -0.678 0.000 0.837 143 P CB 0.212 31.524 31.700 -0.647 0.000 0.786 144 N N -0.070 118.465 118.700 -0.275 0.000 2.142 144 N HA -0.136 4.603 4.740 -0.001 0.000 0.186 144 N C 2.026 177.437 175.510 -0.165 0.000 1.023 144 N CA 0.976 53.913 53.050 -0.187 0.000 0.852 144 N CB -0.736 37.673 38.487 -0.131 0.000 0.998 144 N HN 0.229 nan 8.380 nan 0.000 0.424 145 R N 1.026 121.441 120.500 -0.143 0.000 2.075 145 R HA 0.019 4.359 4.340 -0.001 0.000 0.232 145 R C 2.043 178.298 176.300 -0.075 0.000 1.126 145 R CA 1.311 57.375 56.100 -0.059 0.000 0.963 145 R CB -0.236 30.081 30.300 0.028 0.000 0.858 145 R HN 0.130 nan 8.270 nan 0.000 0.435 146 A N 1.555 124.185 122.820 -0.318 0.000 1.892 146 A HA -0.211 4.108 4.320 -0.001 0.000 0.218 146 A C 2.059 179.548 177.584 -0.158 0.000 1.188 146 A CA 1.851 53.534 52.037 -0.589 0.000 0.631 146 A CB -0.457 17.784 19.000 -1.264 0.000 0.822 146 A HN 0.398 nan 8.150 nan 0.000 0.447 147 K N -0.803 119.541 120.400 -0.093 0.000 2.063 147 K HA -0.150 4.169 4.320 -0.001 0.000 0.208 147 K C 2.365 178.978 176.600 0.020 0.000 1.048 147 K CA 1.528 57.837 56.287 0.037 0.000 0.928 147 K CB -0.202 32.295 32.500 -0.005 0.000 0.713 147 K HN 0.410 nan 8.250 nan 0.000 0.442 148 R N 0.341 120.812 120.500 -0.049 0.000 2.073 148 R HA -0.120 4.219 4.340 -0.001 0.000 0.234 148 R C 2.316 178.664 176.300 0.079 0.000 1.134 148 R CA 1.446 57.480 56.100 -0.111 0.000 0.952 148 R CB -0.481 29.598 30.300 -0.367 0.000 0.850 148 R HN 0.035 nan 8.270 nan 0.000 0.433 149 V N 1.324 121.350 119.914 0.187 0.000 2.358 149 V HA -0.223 3.896 4.120 -0.001 0.000 0.246 149 V C 2.279 178.501 176.094 0.213 0.000 1.047 149 V CA 1.647 64.091 62.300 0.239 0.000 1.035 149 V CB -0.365 31.719 31.823 0.436 0.000 0.658 149 V HN 0.275 nan 8.190 nan 0.000 0.452 150 I N -0.073 120.695 120.570 0.330 0.000 2.226 150 I HA -0.232 3.938 4.170 -0.001 0.000 0.245 150 I C 2.532 178.786 176.117 0.228 0.000 1.100 150 I CA 1.774 63.299 61.300 0.375 0.000 1.374 150 I CB -0.546 37.635 38.000 0.302 0.000 1.057 150 I HN 0.303 nan 8.210 nan 0.000 0.413 151 T N -0.043 114.587 114.554 0.127 0.000 2.788 151 T HA -0.154 4.195 4.350 -0.001 0.000 0.268 151 T C 1.873 176.581 174.700 0.013 0.000 1.044 151 T CA 1.920 64.059 62.100 0.064 0.000 1.139 151 T CB -0.279 68.607 68.868 0.030 0.000 0.867 151 T HN 0.380 nan 8.240 nan 0.000 0.454 152 T N 1.555 116.100 114.554 -0.016 0.000 2.788 152 T HA -0.028 4.321 4.350 -0.001 0.000 0.268 152 T C 1.516 176.071 174.700 -0.242 0.000 1.044 152 T CA 0.957 62.956 62.100 -0.169 0.000 1.139 152 T CB -0.413 68.329 68.868 -0.210 0.000 0.867 152 T HN 0.270 nan 8.240 nan 0.000 0.454 153 F N 1.181 121.074 119.950 -0.094 0.000 2.206 153 F HA 0.154 4.681 4.527 -0.000 0.000 0.298 153 F C 2.550 178.212 175.800 -0.231 0.000 1.090 153 F CA 0.440 58.352 58.000 -0.147 0.000 1.323 153 F CB -0.376 38.643 39.000 0.032 0.000 1.028 153 F HN -0.032 nan 8.300 nan 0.000 0.492 154 R N -0.170 120.390 120.500 0.101 0.000 2.066 154 R HA -0.143 4.196 4.340 -0.001 0.000 0.232 154 R C 2.236 178.460 176.300 -0.126 0.000 1.131 154 R CA 2.066 58.202 56.100 0.059 0.000 0.955 154 R CB -0.397 29.965 30.300 0.105 0.000 0.851 154 R HN 0.408 nan 8.270 nan 0.000 0.432 155 T N -4.313 110.141 114.554 -0.166 0.000 3.040 155 T HA 0.147 4.497 4.350 -0.001 0.000 0.252 155 T C 1.283 175.799 174.700 -0.307 0.000 1.064 155 T CA 0.663 62.648 62.100 -0.192 0.000 1.110 155 T CB 0.506 69.309 68.868 -0.108 0.000 0.921 155 T HN 0.386 nan 8.240 nan 0.000 0.480 156 G N 1.831 110.388 108.800 -0.404 0.000 2.198 156 G HA2 -0.200 3.759 3.960 -0.001 0.000 0.260 156 G HA3 -0.200 3.759 3.960 -0.001 0.000 0.260 156 G C 0.220 174.882 174.900 -0.397 0.000 1.025 156 G CA 0.843 45.672 45.100 -0.451 0.000 0.769 156 G HN 1.300 nan 8.290 nan 0.000 0.507 157 T N -4.681 109.661 114.554 -0.353 0.000 2.887 157 T HA 0.579 4.929 4.350 -0.001 0.000 0.292 157 T C 0.316 174.824 174.700 -0.321 0.000 1.087 157 T CA -0.603 61.310 62.100 -0.312 0.000 1.009 157 T CB 1.280 70.078 68.868 -0.117 0.000 1.203 157 T HN 0.321 nan 8.240 nan 0.000 0.518 158 W N 0.534 121.833 121.300 -0.001 0.000 3.391 158 W HA 0.255 4.915 4.660 -0.001 0.000 0.372 158 W C 0.849 177.428 176.519 0.100 0.000 1.171 158 W CA -0.607 56.772 57.345 0.057 0.000 1.862 158 W CB -0.057 29.418 29.460 0.025 0.000 1.048 158 W HN 0.732 nan 8.180 nan 0.000 0.726 159 D N 0.962 121.484 120.400 0.204 0.000 2.133 159 D HA -0.219 4.420 4.640 -0.001 0.000 0.195 159 D C 2.239 178.608 176.300 0.115 0.000 0.997 159 D CA 1.786 55.867 54.000 0.135 0.000 0.840 159 D CB -0.550 40.286 40.800 0.060 0.000 0.947 159 D HN 0.205 nan 8.370 nan 0.000 0.452 160 A N -0.582 122.296 122.820 0.096 0.000 2.172 160 A HA -0.150 4.169 4.320 -0.001 0.000 0.216 160 A C 1.272 178.741 177.584 -0.192 0.000 1.154 160 A CA 0.864 52.861 52.037 -0.066 0.000 0.701 160 A CB -0.565 18.349 19.000 -0.143 0.000 0.789 160 A HN 0.291 nan 8.150 nan 0.000 0.465 161 Y N -0.411 119.952 120.300 0.104 0.000 2.467 161 Y HA 0.247 4.797 4.550 -0.001 0.000 0.250 161 Y C 0.935 176.864 175.900 0.048 0.000 1.155 161 Y CA -0.064 58.085 58.100 0.082 0.000 1.249 161 Y CB 0.387 38.919 38.460 0.119 0.000 1.146 161 Y HN 0.125 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.494 120.400 0.157 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.345 56.287 0.096 0.000 0.838 162 K CB 0.000 32.560 32.500 0.101 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543