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 3dll_1_P DATA FIRST_RESID 8 DATA SEQUENCE FRNKKQRKQQ VKLRKPGFAV AKYVRMSPRK VRLVVDVIRG KSVQDAEDLL DATA SEQUENCE RFIPRSASEP VAKVLNSAKA NALHNDEMLE DRLFVKEAYV DAGPTLKRLI DATA SEQUENCE PRARGSANII KKRTSHITII VAEKGNK 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 8 F HA 0.000 nan 4.527 nan 0.000 0.279 8 F C 0.000 175.799 175.800 -0.001 0.000 0.967 8 F CA 0.000 57.999 58.000 -0.001 0.000 1.383 8 F CB 0.000 39.000 39.000 -0.000 0.000 1.145 9 R N 0.884 121.168 120.500 -0.360 0.000 1.176 9 R HA -0.159 4.181 4.340 -0.000 0.000 0.008 9 R C -1.454 174.344 176.300 -0.836 0.000 0.962 9 R CA 1.726 57.633 56.100 -0.321 0.000 1.988 9 R CB -2.354 27.834 30.300 -0.185 0.000 0.113 9 R HN 1.402 nan 8.270 nan 0.000 0.733 10 N N -0.435 117.766 118.700 -0.833 0.000 3.533 10 N HA 0.152 4.892 4.740 -0.000 0.000 0.229 10 N C 0.330 175.603 175.510 -0.395 0.000 1.418 10 N CA 0.068 52.714 53.050 -0.673 0.000 0.880 10 N CB 0.129 38.424 38.487 -0.321 0.000 1.415 10 N HN 0.337 nan 8.380 nan 0.000 0.491 11 K N 0.489 120.735 120.400 -0.257 0.000 2.005 11 K HA -0.373 3.947 4.320 -0.000 0.000 0.229 11 K C 1.365 177.891 176.600 -0.123 0.000 1.050 11 K CA 1.768 57.970 56.287 -0.142 0.000 0.994 11 K CB -0.585 31.866 32.500 -0.082 0.000 0.736 11 K HN 0.635 nan 8.250 nan 0.000 0.448 12 K N 0.743 121.080 120.400 -0.105 0.000 2.148 12 K HA -0.290 4.030 4.320 -0.000 0.000 0.213 12 K C 2.420 178.969 176.600 -0.085 0.000 1.050 12 K CA 2.162 58.400 56.287 -0.081 0.000 0.932 12 K CB -0.000 32.457 32.500 -0.072 0.000 0.717 12 K HN 0.345 nan 8.250 nan 0.000 0.462 13 Q N -0.058 119.671 119.800 -0.119 0.000 1.922 13 Q HA -0.170 4.170 4.340 -0.000 0.000 0.201 13 Q C 2.231 178.177 176.000 -0.091 0.000 0.979 13 Q CA 1.355 57.094 55.803 -0.107 0.000 0.841 13 Q CB -0.570 28.083 28.738 -0.142 0.000 0.903 13 Q HN 0.381 nan 8.270 nan 0.000 0.431 14 R N 1.288 121.719 120.500 -0.115 0.000 2.196 14 R HA -0.245 4.095 4.340 -0.000 0.000 0.259 14 R C 2.069 178.338 176.300 -0.052 0.000 1.154 14 R CA 2.164 58.219 56.100 -0.076 0.000 0.976 14 R CB -0.133 30.119 30.300 -0.080 0.000 0.888 14 R HN 0.158 nan 8.270 nan 0.000 0.453 15 K N -0.237 120.129 120.400 -0.057 0.000 2.127 15 K HA -0.241 4.079 4.320 -0.000 0.000 0.208 15 K C 2.239 178.818 176.600 -0.035 0.000 1.047 15 K CA 2.402 58.664 56.287 -0.042 0.000 0.927 15 K CB -0.066 32.409 32.500 -0.042 0.000 0.716 15 K HN 0.548 nan 8.250 nan 0.000 0.450 16 Q N -0.128 119.649 119.800 -0.038 0.000 2.226 16 Q HA -0.080 4.260 4.340 -0.000 0.000 0.199 16 Q C 2.080 178.065 176.000 -0.025 0.000 0.945 16 Q CA 0.484 56.269 55.803 -0.029 0.000 0.861 16 Q CB -0.070 28.650 28.738 -0.029 0.000 0.953 16 Q HN 0.291 nan 8.270 nan 0.000 0.490 17 Q N 1.041 120.824 119.800 -0.029 0.000 2.234 17 Q HA -0.101 4.239 4.340 -0.000 0.000 0.206 17 Q C -0.392 175.600 176.000 -0.014 0.000 0.980 17 Q CA 0.941 56.732 55.803 -0.020 0.000 0.869 17 Q CB 0.429 29.153 28.738 -0.023 0.000 0.912 17 Q HN 0.173 nan 8.270 nan 0.000 0.436 18 V N 1.972 121.876 119.914 -0.017 0.000 2.555 18 V HA 0.265 4.385 4.120 -0.000 0.000 0.283 18 V C -0.647 175.437 176.094 -0.016 0.000 1.020 18 V CA -0.735 61.557 62.300 -0.012 0.000 0.883 18 V CB 1.597 33.416 31.823 -0.006 0.000 1.030 18 V HN 0.111 nan 8.190 nan 0.000 0.448 19 K N 3.147 123.537 120.400 -0.016 0.000 2.180 19 K HA 0.499 4.819 4.320 -0.000 0.000 0.251 19 K C -0.796 175.791 176.600 -0.021 0.000 1.014 19 K CA -0.585 55.689 56.287 -0.020 0.000 0.913 19 K CB 0.776 33.264 32.500 -0.020 0.000 1.008 19 K HN 0.340 nan 8.250 nan 0.000 0.490 20 L N 3.527 124.732 121.223 -0.030 0.000 2.276 20 L HA 0.347 4.687 4.340 -0.000 0.000 0.286 20 L C 0.121 176.963 176.870 -0.047 0.000 1.024 20 L CA -0.151 54.668 54.840 -0.035 0.000 0.826 20 L CB 1.182 43.216 42.059 -0.041 0.000 1.211 20 L HN 0.609 nan 8.230 nan 0.000 0.422 21 R N 3.361 123.839 120.500 -0.037 0.000 2.720 21 R HA 0.564 4.904 4.340 -0.000 0.000 0.272 21 R C -0.516 175.754 176.300 -0.049 0.000 0.991 21 R CA -0.857 55.217 56.100 -0.043 0.000 1.010 21 R CB 2.183 32.471 30.300 -0.020 0.000 1.141 21 R HN 0.462 nan 8.270 nan 0.000 0.494 22 K N 1.672 122.032 120.400 -0.066 0.000 2.656 22 K HA 0.368 4.688 4.320 -0.000 0.000 0.241 22 K C -2.727 173.891 176.600 0.030 0.000 0.967 22 K CA -1.661 54.599 56.287 -0.045 0.000 0.946 22 K CB 2.054 34.429 32.500 -0.209 0.000 1.164 22 K HN 0.318 nan 8.250 nan 0.000 0.459 23 P HA 0.187 nan 4.420 nan 0.000 0.288 23 P C 0.514 177.878 177.300 0.108 0.000 1.267 23 P CA 0.204 63.351 63.100 0.079 0.000 0.815 23 P CB 1.466 33.200 31.700 0.056 0.000 0.989 24 G N 1.786 110.645 108.800 0.099 0.000 2.162 24 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.260 24 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.260 24 G C -0.276 174.670 174.900 0.078 0.000 0.976 24 G CA -0.068 45.073 45.100 0.069 0.000 0.655 24 G HN 0.587 nan 8.290 nan 0.000 0.533 25 F N 1.423 121.351 119.950 -0.036 0.000 2.408 25 F HA 0.666 5.193 4.527 -0.000 0.000 0.344 25 F C 0.228 175.995 175.800 -0.055 0.000 1.112 25 F CA -0.134 57.832 58.000 -0.055 0.000 1.096 25 F CB 1.241 40.217 39.000 -0.040 0.000 1.129 25 F HN 0.471 nan 8.300 nan 0.000 0.486 26 A N 5.668 128.455 122.820 -0.054 0.000 2.549 26 A HA 0.714 5.034 4.320 -0.000 0.000 0.297 26 A C -1.910 175.540 177.584 -0.224 0.000 1.061 26 A CA -0.639 51.424 52.037 0.044 0.000 0.690 26 A CB 1.733 20.712 19.000 -0.035 0.000 1.287 26 A HN 0.905 nan 8.150 nan 0.000 0.402 27 V N 0.417 120.338 119.914 0.012 0.000 3.040 27 V HA 0.895 5.015 4.120 -0.000 0.000 0.312 27 V C -0.550 175.530 176.094 -0.024 0.000 1.115 27 V CA 0.015 62.293 62.300 -0.036 0.000 0.998 27 V CB 2.113 34.029 31.823 0.156 0.000 1.042 27 V HN 2.052 nan 8.190 nan 0.000 0.433 28 A N 4.741 127.540 122.820 -0.034 0.000 2.802 28 A HA 0.534 4.854 4.320 -0.000 0.000 0.344 28 A C -0.095 177.505 177.584 0.027 0.000 1.215 28 A CA -0.567 51.467 52.037 -0.005 0.000 0.821 28 A CB 0.044 19.040 19.000 -0.006 0.000 1.099 28 A HN 0.732 nan 8.150 nan 0.000 0.479 29 K N 1.646 122.013 120.400 -0.056 0.000 2.378 29 K HA 0.266 4.586 4.320 -0.000 0.000 0.288 29 K C -0.776 175.723 176.600 -0.168 0.000 1.057 29 K CA 0.088 56.237 56.287 -0.230 0.000 0.971 29 K CB 0.115 32.248 32.500 -0.611 0.000 0.975 29 K HN 0.638 nan 8.250 nan 0.000 0.475 30 Y N -1.515 118.984 120.300 0.332 0.000 4.937 30 Y HA -0.241 4.309 4.550 0.000 0.000 0.256 30 Y C 0.175 176.086 175.900 0.019 0.000 0.944 30 Y CA -0.274 57.875 58.100 0.083 0.000 1.947 30 Y CB -2.588 35.934 38.460 0.102 0.000 1.429 30 Y HN 0.334 nan 8.280 nan 0.000 0.597 31 V N 2.553 122.532 119.914 0.109 0.000 2.506 31 V HA -0.145 3.975 4.120 -0.000 0.000 0.296 31 V C 1.467 177.586 176.094 0.042 0.000 1.004 31 V CA 0.164 62.502 62.300 0.062 0.000 1.150 31 V CB 0.434 32.273 31.823 0.027 0.000 0.911 31 V HN 0.203 nan 8.190 nan 0.000 0.476 32 R N 6.421 126.948 120.500 0.045 0.000 3.152 32 R HA 0.288 4.628 4.340 -0.000 0.000 0.209 32 R C -0.430 175.876 176.300 0.010 0.000 1.649 32 R CA 0.410 56.526 56.100 0.027 0.000 1.185 32 R CB -0.392 29.922 30.300 0.025 0.000 1.258 32 R HN 0.691 nan 8.270 nan 0.000 0.656 33 M N -0.321 119.280 119.600 0.002 0.000 2.465 33 M HA 0.085 4.565 4.480 -0.000 0.000 0.284 33 M C -0.262 176.032 176.300 -0.010 0.000 1.212 33 M CA -0.685 54.613 55.300 -0.003 0.000 0.910 33 M CB 2.297 34.895 32.600 -0.003 0.000 1.725 33 M HN -0.010 nan 8.290 nan 0.000 0.477 34 S N 2.486 118.181 115.700 -0.007 0.000 2.443 34 S HA 0.210 4.680 4.470 -0.000 0.000 0.284 34 S C -1.810 172.784 174.600 -0.009 0.000 1.206 34 S CA -1.051 57.144 58.200 -0.009 0.000 1.074 34 S CB 0.349 63.546 63.200 -0.005 0.000 0.963 34 S HN 0.380 nan 8.310 nan 0.000 0.501 35 P HA -0.295 nan 4.420 nan 0.000 0.214 35 P C 1.568 178.867 177.300 -0.001 0.000 0.989 35 P CA 1.615 64.710 63.100 -0.008 0.000 1.008 35 P CB -0.062 31.634 31.700 -0.007 0.000 0.747 36 R N -0.325 120.175 120.500 -0.000 0.000 2.224 36 R HA -0.317 4.023 4.340 -0.000 0.000 0.251 36 R C 2.329 178.630 176.300 0.002 0.000 1.123 36 R CA 2.680 58.782 56.100 0.002 0.000 0.944 36 R CB -0.789 29.511 30.300 0.001 0.000 0.910 36 R HN 0.027 nan 8.270 nan 0.000 0.440 37 K N 0.175 120.575 120.400 -0.000 0.000 2.107 37 K HA -0.185 4.135 4.320 -0.000 0.000 0.211 37 K C 1.743 178.343 176.600 0.000 0.000 1.049 37 K CA 2.274 58.561 56.287 -0.000 0.000 0.927 37 K CB -0.189 32.310 32.500 -0.001 0.000 0.714 37 K HN 0.255 nan 8.250 nan 0.000 0.452 38 V N 0.069 119.982 119.914 -0.001 0.000 2.492 38 V HA -0.071 4.049 4.120 -0.000 0.000 0.241 38 V C 2.379 178.473 176.094 0.000 0.000 1.041 38 V CA 1.126 63.425 62.300 -0.002 0.000 1.057 38 V CB -0.441 31.380 31.823 -0.005 0.000 0.711 38 V HN 0.167 nan 8.190 nan 0.000 0.468 39 R N 0.358 120.861 120.500 0.005 0.000 2.168 39 R HA -0.260 4.080 4.340 -0.000 0.000 0.242 39 R C 2.113 178.417 176.300 0.006 0.000 1.123 39 R CA 2.121 58.227 56.100 0.010 0.000 0.928 39 R CB -1.372 28.937 30.300 0.014 0.000 0.873 39 R HN 0.342 nan 8.270 nan 0.000 0.434 40 L N -0.503 120.724 121.223 0.005 0.000 2.184 40 L HA -0.427 3.913 4.340 -0.000 0.000 0.236 40 L C 2.197 179.069 176.870 0.005 0.000 1.120 40 L CA 2.129 56.972 54.840 0.005 0.000 0.844 40 L CB -0.788 41.274 42.059 0.005 0.000 0.932 40 L HN 0.116 nan 8.230 nan 0.000 0.450 41 V N -1.049 118.866 119.914 0.002 0.000 2.232 41 V HA -0.241 3.879 4.120 -0.000 0.000 0.237 41 V C 1.660 177.752 176.094 -0.003 0.000 1.035 41 V CA 1.441 63.742 62.300 0.001 0.000 0.988 41 V CB -0.399 31.423 31.823 -0.002 0.000 0.636 41 V HN 0.218 nan 8.190 nan 0.000 0.456 42 V N 1.770 121.678 119.914 -0.011 0.000 2.850 42 V HA -0.173 3.947 4.120 -0.000 0.000 0.275 42 V C 0.749 176.835 176.094 -0.013 0.000 1.251 42 V CA 1.578 63.864 62.300 -0.022 0.000 1.328 42 V CB -1.800 30.005 31.823 -0.029 0.000 1.063 42 V HN 0.633 nan 8.190 nan 0.000 0.452 43 D N -1.457 118.939 120.400 -0.006 0.000 2.348 43 D HA 0.060 4.700 4.640 -0.000 0.000 0.283 43 D C 1.669 177.970 176.300 0.001 0.000 1.096 43 D CA 0.925 54.925 54.000 -0.000 0.000 0.863 43 D CB 0.415 41.218 40.800 0.005 0.000 1.465 43 D HN 0.423 nan 8.370 nan 0.000 0.515 44 V N 0.088 120.004 119.914 0.003 0.000 2.298 44 V HA -0.063 4.057 4.120 -0.000 0.000 0.226 44 V C 2.158 178.255 176.094 0.005 0.000 1.053 44 V CA 0.326 62.631 62.300 0.008 0.000 1.029 44 V CB -1.003 30.828 31.823 0.014 0.000 0.659 44 V HN -0.094 nan 8.190 nan 0.000 0.470 45 I N 0.425 120.997 120.570 0.003 0.000 3.256 45 I HA -0.338 3.832 4.170 -0.000 0.000 0.193 45 I C 1.910 178.018 176.117 -0.014 0.000 0.822 45 I CA 2.040 63.337 61.300 -0.004 0.000 1.104 45 I CB -0.938 37.051 38.000 -0.018 0.000 0.853 45 I HN 0.572 nan 8.210 nan 0.000 0.331 46 R N 0.620 121.102 120.500 -0.031 0.000 2.695 46 R HA 0.058 4.398 4.340 -0.000 0.000 0.304 46 R C 1.087 177.370 176.300 -0.027 0.000 0.836 46 R CA 1.169 57.242 56.100 -0.046 0.000 1.135 46 R CB -0.553 29.724 30.300 -0.037 0.000 0.882 46 R HN 0.729 nan 8.270 nan 0.000 0.413 47 G N 3.433 112.206 108.800 -0.045 0.000 2.397 47 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.211 47 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.211 47 G C -0.388 174.560 174.900 0.080 0.000 1.077 47 G CA 0.140 45.241 45.100 0.001 0.000 0.649 47 G HN 0.646 nan 8.290 nan 0.000 0.511 48 K N 1.476 121.914 120.400 0.064 0.000 2.118 48 K HA 0.590 4.910 4.320 -0.000 0.000 0.240 48 K C 0.527 177.204 176.600 0.128 0.000 1.035 48 K CA 0.200 56.543 56.287 0.095 0.000 0.899 48 K CB 0.385 32.919 32.500 0.057 0.000 1.085 48 K HN 0.576 nan 8.250 nan 0.000 0.498 49 S N 0.095 115.865 115.700 0.117 0.000 2.546 49 S HA -0.068 4.402 4.470 -0.000 0.000 0.290 49 S C 1.216 175.868 174.600 0.086 0.000 1.290 49 S CA -0.342 57.926 58.200 0.114 0.000 1.069 49 S CB 0.300 63.539 63.200 0.065 0.000 0.846 49 S HN 0.472 nan 8.310 nan 0.000 0.495 50 V N 4.972 124.941 119.914 0.093 0.000 2.794 50 V HA -0.185 3.935 4.120 -0.000 0.000 0.260 50 V C 2.231 178.349 176.094 0.040 0.000 1.103 50 V CA 2.677 65.009 62.300 0.054 0.000 1.125 50 V CB -0.792 31.062 31.823 0.052 0.000 0.702 50 V HN 1.035 nan 8.190 nan 0.000 0.494 51 Q N -1.015 118.811 119.800 0.044 0.000 2.123 51 Q HA -0.145 4.195 4.340 -0.000 0.000 0.196 51 Q C 1.856 177.880 176.000 0.041 0.000 0.958 51 Q CA 1.651 57.476 55.803 0.037 0.000 0.841 51 Q CB -0.139 28.620 28.738 0.035 0.000 0.915 51 Q HN 0.633 nan 8.270 nan 0.000 0.455 52 D N 1.205 121.631 120.400 0.043 0.000 2.088 52 D HA -0.199 4.441 4.640 -0.000 0.000 0.191 52 D C 1.880 178.207 176.300 0.045 0.000 0.992 52 D CA 1.829 55.856 54.000 0.045 0.000 0.831 52 D CB -0.707 40.118 40.800 0.042 0.000 0.973 52 D HN 0.424 nan 8.370 nan 0.000 0.447 53 A N 1.151 123.993 122.820 0.037 0.000 1.894 53 A HA -0.343 3.977 4.320 -0.000 0.000 0.220 53 A C 2.074 179.674 177.584 0.027 0.000 1.237 53 A CA 2.439 54.491 52.037 0.025 0.000 0.660 53 A CB -1.039 17.966 19.000 0.009 0.000 0.835 53 A HN 0.336 nan 8.150 nan 0.000 0.461 54 E N -0.889 119.326 120.200 0.025 0.000 2.208 54 E HA -0.252 4.098 4.350 -0.000 0.000 0.202 54 E C 0.409 177.031 176.600 0.036 0.000 1.014 54 E CA 1.601 58.014 56.400 0.021 0.000 0.819 54 E CB -0.137 29.577 29.700 0.022 0.000 0.735 54 E HN 0.648 nan 8.360 nan 0.000 0.469 55 D N -1.226 119.214 120.400 0.066 0.000 2.431 55 D HA 0.101 4.741 4.640 -0.000 0.000 0.213 55 D C 1.486 177.904 176.300 0.197 0.000 1.130 55 D CA -0.030 54.044 54.000 0.125 0.000 0.834 55 D CB 0.421 41.305 40.800 0.140 0.000 0.985 55 D HN 0.203 nan 8.370 nan 0.000 0.504 56 L N -0.071 121.229 121.223 0.128 0.000 2.121 56 L HA 0.071 4.411 4.340 -0.000 0.000 0.200 56 L C 2.390 179.342 176.870 0.137 0.000 1.077 56 L CA 0.282 55.204 54.840 0.137 0.000 0.766 56 L CB -0.405 41.697 42.059 0.073 0.000 0.931 56 L HN -0.031 nan 8.230 nan 0.000 0.452 57 L N 0.265 121.528 121.223 0.068 0.000 2.040 57 L HA -0.361 3.979 4.340 -0.000 0.000 0.228 57 L C 2.640 179.513 176.870 0.004 0.000 1.092 57 L CA 1.867 56.724 54.840 0.028 0.000 0.805 57 L CB -0.824 41.235 42.059 -0.000 0.000 0.905 57 L HN 0.376 nan 8.230 nan 0.000 0.443 58 R N -0.801 119.679 120.500 -0.033 0.000 2.417 58 R HA -0.174 4.166 4.340 -0.000 0.000 0.220 58 R C 1.124 177.145 176.300 -0.464 0.000 1.128 58 R CA 1.217 57.180 56.100 -0.230 0.000 1.048 58 R CB 0.024 30.163 30.300 -0.268 0.000 0.835 58 R HN 0.347 nan 8.270 nan 0.000 0.483 59 F N -1.535 118.413 119.950 -0.003 0.000 2.925 59 F HA 0.291 4.818 4.527 -0.000 0.000 0.355 59 F C 0.164 175.963 175.800 -0.003 0.000 1.073 59 F CA -0.691 57.307 58.000 -0.002 0.000 1.127 59 F CB 0.640 39.639 39.000 -0.001 0.000 1.123 59 F HN -0.179 nan 8.300 nan 0.000 0.551 60 I N 3.347 124.002 120.570 0.141 0.000 2.421 60 I HA 0.064 4.234 4.170 -0.000 0.000 0.291 60 I C -1.334 174.813 176.117 0.050 0.000 1.089 60 I CA -1.337 60.014 61.300 0.084 0.000 1.354 60 I CB 0.602 38.635 38.000 0.055 0.000 1.413 60 I HN -0.112 nan 8.210 nan 0.000 0.513 61 P HA -0.208 nan 4.420 nan 0.000 0.219 61 P C 0.279 177.589 177.300 0.016 0.000 1.153 61 P CA 1.286 64.406 63.100 0.032 0.000 0.865 61 P CB 0.009 31.729 31.700 0.033 0.000 0.788 62 R N -0.497 120.012 120.500 0.014 0.000 2.827 62 R HA 0.100 4.440 4.340 -0.000 0.000 0.269 62 R C 1.341 177.642 176.300 0.001 0.000 1.048 62 R CA 0.516 56.620 56.100 0.007 0.000 1.173 62 R CB -1.063 29.241 30.300 0.006 0.000 1.070 62 R HN 0.178 nan 8.270 nan 0.000 0.498 63 S N -1.114 114.585 115.700 -0.001 0.000 2.597 63 S HA 0.172 4.642 4.470 -0.000 0.000 0.224 63 S C 1.140 175.737 174.600 -0.006 0.000 0.955 63 S CA 0.051 58.248 58.200 -0.005 0.000 0.933 63 S CB 0.400 63.597 63.200 -0.004 0.000 0.788 63 S HN 0.614 nan 8.310 nan 0.000 0.488 64 A N 1.361 124.178 122.820 -0.005 0.000 2.095 64 A HA 0.308 4.628 4.320 -0.000 0.000 0.212 64 A C 2.158 179.736 177.584 -0.011 0.000 1.162 64 A CA 0.600 52.632 52.037 -0.007 0.000 0.753 64 A CB -0.750 18.247 19.000 -0.006 0.000 0.840 64 A HN 0.451 nan 8.150 nan 0.000 0.468 65 S N -0.119 115.575 115.700 -0.010 0.000 2.380 65 S HA -0.253 4.217 4.470 -0.000 0.000 0.229 65 S C 1.964 176.551 174.600 -0.021 0.000 1.043 65 S CA 1.963 60.155 58.200 -0.013 0.000 1.038 65 S CB -0.183 63.011 63.200 -0.011 0.000 0.872 65 S HN 0.806 nan 8.310 nan 0.000 0.456 66 E N 0.667 120.854 120.200 -0.021 0.000 2.005 66 E HA -0.072 4.278 4.350 -0.000 0.000 0.191 66 E C -0.836 175.751 176.600 -0.021 0.000 0.987 66 E CA 1.023 57.408 56.400 -0.024 0.000 0.814 66 E CB -0.767 28.920 29.700 -0.022 0.000 0.772 66 E HN 0.298 nan 8.360 nan 0.000 0.453 67 P HA -0.235 nan 4.420 nan 0.000 0.217 67 P C 1.602 178.887 177.300 -0.024 0.000 1.162 67 P CA 1.643 64.734 63.100 -0.014 0.000 0.901 67 P CB -0.091 31.604 31.700 -0.009 0.000 0.793 68 V N -0.247 119.651 119.914 -0.027 0.000 2.332 68 V HA -0.290 3.830 4.120 -0.000 0.000 0.248 68 V C 2.479 178.549 176.094 -0.041 0.000 1.055 68 V CA 2.224 64.501 62.300 -0.038 0.000 1.038 68 V CB -1.821 29.981 31.823 -0.034 0.000 0.651 68 V HN 0.142 nan 8.190 nan 0.000 0.450 69 A N -0.172 122.628 122.820 -0.033 0.000 1.834 69 A HA -0.287 4.033 4.320 -0.000 0.000 0.216 69 A C 2.234 179.797 177.584 -0.035 0.000 1.203 69 A CA 2.181 54.199 52.037 -0.033 0.000 0.621 69 A CB -0.692 18.289 19.000 -0.033 0.000 0.841 69 A HN 0.477 nan 8.150 nan 0.000 0.446 70 K N -0.778 119.603 120.400 -0.031 0.000 2.385 70 K HA -0.178 4.142 4.320 -0.000 0.000 0.202 70 K C 1.668 178.248 176.600 -0.033 0.000 1.044 70 K CA 1.515 57.785 56.287 -0.028 0.000 0.933 70 K CB -0.376 32.111 32.500 -0.021 0.000 0.744 70 K HN 0.404 nan 8.250 nan 0.000 0.479 71 V N 0.137 120.024 119.914 -0.045 0.000 2.581 71 V HA -0.145 3.975 4.120 -0.000 0.000 0.240 71 V C 1.920 177.973 176.094 -0.068 0.000 1.054 71 V CA 0.599 62.863 62.300 -0.061 0.000 1.076 71 V CB -0.312 31.459 31.823 -0.087 0.000 0.748 71 V HN 0.171 nan 8.190 nan 0.000 0.474 72 L N 1.289 122.471 121.223 -0.069 0.000 1.965 72 L HA -0.287 4.053 4.340 -0.000 0.000 0.226 72 L C 2.234 179.078 176.870 -0.044 0.000 1.083 72 L CA 2.793 57.595 54.840 -0.065 0.000 0.790 72 L CB -1.062 40.967 42.059 -0.049 0.000 0.898 72 L HN 0.446 nan 8.230 nan 0.000 0.439 73 N N -0.757 117.925 118.700 -0.031 0.000 2.055 73 N HA -0.314 4.426 4.740 -0.000 0.000 0.200 73 N C 1.973 177.471 175.510 -0.020 0.000 1.037 73 N CA 2.188 55.226 53.050 -0.021 0.000 0.881 73 N CB -0.697 37.778 38.487 -0.020 0.000 1.075 73 N HN 0.514 nan 8.380 nan 0.000 0.470 74 S N -1.466 114.220 115.700 -0.024 0.000 2.571 74 S HA 0.012 4.482 4.470 -0.000 0.000 0.245 74 S C 1.310 175.902 174.600 -0.013 0.000 0.976 74 S CA 0.977 59.166 58.200 -0.019 0.000 0.954 74 S CB -0.482 62.707 63.200 -0.019 0.000 0.756 74 S HN 0.499 nan 8.310 nan 0.000 0.535 75 A N 0.814 123.618 122.820 -0.026 0.000 2.303 75 A HA 0.291 4.611 4.320 -0.000 0.000 0.217 75 A C 1.777 179.359 177.584 -0.004 0.000 1.205 75 A CA 0.415 52.435 52.037 -0.028 0.000 0.875 75 A CB -0.024 18.927 19.000 -0.082 0.000 0.910 75 A HN 0.717 nan 8.150 nan 0.000 0.501 76 K N -1.626 118.776 120.400 0.003 0.000 2.412 76 K HA 0.459 4.779 4.320 -0.000 0.000 0.202 76 K C 1.280 177.897 176.600 0.027 0.000 1.102 76 K CA 0.783 57.082 56.287 0.020 0.000 1.027 76 K CB 0.105 32.616 32.500 0.018 0.000 0.931 76 K HN 0.098 nan 8.250 nan 0.000 0.557 77 A N 1.194 124.023 122.820 0.015 0.000 2.235 77 A HA 0.058 4.378 4.320 -0.000 0.000 0.208 77 A C 0.859 178.459 177.584 0.026 0.000 1.172 77 A CA 0.680 52.722 52.037 0.008 0.000 0.786 77 A CB -0.295 18.695 19.000 -0.017 0.000 0.804 77 A HN 0.371 nan 8.150 nan 0.000 0.479 78 N N -1.156 117.571 118.700 0.046 0.000 2.297 78 N HA 0.192 4.932 4.740 -0.000 0.000 0.208 78 N C 1.490 177.049 175.510 0.081 0.000 1.176 78 N CA 0.827 53.920 53.050 0.073 0.000 0.882 78 N CB -0.122 38.405 38.487 0.068 0.000 1.134 78 N HN 0.283 nan 8.380 nan 0.000 0.489 79 A N 0.804 123.662 122.820 0.064 0.000 2.015 79 A HA 0.083 4.403 4.320 -0.000 0.000 0.219 79 A C 1.793 179.415 177.584 0.064 0.000 1.163 79 A CA 0.894 52.967 52.037 0.061 0.000 0.646 79 A CB -0.294 18.738 19.000 0.053 0.000 0.806 79 A HN 0.128 nan 8.150 nan 0.000 0.448 80 L N -2.665 118.603 121.223 0.074 0.000 2.292 80 L HA 0.094 4.434 4.340 -0.000 0.000 0.196 80 L C 2.374 179.303 176.870 0.099 0.000 1.246 80 L CA 0.939 55.824 54.840 0.075 0.000 0.864 80 L CB -1.333 40.771 42.059 0.075 0.000 1.044 80 L HN 0.486 nan 8.230 nan 0.000 0.504 81 H N 0.954 120.032 119.070 0.014 0.000 2.371 81 H HA -0.245 4.311 4.556 -0.000 0.000 0.292 81 H C 2.064 177.399 175.328 0.012 0.000 1.066 81 H CA 2.658 58.712 56.048 0.011 0.000 1.153 81 H CB -0.040 29.728 29.762 0.010 0.000 1.375 81 H HN 0.226 nan 8.280 nan 0.000 0.558 82 N N 0.068 118.926 118.700 0.264 0.000 2.364 82 N HA -0.105 4.635 4.740 -0.000 0.000 0.183 82 N C 0.299 175.843 175.510 0.056 0.000 1.022 82 N CA 1.475 54.613 53.050 0.146 0.000 0.883 82 N CB 0.109 38.688 38.487 0.153 0.000 0.965 82 N HN 0.537 nan 8.380 nan 0.000 0.438 83 D N -0.088 120.344 120.400 0.053 0.000 2.556 83 D HA 0.042 4.682 4.640 -0.000 0.000 0.237 83 D C -0.848 175.467 176.300 0.025 0.000 1.296 83 D CA -0.048 53.973 54.000 0.035 0.000 0.807 83 D CB 0.520 41.349 40.800 0.048 0.000 1.084 83 D HN 0.185 nan 8.370 nan 0.000 0.510 84 E N 0.753 120.962 120.200 0.015 0.000 3.730 84 E HA -0.211 4.139 4.350 -0.000 0.000 0.210 84 E C -0.377 176.236 176.600 0.022 0.000 2.009 84 E CA 0.705 57.111 56.400 0.010 0.000 0.925 84 E CB -0.815 28.884 29.700 -0.001 0.000 0.994 84 E HN 0.318 nan 8.360 nan 0.000 0.339 85 M N 1.380 120.997 119.600 0.029 0.000 2.534 85 M HA 0.240 4.720 4.480 -0.000 0.000 0.280 85 M C -1.278 175.041 176.300 0.031 0.000 1.217 85 M CA -1.107 54.213 55.300 0.034 0.000 0.893 85 M CB 1.356 33.984 32.600 0.047 0.000 1.730 85 M HN 0.141 nan 8.290 nan 0.000 0.483 86 L N 2.548 123.788 121.223 0.028 0.000 2.623 86 L HA 0.028 4.368 4.340 -0.000 0.000 0.281 86 L C 1.275 178.163 176.870 0.029 0.000 1.150 86 L CA 0.564 55.417 54.840 0.022 0.000 0.965 86 L CB -0.500 41.566 42.059 0.013 0.000 1.303 86 L HN 0.658 nan 8.230 nan 0.000 0.467 87 E N -0.849 119.369 120.200 0.030 0.000 2.455 87 E HA -0.193 4.157 4.350 -0.000 0.000 0.202 87 E C 0.189 176.806 176.600 0.029 0.000 1.045 87 E CA 1.091 57.511 56.400 0.033 0.000 0.872 87 E CB -0.100 29.619 29.700 0.031 0.000 0.792 87 E HN 0.424 nan 8.360 nan 0.000 0.542 88 D N 0.487 120.899 120.400 0.021 0.000 2.738 88 D HA 0.227 4.867 4.640 -0.000 0.000 0.246 88 D C -0.630 175.675 176.300 0.008 0.000 1.270 88 D CA -0.090 53.919 54.000 0.015 0.000 0.833 88 D CB 0.147 40.953 40.800 0.009 0.000 1.040 88 D HN 0.159 nan 8.370 nan 0.000 0.487 89 R N 0.785 121.296 120.500 0.018 0.000 2.884 89 R HA 0.142 4.482 4.340 -0.000 0.000 0.185 89 R C -1.636 174.699 176.300 0.058 0.000 1.467 89 R CA -0.151 55.951 56.100 0.005 0.000 0.984 89 R CB -0.603 29.684 30.300 -0.022 0.000 1.503 89 R HN -0.012 nan 8.270 nan 0.000 0.553 90 L N 5.208 126.496 121.223 0.108 0.000 2.725 90 L HA 0.392 4.732 4.340 -0.000 0.000 0.270 90 L C 0.134 177.186 176.870 0.304 0.000 1.422 90 L CA -1.011 53.948 54.840 0.198 0.000 0.770 90 L CB 0.012 42.137 42.059 0.111 0.000 1.081 90 L HN 0.214 nan 8.230 nan 0.000 0.527 91 F N -0.485 119.464 119.950 -0.002 0.000 2.646 91 F HA 0.122 4.649 4.527 -0.000 0.000 0.321 91 F C 0.564 176.357 175.800 -0.012 0.000 1.241 91 F CA -0.812 57.185 58.000 -0.004 0.000 1.365 91 F CB -0.213 38.786 39.000 -0.001 0.000 1.143 91 F HN -0.174 nan 8.300 nan 0.000 0.601 92 V N 2.705 122.588 119.914 -0.052 0.000 2.222 92 V HA 0.074 4.194 4.120 -0.000 0.000 0.253 92 V C 1.535 177.345 176.094 -0.473 0.000 1.210 92 V CA -0.288 61.882 62.300 -0.216 0.000 1.079 92 V CB -0.262 31.497 31.823 -0.106 0.000 1.265 92 V HN 0.902 nan 8.190 nan 0.000 0.494 93 K N 2.954 122.895 120.400 -0.766 0.000 2.032 93 K HA -0.085 4.235 4.320 -0.000 0.000 0.209 93 K C 0.676 177.049 176.600 -0.379 0.000 1.048 93 K CA 1.464 57.256 56.287 -0.824 0.000 0.927 93 K CB 0.352 32.469 32.500 -0.639 0.000 0.712 93 K HN 0.677 nan 8.250 nan 0.000 0.441 94 E N -1.659 118.370 120.200 -0.284 0.000 2.366 94 E HA 0.536 4.886 4.350 -0.000 0.000 0.278 94 E C -2.061 174.382 176.600 -0.261 0.000 0.923 94 E CA -0.744 55.541 56.400 -0.192 0.000 0.761 94 E CB 2.309 31.928 29.700 -0.134 0.000 1.231 94 E HN 0.270 nan 8.360 nan 0.000 0.443 95 A N 2.343 125.026 122.820 -0.228 0.000 2.555 95 A HA 0.674 4.994 4.320 -0.000 0.000 0.297 95 A C -1.983 175.492 177.584 -0.181 0.000 1.060 95 A CA -0.637 51.212 52.037 -0.313 0.000 0.710 95 A CB 0.733 19.621 19.000 -0.186 0.000 1.282 95 A HN 0.588 nan 8.150 nan 0.000 0.399 96 Y N -1.651 118.590 120.300 -0.098 0.000 2.713 96 Y HA 0.732 5.282 4.550 0.000 0.000 0.335 96 Y C -1.452 174.416 175.900 -0.053 0.000 1.222 96 Y CA -1.789 56.272 58.100 -0.065 0.000 1.061 96 Y CB 0.898 39.326 38.460 -0.052 0.000 1.314 96 Y HN 0.677 nan 8.280 nan 0.000 0.453 97 V N 2.753 122.821 119.914 0.257 0.000 2.498 97 V HA 0.314 4.434 4.120 -0.000 0.000 0.283 97 V C -1.008 175.165 176.094 0.131 0.000 1.015 97 V CA -0.739 61.659 62.300 0.163 0.000 0.867 97 V CB 0.950 32.812 31.823 0.065 0.000 1.025 97 V HN 0.801 nan 8.190 nan 0.000 0.441 98 D N 2.684 123.180 120.400 0.161 0.000 2.411 98 D HA 0.572 5.212 4.640 -0.000 0.000 0.251 98 D C 0.460 176.791 176.300 0.052 0.000 1.201 98 D CA -0.135 53.920 54.000 0.090 0.000 0.996 98 D CB 1.724 42.589 40.800 0.108 0.000 1.101 98 D HN 0.644 nan 8.370 nan 0.000 0.504 99 A N 0.335 123.169 122.820 0.023 0.000 2.354 99 A HA 0.544 4.864 4.320 -0.000 0.000 0.281 99 A C 0.748 178.269 177.584 -0.106 0.000 1.174 99 A CA -0.217 51.799 52.037 -0.035 0.000 0.828 99 A CB 0.079 19.073 19.000 -0.009 0.000 1.099 99 A HN 0.455 nan 8.150 nan 0.000 0.516 100 G N 2.649 111.275 108.800 -0.289 0.000 2.653 100 G HA2 0.479 4.439 3.960 -0.000 0.000 0.265 100 G HA3 0.479 4.439 3.960 -0.000 0.000 0.265 100 G C -1.906 172.972 174.900 -0.037 0.000 1.237 100 G CA -0.934 43.935 45.100 -0.385 0.000 0.946 100 G HN 0.625 nan 8.290 nan 0.000 0.522 101 P HA 0.255 nan 4.420 nan 0.000 0.277 101 P C -0.559 176.755 177.300 0.023 0.000 1.276 101 P CA -0.036 63.104 63.100 0.067 0.000 0.788 101 P CB 1.001 32.751 31.700 0.083 0.000 1.114 102 T N 0.502 115.062 114.554 0.009 0.000 2.861 102 T HA 0.428 4.778 4.350 -0.000 0.000 0.287 102 T C -0.182 174.513 174.700 -0.009 0.000 1.003 102 T CA -0.527 61.572 62.100 -0.002 0.000 0.977 102 T CB 0.627 69.494 68.868 -0.001 0.000 0.996 102 T HN 0.175 nan 8.240 nan 0.000 0.448 103 L N 3.534 124.750 121.223 -0.012 0.000 2.283 103 L HA 0.423 4.763 4.340 -0.000 0.000 0.287 103 L C 0.374 177.238 176.870 -0.010 0.000 1.073 103 L CA -0.500 54.331 54.840 -0.015 0.000 0.822 103 L CB 0.367 42.416 42.059 -0.016 0.000 1.186 103 L HN 0.414 nan 8.230 nan 0.000 0.436 104 K N 4.080 124.474 120.400 -0.009 0.000 2.201 104 K HA 0.534 4.854 4.320 -0.000 0.000 0.278 104 K C -0.410 176.186 176.600 -0.007 0.000 1.027 104 K CA -0.509 55.774 56.287 -0.007 0.000 0.909 104 K CB 1.887 34.384 32.500 -0.006 0.000 1.062 104 K HN 0.447 nan 8.250 nan 0.000 0.465 105 R N 2.447 122.944 120.500 -0.006 0.000 2.867 105 R HA 0.457 4.797 4.340 -0.000 0.000 0.268 105 R C -1.601 174.696 176.300 -0.004 0.000 1.014 105 R CA -0.896 55.200 56.100 -0.006 0.000 0.946 105 R CB 0.901 31.197 30.300 -0.006 0.000 1.208 105 R HN 0.365 nan 8.270 nan 0.000 0.477 106 L N 3.182 124.403 121.223 -0.004 0.000 2.295 106 L HA 0.520 4.860 4.340 -0.000 0.000 0.285 106 L C -1.151 175.717 176.870 -0.003 0.000 1.035 106 L CA -0.586 54.252 54.840 -0.003 0.000 0.806 106 L CB 1.549 43.606 42.059 -0.003 0.000 1.214 106 L HN 0.540 nan 8.230 nan 0.000 0.426 107 I N 7.881 128.449 120.570 -0.002 0.000 2.503 107 I HA 0.427 4.597 4.170 -0.000 0.000 0.282 107 I C -2.479 173.636 176.117 -0.002 0.000 1.059 107 I CA -2.503 58.796 61.300 -0.002 0.000 1.081 107 I CB 1.956 39.955 38.000 -0.002 0.000 1.210 107 I HN 0.464 nan 8.210 nan 0.000 0.450 108 P HA 0.244 nan 4.420 nan 0.000 0.271 108 P C -0.605 176.694 177.300 -0.001 0.000 1.233 108 P CA -0.173 62.926 63.100 -0.001 0.000 0.789 108 P CB 1.474 33.173 31.700 -0.002 0.000 0.951 109 R N -0.651 119.849 120.500 -0.001 0.000 2.906 109 R HA 0.638 4.978 4.340 -0.000 0.000 0.258 109 R C -0.466 175.833 176.300 -0.001 0.000 1.156 109 R CA -1.038 55.062 56.100 -0.001 0.000 0.996 109 R CB 1.532 31.832 30.300 -0.001 0.000 1.259 109 R HN 0.559 nan 8.270 nan 0.000 0.462 110 A N 0.957 123.777 122.820 -0.001 0.000 2.466 110 A HA 0.181 4.501 4.320 -0.000 0.000 0.238 110 A C -0.387 177.196 177.584 -0.001 0.000 1.074 110 A CA 0.202 52.238 52.037 -0.001 0.000 0.774 110 A CB -0.074 18.926 19.000 -0.000 0.000 1.015 110 A HN 0.792 nan 8.150 nan 0.000 0.498 111 R N 0.760 121.259 120.500 -0.001 0.000 2.709 111 R HA -0.218 4.122 4.340 -0.000 0.000 0.275 111 R C 1.399 177.698 176.300 -0.001 0.000 0.947 111 R CA 0.775 56.874 56.100 -0.001 0.000 0.784 111 R CB -2.076 28.224 30.300 -0.000 0.000 2.000 111 R HN 2.363 nan 8.270 nan 0.000 0.517 112 G N 1.074 109.873 108.800 -0.001 0.000 4.116 112 G HA2 -0.529 3.431 3.960 -0.000 0.000 0.257 112 G HA3 -0.529 3.431 3.960 -0.000 0.000 0.257 112 G C 0.333 175.233 174.900 -0.001 0.000 1.857 112 G CA 1.125 46.225 45.100 -0.001 0.000 1.973 112 G HN 1.397 nan 8.290 nan 0.000 0.865 113 S N 0.761 116.461 115.700 -0.001 0.000 2.631 113 S HA 0.388 4.858 4.470 -0.000 0.000 0.311 113 S C 0.170 174.769 174.600 -0.001 0.000 1.254 113 S CA 0.903 59.102 58.200 -0.001 0.000 1.039 113 S CB 0.994 64.194 63.200 -0.001 0.000 0.753 113 S HN 2.166 nan 8.310 nan 0.000 0.494 114 A N 2.855 125.675 122.820 -0.001 0.000 2.454 114 A HA 0.791 5.111 4.320 -0.000 0.000 0.302 114 A C -0.489 177.094 177.584 -0.001 0.000 1.079 114 A CA -1.124 50.912 52.037 -0.001 0.000 0.731 114 A CB 1.170 20.169 19.000 -0.002 0.000 1.299 114 A HN 0.851 nan 8.150 nan 0.000 0.413 115 N N 0.045 118.745 118.700 -0.001 0.000 2.453 115 N HA 0.605 5.345 4.740 -0.000 0.000 0.290 115 N C -1.245 174.264 175.510 -0.002 0.000 1.250 115 N CA -0.405 52.645 53.050 -0.001 0.000 0.815 115 N CB 1.561 40.047 38.487 -0.001 0.000 1.381 115 N HN 0.555 nan 8.380 nan 0.000 0.510 116 I N 1.429 121.998 120.570 -0.002 0.000 2.404 116 I HA 0.415 4.585 4.170 -0.000 0.000 0.293 116 I C -0.139 175.977 176.117 -0.002 0.000 0.992 116 I CA -0.676 60.623 61.300 -0.002 0.000 1.149 116 I CB 1.417 39.416 38.000 -0.002 0.000 1.315 116 I HN 0.251 nan 8.210 nan 0.000 0.446 117 I N 5.799 126.368 120.570 -0.003 0.000 2.488 117 I HA 0.260 4.430 4.170 -0.000 0.000 0.299 117 I C -0.221 175.894 176.117 -0.003 0.000 0.984 117 I CA -0.662 60.636 61.300 -0.003 0.000 1.250 117 I CB 1.264 39.263 38.000 -0.003 0.000 1.389 117 I HN 0.443 nan 8.210 nan 0.000 0.488 118 K N 5.369 125.767 120.400 -0.003 0.000 2.404 118 K HA 0.373 4.693 4.320 -0.000 0.000 0.257 118 K C -0.974 175.624 176.600 -0.004 0.000 1.026 118 K CA -0.628 55.657 56.287 -0.004 0.000 0.951 118 K CB 0.807 33.305 32.500 -0.003 0.000 1.203 118 K HN 0.320 nan 8.250 nan 0.000 0.446 119 K N 4.075 124.472 120.400 -0.005 0.000 2.183 119 K HA 0.149 4.469 4.320 -0.000 0.000 0.272 119 K C -0.052 176.546 176.600 -0.005 0.000 1.113 119 K CA -0.324 55.961 56.287 -0.004 0.000 0.949 119 K CB 0.392 32.889 32.500 -0.004 0.000 1.365 119 K HN 0.401 nan 8.250 nan 0.000 0.420 120 R N 0.785 121.282 120.500 -0.006 0.000 2.840 120 R HA 0.167 4.507 4.340 -0.000 0.000 0.282 120 R C 0.532 176.827 176.300 -0.009 0.000 1.133 120 R CA 0.038 56.133 56.100 -0.009 0.000 1.208 120 R CB 0.103 30.396 30.300 -0.011 0.000 1.160 120 R HN 0.517 nan 8.270 nan 0.000 0.576 121 T N -2.804 111.738 114.554 -0.019 0.000 2.932 121 T HA 0.441 4.791 4.350 -0.000 0.000 0.318 121 T C -0.773 173.868 174.700 -0.097 0.000 1.265 121 T CA -0.981 61.106 62.100 -0.022 0.000 1.036 121 T CB 1.891 70.777 68.868 0.030 0.000 1.209 121 T HN 0.451 nan 8.240 nan 0.000 0.484 122 S N 0.840 116.474 115.700 -0.109 0.000 2.638 122 S HA 0.635 5.105 4.470 -0.000 0.000 0.302 122 S C -1.188 173.289 174.600 -0.204 0.000 1.096 122 S CA -1.000 57.097 58.200 -0.173 0.000 0.953 122 S CB 0.890 64.053 63.200 -0.062 0.000 1.107 122 S HN 0.791 nan 8.310 nan 0.000 0.503 123 H N 1.999 121.060 119.070 -0.015 0.000 2.691 123 H HA 0.346 4.902 4.556 -0.000 0.000 0.281 123 H C -0.485 174.823 175.328 -0.033 0.000 1.121 123 H CA -0.716 55.300 56.048 -0.053 0.000 1.254 123 H CB 0.020 29.750 29.762 -0.053 0.000 1.390 123 H HN 0.399 nan 8.280 nan 0.000 0.491 124 I N 2.888 123.485 120.570 0.044 0.000 2.337 124 I HA 0.163 4.333 4.170 -0.000 0.000 0.291 124 I C 0.676 176.715 176.117 -0.130 0.000 1.046 124 I CA -0.359 60.918 61.300 -0.039 0.000 1.324 124 I CB 0.229 38.198 38.000 -0.051 0.000 1.409 124 I HN 0.327 nan 8.210 nan 0.000 0.494 125 T N 4.730 119.119 114.554 -0.276 0.000 2.879 125 T HA 0.750 5.100 4.350 -0.000 0.000 0.290 125 T C -0.681 173.590 174.700 -0.715 0.000 0.993 125 T CA -0.648 61.138 62.100 -0.522 0.000 0.975 125 T CB 2.295 70.783 68.868 -0.633 0.000 0.981 125 T HN 0.532 nan 8.240 nan 0.000 0.439 126 I N 2.678 122.887 120.570 -0.601 0.000 2.740 126 I HA 0.723 4.893 4.170 -0.000 0.000 0.303 126 I C -1.502 174.328 176.117 -0.479 0.000 1.044 126 I CA -1.920 59.080 61.300 -0.499 0.000 1.064 126 I CB 1.745 39.566 38.000 -0.298 0.000 1.249 126 I HN 0.780 nan 8.210 nan 0.000 0.433 127 I N 7.638 127.985 120.570 -0.373 0.000 2.503 127 I HA 0.260 4.430 4.170 -0.000 0.000 0.282 127 I C -0.370 175.633 176.117 -0.190 0.000 1.059 127 I CA -0.758 60.391 61.300 -0.252 0.000 1.081 127 I CB 1.692 39.562 38.000 -0.217 0.000 1.210 127 I HN 0.306 nan 8.210 nan 0.000 0.450 128 V N 3.377 123.219 119.914 -0.121 0.000 2.904 128 V HA 0.974 5.094 4.120 -0.000 0.000 0.305 128 V C 0.211 176.290 176.094 -0.025 0.000 1.067 128 V CA 0.037 62.288 62.300 -0.082 0.000 1.044 128 V CB 1.443 33.256 31.823 -0.016 0.000 1.050 128 V HN 0.809 nan 8.190 nan 0.000 0.475 129 A N 2.198 125.055 122.820 0.062 0.000 2.583 129 A HA 0.775 5.095 4.320 -0.000 0.000 0.299 129 A C -0.777 177.021 177.584 0.358 0.000 1.258 129 A CA -0.856 51.301 52.037 0.200 0.000 0.682 129 A CB 1.161 20.294 19.000 0.222 0.000 1.332 129 A HN 0.865 nan 8.150 nan 0.000 0.485 130 E N 0.148 120.543 120.200 0.325 0.000 2.165 130 E HA 0.285 4.635 4.350 -0.000 0.000 0.266 130 E C -0.278 176.318 176.600 -0.006 0.000 0.889 130 E CA -0.736 55.755 56.400 0.150 0.000 0.756 130 E CB 2.176 31.919 29.700 0.072 0.000 1.131 130 E HN 0.571 nan 8.360 nan 0.000 0.411 131 K N 3.144 123.312 120.400 -0.387 0.000 1.973 131 K HA -0.114 4.206 4.320 -0.000 0.000 0.212 131 K C 0.984 177.364 176.600 -0.368 0.000 1.047 131 K CA 2.020 57.794 56.287 -0.854 0.000 0.937 131 K CB -0.691 31.362 32.500 -0.746 0.000 0.721 131 K HN 0.794 nan 8.250 nan 0.000 0.440 132 G N -0.567 108.103 108.800 -0.217 0.000 2.578 132 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.275 132 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.275 132 G C 0.253 175.073 174.900 -0.133 0.000 1.271 132 G CA 0.600 45.627 45.100 -0.122 0.000 0.941 132 G HN 0.526 nan 8.290 nan 0.000 0.564 133 N N -1.590 117.059 118.700 -0.084 0.000 2.143 133 N HA 0.211 4.951 4.740 -0.000 0.000 0.294 133 N C 0.391 175.877 175.510 -0.039 0.000 0.929 133 N CA 0.701 53.710 53.050 -0.068 0.000 0.723 133 N CB 0.799 39.252 38.487 -0.056 0.000 1.981 133 N HN 0.717 nan 8.380 nan 0.000 0.854 134 K N 0.000 120.382 120.400 -0.030 0.000 2.780 134 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 134 K CA 0.000 56.278 56.287 -0.015 0.000 0.838 134 K CB 0.000 32.493 32.500 -0.011 0.000 1.064 134 K HN 0.000 nan 8.250 nan 0.000 0.543