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 1g86_1_A DATA FIRST_RESID 2 DATA SEQUENCE SLLPVPYTEA ASLSTGSTVT IKGRPLVCFL NEPYLQVDFH TEMKEESDIV DATA SEQUENCE FHFQVCFGRR VVMNSREYGA WKQQVESKNM PFQDGQEFEL SISVLPDKYQ DATA SEQUENCE VMVNGQSSYT FDHRIKPEAV KMVQVWRDIS LTKFNVSYLK R 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.607 174.600 0.011 0.000 1.055 2 S CA 0.000 58.205 58.200 0.008 0.000 1.107 2 S CB 0.000 63.197 63.200 -0.006 0.000 0.593 3 L N 2.201 123.425 121.223 0.001 0.000 1.991 3 L HA 0.165 4.505 4.340 0.000 0.000 0.221 3 L C 1.165 178.043 176.870 0.013 0.000 1.079 3 L CA 1.771 56.614 54.840 0.004 0.000 0.778 3 L CB -1.741 40.314 42.059 -0.007 0.000 0.893 3 L HN 0.546 nan 8.230 nan 0.000 0.437 4 L N 0.728 121.945 121.223 -0.009 0.000 2.334 4 L HA 0.314 4.655 4.340 0.000 0.000 0.277 4 L C -1.963 174.954 176.870 0.078 0.000 1.075 4 L CA -1.926 52.915 54.840 0.002 0.000 0.804 4 L CB 0.855 42.790 42.059 -0.206 0.000 1.174 4 L HN 0.029 nan 8.230 nan 0.000 0.438 5 P HA 0.178 nan 4.420 nan 0.000 0.275 5 P C -1.021 176.406 177.300 0.211 0.000 1.228 5 P CA -0.218 62.977 63.100 0.158 0.000 0.786 5 P CB 1.602 33.385 31.700 0.138 0.000 0.927 6 V N 3.992 124.005 119.914 0.164 0.000 2.577 6 V HA 0.295 4.415 4.120 0.000 0.000 0.303 6 V C -2.132 174.061 176.094 0.164 0.000 1.042 6 V CA -1.636 60.783 62.300 0.198 0.000 0.872 6 V CB 1.270 33.211 31.823 0.196 0.000 0.998 6 V HN 0.552 nan 8.190 nan 0.000 0.423 7 P HA 0.141 nan 4.420 nan 0.000 0.265 7 P C -1.323 176.053 177.300 0.125 0.000 1.193 7 P CA 0.089 63.292 63.100 0.171 0.000 0.765 7 P CB 0.100 31.807 31.700 0.012 0.000 0.823 8 Y N 1.898 122.220 120.300 0.037 0.000 2.341 8 Y HA 0.473 5.023 4.550 0.000 0.000 0.337 8 Y C -0.399 175.428 175.900 -0.120 0.000 1.014 8 Y CA -0.179 57.889 58.100 -0.053 0.000 1.111 8 Y CB 1.322 39.739 38.460 -0.071 0.000 1.194 8 Y HN 0.284 nan 8.280 nan 0.000 0.462 9 T N 6.399 120.419 114.554 -0.889 0.000 2.848 9 T HA 0.364 4.714 4.350 0.000 0.000 0.285 9 T C -1.480 172.748 174.700 -0.788 0.000 0.995 9 T CA -0.830 60.896 62.100 -0.623 0.000 0.970 9 T CB 1.372 70.018 68.868 -0.371 0.000 0.976 9 T HN 0.672 nan 8.240 nan 0.000 0.441 10 E N 1.447 121.354 120.200 -0.487 0.000 2.290 10 E HA 0.623 4.973 4.350 0.000 0.000 0.274 10 E C -0.864 175.707 176.600 -0.049 0.000 0.889 10 E CA -0.834 55.409 56.400 -0.261 0.000 0.760 10 E CB 1.547 31.167 29.700 -0.134 0.000 1.206 10 E HN 0.777 nan 8.360 nan 0.000 0.419 11 A N 2.634 125.447 122.820 -0.012 0.000 2.462 11 A HA 0.635 4.956 4.320 0.000 0.000 0.243 11 A C -0.278 177.379 177.584 0.121 0.000 1.076 11 A CA 0.627 52.683 52.037 0.031 0.000 0.773 11 A CB 0.482 19.488 19.000 0.010 0.000 1.010 11 A HN 0.661 nan 8.150 nan 0.000 0.493 12 A N 1.361 124.257 122.820 0.127 0.000 2.602 12 A HA 0.799 5.119 4.320 0.000 0.000 0.290 12 A C -0.431 177.253 177.584 0.167 0.000 1.114 12 A CA -0.387 51.778 52.037 0.213 0.000 0.683 12 A CB 1.152 20.258 19.000 0.178 0.000 1.281 12 A HN 1.162 nan 8.150 nan 0.000 0.416 13 S N -0.149 115.712 115.700 0.269 0.000 2.571 13 S HA 0.724 5.194 4.470 0.000 0.000 0.284 13 S C -1.125 173.573 174.600 0.162 0.000 1.128 13 S CA -0.358 57.963 58.200 0.201 0.000 0.970 13 S CB 0.913 64.245 63.200 0.220 0.000 1.039 13 S HN 0.569 nan 8.310 nan 0.000 0.485 14 L N 1.853 123.116 121.223 0.066 0.000 2.370 14 L HA 0.856 5.196 4.340 0.000 0.000 0.266 14 L C -0.075 176.810 176.870 0.025 0.000 1.002 14 L CA -0.511 54.342 54.840 0.022 0.000 0.818 14 L CB 2.221 44.284 42.059 0.008 0.000 1.325 14 L HN 0.634 nan 8.230 nan 0.000 0.418 15 S N -0.645 115.061 115.700 0.009 0.000 2.656 15 S HA 0.462 4.932 4.470 0.000 0.000 0.273 15 S C -0.929 173.659 174.600 -0.020 0.000 1.168 15 S CA -0.496 57.697 58.200 -0.011 0.000 0.817 15 S CB 1.993 65.198 63.200 0.008 0.000 1.146 15 S HN 0.584 nan 8.310 nan 0.000 0.475 16 T N 1.921 116.455 114.554 -0.033 0.000 2.908 16 T HA 0.434 4.785 4.350 0.000 0.000 0.301 16 T C 1.318 176.014 174.700 -0.006 0.000 1.019 16 T CA 1.376 63.463 62.100 -0.021 0.000 1.152 16 T CB 0.049 68.904 68.868 -0.021 0.000 0.966 16 T HN 1.516 nan 8.240 nan 0.000 0.540 17 G N 2.898 111.698 108.800 -0.000 0.000 2.194 17 G HA2 -0.248 3.712 3.960 0.000 0.000 0.236 17 G HA3 -0.248 3.712 3.960 0.000 0.000 0.236 17 G C 0.421 175.315 174.900 -0.010 0.000 0.987 17 G CA -0.019 45.081 45.100 -0.001 0.000 0.635 17 G HN 0.773 nan 8.290 nan 0.000 0.520 18 S N 0.696 116.388 115.700 -0.013 0.000 2.580 18 S HA 0.636 5.106 4.470 0.000 0.000 0.274 18 S C 0.226 174.809 174.600 -0.029 0.000 1.329 18 S CA 0.672 58.842 58.200 -0.049 0.000 1.036 18 S CB 1.428 64.593 63.200 -0.060 0.000 0.919 18 S HN 0.470 nan 8.310 nan 0.000 0.515 19 T N 2.147 116.654 114.554 -0.077 0.000 2.881 19 T HA 0.455 4.805 4.350 0.000 0.000 0.290 19 T C -0.972 173.663 174.700 -0.107 0.000 1.000 19 T CA -0.487 61.585 62.100 -0.047 0.000 0.978 19 T CB 1.329 70.172 68.868 -0.043 0.000 0.997 19 T HN 0.307 nan 8.240 nan 0.000 0.443 20 V N 3.512 123.392 119.914 -0.057 0.000 2.384 20 V HA 0.532 4.652 4.120 0.000 0.000 0.287 20 V C 0.102 176.126 176.094 -0.118 0.000 1.020 20 V CA -0.608 61.604 62.300 -0.146 0.000 0.850 20 V CB 1.608 33.422 31.823 -0.015 0.000 0.987 20 V HN 0.989 nan 8.190 nan 0.000 0.436 21 T N 6.580 121.002 114.554 -0.219 0.000 2.797 21 T HA 0.734 5.084 4.350 0.000 0.000 0.279 21 T C -0.394 174.237 174.700 -0.114 0.000 0.991 21 T CA -0.193 61.841 62.100 -0.109 0.000 0.979 21 T CB 1.184 70.001 68.868 -0.084 0.000 0.943 21 T HN 0.405 nan 8.240 nan 0.000 0.444 22 I N 2.848 123.452 120.570 0.056 0.000 2.498 22 I HA 0.434 4.604 4.170 0.000 0.000 0.290 22 I C -0.219 176.001 176.117 0.171 0.000 1.032 22 I CA -0.866 60.534 61.300 0.166 0.000 1.073 22 I CB 1.997 40.196 38.000 0.333 0.000 1.251 22 I HN 0.255 nan 8.210 nan 0.000 0.426 23 K N 4.456 124.895 120.400 0.065 0.000 2.376 23 K HA 0.786 5.106 4.320 0.000 0.000 0.257 23 K C -0.334 176.131 176.600 -0.226 0.000 0.939 23 K CA -0.532 55.711 56.287 -0.074 0.000 0.809 23 K CB 2.708 35.173 32.500 -0.058 0.000 1.121 23 K HN 0.890 nan 8.250 nan 0.000 0.425 24 G N 1.549 109.941 108.800 -0.680 0.000 2.634 24 G HA2 0.544 4.504 3.960 0.000 0.000 0.309 24 G HA3 0.544 4.504 3.960 0.000 0.000 0.309 24 G C -1.691 172.670 174.900 -0.898 0.000 1.299 24 G CA -0.620 44.099 45.100 -0.634 0.000 0.798 24 G HN 0.449 nan 8.290 nan 0.000 0.490 25 R N -0.122 120.158 120.500 -0.366 0.000 2.604 25 R HA 0.506 4.846 4.340 0.000 0.000 0.270 25 R C -3.064 173.275 176.300 0.065 0.000 1.052 25 R CA -1.367 54.659 56.100 -0.124 0.000 0.902 25 R CB 2.615 32.851 30.300 -0.106 0.000 1.233 25 R HN 0.333 nan 8.270 nan 0.000 0.455 26 P HA 0.071 nan 4.420 nan 0.000 0.269 26 P C 0.247 177.523 177.300 -0.040 0.000 1.209 26 P CA -0.067 62.965 63.100 -0.112 0.000 0.776 26 P CB 0.630 32.097 31.700 -0.388 0.000 0.876 27 L N 1.569 122.783 121.223 -0.016 0.000 2.341 27 L HA 0.056 4.396 4.340 0.000 0.000 0.214 27 L C 1.088 177.950 176.870 -0.014 0.000 1.115 27 L CA 0.589 55.428 54.840 -0.002 0.000 0.820 27 L CB -0.110 41.962 42.059 0.021 0.000 0.944 27 L HN 0.274 nan 8.230 nan 0.000 0.452 28 V N -5.762 114.138 119.914 -0.024 0.000 3.141 28 V HA 0.417 4.537 4.120 0.000 0.000 0.312 28 V C 0.012 176.109 176.094 0.005 0.000 1.157 28 V CA -1.701 60.590 62.300 -0.016 0.000 1.041 28 V CB 1.525 33.337 31.823 -0.018 0.000 1.071 28 V HN -0.128 nan 8.190 nan 0.000 0.441 29 C N 1.024 120.330 119.300 0.011 0.000 2.665 29 C HA 0.221 4.681 4.460 0.000 0.000 0.416 29 C C 1.805 176.887 174.990 0.154 0.000 1.305 29 C CA 0.374 59.414 59.018 0.037 0.000 1.903 29 C CB -0.913 26.832 27.740 0.008 0.000 2.704 29 C HN 0.885 nan 8.230 nan 0.000 0.629 30 F N 0.580 120.477 119.950 -0.088 0.000 2.250 30 F HA -0.148 4.379 4.527 0.000 0.000 0.301 30 F C 2.114 177.880 175.800 -0.057 0.000 1.077 30 F CA 0.508 58.467 58.000 -0.069 0.000 1.348 30 F CB -0.137 38.847 39.000 -0.025 0.000 1.040 30 F HN 0.619 nan 8.300 nan 0.000 0.509 31 L N 0.529 121.835 121.223 0.138 0.000 2.191 31 L HA -0.187 4.153 4.340 0.000 0.000 0.212 31 L C 1.437 178.312 176.870 0.008 0.000 1.103 31 L CA 1.763 56.637 54.840 0.056 0.000 0.769 31 L CB -0.591 41.488 42.059 0.034 0.000 0.908 31 L HN -0.035 nan 8.230 nan 0.000 0.438 32 N N 0.678 119.375 118.700 -0.005 0.000 2.270 32 N HA 0.016 4.756 4.740 0.000 0.000 0.198 32 N C -0.502 174.941 175.510 -0.112 0.000 1.117 32 N CA 0.266 53.289 53.050 -0.045 0.000 0.845 32 N CB -0.009 38.458 38.487 -0.034 0.000 0.980 32 N HN 0.396 nan 8.380 nan 0.000 0.486 33 E N 0.308 120.426 120.200 -0.136 0.000 2.291 33 E HA -0.149 4.201 4.350 0.000 0.000 0.181 33 E C -2.352 173.963 176.600 -0.476 0.000 1.480 33 E CA 0.070 56.297 56.400 -0.288 0.000 0.674 33 E CB -1.140 28.377 29.700 -0.306 0.000 1.108 33 E HN 0.379 nan 8.360 nan 0.000 0.357 34 P HA 0.207 nan 4.420 nan 0.000 0.276 34 P C -0.591 176.525 177.300 -0.307 0.000 1.252 34 P CA 0.085 63.025 63.100 -0.268 0.000 0.802 34 P CB 0.584 32.228 31.700 -0.093 0.000 1.035 35 Y N -0.224 120.064 120.300 -0.020 0.000 2.630 35 Y HA 0.631 5.181 4.550 0.000 0.000 0.337 35 Y C 0.155 175.934 175.900 -0.202 0.000 1.051 35 Y CA -1.178 56.783 58.100 -0.231 0.000 1.121 35 Y CB 1.836 40.096 38.460 -0.333 0.000 1.299 35 Y HN 0.169 nan 8.280 nan 0.000 0.498 36 L N 1.765 122.811 121.223 -0.295 0.000 2.455 36 L HA 0.562 4.902 4.340 0.000 0.000 0.264 36 L C -1.516 175.090 176.870 -0.440 0.000 0.968 36 L CA -0.485 54.188 54.840 -0.279 0.000 0.827 36 L CB 2.319 44.151 42.059 -0.378 0.000 1.317 36 L HN 0.751 nan 8.230 nan 0.000 0.407 37 Q N 3.098 122.666 119.800 -0.388 0.000 2.331 37 Q HA 0.787 5.127 4.340 0.000 0.000 0.272 37 Q C -2.127 173.819 176.000 -0.090 0.000 1.062 37 Q CA -0.736 54.806 55.803 -0.435 0.000 0.806 37 Q CB 2.532 30.801 28.738 -0.782 0.000 1.312 37 Q HN 0.633 nan 8.270 nan 0.000 0.431 38 V N 3.618 123.512 119.914 -0.033 0.000 2.483 38 V HA 0.490 4.610 4.120 0.000 0.000 0.297 38 V C -1.111 174.988 176.094 0.008 0.000 1.027 38 V CA -0.723 61.648 62.300 0.119 0.000 0.855 38 V CB 1.912 33.789 31.823 0.089 0.000 0.995 38 V HN 0.779 nan 8.190 nan 0.000 0.424 39 D N 4.086 124.625 120.400 0.233 0.000 2.629 39 D HA 0.457 5.097 4.640 0.000 0.000 0.250 39 D C -1.069 175.454 176.300 0.372 0.000 1.126 39 D CA -0.287 53.810 54.000 0.162 0.000 0.852 39 D CB 2.225 43.156 40.800 0.219 0.000 1.335 39 D HN 0.198 nan 8.370 nan 0.000 0.518 40 F N 2.305 122.253 119.950 -0.004 0.000 2.350 40 F HA 0.220 4.747 4.527 0.000 0.000 0.365 40 F C 1.105 176.890 175.800 -0.026 0.000 1.122 40 F CA -0.423 57.623 58.000 0.076 0.000 1.139 40 F CB 0.348 39.428 39.000 0.134 0.000 1.220 40 F HN 0.140 nan 8.300 nan 0.000 0.499 41 H N 1.007 120.211 119.070 0.223 0.000 2.496 41 H HA 0.191 4.747 4.556 0.000 0.000 0.342 41 H C 1.108 176.481 175.328 0.074 0.000 1.170 41 H CA 0.318 56.430 56.048 0.107 0.000 1.274 41 H CB 1.841 31.630 29.762 0.045 0.000 1.538 41 H HN 0.518 nan 8.280 nan 0.000 0.542 42 T N -1.267 113.381 114.554 0.158 0.000 3.081 42 T HA 0.082 4.433 4.350 0.000 0.000 0.255 42 T C 0.430 175.165 174.700 0.059 0.000 1.113 42 T CA 0.238 62.388 62.100 0.083 0.000 1.082 42 T CB 0.570 69.451 68.868 0.022 0.000 0.939 42 T HN 0.420 nan 8.240 nan 0.000 0.506 43 E N -0.099 120.140 120.200 0.066 0.000 2.433 43 E HA 0.429 4.779 4.350 0.000 0.000 0.273 43 E C 0.411 176.998 176.600 -0.022 0.000 0.950 43 E CA -0.915 55.490 56.400 0.009 0.000 0.796 43 E CB 1.336 31.023 29.700 -0.021 0.000 1.330 43 E HN -0.045 nan 8.360 nan 0.000 0.455 44 M N 0.212 119.781 119.600 -0.053 0.000 2.557 44 M HA -0.020 4.460 4.480 0.000 0.000 0.259 44 M C 0.554 176.762 176.300 -0.155 0.000 1.086 44 M CA 0.972 56.217 55.300 -0.091 0.000 1.096 44 M CB -0.773 31.782 32.600 -0.075 0.000 1.424 44 M HN 0.295 nan 8.290 nan 0.000 0.488 45 K N 0.975 121.281 120.400 -0.156 0.000 2.174 45 K HA 0.182 4.502 4.320 0.000 0.000 0.275 45 K C 0.629 177.033 176.600 -0.326 0.000 1.015 45 K CA -0.305 55.867 56.287 -0.193 0.000 0.933 45 K CB 0.809 33.233 32.500 -0.128 0.000 1.025 45 K HN 0.204 nan 8.250 nan 0.000 0.463 46 E N 1.947 121.933 120.200 -0.357 0.000 2.338 46 E HA -0.204 4.147 4.350 0.000 0.000 0.197 46 E C 0.824 177.267 176.600 -0.262 0.000 1.007 46 E CA 0.867 56.974 56.400 -0.487 0.000 0.849 46 E CB 0.009 29.485 29.700 -0.374 0.000 0.774 46 E HN 0.793 nan 8.360 nan 0.000 0.506 47 E N 2.142 122.249 120.200 -0.156 0.000 2.489 47 E HA -0.027 4.323 4.350 0.000 0.000 0.193 47 E C 0.497 177.074 176.600 -0.039 0.000 1.057 47 E CA 0.239 56.597 56.400 -0.070 0.000 0.866 47 E CB 0.059 29.718 29.700 -0.068 0.000 0.916 47 E HN 0.221 nan 8.360 nan 0.000 0.500 48 S N 0.787 116.474 115.700 -0.020 0.000 2.608 48 S HA 0.088 4.558 4.470 0.000 0.000 0.261 48 S C 0.153 174.799 174.600 0.076 0.000 1.314 48 S CA -0.694 57.520 58.200 0.024 0.000 0.992 48 S CB 0.767 63.987 63.200 0.033 0.000 0.935 48 S HN -0.054 nan 8.310 nan 0.000 0.564 49 D N 0.246 120.614 120.400 -0.053 0.000 2.378 49 D HA 0.303 4.943 4.640 0.000 0.000 0.238 49 D C -0.262 175.959 176.300 -0.133 0.000 1.180 49 D CA 0.372 54.282 54.000 -0.150 0.000 0.895 49 D CB 0.176 40.849 40.800 -0.211 0.000 1.192 49 D HN 0.519 nan 8.370 nan 0.000 0.438 50 I N 1.542 121.971 120.570 -0.235 0.000 2.410 50 I HA 0.047 4.217 4.170 0.000 0.000 0.286 50 I C 1.165 177.263 176.117 -0.032 0.000 1.009 50 I CA -0.640 60.519 61.300 -0.235 0.000 1.111 50 I CB 2.062 39.855 38.000 -0.345 0.000 1.262 50 I HN 0.120 nan 8.210 nan 0.000 0.443 51 V N 6.485 126.461 119.914 0.105 0.000 2.453 51 V HA -0.067 4.053 4.120 0.000 0.000 0.247 51 V C 0.096 176.415 176.094 0.375 0.000 1.048 51 V CA 1.423 63.882 62.300 0.265 0.000 1.049 51 V CB -0.224 31.805 31.823 0.343 0.000 0.672 51 V HN 0.578 nan 8.190 nan 0.000 0.457 52 F N 0.310 120.261 119.950 0.001 0.000 2.607 52 F HA 0.571 5.098 4.527 0.000 0.000 0.322 52 F C -0.864 174.738 175.800 -0.329 0.000 1.176 52 F CA -1.630 56.166 58.000 -0.340 0.000 0.977 52 F CB 1.090 39.615 39.000 -0.792 0.000 1.242 52 F HN 0.211 nan 8.300 nan 0.000 0.465 53 H N 6.207 124.842 119.070 -0.725 0.000 2.505 53 H HA 0.574 5.130 4.556 0.000 0.000 0.338 53 H C -2.193 172.619 175.328 -0.860 0.000 1.057 53 H CA -0.808 54.908 56.048 -0.554 0.000 1.202 53 H CB 1.326 31.073 29.762 -0.025 0.000 1.466 53 H HN 0.530 nan 8.280 nan 0.000 0.499 54 F N 5.328 124.457 119.950 -1.369 0.000 2.445 54 F HA 0.324 4.851 4.527 0.000 0.000 0.348 54 F C -1.240 173.968 175.800 -0.988 0.000 1.125 54 F CA -0.437 56.835 58.000 -1.213 0.000 0.983 54 F CB 1.465 39.788 39.000 -1.129 0.000 1.198 54 F HN 0.693 nan 8.300 nan 0.000 0.436 55 Q N 6.141 125.163 119.800 -1.297 0.000 2.325 55 Q HA 0.601 4.941 4.340 0.000 0.000 0.270 55 Q C -1.924 173.446 176.000 -1.050 0.000 1.020 55 Q CA -0.784 54.395 55.803 -1.039 0.000 0.785 55 Q CB 2.125 30.363 28.738 -0.834 0.000 1.259 55 Q HN 0.569 nan 8.270 nan 0.000 0.452 56 V N 3.508 122.809 119.914 -1.022 0.000 2.394 56 V HA 0.327 4.447 4.120 0.000 0.000 0.282 56 V C -0.391 175.230 176.094 -0.788 0.000 1.031 56 V CA -0.727 60.942 62.300 -1.051 0.000 0.881 56 V CB 1.372 32.307 31.823 -1.480 0.000 0.982 56 V HN 0.878 nan 8.190 nan 0.000 0.451 57 C N 5.864 124.834 119.300 -0.550 0.000 2.146 57 C HA 0.454 4.914 4.460 0.000 0.000 0.338 57 C C 0.433 175.138 174.990 -0.475 0.000 1.074 57 C CA -1.046 57.789 59.018 -0.305 0.000 1.527 57 C CB -1.502 26.174 27.740 -0.108 0.000 1.915 57 C HN 0.724 nan 8.230 nan 0.000 0.453 58 F N 2.148 121.731 119.950 -0.612 0.000 2.580 58 F HA 0.294 4.821 4.527 0.000 0.000 0.398 58 F C 1.634 176.930 175.800 -0.840 0.000 1.023 58 F CA 2.055 59.487 58.000 -0.946 0.000 1.188 58 F CB 0.250 38.423 39.000 -1.378 0.000 1.005 58 F HN 0.928 nan 8.300 nan 0.000 0.546 59 G N 2.400 110.968 108.800 -0.387 0.000 2.176 59 G HA2 -0.331 3.629 3.960 0.000 0.000 0.253 59 G HA3 -0.331 3.629 3.960 0.000 0.000 0.253 59 G C 0.821 175.698 174.900 -0.037 0.000 0.979 59 G CA 0.640 45.704 45.100 -0.059 0.000 0.641 59 G HN 0.626 nan 8.290 nan 0.000 0.530 60 R N -0.148 120.289 120.500 -0.106 0.000 2.450 60 R HA 0.612 4.952 4.340 0.000 0.000 0.149 60 R C 1.120 177.378 176.300 -0.070 0.000 1.895 60 R CA 1.223 57.277 56.100 -0.077 0.000 1.488 60 R CB 0.247 30.487 30.300 -0.100 0.000 1.316 60 R HN 0.599 nan 8.270 nan 0.000 0.474 61 R N -1.392 119.031 120.500 -0.127 0.000 2.810 61 R HA 0.717 5.057 4.340 0.000 0.000 0.266 61 R C -1.463 174.688 176.300 -0.248 0.000 1.061 61 R CA -0.993 55.032 56.100 -0.125 0.000 0.943 61 R CB 1.473 31.709 30.300 -0.107 0.000 1.237 61 R HN -0.027 nan 8.270 nan 0.000 0.459 62 V N 0.878 120.633 119.914 -0.265 0.000 2.709 62 V HA 0.574 4.695 4.120 0.000 0.000 0.308 62 V C -0.989 174.856 176.094 -0.415 0.000 1.062 62 V CA -0.762 61.231 62.300 -0.512 0.000 0.901 62 V CB 2.151 33.571 31.823 -0.672 0.000 1.003 62 V HN 0.533 nan 8.190 nan 0.000 0.425 63 V N 5.711 125.313 119.914 -0.518 0.000 2.680 63 V HA 0.625 4.745 4.120 0.000 0.000 0.309 63 V C -0.326 175.527 176.094 -0.403 0.000 1.052 63 V CA -0.439 61.654 62.300 -0.346 0.000 0.908 63 V CB 1.994 33.641 31.823 -0.294 0.000 1.001 63 V HN 0.861 nan 8.190 nan 0.000 0.431 64 M N 4.192 123.692 119.600 -0.167 0.000 2.518 64 M HA 0.595 5.075 4.480 0.000 0.000 0.300 64 M C -0.681 175.688 176.300 0.115 0.000 1.175 64 M CA -0.378 54.831 55.300 -0.153 0.000 0.890 64 M CB 2.409 34.984 32.600 -0.041 0.000 1.710 64 M HN 0.702 nan 8.290 nan 0.000 0.453 65 N N -0.177 118.601 118.700 0.131 0.000 3.387 65 N HA 0.565 5.305 4.740 0.000 0.000 0.294 65 N C -2.016 173.729 175.510 0.391 0.000 1.519 65 N CA -0.396 52.878 53.050 0.373 0.000 0.875 65 N CB 1.877 40.557 38.487 0.320 0.000 1.657 65 N HN 0.736 nan 8.380 nan 0.000 0.527 66 S N -0.536 115.433 115.700 0.449 0.000 2.564 66 S HA 0.662 5.132 4.470 0.000 0.000 0.274 66 S C -1.124 173.516 174.600 0.068 0.000 1.124 66 S CA -0.853 57.515 58.200 0.279 0.000 0.869 66 S CB 2.551 65.948 63.200 0.329 0.000 1.105 66 S HN 0.617 nan 8.310 nan 0.000 0.472 67 R N 0.938 121.269 120.500 -0.281 0.000 2.388 67 R HA 0.411 4.751 4.340 0.000 0.000 0.314 67 R C -1.264 174.857 176.300 -0.299 0.000 0.959 67 R CA -0.230 55.511 56.100 -0.597 0.000 0.851 67 R CB 0.842 30.393 30.300 -1.247 0.000 1.168 67 R HN 0.843 nan 8.270 nan 0.000 0.472 68 E N 3.770 123.875 120.200 -0.158 0.000 2.176 68 E HA 0.163 4.513 4.350 0.000 0.000 0.267 68 E C -1.061 175.533 176.600 -0.010 0.000 0.893 68 E CA -0.909 55.446 56.400 -0.076 0.000 0.761 68 E CB 1.388 31.132 29.700 0.074 0.000 1.133 68 E HN 0.581 nan 8.360 nan 0.000 0.409 69 Y N 1.972 122.234 120.300 -0.063 0.000 3.589 69 Y HA -0.305 4.245 4.550 0.000 0.000 0.218 69 Y C 1.275 177.129 175.900 -0.076 0.000 1.234 69 Y CA 1.186 59.255 58.100 -0.052 0.000 1.576 69 Y CB -1.579 36.864 38.460 -0.028 0.000 1.487 69 Y HN 1.046 nan 8.280 nan 0.000 0.616 70 G N -1.817 106.911 108.800 -0.120 0.000 2.179 70 G HA2 -0.046 3.914 3.960 0.000 0.000 0.260 70 G HA3 -0.046 3.914 3.960 0.000 0.000 0.260 70 G C 0.155 174.953 174.900 -0.171 0.000 0.977 70 G CA -0.010 45.007 45.100 -0.139 0.000 0.641 70 G HN 1.540 nan 8.290 nan 0.000 0.533 71 A N -0.623 122.114 122.820 -0.137 0.000 2.342 71 A HA 0.674 4.994 4.320 0.000 0.000 0.323 71 A C -0.191 177.309 177.584 -0.140 0.000 1.125 71 A CA -0.638 51.344 52.037 -0.092 0.000 0.785 71 A CB 0.778 19.792 19.000 0.023 0.000 1.221 71 A HN 0.559 nan 8.150 nan 0.000 0.463 72 W N 2.456 123.753 121.300 -0.006 0.000 2.190 72 W HA 0.336 4.996 4.660 0.000 0.000 0.330 72 W C 0.879 177.407 176.519 0.015 0.000 1.299 72 W CA -0.045 57.286 57.345 -0.023 0.000 1.215 72 W CB 0.843 30.265 29.460 -0.063 0.000 1.147 72 W HN 0.546 nan 8.180 nan 0.000 0.563 73 K N 0.890 121.474 120.400 0.308 0.000 2.443 73 K HA 0.178 4.498 4.320 0.000 0.000 0.284 73 K C -0.233 176.487 176.600 0.200 0.000 0.992 73 K CA -0.748 55.666 56.287 0.213 0.000 1.292 73 K CB -0.339 32.276 32.500 0.191 0.000 1.705 73 K HN 0.331 nan 8.250 nan 0.000 0.778 74 Q N 2.475 122.374 119.800 0.164 0.000 2.281 74 Q HA -0.029 4.311 4.340 0.000 0.000 0.267 74 Q C -0.415 175.682 176.000 0.162 0.000 1.053 74 Q CA 0.300 56.181 55.803 0.131 0.000 0.905 74 Q CB 0.607 29.403 28.738 0.097 0.000 1.195 74 Q HN 0.305 nan 8.270 nan 0.000 0.398 75 Q N 2.527 122.396 119.800 0.115 0.000 2.352 75 Q HA 0.276 4.616 4.340 0.000 0.000 0.260 75 Q C -1.291 174.775 176.000 0.110 0.000 0.976 75 Q CA -0.250 55.614 55.803 0.101 0.000 0.881 75 Q CB 0.982 29.725 28.738 0.009 0.000 1.235 75 Q HN 0.433 nan 8.270 nan 0.000 0.419 76 V N 4.146 124.146 119.914 0.145 0.000 2.444 76 V HA 0.304 4.424 4.120 0.000 0.000 0.294 76 V C -0.747 175.393 176.094 0.076 0.000 1.022 76 V CA -0.615 61.772 62.300 0.144 0.000 0.850 76 V CB 1.541 33.523 31.823 0.265 0.000 0.992 76 V HN 0.914 nan 8.190 nan 0.000 0.426 77 E N 3.340 123.566 120.200 0.044 0.000 2.238 77 E HA 0.778 5.128 4.350 0.000 0.000 0.267 77 E C -0.914 175.710 176.600 0.039 0.000 0.887 77 E CA -0.659 55.740 56.400 -0.002 0.000 0.769 77 E CB 2.252 31.931 29.700 -0.034 0.000 1.187 77 E HN 0.518 nan 8.360 nan 0.000 0.416 78 S N 1.891 117.616 115.700 0.042 0.000 2.536 78 S HA 0.338 4.808 4.470 0.000 0.000 0.287 78 S C -0.132 174.527 174.600 0.097 0.000 1.101 78 S CA -0.818 57.456 58.200 0.123 0.000 0.950 78 S CB 1.250 64.629 63.200 0.299 0.000 1.056 78 S HN 0.526 nan 8.310 nan 0.000 0.481 79 K N 2.264 122.715 120.400 0.085 0.000 2.374 79 K HA 0.145 4.465 4.320 0.000 0.000 0.196 79 K C 0.205 176.859 176.600 0.091 0.000 1.023 79 K CA -0.125 56.200 56.287 0.062 0.000 1.103 79 K CB -0.481 32.041 32.500 0.036 0.000 0.848 79 K HN 0.585 nan 8.250 nan 0.000 0.528 80 N N 1.811 120.588 118.700 0.128 0.000 2.452 80 N HA -0.063 4.677 4.740 0.000 0.000 0.266 80 N C -0.611 174.997 175.510 0.164 0.000 1.209 80 N CA 0.241 53.338 53.050 0.079 0.000 0.929 80 N CB 0.359 38.815 38.487 -0.050 0.000 1.063 80 N HN -0.136 nan 8.380 nan 0.000 0.472 81 M N 6.747 126.425 119.600 0.129 0.000 1.986 81 M HA 0.418 4.898 4.480 0.000 0.000 0.247 81 M C -2.148 174.267 176.300 0.192 0.000 0.851 81 M CA -1.769 53.663 55.300 0.219 0.000 0.785 81 M CB 1.379 34.095 32.600 0.194 0.000 1.554 81 M HN 0.403 nan 8.290 nan 0.000 0.361 82 P HA 0.068 nan 4.420 nan 0.000 0.236 82 P C -0.197 177.132 177.300 0.049 0.000 1.177 82 P CA 0.386 63.478 63.100 -0.013 0.000 0.773 82 P CB -0.140 31.458 31.700 -0.170 0.000 0.878 83 F N 1.064 121.168 119.950 0.258 0.000 2.518 83 F HA 0.130 4.658 4.527 0.000 0.000 0.359 83 F C 1.342 177.388 175.800 0.410 0.000 1.118 83 F CA 0.148 58.376 58.000 0.380 0.000 1.287 83 F CB 0.194 39.519 39.000 0.542 0.000 1.132 83 F HN -0.183 nan 8.300 nan 0.000 0.587 84 Q N 2.134 122.198 119.800 0.439 0.000 2.257 84 Q HA 0.130 4.470 4.340 0.000 0.000 0.255 84 Q C -0.688 175.135 176.000 -0.296 0.000 0.920 84 Q CA -0.755 55.109 55.803 0.102 0.000 0.927 84 Q CB 1.407 30.179 28.738 0.058 0.000 1.229 84 Q HN 0.486 nan 8.270 nan 0.000 0.433 85 D N 0.720 120.619 120.400 -0.834 0.000 2.487 85 D HA 0.074 4.714 4.640 0.000 0.000 0.243 85 D C 0.963 176.912 176.300 -0.585 0.000 1.154 85 D CA 1.545 54.718 54.000 -1.378 0.000 0.876 85 D CB 0.460 40.706 40.800 -0.924 0.000 1.161 85 D HN 0.777 nan 8.370 nan 0.000 0.478 86 G N 3.036 111.560 108.800 -0.460 0.000 2.180 86 G HA2 -0.264 3.696 3.960 0.000 0.000 0.263 86 G HA3 -0.264 3.696 3.960 0.000 0.000 0.263 86 G C 0.311 175.146 174.900 -0.108 0.000 0.989 86 G CA 0.373 45.353 45.100 -0.199 0.000 0.692 86 G HN 0.540 nan 8.290 nan 0.000 0.526 87 Q N -0.126 119.633 119.800 -0.068 0.000 2.248 87 Q HA 0.542 4.882 4.340 0.000 0.000 0.263 87 Q C 0.271 176.318 176.000 0.079 0.000 1.007 87 Q CA -0.721 55.090 55.803 0.012 0.000 0.877 87 Q CB 1.392 30.155 28.738 0.042 0.000 1.315 87 Q HN 0.628 nan 8.270 nan 0.000 0.454 88 E N 1.253 121.471 120.200 0.030 0.000 2.366 88 E HA 0.315 4.665 4.350 0.000 0.000 0.266 88 E C -1.075 175.570 176.600 0.075 0.000 1.051 88 E CA -0.269 56.105 56.400 -0.044 0.000 0.884 88 E CB 0.439 30.094 29.700 -0.075 0.000 1.006 88 E HN 0.361 nan 8.360 nan 0.000 0.417 89 F N 0.728 120.781 119.950 0.172 0.000 2.577 89 F HA 0.540 5.067 4.527 0.000 0.000 0.318 89 F C -0.861 175.048 175.800 0.180 0.000 1.065 89 F CA -1.350 56.784 58.000 0.223 0.000 0.929 89 F CB 1.216 40.489 39.000 0.456 0.000 1.237 89 F HN 0.387 nan 8.300 nan 0.000 0.468 90 E N 2.471 122.902 120.200 0.385 0.000 2.185 90 E HA 0.547 4.897 4.350 0.000 0.000 0.261 90 E C -2.176 174.623 176.600 0.331 0.000 0.879 90 E CA -0.928 55.635 56.400 0.272 0.000 0.756 90 E CB 1.767 31.543 29.700 0.125 0.000 1.152 90 E HN 0.811 nan 8.360 nan 0.000 0.416 91 L N 3.860 125.312 121.223 0.382 0.000 2.313 91 L HA 0.518 4.858 4.340 0.000 0.000 0.283 91 L C -1.115 175.843 176.870 0.147 0.000 1.013 91 L CA -0.151 54.855 54.840 0.277 0.000 0.816 91 L CB 1.845 44.130 42.059 0.376 0.000 1.236 91 L HN 0.430 nan 8.230 nan 0.000 0.419 92 S N 5.642 121.390 115.700 0.080 0.000 2.552 92 S HA 0.702 5.172 4.470 0.000 0.000 0.314 92 S C -0.781 173.841 174.600 0.037 0.000 1.099 92 S CA -0.527 57.701 58.200 0.046 0.000 1.070 92 S CB 0.532 63.752 63.200 0.033 0.000 0.998 92 S HN 0.509 nan 8.310 nan 0.000 0.474 93 I N 3.931 124.536 120.570 0.057 0.000 2.354 93 I HA 0.344 4.514 4.170 0.000 0.000 0.286 93 I C 0.020 176.222 176.117 0.142 0.000 1.007 93 I CA -0.214 61.143 61.300 0.095 0.000 1.167 93 I CB 1.918 40.006 38.000 0.147 0.000 1.320 93 I HN 0.438 nan 8.210 nan 0.000 0.458 94 S N 4.867 120.643 115.700 0.127 0.000 2.489 94 S HA 0.477 4.947 4.470 0.000 0.000 0.291 94 S C -0.139 174.551 174.600 0.150 0.000 1.151 94 S CA -0.625 57.642 58.200 0.111 0.000 1.082 94 S CB 1.811 65.043 63.200 0.054 0.000 1.019 94 S HN 0.293 nan 8.310 nan 0.000 0.492 95 V N 5.465 125.453 119.914 0.124 0.000 2.353 95 V HA 0.303 4.423 4.120 0.000 0.000 0.264 95 V C 0.058 176.170 176.094 0.030 0.000 1.049 95 V CA -0.325 62.019 62.300 0.073 0.000 0.896 95 V CB -0.243 31.620 31.823 0.066 0.000 1.025 95 V HN 0.685 nan 8.190 nan 0.000 0.475 96 L N 6.375 127.608 121.223 0.016 0.000 2.387 96 L HA 0.404 4.744 4.340 0.000 0.000 0.266 96 L C -1.253 175.663 176.870 0.076 0.000 1.059 96 L CA -1.857 52.992 54.840 0.015 0.000 0.801 96 L CB 1.176 43.220 42.059 -0.025 0.000 1.223 96 L HN 0.312 nan 8.230 nan 0.000 0.456 97 P HA -0.162 nan 4.420 nan 0.000 0.216 97 P C 0.438 177.807 177.300 0.115 0.000 1.150 97 P CA 1.250 64.377 63.100 0.045 0.000 0.837 97 P CB 0.082 31.790 31.700 0.013 0.000 0.786 98 D N -1.572 118.860 120.400 0.053 0.000 2.389 98 D HA 0.038 4.678 4.640 0.000 0.000 0.206 98 D C 0.659 176.817 176.300 -0.236 0.000 1.055 98 D CA 0.400 54.406 54.000 0.010 0.000 0.856 98 D CB 0.141 40.920 40.800 -0.035 0.000 0.957 98 D HN 0.295 nan 8.370 nan 0.000 0.509 99 K N -1.566 118.541 120.400 -0.488 0.000 2.735 99 K HA 0.264 4.584 4.320 0.000 0.000 0.295 99 K C -1.721 174.457 176.600 -0.703 0.000 1.052 99 K CA -0.879 54.894 56.287 -0.857 0.000 0.853 99 K CB 0.359 32.655 32.500 -0.340 0.000 1.535 99 K HN -0.160 nan 8.250 nan 0.000 0.383 100 Y N 0.800 120.846 120.300 -0.425 0.000 2.334 100 Y HA 0.288 4.838 4.550 0.000 0.000 0.328 100 Y C 0.141 175.948 175.900 -0.155 0.000 1.130 100 Y CA -0.262 57.683 58.100 -0.259 0.000 1.163 100 Y CB 2.023 40.152 38.460 -0.551 0.000 1.207 100 Y HN 0.528 nan 8.280 nan 0.000 0.471 101 Q N 2.340 122.185 119.800 0.075 0.000 2.330 101 Q HA 0.614 4.954 4.340 0.000 0.000 0.269 101 Q C -2.006 174.036 176.000 0.069 0.000 1.022 101 Q CA -0.773 55.066 55.803 0.061 0.000 0.796 101 Q CB 1.504 30.261 28.738 0.031 0.000 1.271 101 Q HN 0.580 nan 8.270 nan 0.000 0.450 102 V N 5.467 125.436 119.914 0.092 0.000 2.347 102 V HA 0.429 4.549 4.120 0.000 0.000 0.280 102 V C -0.087 176.054 176.094 0.077 0.000 1.021 102 V CA -0.551 61.793 62.300 0.073 0.000 0.847 102 V CB 1.258 33.138 31.823 0.094 0.000 0.990 102 V HN 0.842 nan 8.190 nan 0.000 0.444 103 M N 4.933 124.556 119.600 0.037 0.000 2.363 103 M HA 0.609 5.089 4.480 0.000 0.000 0.343 103 M C -0.895 175.411 176.300 0.011 0.000 1.165 103 M CA -0.669 54.638 55.300 0.011 0.000 1.046 103 M CB 1.897 34.502 32.600 0.008 0.000 1.648 103 M HN 0.310 nan 8.290 nan 0.000 0.452 104 V N 2.867 122.754 119.914 -0.046 0.000 2.407 104 V HA 0.272 4.392 4.120 0.000 0.000 0.291 104 V C 0.179 176.235 176.094 -0.063 0.000 1.018 104 V CA -0.691 61.549 62.300 -0.100 0.000 0.842 104 V CB 1.150 32.756 31.823 -0.362 0.000 0.996 104 V HN 1.056 nan 8.190 nan 0.000 0.426 105 N N 3.919 122.630 118.700 0.018 0.000 2.727 105 N HA -0.233 4.507 4.740 0.000 0.000 0.249 105 N C 1.088 176.602 175.510 0.006 0.000 1.048 105 N CA 0.649 53.718 53.050 0.032 0.000 0.714 105 N CB -0.779 37.726 38.487 0.031 0.000 0.959 105 N HN 1.421 nan 8.380 nan 0.000 0.544 106 G N -0.561 108.242 108.800 0.005 0.000 2.179 106 G HA2 -0.382 3.578 3.960 0.000 0.000 0.260 106 G HA3 -0.382 3.578 3.960 0.000 0.000 0.260 106 G C -0.181 174.708 174.900 -0.018 0.000 0.977 106 G CA 0.672 45.770 45.100 -0.003 0.000 0.641 106 G HN 0.745 nan 8.290 nan 0.000 0.533 107 Q N 0.409 120.187 119.800 -0.036 0.000 2.333 107 Q HA 0.669 5.009 4.340 0.000 0.000 0.267 107 Q C -0.066 175.892 176.000 -0.069 0.000 1.012 107 Q CA -0.112 55.660 55.803 -0.052 0.000 0.824 107 Q CB 1.674 30.374 28.738 -0.063 0.000 1.290 107 Q HN 0.356 nan 8.270 nan 0.000 0.449 108 S N 2.226 117.890 115.700 -0.061 0.000 2.537 108 S HA 0.099 4.570 4.470 0.000 0.000 0.286 108 S C 0.042 174.558 174.600 -0.139 0.000 1.299 108 S CA 0.299 58.459 58.200 -0.066 0.000 1.067 108 S CB 0.343 63.516 63.200 -0.044 0.000 0.864 108 S HN 0.724 nan 8.310 nan 0.000 0.494 109 S N 3.493 119.072 115.700 -0.203 0.000 2.663 109 S HA 0.321 4.792 4.470 0.000 0.000 0.247 109 S C -1.082 173.050 174.600 -0.780 0.000 1.074 109 S CA -0.137 57.738 58.200 -0.543 0.000 0.955 109 S CB 0.285 63.054 63.200 -0.718 0.000 0.901 109 S HN 0.787 nan 8.310 nan 0.000 0.505 110 Y N 1.114 121.463 120.300 0.081 0.000 2.581 110 Y HA 0.588 5.138 4.550 0.000 0.000 0.337 110 Y C -0.178 175.790 175.900 0.114 0.000 1.108 110 Y CA -1.260 56.919 58.100 0.131 0.000 1.033 110 Y CB 1.396 40.002 38.460 0.243 0.000 1.318 110 Y HN 0.025 nan 8.280 nan 0.000 0.459 111 T N -1.166 113.565 114.554 0.295 0.000 2.896 111 T HA 0.780 5.130 4.350 0.000 0.000 0.297 111 T C -1.790 173.084 174.700 0.290 0.000 1.108 111 T CA -0.755 61.466 62.100 0.202 0.000 1.004 111 T CB 2.286 71.205 68.868 0.085 0.000 1.159 111 T HN 0.579 nan 8.240 nan 0.000 0.499 112 F N 1.495 121.453 119.950 0.013 0.000 2.730 112 F HA 0.403 4.930 4.527 0.000 0.000 0.335 112 F C -1.189 174.553 175.800 -0.095 0.000 1.212 112 F CA -0.751 57.270 58.000 0.034 0.000 1.016 112 F CB 1.338 40.402 39.000 0.107 0.000 1.290 112 F HN 0.595 nan 8.300 nan 0.000 0.495 113 D N 4.678 124.847 120.400 -0.385 0.000 2.424 113 D HA 0.051 4.691 4.640 0.000 0.000 0.244 113 D C 0.185 176.275 176.300 -0.350 0.000 1.134 113 D CA 0.417 54.193 54.000 -0.374 0.000 0.881 113 D CB 0.441 41.080 40.800 -0.270 0.000 1.191 113 D HN 0.423 nan 8.370 nan 0.000 0.445 114 H N 2.250 121.259 119.070 -0.102 0.000 3.034 114 H HA 0.035 4.591 4.556 0.000 0.000 0.324 114 H C 1.158 176.495 175.328 0.015 0.000 1.015 114 H CA 0.668 56.713 56.048 -0.005 0.000 1.429 114 H CB 0.815 30.532 29.762 -0.076 0.000 1.429 114 H HN 0.370 nan 8.280 nan 0.000 0.585 115 R N 2.241 122.893 120.500 0.253 0.000 2.250 115 R HA 0.324 4.664 4.340 0.000 0.000 0.194 115 R C 0.252 176.657 176.300 0.175 0.000 0.927 115 R CA 0.429 56.634 56.100 0.174 0.000 1.052 115 R CB 0.944 31.373 30.300 0.215 0.000 1.055 115 R HN 0.406 nan 8.270 nan 0.000 0.537 116 I N 1.917 122.617 120.570 0.217 0.000 2.647 116 I HA 0.159 4.329 4.170 0.000 0.000 0.295 116 I C -0.618 175.567 176.117 0.113 0.000 1.078 116 I CA -1.281 60.112 61.300 0.156 0.000 1.048 116 I CB 2.461 40.561 38.000 0.167 0.000 1.239 116 I HN -0.019 nan 8.210 nan 0.000 0.421 117 K N 4.659 125.084 120.400 0.040 0.000 2.489 117 K HA 0.144 4.464 4.320 0.000 0.000 0.278 117 K C -2.229 174.349 176.600 -0.036 0.000 1.000 117 K CA -0.923 55.333 56.287 -0.051 0.000 1.012 117 K CB 0.286 32.765 32.500 -0.034 0.000 0.903 117 K HN 0.185 nan 8.250 nan 0.000 0.485 118 P HA -0.172 nan 4.420 nan 0.000 0.218 118 P C 0.301 177.617 177.300 0.027 0.000 1.146 118 P CA 1.211 64.293 63.100 -0.029 0.000 0.813 118 P CB 0.143 31.735 31.700 -0.181 0.000 0.778 119 E N -0.559 119.634 120.200 -0.010 0.000 2.401 119 E HA -0.075 4.275 4.350 0.000 0.000 0.199 119 E C 1.939 178.561 176.600 0.036 0.000 1.023 119 E CA 1.004 57.412 56.400 0.014 0.000 0.859 119 E CB -0.842 28.858 29.700 -0.000 0.000 0.780 119 E HN 0.217 nan 8.360 nan 0.000 0.523 120 A N 0.260 123.112 122.820 0.052 0.000 2.167 120 A HA 0.039 4.359 4.320 0.000 0.000 0.214 120 A C 0.936 178.565 177.584 0.077 0.000 1.151 120 A CA 0.007 52.081 52.037 0.060 0.000 0.735 120 A CB 0.180 19.221 19.000 0.068 0.000 0.802 120 A HN 0.055 nan 8.150 nan 0.000 0.467 121 V N 0.851 120.823 119.914 0.095 0.000 2.572 121 V HA 0.077 4.197 4.120 0.000 0.000 0.291 121 V C 0.919 177.052 176.094 0.066 0.000 1.039 121 V CA 0.556 62.914 62.300 0.097 0.000 1.055 121 V CB 1.054 32.926 31.823 0.081 0.000 0.969 121 V HN 0.491 nan 8.190 nan 0.000 0.482 122 K N 3.559 124.002 120.400 0.072 0.000 2.491 122 K HA 0.385 4.705 4.320 0.000 0.000 0.211 122 K C -0.056 176.577 176.600 0.055 0.000 1.210 122 K CA -0.058 56.262 56.287 0.055 0.000 1.003 122 K CB 0.976 33.500 32.500 0.040 0.000 1.009 122 K HN 0.568 nan 8.250 nan 0.000 0.577 123 M N 1.344 120.991 119.600 0.079 0.000 2.520 123 M HA 0.308 4.788 4.480 0.000 0.000 0.280 123 M C -2.109 174.274 176.300 0.139 0.000 1.232 123 M CA -0.653 54.693 55.300 0.076 0.000 0.892 123 M CB 2.441 35.062 32.600 0.035 0.000 1.728 123 M HN -0.246 nan 8.290 nan 0.000 0.475 124 V N 3.203 123.193 119.914 0.127 0.000 2.588 124 V HA 0.501 4.622 4.120 0.000 0.000 0.304 124 V C -0.868 175.328 176.094 0.170 0.000 1.042 124 V CA -0.570 61.877 62.300 0.246 0.000 0.877 124 V CB 1.978 33.991 31.823 0.317 0.000 0.996 124 V HN 0.894 nan 8.190 nan 0.000 0.425 125 Q N 3.237 123.209 119.800 0.285 0.000 2.340 125 Q HA 0.749 5.089 4.340 0.000 0.000 0.268 125 Q C -1.891 174.334 176.000 0.375 0.000 1.031 125 Q CA -0.467 55.453 55.803 0.196 0.000 0.804 125 Q CB 2.302 31.105 28.738 0.109 0.000 1.286 125 Q HN 0.580 nan 8.270 nan 0.000 0.448 126 V N 6.074 126.210 119.914 0.370 0.000 2.448 126 V HA 0.645 4.765 4.120 0.000 0.000 0.295 126 V C -0.493 175.925 176.094 0.540 0.000 1.025 126 V CA -0.480 62.094 62.300 0.457 0.000 0.859 126 V CB 0.866 32.933 31.823 0.407 0.000 0.988 126 V HN 0.832 nan 8.190 nan 0.000 0.431 127 W N 4.395 125.780 121.300 0.141 0.000 3.019 127 W HA 0.785 5.445 4.660 0.000 0.000 0.412 127 W C -0.536 176.050 176.519 0.111 0.000 1.087 127 W CA -0.891 56.525 57.345 0.119 0.000 1.170 127 W CB 0.965 30.480 29.460 0.091 0.000 1.483 127 W HN 0.620 nan 8.180 nan 0.000 0.606 128 R N -0.342 120.228 120.500 0.117 0.000 4.192 128 R HA -0.159 4.181 4.340 0.000 0.000 0.226 128 R C -0.281 176.073 176.300 0.091 0.000 0.241 128 R CA 0.684 56.746 56.100 -0.064 0.000 0.826 128 R CB -1.804 28.306 30.300 -0.315 0.000 1.130 128 R HN 0.629 nan 8.270 nan 0.000 0.493 129 D N 2.357 122.809 120.400 0.086 0.000 2.885 129 D HA 0.284 4.924 4.640 0.000 0.000 0.234 129 D C 0.532 176.907 176.300 0.125 0.000 1.129 129 D CA 0.474 54.534 54.000 0.099 0.000 0.991 129 D CB -0.882 39.951 40.800 0.055 0.000 1.137 129 D HN 0.260 nan 8.370 nan 0.000 0.459 130 I N -3.014 117.648 120.570 0.154 0.000 3.095 130 I HA 0.455 4.625 4.170 0.000 0.000 0.310 130 I C -0.348 175.845 176.117 0.128 0.000 1.196 130 I CA -1.151 60.253 61.300 0.173 0.000 0.985 130 I CB 2.240 40.422 38.000 0.305 0.000 1.250 130 I HN -0.188 nan 8.210 nan 0.000 0.446 131 S N 3.339 119.088 115.700 0.083 0.000 2.509 131 S HA 0.774 5.244 4.470 0.000 0.000 0.297 131 S C -0.828 173.789 174.600 0.029 0.000 1.118 131 S CA -0.691 57.538 58.200 0.048 0.000 1.074 131 S CB 1.813 65.022 63.200 0.013 0.000 1.038 131 S HN 0.659 nan 8.310 nan 0.000 0.498 132 L N 3.023 124.261 121.223 0.026 0.000 2.305 132 L HA 0.517 4.857 4.340 0.000 0.000 0.284 132 L C 1.165 178.010 176.870 -0.041 0.000 1.013 132 L CA 0.098 54.938 54.840 -0.001 0.000 0.819 132 L CB 1.522 43.583 42.059 0.003 0.000 1.227 132 L HN 1.096 nan 8.230 nan 0.000 0.417 133 T N 0.683 115.202 114.554 -0.059 0.000 3.023 133 T HA 0.259 4.609 4.350 0.000 0.000 0.249 133 T C 0.686 175.360 174.700 -0.042 0.000 1.050 133 T CA 0.090 62.159 62.100 -0.052 0.000 1.088 133 T CB 0.177 69.008 68.868 -0.061 0.000 0.946 133 T HN 0.385 nan 8.240 nan 0.000 0.480 134 K N -0.280 120.102 120.400 -0.031 0.000 2.542 134 K HA 0.544 4.864 4.320 0.000 0.000 0.259 134 K C -2.484 174.152 176.600 0.059 0.000 0.932 134 K CA -0.915 55.370 56.287 -0.003 0.000 0.820 134 K CB 2.394 34.890 32.500 -0.007 0.000 1.345 134 K HN 0.181 nan 8.250 nan 0.000 0.432 135 F N 4.073 123.959 119.950 -0.107 0.000 2.585 135 F HA 0.466 4.993 4.527 0.000 0.000 0.319 135 F C -1.433 174.375 175.800 0.013 0.000 1.165 135 F CA -0.492 57.473 58.000 -0.058 0.000 0.949 135 F CB 1.437 40.330 39.000 -0.177 0.000 1.218 135 F HN 0.469 nan 8.300 nan 0.000 0.453 136 N N 5.200 123.576 118.700 -0.540 0.000 2.324 136 N HA 0.515 5.255 4.740 0.000 0.000 0.285 136 N C -2.318 172.913 175.510 -0.465 0.000 1.076 136 N CA -0.307 52.551 53.050 -0.320 0.000 0.864 136 N CB 2.742 41.149 38.487 -0.133 0.000 1.632 136 N HN 0.432 nan 8.380 nan 0.000 0.478 137 V N 2.277 122.009 119.914 -0.304 0.000 2.448 137 V HA 0.328 4.448 4.120 0.000 0.000 0.295 137 V C 0.348 176.157 176.094 -0.475 0.000 1.025 137 V CA -0.768 61.288 62.300 -0.408 0.000 0.859 137 V CB 1.289 32.870 31.823 -0.403 0.000 0.988 137 V HN 0.755 nan 8.190 nan 0.000 0.431 138 S N 4.741 120.200 115.700 -0.401 0.000 2.499 138 S HA 0.433 4.903 4.470 0.000 0.000 0.275 138 S C -0.664 173.695 174.600 -0.401 0.000 1.257 138 S CA -0.211 57.821 58.200 -0.280 0.000 1.050 138 S CB 0.169 63.282 63.200 -0.144 0.000 0.937 138 S HN 0.547 nan 8.310 nan 0.000 0.490 139 Y N 4.268 124.570 120.300 0.003 0.000 2.631 139 Y HA 0.259 4.809 4.550 0.000 0.000 0.361 139 Y C 0.786 176.689 175.900 0.006 0.000 0.941 139 Y CA -0.960 57.144 58.100 0.007 0.000 1.327 139 Y CB -0.039 38.428 38.460 0.012 0.000 1.299 139 Y HN 0.631 nan 8.280 nan 0.000 0.578 140 L N -1.452 119.819 121.223 0.080 0.000 2.068 140 L HA 0.168 4.509 4.340 0.000 0.000 0.204 140 L C 0.696 177.596 176.870 0.050 0.000 1.076 140 L CA 0.576 55.449 54.840 0.055 0.000 0.753 140 L CB -0.971 41.100 42.059 0.020 0.000 0.910 140 L HN -0.134 nan 8.230 nan 0.000 0.439 141 K N 0.412 120.837 120.400 0.042 0.000 2.087 141 K HA 0.644 4.964 4.320 0.000 0.000 0.255 141 K C 0.639 177.266 176.600 0.046 0.000 0.988 141 K CA -0.029 56.278 56.287 0.035 0.000 0.915 141 K CB 0.828 33.340 32.500 0.020 0.000 1.043 141 K HN 0.236 nan 8.250 nan 0.000 0.457 142 R N 0.000 120.520 120.500 0.033 0.000 2.786 142 R HA 0.000 4.340 4.340 0.000 0.000 0.208 142 R CA 0.000 56.118 56.100 0.031 0.000 0.921 142 R CB 0.000 30.312 30.300 0.020 0.000 0.687 142 R HN 0.000 nan 8.270 nan 0.000 0.535