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 2zjr_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 -0.002 0.000 0.967 8 F CA 0.000 57.999 58.000 -0.002 0.000 1.383 8 F CB 0.000 38.999 39.000 -0.002 0.000 1.145 9 R N 1.217 121.639 120.500 -0.130 0.000 1.639 9 R HA -0.214 4.126 4.340 -0.000 0.000 0.043 9 R C -1.111 174.741 176.300 -0.746 0.000 0.951 9 R CA 1.742 57.680 56.100 -0.270 0.000 1.908 9 R CB -2.384 27.784 30.300 -0.221 0.000 0.286 9 R HN 1.248 nan 8.270 nan 0.000 0.722 10 N N 0.208 118.337 118.700 -0.951 0.000 5.988 10 N HA 0.032 4.772 4.740 -0.000 0.000 0.133 10 N C 0.098 175.341 175.510 -0.445 0.000 0.983 10 N CA 0.584 53.129 53.050 -0.842 0.000 1.191 10 N CB 0.413 38.679 38.487 -0.368 0.000 1.440 10 N HN 0.340 nan 8.380 nan 0.000 1.002 11 K N 1.282 121.478 120.400 -0.340 0.000 2.298 11 K HA -0.406 3.914 4.320 -0.000 0.000 0.206 11 K C 1.394 177.909 176.600 -0.141 0.000 0.807 11 K CA 2.905 59.088 56.287 -0.173 0.000 1.023 11 K CB -0.534 31.910 32.500 -0.094 0.000 1.086 11 K HN 0.765 nan 8.250 nan 0.000 0.566 12 K N 0.578 120.908 120.400 -0.117 0.000 2.144 12 K HA -0.282 4.038 4.320 -0.000 0.000 0.209 12 K C 2.130 178.677 176.600 -0.089 0.000 1.047 12 K CA 2.067 58.302 56.287 -0.087 0.000 0.927 12 K CB -0.000 32.457 32.500 -0.072 0.000 0.716 12 K HN 0.278 nan 8.250 nan 0.000 0.454 13 Q N 0.033 119.761 119.800 -0.120 0.000 2.187 13 Q HA -0.098 4.242 4.340 -0.000 0.000 0.199 13 Q C 2.142 178.086 176.000 -0.094 0.000 0.957 13 Q CA 0.920 56.662 55.803 -0.101 0.000 0.857 13 Q CB -0.251 28.417 28.738 -0.116 0.000 0.929 13 Q HN 0.397 nan 8.270 nan 0.000 0.453 14 R N 1.612 122.038 120.500 -0.122 0.000 2.080 14 R HA -0.129 4.210 4.340 -0.000 0.000 0.236 14 R C 2.034 178.299 176.300 -0.059 0.000 1.137 14 R CA 1.510 57.556 56.100 -0.089 0.000 0.943 14 R CB 0.027 30.268 30.300 -0.098 0.000 0.846 14 R HN 0.090 nan 8.270 nan 0.000 0.431 15 K N 0.061 120.426 120.400 -0.059 0.000 2.242 15 K HA -0.253 4.067 4.320 -0.000 0.000 0.206 15 K C 2.123 178.702 176.600 -0.036 0.000 1.045 15 K CA 2.223 58.484 56.287 -0.043 0.000 0.930 15 K CB -0.058 32.416 32.500 -0.042 0.000 0.726 15 K HN 0.582 nan 8.250 nan 0.000 0.462 16 Q N 0.088 119.865 119.800 -0.039 0.000 2.324 16 Q HA -0.097 4.243 4.340 -0.000 0.000 0.207 16 Q C 1.959 177.943 176.000 -0.026 0.000 0.928 16 Q CA 0.403 56.188 55.803 -0.030 0.000 0.890 16 Q CB -0.217 28.502 28.738 -0.031 0.000 1.001 16 Q HN 0.428 nan 8.270 nan 0.000 0.517 17 Q N 0.997 120.779 119.800 -0.030 0.000 2.291 17 Q HA 0.021 4.361 4.340 -0.000 0.000 0.206 17 Q C 0.417 176.407 176.000 -0.017 0.000 0.976 17 Q CA 0.810 56.600 55.803 -0.022 0.000 0.875 17 Q CB 0.036 28.760 28.738 -0.023 0.000 0.927 17 Q HN 0.097 nan 8.270 nan 0.000 0.450 18 V N 0.332 120.233 119.914 -0.021 0.000 2.960 18 V HA 0.240 4.360 4.120 -0.000 0.000 0.315 18 V C 0.269 176.351 176.094 -0.020 0.000 1.087 18 V CA -0.831 61.459 62.300 -0.017 0.000 0.982 18 V CB 1.905 33.718 31.823 -0.017 0.000 1.039 18 V HN 0.119 nan 8.190 nan 0.000 0.437 19 K N 0.924 121.313 120.400 -0.019 0.000 2.435 19 K HA 0.372 4.692 4.320 -0.000 0.000 0.199 19 K C -0.617 175.965 176.600 -0.028 0.000 1.153 19 K CA -0.180 56.095 56.287 -0.021 0.000 0.974 19 K CB 0.446 32.936 32.500 -0.016 0.000 0.997 19 K HN 0.400 nan 8.250 nan 0.000 0.547 20 L N 1.646 122.852 121.223 -0.029 0.000 2.785 20 L HA -0.185 4.155 4.340 -0.000 0.000 0.590 20 L C -1.125 175.713 176.870 -0.054 0.000 1.000 20 L CA 1.012 55.828 54.840 -0.041 0.000 1.306 20 L CB -0.409 41.622 42.059 -0.046 0.000 1.738 20 L HN 0.283 nan 8.230 nan 0.000 0.846 21 R N 3.404 123.872 120.500 -0.055 0.000 2.939 21 R HA 0.771 5.111 4.340 -0.000 0.000 0.254 21 R C -0.686 175.553 176.300 -0.100 0.000 1.123 21 R CA -1.157 54.904 56.100 -0.066 0.000 1.020 21 R CB 1.601 31.882 30.300 -0.031 0.000 1.206 21 R HN 0.395 nan 8.270 nan 0.000 0.491 22 K N 1.681 122.013 120.400 -0.114 0.000 2.579 22 K HA 0.319 4.639 4.320 -0.000 0.000 0.225 22 K C -2.626 173.968 176.600 -0.009 0.000 0.992 22 K CA -1.673 54.519 56.287 -0.158 0.000 1.018 22 K CB 1.707 33.926 32.500 -0.469 0.000 1.249 22 K HN 0.226 nan 8.250 nan 0.000 0.489 23 P HA -0.025 nan 4.420 nan 0.000 0.266 23 P C 0.471 177.836 177.300 0.109 0.000 1.195 23 P CA 0.255 63.393 63.100 0.062 0.000 0.768 23 P CB 0.575 32.305 31.700 0.050 0.000 0.838 24 G N 2.381 111.243 108.800 0.102 0.000 2.357 24 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.282 24 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.282 24 G C -0.505 174.477 174.900 0.136 0.000 0.910 24 G CA 0.005 45.161 45.100 0.093 0.000 1.267 24 G HN 0.528 nan 8.290 nan 0.000 0.476 25 F N 0.782 120.711 119.950 -0.036 0.000 2.561 25 F HA 0.720 5.247 4.527 -0.000 0.000 0.313 25 F C -0.169 175.597 175.800 -0.057 0.000 1.126 25 F CA -0.230 57.736 58.000 -0.056 0.000 0.918 25 F CB 1.650 40.622 39.000 -0.046 0.000 1.199 25 F HN 0.589 nan 8.300 nan 0.000 0.444 26 A N 4.146 126.551 122.820 -0.692 0.000 2.569 26 A HA 0.895 5.215 4.320 -0.000 0.000 0.290 26 A C -1.922 175.168 177.584 -0.824 0.000 1.136 26 A CA -0.649 51.092 52.037 -0.494 0.000 0.710 26 A CB 1.947 20.801 19.000 -0.243 0.000 1.303 26 A HN 1.536 nan 8.150 nan 0.000 0.413 27 V N -0.085 119.572 119.914 -0.428 0.000 2.809 27 V HA 0.616 4.736 4.120 -0.000 0.000 0.290 27 V C -0.688 175.307 176.094 -0.165 0.000 1.305 27 V CA 0.192 62.283 62.300 -0.349 0.000 0.939 27 V CB 1.272 32.891 31.823 -0.340 0.000 1.081 27 V HN 2.126 nan 8.190 nan 0.000 0.439 28 A N 6.877 129.623 122.820 -0.124 0.000 2.310 28 A HA 0.670 4.990 4.320 -0.000 0.000 0.300 28 A C 0.000 177.568 177.584 -0.027 0.000 1.269 28 A CA -0.302 51.703 52.037 -0.054 0.000 0.909 28 A CB 0.248 19.229 19.000 -0.032 0.000 1.144 28 A HN 0.764 nan 8.150 nan 0.000 0.540 29 K N 1.882 122.245 120.400 -0.062 0.000 2.185 29 K HA 0.445 4.765 4.320 -0.000 0.000 0.269 29 K C -1.182 175.439 176.600 0.035 0.000 0.987 29 K CA -0.543 55.637 56.287 -0.178 0.000 0.865 29 K CB 0.828 32.934 32.500 -0.655 0.000 1.090 29 K HN 0.654 nan 8.250 nan 0.000 0.450 30 Y N -1.400 119.128 120.300 0.379 0.000 4.234 30 Y HA -0.224 4.326 4.550 -0.000 0.000 0.239 30 Y C -0.116 175.824 175.900 0.066 0.000 1.197 30 Y CA -0.291 57.906 58.100 0.162 0.000 2.027 30 Y CB -2.464 36.073 38.460 0.128 0.000 1.619 30 Y HN 0.260 nan 8.280 nan 0.000 0.704 31 V N 2.218 122.229 119.914 0.161 0.000 2.450 31 V HA 0.006 4.126 4.120 -0.000 0.000 0.281 31 V C 1.480 177.610 176.094 0.060 0.000 1.019 31 V CA -0.320 62.033 62.300 0.089 0.000 1.062 31 V CB 0.889 32.742 31.823 0.049 0.000 0.979 31 V HN 0.223 nan 8.190 nan 0.000 0.477 32 R N 6.152 126.684 120.500 0.053 0.000 3.955 32 R HA 0.201 4.541 4.340 -0.000 0.000 0.170 32 R C -0.340 175.969 176.300 0.016 0.000 1.821 32 R CA 0.482 56.601 56.100 0.032 0.000 1.329 32 R CB -0.562 29.752 30.300 0.024 0.000 1.345 32 R HN 0.656 nan 8.270 nan 0.000 0.763 33 M N -1.130 118.476 119.600 0.010 0.000 2.716 33 M HA 0.156 4.636 4.480 -0.000 0.000 0.278 33 M C -0.194 176.103 176.300 -0.006 0.000 1.281 33 M CA -0.833 54.468 55.300 0.002 0.000 0.814 33 M CB 2.262 34.863 32.600 0.002 0.000 1.719 33 M HN -0.023 nan 8.290 nan 0.000 0.457 34 S N 0.825 116.521 115.700 -0.006 0.000 2.489 34 S HA 0.329 4.799 4.470 -0.000 0.000 0.277 34 S C -2.109 172.484 174.600 -0.012 0.000 1.230 34 S CA -1.478 56.716 58.200 -0.011 0.000 1.053 34 S CB 0.900 64.096 63.200 -0.007 0.000 0.955 34 S HN 0.310 nan 8.310 nan 0.000 0.488 35 P HA -0.169 nan 4.420 nan 0.000 0.215 35 P C 1.532 178.828 177.300 -0.005 0.000 1.163 35 P CA 1.181 64.272 63.100 -0.016 0.000 0.894 35 P CB 0.045 31.730 31.700 -0.025 0.000 0.791 36 R N 0.232 120.728 120.500 -0.007 0.000 2.127 36 R HA -0.196 4.144 4.340 -0.000 0.000 0.238 36 R C 2.254 178.554 176.300 -0.000 0.000 1.134 36 R CA 1.662 57.761 56.100 -0.002 0.000 0.975 36 R CB -0.313 29.985 30.300 -0.004 0.000 0.865 36 R HN 0.138 nan 8.270 nan 0.000 0.447 37 K N 0.076 120.475 120.400 -0.001 0.000 2.031 37 K HA -0.070 4.250 4.320 -0.000 0.000 0.205 37 K C 1.839 178.440 176.600 0.002 0.000 1.049 37 K CA 1.450 57.737 56.287 0.000 0.000 0.939 37 K CB 0.001 32.500 32.500 -0.001 0.000 0.717 37 K HN 0.049 nan 8.250 nan 0.000 0.438 38 V N 1.763 121.677 119.914 0.001 0.000 2.295 38 V HA -0.226 3.893 4.120 -0.000 0.000 0.246 38 V C 2.430 178.527 176.094 0.005 0.000 1.049 38 V CA 1.958 64.260 62.300 0.002 0.000 1.024 38 V CB -0.672 31.151 31.823 0.001 0.000 0.648 38 V HN 0.316 nan 8.190 nan 0.000 0.447 39 R N 0.025 120.531 120.500 0.009 0.000 2.165 39 R HA -0.217 4.123 4.340 -0.000 0.000 0.254 39 R C 2.148 178.454 176.300 0.011 0.000 1.153 39 R CA 1.782 57.891 56.100 0.015 0.000 0.971 39 R CB -1.022 29.287 30.300 0.016 0.000 0.878 39 R HN 0.452 nan 8.270 nan 0.000 0.449 40 L N -0.482 120.746 121.223 0.008 0.000 1.997 40 L HA -0.278 4.062 4.340 -0.000 0.000 0.216 40 L C 2.230 179.104 176.870 0.007 0.000 1.074 40 L CA 1.626 56.471 54.840 0.008 0.000 0.763 40 L CB -0.690 41.373 42.059 0.007 0.000 0.890 40 L HN 0.096 nan 8.230 nan 0.000 0.434 41 V N -0.878 119.039 119.914 0.006 0.000 2.270 41 V HA -0.215 3.905 4.120 -0.000 0.000 0.245 41 V C 2.385 178.479 176.094 -0.000 0.000 1.043 41 V CA 1.380 63.683 62.300 0.005 0.000 1.014 41 V CB -0.281 31.544 31.823 0.003 0.000 0.645 41 V HN 0.204 nan 8.190 nan 0.000 0.447 42 V N 0.464 120.375 119.914 -0.004 0.000 2.794 42 V HA -0.275 3.845 4.120 -0.000 0.000 0.260 42 V C 2.094 178.184 176.094 -0.008 0.000 1.103 42 V CA 2.016 64.309 62.300 -0.012 0.000 1.125 42 V CB -0.752 31.067 31.823 -0.008 0.000 0.702 42 V HN 0.582 nan 8.190 nan 0.000 0.494 43 D N -0.148 120.253 120.400 0.002 0.000 2.249 43 D HA -0.056 4.584 4.640 -0.000 0.000 0.205 43 D C 2.159 178.460 176.300 0.003 0.000 0.962 43 D CA 1.440 55.443 54.000 0.005 0.000 0.860 43 D CB 0.146 40.951 40.800 0.010 0.000 0.955 43 D HN 0.526 nan 8.370 nan 0.000 0.505 44 V N -0.823 119.093 119.914 0.003 0.000 2.548 44 V HA -0.025 4.095 4.120 -0.000 0.000 0.249 44 V C 2.199 178.294 176.094 0.001 0.000 1.055 44 V CA 0.860 63.163 62.300 0.005 0.000 1.065 44 V CB -0.590 31.238 31.823 0.010 0.000 0.681 44 V HN 0.044 nan 8.190 nan 0.000 0.462 45 I N 0.081 120.648 120.570 -0.006 0.000 3.111 45 I HA 0.068 4.238 4.170 -0.000 0.000 0.272 45 I C 1.617 177.715 176.117 -0.031 0.000 1.268 45 I CA 0.068 61.359 61.300 -0.015 0.000 1.467 45 I CB -0.023 37.964 38.000 -0.022 0.000 1.087 45 I HN 0.255 nan 8.210 nan 0.000 0.467 46 R N 1.387 121.869 120.500 -0.030 0.000 2.522 46 R HA 0.159 4.499 4.340 -0.000 0.000 0.284 46 R C 0.776 177.052 176.300 -0.040 0.000 1.032 46 R CA 0.976 57.048 56.100 -0.045 0.000 1.049 46 R CB 0.175 30.460 30.300 -0.024 0.000 0.956 46 R HN 0.299 nan 8.270 nan 0.000 0.422 47 G N 3.804 112.553 108.800 -0.086 0.000 2.272 47 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.280 47 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.280 47 G C -0.636 174.292 174.900 0.047 0.000 1.067 47 G CA 0.735 45.799 45.100 -0.061 0.000 0.902 47 G HN 0.756 nan 8.290 nan 0.000 0.500 48 K N -2.242 118.183 120.400 0.041 0.000 2.466 48 K HA 0.715 5.035 4.320 -0.000 0.000 0.277 48 K C 0.070 176.764 176.600 0.157 0.000 1.039 48 K CA -0.414 55.949 56.287 0.127 0.000 0.904 48 K CB 0.532 33.070 32.500 0.064 0.000 1.506 48 K HN 0.521 nan 8.250 nan 0.000 0.441 49 S N 0.995 116.776 115.700 0.135 0.000 2.780 49 S HA -0.055 4.415 4.470 -0.000 0.000 0.339 49 S C 1.170 175.819 174.600 0.082 0.000 1.183 49 S CA -0.102 58.167 58.200 0.114 0.000 1.358 49 S CB -0.591 62.647 63.200 0.064 0.000 1.167 49 S HN 0.539 nan 8.310 nan 0.000 0.556 50 V N 5.176 125.147 119.914 0.095 0.000 2.842 50 V HA -0.255 3.865 4.120 -0.000 0.000 0.267 50 V C 2.032 178.148 176.094 0.037 0.000 1.144 50 V CA 2.549 64.878 62.300 0.050 0.000 1.156 50 V CB -0.624 31.231 31.823 0.053 0.000 0.731 50 V HN 0.986 nan 8.190 nan 0.000 0.509 51 Q N -0.802 119.023 119.800 0.041 0.000 2.008 51 Q HA -0.152 4.188 4.340 -0.000 0.000 0.196 51 Q C 2.007 178.022 176.000 0.026 0.000 0.973 51 Q CA 1.862 57.683 55.803 0.030 0.000 0.826 51 Q CB -0.117 28.636 28.738 0.026 0.000 0.894 51 Q HN 0.705 nan 8.270 nan 0.000 0.439 52 D N 0.750 121.164 120.400 0.024 0.000 2.106 52 D HA -0.215 4.425 4.640 -0.000 0.000 0.191 52 D C 1.715 178.027 176.300 0.020 0.000 0.997 52 D CA 1.565 55.575 54.000 0.016 0.000 0.834 52 D CB -0.521 40.288 40.800 0.016 0.000 0.956 52 D HN 0.311 nan 8.370 nan 0.000 0.448 53 A N 0.968 123.799 122.820 0.019 0.000 1.927 53 A HA -0.306 4.014 4.320 -0.000 0.000 0.220 53 A C 2.092 179.689 177.584 0.022 0.000 1.185 53 A CA 2.124 54.168 52.037 0.012 0.000 0.639 53 A CB -0.758 18.240 19.000 -0.003 0.000 0.820 53 A HN 0.301 nan 8.150 nan 0.000 0.451 54 E N -0.534 119.681 120.200 0.025 0.000 2.110 54 E HA -0.189 4.161 4.350 -0.000 0.000 0.193 54 E C 1.510 178.147 176.600 0.063 0.000 0.988 54 E CA 1.245 57.666 56.400 0.035 0.000 0.804 54 E CB -0.178 29.542 29.700 0.032 0.000 0.745 54 E HN 0.640 nan 8.360 nan 0.000 0.458 55 D N 0.655 121.091 120.400 0.061 0.000 2.091 55 D HA -0.096 4.544 4.640 -0.000 0.000 0.199 55 D C 2.167 178.541 176.300 0.125 0.000 0.980 55 D CA 0.708 54.760 54.000 0.085 0.000 0.831 55 D CB -0.404 40.406 40.800 0.017 0.000 0.987 55 D HN 0.133 nan 8.370 nan 0.000 0.460 56 L N 0.445 121.709 121.223 0.067 0.000 2.079 56 L HA -0.149 4.191 4.340 -0.000 0.000 0.210 56 L C 2.589 179.536 176.870 0.129 0.000 1.081 56 L CA 0.732 55.619 54.840 0.078 0.000 0.752 56 L CB -0.483 41.598 42.059 0.036 0.000 0.896 56 L HN 0.032 nan 8.230 nan 0.000 0.433 57 L N -0.648 120.632 121.223 0.095 0.000 2.017 57 L HA -0.220 4.120 4.340 -0.000 0.000 0.208 57 L C 2.839 179.765 176.870 0.093 0.000 1.073 57 L CA 1.170 56.054 54.840 0.073 0.000 0.745 57 L CB -0.544 41.537 42.059 0.037 0.000 0.894 57 L HN 0.213 nan 8.230 nan 0.000 0.432 58 R N -0.665 119.918 120.500 0.139 0.000 2.154 58 R HA -0.212 4.128 4.340 -0.000 0.000 0.248 58 R C 2.035 178.293 176.300 -0.071 0.000 1.155 58 R CA 1.821 57.964 56.100 0.071 0.000 0.979 58 R CB -0.081 30.327 30.300 0.179 0.000 0.869 58 R HN 0.250 nan 8.270 nan 0.000 0.452 59 F N -0.267 119.681 119.950 -0.003 0.000 2.453 59 F HA 0.222 4.749 4.527 -0.000 0.000 0.284 59 F C 1.048 176.846 175.800 -0.002 0.000 1.065 59 F CA -0.380 57.619 58.000 -0.002 0.000 1.411 59 F CB -0.025 38.974 39.000 -0.001 0.000 1.131 59 F HN -0.188 nan 8.300 nan 0.000 0.582 60 I N 3.329 124.004 120.570 0.174 0.000 2.919 60 I HA -0.133 4.037 4.170 -0.000 0.000 0.299 60 I C -1.396 174.748 176.117 0.045 0.000 1.221 60 I CA -0.607 60.747 61.300 0.091 0.000 1.424 60 I CB 0.455 38.494 38.000 0.065 0.000 1.358 60 I HN -0.042 nan 8.210 nan 0.000 0.551 61 P HA -0.079 nan 4.420 nan 0.000 0.225 61 P C -0.038 177.265 177.300 0.005 0.000 1.148 61 P CA 0.824 63.932 63.100 0.013 0.000 0.779 61 P CB 0.075 31.786 31.700 0.019 0.000 0.780 62 R N 0.088 120.593 120.500 0.009 0.000 2.543 62 R HA 0.086 4.426 4.340 -0.000 0.000 0.277 62 R C 1.459 177.758 176.300 -0.001 0.000 1.074 62 R CA 0.284 56.386 56.100 0.004 0.000 1.076 62 R CB -0.159 30.145 30.300 0.007 0.000 0.993 62 R HN 0.120 nan 8.270 nan 0.000 0.459 63 S N 1.136 116.834 115.700 -0.004 0.000 2.603 63 S HA -0.045 4.425 4.470 -0.000 0.000 0.229 63 S C 1.502 176.099 174.600 -0.005 0.000 0.972 63 S CA 0.588 58.784 58.200 -0.007 0.000 0.935 63 S CB 0.087 63.283 63.200 -0.007 0.000 0.769 63 S HN 0.614 nan 8.310 nan 0.000 0.536 64 A N 1.289 124.107 122.820 -0.003 0.000 2.067 64 A HA 0.162 4.482 4.320 -0.000 0.000 0.217 64 A C 2.333 179.914 177.584 -0.005 0.000 1.156 64 A CA 1.067 53.102 52.037 -0.003 0.000 0.683 64 A CB -0.983 18.017 19.000 -0.001 0.000 0.808 64 A HN 0.550 nan 8.150 nan 0.000 0.455 65 S N -0.192 115.506 115.700 -0.003 0.000 2.372 65 S HA -0.265 4.205 4.470 -0.000 0.000 0.227 65 S C 1.866 176.461 174.600 -0.008 0.000 1.044 65 S CA 1.788 59.986 58.200 -0.003 0.000 1.050 65 S CB -0.282 62.919 63.200 0.002 0.000 0.901 65 S HN 0.759 nan 8.310 nan 0.000 0.447 66 E N 0.711 120.905 120.200 -0.011 0.000 2.007 66 E HA -0.156 4.194 4.350 -0.000 0.000 0.203 66 E C -0.745 175.847 176.600 -0.014 0.000 1.020 66 E CA 1.549 57.941 56.400 -0.013 0.000 0.845 66 E CB -0.833 28.859 29.700 -0.013 0.000 0.779 66 E HN 0.284 nan 8.360 nan 0.000 0.466 67 P HA -0.235 nan 4.420 nan 0.000 0.218 67 P C 1.520 178.805 177.300 -0.025 0.000 1.165 67 P CA 1.510 64.602 63.100 -0.014 0.000 0.922 67 P CB -0.052 31.644 31.700 -0.007 0.000 0.794 68 V N -0.550 119.349 119.914 -0.025 0.000 2.453 68 V HA -0.323 3.797 4.120 -0.000 0.000 0.252 68 V C 2.349 178.420 176.094 -0.038 0.000 1.068 68 V CA 2.189 64.467 62.300 -0.038 0.000 1.070 68 V CB -1.701 30.103 31.823 -0.031 0.000 0.664 68 V HN 0.139 nan 8.190 nan 0.000 0.461 69 A N -0.242 122.564 122.820 -0.025 0.000 1.841 69 A HA -0.274 4.046 4.320 -0.000 0.000 0.216 69 A C 2.271 179.838 177.584 -0.029 0.000 1.199 69 A CA 2.152 54.176 52.037 -0.021 0.000 0.621 69 A CB -0.599 18.394 19.000 -0.012 0.000 0.835 69 A HN 0.495 nan 8.150 nan 0.000 0.445 70 K N -0.532 119.851 120.400 -0.028 0.000 2.127 70 K HA -0.173 4.147 4.320 -0.000 0.000 0.208 70 K C 1.874 178.446 176.600 -0.048 0.000 1.047 70 K CA 1.779 58.047 56.287 -0.031 0.000 0.927 70 K CB -0.518 31.968 32.500 -0.024 0.000 0.716 70 K HN 0.402 nan 8.250 nan 0.000 0.450 71 V N 1.052 120.928 119.914 -0.064 0.000 2.379 71 V HA -0.189 3.931 4.120 -0.000 0.000 0.245 71 V C 2.115 178.147 176.094 -0.105 0.000 1.044 71 V CA 1.143 63.383 62.300 -0.100 0.000 1.036 71 V CB -0.412 31.333 31.823 -0.129 0.000 0.664 71 V HN 0.223 nan 8.190 nan 0.000 0.453 72 L N 1.013 122.185 121.223 -0.084 0.000 2.265 72 L HA -0.048 4.292 4.340 -0.000 0.000 0.215 72 L C 1.740 178.579 176.870 -0.053 0.000 1.117 72 L CA 1.862 56.657 54.840 -0.076 0.000 0.782 72 L CB -0.774 41.252 42.059 -0.056 0.000 0.914 72 L HN 0.409 nan 8.230 nan 0.000 0.441 73 N N -2.288 116.386 118.700 -0.042 0.000 2.230 73 N HA -0.012 4.728 4.740 -0.000 0.000 0.202 73 N C 1.481 176.974 175.510 -0.029 0.000 1.119 73 N CA 0.650 53.684 53.050 -0.025 0.000 0.851 73 N CB 0.307 38.784 38.487 -0.016 0.000 0.990 73 N HN 0.278 nan 8.380 nan 0.000 0.497 74 S N -1.430 114.242 115.700 -0.047 0.000 2.545 74 S HA 0.308 4.778 4.470 -0.000 0.000 0.232 74 S C 1.783 176.353 174.600 -0.049 0.000 1.070 74 S CA 0.461 58.632 58.200 -0.049 0.000 0.923 74 S CB -0.172 62.990 63.200 -0.062 0.000 0.806 74 S HN 0.311 nan 8.310 nan 0.000 0.506 75 A N 1.807 124.584 122.820 -0.071 0.000 2.014 75 A HA 0.057 4.377 4.320 -0.000 0.000 0.218 75 A C 2.066 179.638 177.584 -0.020 0.000 1.163 75 A CA 1.431 53.428 52.037 -0.066 0.000 0.652 75 A CB -0.486 18.442 19.000 -0.120 0.000 0.808 75 A HN 0.567 nan 8.150 nan 0.000 0.449 76 K N -0.066 120.324 120.400 -0.017 0.000 2.021 76 K HA 0.053 4.373 4.320 -0.000 0.000 0.205 76 K C 1.784 178.397 176.600 0.022 0.000 1.047 76 K CA 1.002 57.293 56.287 0.008 0.000 0.943 76 K CB -0.298 32.205 32.500 0.006 0.000 0.725 76 K HN 0.296 nan 8.250 nan 0.000 0.439 77 A N 1.071 123.897 122.820 0.011 0.000 2.276 77 A HA -0.078 4.242 4.320 -0.000 0.000 0.205 77 A C 0.995 178.593 177.584 0.024 0.000 1.234 77 A CA 0.927 52.976 52.037 0.020 0.000 0.797 77 A CB -0.609 18.389 19.000 -0.004 0.000 0.769 77 A HN 0.515 nan 8.150 nan 0.000 0.491 78 N N -1.077 117.642 118.700 0.032 0.000 2.820 78 N HA 0.148 4.888 4.740 -0.000 0.000 0.236 78 N C 2.034 177.591 175.510 0.079 0.000 1.023 78 N CA 0.519 53.596 53.050 0.046 0.000 1.062 78 N CB -0.067 38.444 38.487 0.039 0.000 1.582 78 N HN 0.308 nan 8.380 nan 0.000 0.485 79 A N 2.223 125.082 122.820 0.065 0.000 1.940 79 A HA -0.198 4.122 4.320 -0.000 0.000 0.221 79 A C 2.088 179.716 177.584 0.073 0.000 1.190 79 A CA 1.432 53.510 52.037 0.068 0.000 0.647 79 A CB -1.016 18.020 19.000 0.060 0.000 0.821 79 A HN 0.192 nan 8.150 nan 0.000 0.457 80 L N -2.365 118.904 121.223 0.076 0.000 1.973 80 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 80 L C 2.568 179.504 176.870 0.109 0.000 1.073 80 L CA 2.026 56.913 54.840 0.078 0.000 0.746 80 L CB -1.061 41.041 42.059 0.071 0.000 0.891 80 L HN 0.717 nan 8.230 nan 0.000 0.433 81 H N 0.532 119.613 119.070 0.018 0.000 2.576 81 H HA -0.077 4.479 4.556 -0.000 0.000 0.311 81 H C 1.797 177.135 175.328 0.017 0.000 1.037 81 H CA 1.569 57.626 56.048 0.016 0.000 1.272 81 H CB 0.113 29.884 29.762 0.014 0.000 1.497 81 H HN 0.152 nan 8.280 nan 0.000 0.642 82 N N 0.870 119.820 118.700 0.417 0.000 2.661 82 N HA -0.130 4.610 4.740 -0.000 0.000 0.196 82 N C -0.093 175.491 175.510 0.123 0.000 1.129 82 N CA 1.310 54.509 53.050 0.249 0.000 0.938 82 N CB -0.035 38.535 38.487 0.138 0.000 0.966 82 N HN 0.564 nan 8.380 nan 0.000 0.450 83 D N -0.280 120.181 120.400 0.102 0.000 2.525 83 D HA 0.011 4.651 4.640 -0.000 0.000 0.231 83 D C -0.560 175.768 176.300 0.047 0.000 1.216 83 D CA -0.092 53.947 54.000 0.065 0.000 0.813 83 D CB 0.634 41.473 40.800 0.065 0.000 1.108 83 D HN 0.158 nan 8.370 nan 0.000 0.524 84 E N 1.098 121.323 120.200 0.041 0.000 2.197 84 E HA -0.213 4.137 4.350 -0.000 0.000 0.184 84 E C -0.187 176.429 176.600 0.026 0.000 1.439 84 E CA 0.522 56.934 56.400 0.019 0.000 0.688 84 E CB -1.034 28.669 29.700 0.004 0.000 1.090 84 E HN 0.391 nan 8.360 nan 0.000 0.341 85 M N 0.448 120.070 119.600 0.037 0.000 2.706 85 M HA 0.417 4.897 4.480 -0.000 0.000 0.304 85 M C -0.182 176.136 176.300 0.031 0.000 1.217 85 M CA -1.125 54.197 55.300 0.038 0.000 0.922 85 M CB 0.887 33.518 32.600 0.051 0.000 1.637 85 M HN 0.125 nan 8.290 nan 0.000 0.492 86 L N 1.941 123.181 121.223 0.029 0.000 2.288 86 L HA 0.164 4.504 4.340 -0.000 0.000 0.283 86 L C 1.150 178.038 176.870 0.028 0.000 1.072 86 L CA 0.256 55.110 54.840 0.022 0.000 0.862 86 L CB 0.089 42.156 42.059 0.013 0.000 1.245 86 L HN 0.765 nan 8.230 nan 0.000 0.432 87 E N 0.450 120.668 120.200 0.031 0.000 2.136 87 E HA -0.268 4.082 4.350 -0.000 0.000 0.202 87 E C -0.024 176.597 176.600 0.034 0.000 1.019 87 E CA 1.973 58.395 56.400 0.036 0.000 0.819 87 E CB -0.071 29.649 29.700 0.032 0.000 0.739 87 E HN 0.554 nan 8.360 nan 0.000 0.458 88 D N 0.277 120.691 120.400 0.023 0.000 2.663 88 D HA 0.093 4.733 4.640 -0.000 0.000 0.243 88 D C 0.747 177.052 176.300 0.009 0.000 1.218 88 D CA 0.309 54.320 54.000 0.017 0.000 0.846 88 D CB 0.298 41.104 40.800 0.010 0.000 1.014 88 D HN 0.270 nan 8.370 nan 0.000 0.476 89 R N -0.585 119.924 120.500 0.016 0.000 2.504 89 R HA 0.180 4.520 4.340 -0.000 0.000 0.341 89 R C -0.172 176.145 176.300 0.028 0.000 0.905 89 R CA -0.206 55.887 56.100 -0.011 0.000 1.133 89 R CB 0.329 30.614 30.300 -0.024 0.000 1.704 89 R HN 0.028 nan 8.270 nan 0.000 0.503 90 L N 2.848 124.122 121.223 0.086 0.000 2.461 90 L HA 0.306 4.646 4.340 -0.000 0.000 0.272 90 L C -0.440 176.597 176.870 0.278 0.000 1.197 90 L CA -0.046 54.896 54.840 0.169 0.000 0.836 90 L CB 0.473 42.597 42.059 0.109 0.000 1.105 90 L HN 0.078 nan 8.230 nan 0.000 0.477 91 F N 0.648 120.598 119.950 0.001 0.000 2.665 91 F HA 0.404 4.931 4.527 -0.000 0.000 0.308 91 F C -0.915 174.882 175.800 -0.006 0.000 1.112 91 F CA -1.538 56.461 58.000 -0.002 0.000 0.972 91 F CB 0.456 39.456 39.000 0.000 0.000 1.295 91 F HN -0.047 nan 8.300 nan 0.000 0.440 92 V N 4.792 124.561 119.914 -0.242 0.000 2.416 92 V HA 0.003 4.123 4.120 -0.000 0.000 0.260 92 V C 1.521 177.169 176.094 -0.743 0.000 1.018 92 V CA 0.544 62.623 62.300 -0.367 0.000 1.120 92 V CB -0.025 31.679 31.823 -0.198 0.000 1.081 92 V HN 0.968 nan 8.190 nan 0.000 0.474 93 K N 4.462 124.394 120.400 -0.781 0.000 1.984 93 K HA -0.079 4.241 4.320 -0.000 0.000 0.209 93 K C 0.768 177.138 176.600 -0.383 0.000 1.046 93 K CA 1.497 57.320 56.287 -0.773 0.000 0.934 93 K CB 0.288 32.567 32.500 -0.369 0.000 0.717 93 K HN 0.894 nan 8.250 nan 0.000 0.438 94 E N -1.020 119.029 120.200 -0.253 0.000 2.366 94 E HA 0.592 4.942 4.350 -0.000 0.000 0.278 94 E C -1.843 174.613 176.600 -0.240 0.000 0.923 94 E CA -1.176 55.126 56.400 -0.165 0.000 0.761 94 E CB 2.159 31.826 29.700 -0.055 0.000 1.231 94 E HN 0.180 nan 8.360 nan 0.000 0.443 95 A N 1.773 124.462 122.820 -0.218 0.000 2.594 95 A HA 0.783 5.103 4.320 -0.000 0.000 0.295 95 A C -1.851 175.632 177.584 -0.168 0.000 1.071 95 A CA -0.680 51.160 52.037 -0.327 0.000 0.685 95 A CB 1.136 20.013 19.000 -0.205 0.000 1.285 95 A HN 0.865 nan 8.150 nan 0.000 0.405 96 Y N -2.263 118.009 120.300 -0.047 0.000 2.774 96 Y HA 0.656 5.206 4.550 -0.000 0.000 0.346 96 Y C -1.499 174.386 175.900 -0.024 0.000 1.222 96 Y CA -1.769 56.314 58.100 -0.028 0.000 1.088 96 Y CB 0.491 38.942 38.460 -0.014 0.000 1.354 96 Y HN 0.705 nan 8.280 nan 0.000 0.455 97 V N 2.205 122.287 119.914 0.281 0.000 2.483 97 V HA 0.523 4.643 4.120 -0.000 0.000 0.297 97 V C -1.200 174.953 176.094 0.099 0.000 1.027 97 V CA -0.684 61.712 62.300 0.159 0.000 0.855 97 V CB 1.426 33.290 31.823 0.068 0.000 0.995 97 V HN 0.774 nan 8.190 nan 0.000 0.424 98 D N 2.766 123.223 120.400 0.096 0.000 2.340 98 D HA 0.681 5.321 4.640 -0.000 0.000 0.240 98 D C -0.089 176.157 176.300 -0.089 0.000 1.001 98 D CA -0.314 53.699 54.000 0.020 0.000 0.888 98 D CB 2.672 43.515 40.800 0.070 0.000 1.310 98 D HN 0.697 nan 8.370 nan 0.000 0.474 99 A N 0.846 123.600 122.820 -0.110 0.000 2.328 99 A HA 0.605 4.925 4.320 -0.000 0.000 0.284 99 A C 0.657 178.067 177.584 -0.290 0.000 1.160 99 A CA -0.135 51.797 52.037 -0.176 0.000 0.818 99 A CB 0.695 19.645 19.000 -0.085 0.000 1.087 99 A HN 0.542 nan 8.150 nan 0.000 0.504 100 G N 1.926 110.457 108.800 -0.449 0.000 2.630 100 G HA2 0.567 4.527 3.960 -0.000 0.000 0.223 100 G HA3 0.567 4.527 3.960 -0.000 0.000 0.223 100 G C -2.336 172.548 174.900 -0.027 0.000 1.434 100 G CA -1.216 43.671 45.100 -0.356 0.000 1.057 100 G HN 0.559 nan 8.290 nan 0.000 0.570 101 P HA 0.239 nan 4.420 nan 0.000 0.278 101 P C -0.387 176.932 177.300 0.031 0.000 1.268 101 P CA 0.271 63.418 63.100 0.079 0.000 0.813 101 P CB 0.359 32.116 31.700 0.095 0.000 1.180 102 T N 0.559 115.125 114.554 0.020 0.000 2.928 102 T HA 0.344 4.694 4.350 -0.000 0.000 0.296 102 T C -0.391 174.311 174.700 0.003 0.000 1.000 102 T CA -0.491 61.613 62.100 0.006 0.000 0.989 102 T CB 0.348 69.217 68.868 0.002 0.000 1.005 102 T HN 0.139 nan 8.240 nan 0.000 0.442 103 L N 4.326 125.550 121.223 0.000 0.000 2.423 103 L HA 0.257 4.597 4.340 -0.000 0.000 0.249 103 L C 0.658 177.526 176.870 -0.004 0.000 1.276 103 L CA -0.659 54.179 54.840 -0.004 0.000 1.199 103 L CB -0.425 41.631 42.059 -0.006 0.000 1.407 103 L HN 0.366 nan 8.230 nan 0.000 0.410 104 K N 3.140 123.538 120.400 -0.003 0.000 2.489 104 K HA 0.132 4.452 4.320 -0.000 0.000 0.278 104 K C 0.005 176.603 176.600 -0.004 0.000 1.000 104 K CA 0.291 56.576 56.287 -0.003 0.000 1.012 104 K CB 1.088 33.587 32.500 -0.002 0.000 0.903 104 K HN 0.464 nan 8.250 nan 0.000 0.485 105 R N 2.338 122.836 120.500 -0.004 0.000 2.626 105 R HA 0.350 4.690 4.340 -0.000 0.000 0.274 105 R C -1.310 174.988 176.300 -0.003 0.000 1.031 105 R CA -0.703 55.394 56.100 -0.004 0.000 0.898 105 R CB 1.343 31.640 30.300 -0.004 0.000 1.222 105 R HN 0.610 nan 8.270 nan 0.000 0.455 106 L N 5.351 126.572 121.223 -0.003 0.000 2.312 106 L HA 0.572 4.912 4.340 -0.000 0.000 0.281 106 L C -0.732 176.136 176.870 -0.003 0.000 1.070 106 L CA -0.569 54.269 54.840 -0.003 0.000 0.805 106 L CB 1.120 43.177 42.059 -0.003 0.000 1.174 106 L HN 0.671 nan 8.230 nan 0.000 0.434 107 I N 6.120 126.689 120.570 -0.002 0.000 2.545 107 I HA 0.537 4.707 4.170 -0.000 0.000 0.292 107 I C -2.428 173.688 176.117 -0.002 0.000 1.040 107 I CA -2.389 58.910 61.300 -0.002 0.000 1.068 107 I CB 2.660 40.659 38.000 -0.002 0.000 1.251 107 I HN 0.496 nan 8.210 nan 0.000 0.424 108 P HA 0.451 nan 4.420 nan 0.000 0.277 108 P C -1.379 175.920 177.300 -0.002 0.000 1.240 108 P CA -0.464 62.634 63.100 -0.002 0.000 0.798 108 P CB 0.909 32.608 31.700 -0.002 0.000 0.979 109 R N 1.122 121.621 120.500 -0.001 0.000 2.987 109 R HA 0.789 5.129 4.340 -0.000 0.000 0.248 109 R C -0.899 175.401 176.300 -0.001 0.000 1.264 109 R CA -1.031 55.069 56.100 -0.001 0.000 1.026 109 R CB 0.804 31.103 30.300 -0.001 0.000 1.286 109 R HN 0.493 nan 8.270 nan 0.000 0.483 110 A N 1.053 123.873 122.820 -0.001 0.000 2.483 110 A HA 0.309 4.629 4.320 -0.000 0.000 0.238 110 A C -0.595 176.989 177.584 -0.001 0.000 1.070 110 A CA 0.214 52.250 52.037 -0.001 0.000 0.770 110 A CB -0.152 18.848 19.000 -0.001 0.000 1.008 110 A HN 0.789 nan 8.150 nan 0.000 0.497 111 R N 0.783 121.283 120.500 -0.001 0.000 2.974 111 R HA -0.228 4.112 4.340 -0.000 0.000 0.258 111 R C 1.360 177.660 176.300 -0.001 0.000 0.892 111 R CA 0.843 56.943 56.100 -0.001 0.000 0.664 111 R CB -2.021 28.278 30.300 -0.001 0.000 1.478 111 R HN 2.416 nan 8.270 nan 0.000 0.498 112 G N 0.018 108.818 108.800 -0.001 0.000 3.327 112 G HA2 -0.512 3.448 3.960 -0.000 0.000 0.227 112 G HA3 -0.512 3.448 3.960 -0.000 0.000 0.227 112 G C 0.377 175.276 174.900 -0.001 0.000 1.287 112 G CA 1.026 46.126 45.100 -0.001 0.000 0.953 112 G HN 1.321 nan 8.290 nan 0.000 0.549 113 S N 1.042 116.741 115.700 -0.001 0.000 2.549 113 S HA 0.506 4.976 4.470 -0.000 0.000 0.278 113 S C 0.393 174.992 174.600 -0.001 0.000 1.344 113 S CA 1.104 59.304 58.200 -0.001 0.000 1.025 113 S CB 1.156 64.356 63.200 -0.001 0.000 0.851 113 S HN 2.199 nan 8.310 nan 0.000 0.530 114 A N 1.932 124.751 122.820 -0.001 0.000 2.437 114 A HA 0.875 5.195 4.320 -0.000 0.000 0.292 114 A C -0.533 177.050 177.584 -0.001 0.000 1.173 114 A CA -1.003 51.033 52.037 -0.001 0.000 0.785 114 A CB 1.153 20.152 19.000 -0.001 0.000 1.351 114 A HN 0.843 nan 8.150 nan 0.000 0.431 115 N N -1.317 117.382 118.700 -0.002 0.000 2.610 115 N HA 0.595 5.335 4.740 -0.000 0.000 0.264 115 N C -1.671 173.838 175.510 -0.002 0.000 1.348 115 N CA -0.390 52.660 53.050 -0.002 0.000 0.819 115 N CB 1.480 39.966 38.487 -0.002 0.000 1.521 115 N HN 0.530 nan 8.380 nan 0.000 0.497 116 I N 1.578 122.147 120.570 -0.002 0.000 2.362 116 I HA 0.410 4.580 4.170 -0.000 0.000 0.289 116 I C -0.160 175.956 176.117 -0.002 0.000 0.994 116 I CA -0.737 60.562 61.300 -0.002 0.000 1.158 116 I CB 1.326 39.325 38.000 -0.002 0.000 1.315 116 I HN 0.218 nan 8.210 nan 0.000 0.451 117 I N 5.512 126.080 120.570 -0.002 0.000 2.395 117 I HA 0.190 4.360 4.170 -0.000 0.000 0.289 117 I C 0.351 176.466 176.117 -0.003 0.000 1.023 117 I CA -0.398 60.901 61.300 -0.003 0.000 1.350 117 I CB 0.845 38.844 38.000 -0.003 0.000 1.409 117 I HN 0.530 nan 8.210 nan 0.000 0.507 118 K N 6.252 126.650 120.400 -0.003 0.000 2.267 118 K HA 0.213 4.533 4.320 -0.000 0.000 0.282 118 K C -0.242 176.355 176.600 -0.004 0.000 1.078 118 K CA -0.327 55.958 56.287 -0.003 0.000 0.903 118 K CB 0.673 33.171 32.500 -0.004 0.000 1.111 118 K HN 0.329 nan 8.250 nan 0.000 0.475 119 K N 4.944 125.343 120.400 -0.003 0.000 2.296 119 K HA 0.192 4.512 4.320 -0.000 0.000 0.257 119 K C 0.039 176.637 176.600 -0.003 0.000 1.088 119 K CA -0.453 55.832 56.287 -0.003 0.000 0.980 119 K CB 0.792 33.291 32.500 -0.003 0.000 1.430 119 K HN 0.413 nan 8.250 nan 0.000 0.441 120 R N 0.855 121.351 120.500 -0.005 0.000 2.896 120 R HA 0.195 4.535 4.340 -0.000 0.000 0.283 120 R C 0.791 177.086 176.300 -0.008 0.000 1.201 120 R CA 0.127 56.221 56.100 -0.009 0.000 1.178 120 R CB 0.098 30.389 30.300 -0.015 0.000 1.152 120 R HN 0.620 nan 8.270 nan 0.000 0.590 121 T N -3.269 111.272 114.554 -0.020 0.000 2.840 121 T HA 0.455 4.805 4.350 -0.000 0.000 0.317 121 T C -0.958 173.690 174.700 -0.086 0.000 1.401 121 T CA -0.947 61.143 62.100 -0.018 0.000 1.028 121 T CB 1.780 70.667 68.868 0.033 0.000 1.317 121 T HN 0.460 nan 8.240 nan 0.000 0.495 122 S N 0.693 116.344 115.700 -0.083 0.000 2.570 122 S HA 0.656 5.126 4.470 -0.000 0.000 0.286 122 S C -1.456 173.071 174.600 -0.122 0.000 1.099 122 S CA -1.007 57.105 58.200 -0.147 0.000 0.913 122 S CB 1.054 64.222 63.200 -0.053 0.000 1.085 122 S HN 0.806 nan 8.310 nan 0.000 0.480 123 H N 1.343 120.400 119.070 -0.022 0.000 2.581 123 H HA 0.467 5.023 4.556 -0.000 0.000 0.308 123 H C -0.702 174.614 175.328 -0.020 0.000 1.040 123 H CA -0.667 55.344 56.048 -0.061 0.000 1.231 123 H CB 0.213 29.931 29.762 -0.074 0.000 1.396 123 H HN 0.417 nan 8.280 nan 0.000 0.467 124 I N 3.237 123.846 120.570 0.064 0.000 2.297 124 I HA 0.150 4.320 4.170 -0.000 0.000 0.291 124 I C 0.650 176.706 176.117 -0.101 0.000 1.033 124 I CA -0.404 60.891 61.300 -0.007 0.000 1.253 124 I CB 1.051 39.030 38.000 -0.034 0.000 1.396 124 I HN 0.443 nan 8.210 nan 0.000 0.476 125 T N 5.193 119.640 114.554 -0.178 0.000 2.863 125 T HA 0.777 5.127 4.350 -0.000 0.000 0.285 125 T C -0.781 173.581 174.700 -0.562 0.000 1.009 125 T CA -0.691 61.162 62.100 -0.411 0.000 0.989 125 T CB 1.894 70.537 68.868 -0.376 0.000 1.004 125 T HN 0.432 nan 8.240 nan 0.000 0.455 126 I N 2.706 122.943 120.570 -0.554 0.000 2.619 126 I HA 0.696 4.866 4.170 -0.000 0.000 0.292 126 I C -1.808 174.066 176.117 -0.405 0.000 1.100 126 I CA -1.431 59.602 61.300 -0.444 0.000 1.043 126 I CB 1.768 39.593 38.000 -0.290 0.000 1.239 126 I HN 0.833 nan 8.210 nan 0.000 0.420 127 I N 8.028 128.422 120.570 -0.292 0.000 2.382 127 I HA 0.451 4.621 4.170 -0.000 0.000 0.286 127 I C -0.289 175.748 176.117 -0.134 0.000 1.002 127 I CA -1.073 60.142 61.300 -0.140 0.000 1.135 127 I CB 1.709 39.694 38.000 -0.025 0.000 1.288 127 I HN 0.588 nan 8.210 nan 0.000 0.448 128 V N 3.602 123.469 119.914 -0.079 0.000 2.617 128 V HA 0.982 5.102 4.120 -0.000 0.000 0.298 128 V C -0.055 176.048 176.094 0.014 0.000 1.048 128 V CA -0.232 62.031 62.300 -0.061 0.000 0.964 128 V CB 1.468 33.280 31.823 -0.019 0.000 1.004 128 V HN 0.826 nan 8.190 nan 0.000 0.466 129 A N 2.840 125.708 122.820 0.080 0.000 2.547 129 A HA 0.626 4.946 4.320 -0.000 0.000 0.297 129 A C -0.538 177.277 177.584 0.385 0.000 1.056 129 A CA -0.833 51.325 52.037 0.202 0.000 0.688 129 A CB 1.166 20.282 19.000 0.194 0.000 1.282 129 A HN 0.933 nan 8.150 nan 0.000 0.400 130 E N 1.797 122.128 120.200 0.219 0.000 2.414 130 E HA 0.042 4.392 4.350 -0.000 0.000 0.263 130 E C 0.437 177.052 176.600 0.026 0.000 1.000 130 E CA 0.056 56.531 56.400 0.126 0.000 0.914 130 E CB 1.321 31.055 29.700 0.057 0.000 0.948 130 E HN 0.624 nan 8.360 nan 0.000 0.444 131 K N 2.338 122.596 120.400 -0.237 0.000 2.143 131 K HA 0.110 4.430 4.320 -0.000 0.000 0.209 131 K C 0.544 176.955 176.600 -0.316 0.000 1.042 131 K CA 1.022 56.927 56.287 -0.637 0.000 1.000 131 K CB -0.236 31.671 32.500 -0.987 0.000 1.134 131 K HN 0.673 nan 8.250 nan 0.000 0.456 132 G N 0.210 108.856 108.800 -0.256 0.000 2.755 132 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.686 132 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.686 132 G C -0.360 174.454 174.900 -0.143 0.000 1.427 132 G CA 0.153 45.163 45.100 -0.149 0.000 0.873 132 G HN 0.680 nan 8.290 nan 0.000 0.580 133 N N 0.123 118.767 118.700 -0.093 0.000 2.322 133 N HA 0.103 4.843 4.740 -0.000 0.000 0.186 133 N C 1.111 176.591 175.510 -0.050 0.000 1.037 133 N CA 0.891 53.898 53.050 -0.072 0.000 0.869 133 N CB 0.274 38.729 38.487 -0.053 0.000 1.036 133 N HN 0.664 nan 8.380 nan 0.000 0.439 134 K N 0.000 120.376 120.400 -0.040 0.000 2.780 134 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 134 K CA 0.000 56.271 56.287 -0.026 0.000 0.838 134 K CB 0.000 32.488 32.500 -0.020 0.000 1.064 134 K HN 0.000 nan 8.250 nan 0.000 0.543