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 2v48_1_L DATA FIRST_RESID 5 DATA SEQUENCE PTINQLVRKG REKVRKKSKV PALKGAPFRR GVCTVVRTVT PKKPNSALRK DATA SEQUENCE VAKVRLTSGY EVTAYIPGEG HNLQEHSVVL IRGGRVKDLP GVRYHIVRGV DATA SEQUENCE YDAAGVKDRK KSRSKYGTKK PKEAA 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 5 P HA 0.000 nan 4.420 nan 0.000 0.216 5 P C 0.000 177.300 177.300 -0.000 0.000 1.155 5 P CA 0.000 63.100 63.100 -0.000 0.000 0.800 5 P CB 0.000 31.700 31.700 -0.000 0.000 0.726 6 T N -0.574 113.979 114.554 -0.000 0.000 2.881 6 T HA 0.370 4.720 4.350 0.000 0.000 0.278 6 T C 1.343 176.043 174.700 -0.000 0.000 0.982 6 T CA -0.446 61.654 62.100 -0.000 0.000 0.989 6 T CB 0.426 69.294 68.868 -0.000 0.000 1.058 6 T HN 0.237 nan 8.240 nan 0.000 0.529 7 I N 2.776 123.346 120.570 -0.000 0.000 2.113 7 I HA -0.105 4.065 4.170 0.000 0.000 0.238 7 I C 2.708 178.825 176.117 -0.000 0.000 1.070 7 I CA 1.204 62.504 61.300 -0.000 0.000 1.332 7 I CB -0.869 37.130 38.000 -0.000 0.000 1.044 7 I HN 0.713 nan 8.210 nan 0.000 0.402 8 N N 0.523 119.223 118.700 -0.000 0.000 2.069 8 N HA -0.272 4.468 4.740 0.000 0.000 0.196 8 N C 1.852 177.361 175.510 -0.000 0.000 1.024 8 N CA 1.927 54.977 53.050 -0.000 0.000 0.869 8 N CB -0.131 38.356 38.487 -0.000 0.000 1.035 8 N HN 0.495 nan 8.380 nan 0.000 0.434 9 Q N 0.156 119.955 119.800 -0.000 0.000 1.927 9 Q HA -0.148 4.192 4.340 0.000 0.000 0.210 9 Q C 2.175 178.174 176.000 -0.000 0.000 1.001 9 Q CA 1.184 56.986 55.803 -0.000 0.000 0.862 9 Q CB -0.316 28.422 28.738 -0.000 0.000 0.934 9 Q HN 0.323 nan 8.270 nan 0.000 0.420 10 L N 0.395 121.618 121.223 -0.000 0.000 2.166 10 L HA -0.334 4.006 4.340 0.000 0.000 0.228 10 L C 2.412 179.282 176.870 -0.000 0.000 1.101 10 L CA 1.789 56.629 54.840 -0.000 0.000 0.821 10 L CB -1.612 40.447 42.059 -0.000 0.000 0.908 10 L HN 0.225 nan 8.230 nan 0.000 0.447 11 V N -0.323 119.591 119.914 -0.000 0.000 2.220 11 V HA -0.321 3.799 4.120 0.000 0.000 0.246 11 V C 2.660 178.754 176.094 -0.000 0.000 1.049 11 V CA 2.160 64.460 62.300 -0.000 0.000 1.003 11 V CB -0.594 31.229 31.823 -0.000 0.000 0.634 11 V HN 0.466 nan 8.190 nan 0.000 0.444 12 R N -0.211 120.289 120.500 -0.000 0.000 2.080 12 R HA -0.172 4.168 4.340 0.000 0.000 0.236 12 R C 2.254 178.554 176.300 -0.000 0.000 1.137 12 R CA 1.470 57.570 56.100 -0.000 0.000 0.943 12 R CB -0.385 29.915 30.300 -0.000 0.000 0.846 12 R HN 0.363 nan 8.270 nan 0.000 0.431 13 K N -0.644 119.756 120.400 -0.000 0.000 2.143 13 K HA 0.241 4.561 4.320 0.000 0.000 0.209 13 K C 0.563 177.163 176.600 -0.000 0.000 1.042 13 K CA 1.192 57.479 56.287 -0.000 0.000 1.000 13 K CB -0.385 32.115 32.500 -0.000 0.000 1.134 13 K HN 0.383 nan 8.250 nan 0.000 0.456 14 G N -0.275 108.525 108.800 -0.000 0.000 2.406 14 G HA2 -0.000 3.960 3.960 0.000 0.000 0.680 14 G HA3 -0.000 3.960 3.960 0.000 0.000 0.680 14 G C -1.520 173.380 174.900 -0.000 0.000 1.338 14 G CA -1.008 44.092 45.100 -0.000 0.000 0.941 14 G HN 0.112 nan 8.290 nan 0.000 0.633 15 R N 0.659 121.159 120.500 -0.001 0.000 2.389 15 R HA 0.266 4.606 4.340 0.000 0.000 0.295 15 R C 0.604 176.904 176.300 -0.001 0.000 1.075 15 R CA -0.498 55.602 56.100 -0.001 0.000 1.005 15 R CB 1.045 31.344 30.300 -0.001 0.000 0.987 15 R HN 0.746 nan 8.270 nan 0.000 0.452 16 E N 3.118 123.318 120.200 -0.000 0.000 2.265 16 E HA -0.044 4.306 4.350 0.000 0.000 0.272 16 E C -0.360 176.240 176.600 -0.001 0.000 1.067 16 E CA -0.328 56.072 56.400 -0.000 0.000 0.900 16 E CB 0.607 30.307 29.700 -0.000 0.000 1.017 16 E HN 0.038 nan 8.360 nan 0.000 0.431 17 K N 4.460 124.859 120.400 -0.000 0.000 2.419 17 K HA 0.021 4.341 4.320 0.000 0.000 0.282 17 K C -0.600 175.999 176.600 -0.001 0.000 1.056 17 K CA -0.047 56.239 56.287 -0.001 0.000 1.035 17 K CB 0.175 32.675 32.500 -0.001 0.000 0.921 17 K HN 0.423 nan 8.250 nan 0.000 0.472 18 V N 4.932 124.846 119.914 -0.001 0.000 2.389 18 V HA 0.358 4.478 4.120 0.000 0.000 0.264 18 V C 0.522 176.615 176.094 -0.001 0.000 1.049 18 V CA -0.919 61.380 62.300 -0.001 0.000 0.932 18 V CB 0.386 32.209 31.823 -0.002 0.000 1.011 18 V HN 0.640 nan 8.190 nan 0.000 0.475 19 R N 4.195 124.695 120.500 -0.001 0.000 2.457 19 R HA 0.569 4.909 4.340 0.000 0.000 0.284 19 R C -0.511 175.789 176.300 -0.001 0.000 1.024 19 R CA -0.636 55.464 56.100 -0.001 0.000 1.025 19 R CB 1.466 31.766 30.300 0.001 0.000 1.063 19 R HN 0.841 nan 8.270 nan 0.000 0.493 20 K N 1.625 122.024 120.400 -0.002 0.000 2.203 20 K HA 0.329 4.649 4.320 0.000 0.000 0.251 20 K C -1.045 175.554 176.600 -0.001 0.000 0.944 20 K CA -0.976 55.310 56.287 -0.002 0.000 0.829 20 K CB 1.496 33.993 32.500 -0.005 0.000 1.125 20 K HN 0.486 nan 8.250 nan 0.000 0.430 21 K N 0.646 121.046 120.400 0.000 0.000 2.218 21 K HA 0.152 4.472 4.320 0.000 0.000 0.276 21 K C 0.026 176.625 176.600 -0.001 0.000 1.022 21 K CA -0.511 55.778 56.287 0.004 0.000 0.946 21 K CB 0.913 33.417 32.500 0.006 0.000 1.000 21 K HN 0.550 nan 8.250 nan 0.000 0.468 22 S N 2.009 117.711 115.700 0.004 0.000 2.430 22 S HA 0.042 4.512 4.470 0.000 0.000 0.282 22 S C 0.425 175.020 174.600 -0.010 0.000 1.186 22 S CA -0.551 57.647 58.200 -0.003 0.000 1.060 22 S CB -0.055 63.148 63.200 0.004 0.000 0.966 22 S HN 0.587 nan 8.310 nan 0.000 0.501 23 K N 2.965 123.347 120.400 -0.030 0.000 2.641 23 K HA -0.007 4.313 4.320 0.000 0.000 0.195 23 K C -0.455 176.084 176.600 -0.101 0.000 1.041 23 K CA 0.469 56.723 56.287 -0.055 0.000 0.937 23 K CB -0.104 32.359 32.500 -0.062 0.000 0.779 23 K HN 0.453 nan 8.250 nan 0.000 0.492 24 V N 0.909 120.783 119.914 -0.067 0.000 2.766 24 V HA 0.087 4.207 4.120 0.000 0.000 0.286 24 V C -2.741 173.419 176.094 0.110 0.000 1.237 24 V CA -1.161 61.088 62.300 -0.086 0.000 0.934 24 V CB 2.193 33.849 31.823 -0.278 0.000 1.068 24 V HN -0.047 nan 8.190 nan 0.000 0.451 25 P HA 0.351 nan 4.420 nan 0.000 0.219 25 P C 0.552 178.008 177.300 0.260 0.000 1.832 25 P CA -0.023 63.222 63.100 0.241 0.000 1.014 25 P CB 0.889 32.777 31.700 0.314 0.000 1.939 26 A N 2.159 125.129 122.820 0.250 0.000 2.238 26 A HA 0.185 4.505 4.320 0.000 0.000 0.208 26 A C 0.420 178.005 177.584 0.002 0.000 1.177 26 A CA 0.473 52.619 52.037 0.181 0.000 0.804 26 A CB -0.446 18.676 19.000 0.204 0.000 0.823 26 A HN 0.329 nan 8.150 nan 0.000 0.482 27 L N -2.797 118.403 121.223 -0.038 0.000 0.584 27 L HA -0.143 4.197 4.340 0.000 0.000 0.356 27 L C 0.517 177.345 176.870 -0.070 0.000 0.987 27 L CA 0.729 55.498 54.840 -0.119 0.000 1.223 27 L CB -1.263 40.668 42.059 -0.214 0.000 0.010 27 L HN 0.651 nan 8.230 nan 0.000 0.091 28 K N 0.645 121.002 120.400 -0.071 0.000 2.971 28 K HA -0.276 4.044 4.320 0.000 0.000 0.247 28 K C 1.175 177.750 176.600 -0.042 0.000 0.885 28 K CA 1.303 57.561 56.287 -0.048 0.000 0.651 28 K CB -1.446 31.026 32.500 -0.047 0.000 1.321 28 K HN 1.311 nan 8.250 nan 0.000 0.484 29 G N -0.365 108.412 108.800 -0.038 0.000 2.280 29 G HA2 -0.365 3.595 3.960 0.000 0.000 0.282 29 G HA3 -0.365 3.595 3.960 0.000 0.000 0.282 29 G C 0.348 175.207 174.900 -0.069 0.000 1.000 29 G CA 0.555 45.629 45.100 -0.045 0.000 0.751 29 G HN 0.835 nan 8.290 nan 0.000 0.515 30 A N 0.115 122.897 122.820 -0.064 0.000 2.511 30 A HA 0.567 4.887 4.320 0.000 0.000 0.242 30 A C 0.218 177.706 177.584 -0.160 0.000 1.069 30 A CA 0.030 52.022 52.037 -0.076 0.000 0.763 30 A CB 0.296 19.274 19.000 -0.037 0.000 1.001 30 A HN 0.180 nan 8.150 nan 0.000 0.498 31 P HA -0.165 nan 4.420 nan 0.000 0.219 31 P C -0.053 176.611 177.300 -1.060 0.000 1.161 31 P CA 1.728 64.447 63.100 -0.635 0.000 0.909 31 P CB -0.040 31.427 31.700 -0.388 0.000 0.793 32 F N -4.600 115.374 119.950 0.041 0.000 3.049 32 F HA 0.629 5.156 4.527 0.000 0.000 0.329 32 F C 0.102 175.930 175.800 0.046 0.000 1.208 32 F CA -0.975 57.059 58.000 0.056 0.000 0.956 32 F CB 0.814 39.849 39.000 0.058 0.000 1.469 32 F HN -0.521 nan 8.300 nan 0.000 0.516 33 R N 0.256 120.928 120.500 0.286 0.000 2.643 33 R HA 0.544 4.884 4.340 0.000 0.000 0.269 33 R C -1.249 175.134 176.300 0.137 0.000 1.037 33 R CA -0.694 55.493 56.100 0.145 0.000 0.894 33 R CB 2.224 32.559 30.300 0.058 0.000 1.238 33 R HN 0.707 nan 8.270 nan 0.000 0.459 34 R N 0.941 121.490 120.500 0.082 0.000 2.574 34 R HA 0.789 5.129 4.340 0.000 0.000 0.266 34 R C -0.756 175.527 176.300 -0.030 0.000 1.157 34 R CA 0.238 56.351 56.100 0.021 0.000 1.187 34 R CB 1.146 31.399 30.300 -0.080 0.000 1.179 34 R HN 0.837 nan 8.270 nan 0.000 0.600 35 G N -0.344 108.406 108.800 -0.085 0.000 2.368 35 G HA2 0.248 4.208 3.960 0.000 0.000 0.301 35 G HA3 0.248 4.208 3.960 0.000 0.000 0.301 35 G C -1.886 172.966 174.900 -0.081 0.000 1.640 35 G CA -0.854 44.204 45.100 -0.071 0.000 0.941 35 G HN 0.463 nan 8.290 nan 0.000 0.695 36 V N 0.252 120.115 119.914 -0.085 0.000 2.532 36 V HA 0.432 4.552 4.120 0.000 0.000 0.295 36 V C 0.834 176.880 176.094 -0.080 0.000 1.041 36 V CA -0.722 61.522 62.300 -0.093 0.000 0.926 36 V CB 1.577 33.323 31.823 -0.129 0.000 0.992 36 V HN 1.012 nan 8.190 nan 0.000 0.457 37 C N 2.991 122.253 119.300 -0.064 0.000 2.632 37 C HA 0.247 4.707 4.460 0.000 0.000 0.415 37 C C 1.964 176.911 174.990 -0.072 0.000 1.332 37 C CA 0.390 59.383 59.018 -0.042 0.000 1.874 37 C CB 0.117 27.856 27.740 -0.002 0.000 2.596 37 C HN 1.081 nan 8.230 nan 0.000 0.590 38 T N 1.716 116.238 114.554 -0.053 0.000 3.021 38 T HA 0.167 4.517 4.350 0.000 0.000 0.245 38 T C 0.315 175.003 174.700 -0.020 0.000 1.028 38 T CA 0.888 62.955 62.100 -0.055 0.000 1.139 38 T CB 0.209 69.050 68.868 -0.044 0.000 0.884 38 T HN 0.534 nan 8.240 nan 0.000 0.457 39 V N 1.294 121.206 119.914 -0.004 0.000 3.012 39 V HA 0.541 4.661 4.120 0.000 0.000 0.307 39 V C -0.995 175.112 176.094 0.021 0.000 1.166 39 V CA -0.969 61.340 62.300 0.014 0.000 0.974 39 V CB 2.428 34.257 31.823 0.010 0.000 1.040 39 V HN 0.029 nan 8.190 nan 0.000 0.428 40 V N 3.451 123.389 119.914 0.039 0.000 2.271 40 V HA 0.437 4.557 4.120 0.000 0.000 0.259 40 V C 0.369 176.491 176.094 0.046 0.000 1.030 40 V CA -0.370 61.959 62.300 0.049 0.000 0.957 40 V CB 0.537 32.424 31.823 0.107 0.000 1.186 40 V HN 0.839 nan 8.190 nan 0.000 0.471 41 R N 1.673 122.189 120.500 0.026 0.000 2.523 41 R HA 0.744 5.084 4.340 0.000 0.000 0.229 41 R C -0.090 176.222 176.300 0.020 0.000 1.265 41 R CA 0.225 56.340 56.100 0.025 0.000 1.081 41 R CB 1.713 32.024 30.300 0.018 0.000 1.540 41 R HN 0.619 nan 8.270 nan 0.000 0.560 42 T N -1.489 113.077 114.554 0.021 0.000 3.105 42 T HA 0.478 4.828 4.350 0.000 0.000 0.321 42 T C -0.547 174.162 174.700 0.014 0.000 1.135 42 T CA -0.835 61.278 62.100 0.021 0.000 1.053 42 T CB 1.095 69.982 68.868 0.031 0.000 1.133 42 T HN 0.434 nan 8.240 nan 0.000 0.463 43 V N -0.279 119.639 119.914 0.007 0.000 3.141 43 V HA 0.960 5.080 4.120 0.000 0.000 0.312 43 V C 0.319 176.407 176.094 -0.010 0.000 1.157 43 V CA -0.700 61.599 62.300 -0.002 0.000 1.041 43 V CB 1.364 33.182 31.823 -0.009 0.000 1.071 43 V HN 1.287 nan 8.190 nan 0.000 0.441 44 T N -0.048 114.500 114.554 -0.011 0.000 2.904 44 T HA 0.660 5.010 4.350 0.000 0.000 0.290 44 T C -2.330 172.354 174.700 -0.027 0.000 1.018 44 T CA -1.146 60.946 62.100 -0.014 0.000 1.075 44 T CB 0.863 69.725 68.868 -0.009 0.000 0.986 44 T HN 0.748 nan 8.240 nan 0.000 0.523 45 P HA 0.354 nan 4.420 nan 0.000 0.276 45 P C 0.374 177.655 177.300 -0.031 0.000 1.261 45 P CA -0.898 62.178 63.100 -0.040 0.000 0.800 45 P CB 0.728 32.407 31.700 -0.036 0.000 1.066 46 K N 0.909 121.288 120.400 -0.034 0.000 3.206 46 K HA 0.037 4.357 4.320 0.000 0.000 0.284 46 K C 1.628 178.217 176.600 -0.019 0.000 1.082 46 K CA -0.080 56.191 56.287 -0.026 0.000 1.536 46 K CB -0.384 32.099 32.500 -0.028 0.000 1.993 46 K HN 0.175 nan 8.250 nan 0.000 0.646 47 K N 0.134 120.524 120.400 -0.017 0.000 2.125 47 K HA -0.196 4.124 4.320 0.000 0.000 0.232 47 K C -1.487 175.107 176.600 -0.010 0.000 0.868 47 K CA 2.338 58.618 56.287 -0.012 0.000 1.003 47 K CB -0.974 31.519 32.500 -0.011 0.000 0.615 47 K HN 0.433 nan 8.250 nan 0.000 0.685 48 P HA 0.319 nan 4.420 nan 0.000 0.267 48 P C -1.927 175.370 177.300 -0.006 0.000 1.804 48 P CA -0.422 62.675 63.100 -0.006 0.000 1.191 48 P CB 0.201 31.898 31.700 -0.004 0.000 1.901 49 N N -0.478 118.217 118.700 -0.009 0.000 2.430 49 N HA 0.247 4.987 4.740 0.000 0.000 0.290 49 N C -0.945 174.561 175.510 -0.007 0.000 1.063 49 N CA -0.562 52.484 53.050 -0.007 0.000 0.883 49 N CB 1.702 40.182 38.487 -0.011 0.000 1.465 49 N HN -0.175 nan 8.380 nan 0.000 0.493 50 S N 1.247 116.946 115.700 -0.002 0.000 2.665 50 S HA 0.759 5.229 4.470 0.000 0.000 0.230 50 S C -0.545 174.058 174.600 0.004 0.000 1.326 50 S CA -0.408 57.792 58.200 0.000 0.000 1.055 50 S CB -0.656 62.545 63.200 0.002 0.000 1.178 50 S HN 0.664 nan 8.310 nan 0.000 0.489 51 A N 3.378 126.200 122.820 0.002 0.000 2.578 51 A HA 0.889 5.209 4.320 0.000 0.000 0.255 51 A C -0.775 176.815 177.584 0.009 0.000 1.251 51 A CA -0.763 51.279 52.037 0.009 0.000 0.882 51 A CB 0.791 19.797 19.000 0.010 0.000 1.416 51 A HN 0.694 nan 8.150 nan 0.000 0.462 52 L N 0.057 121.291 121.223 0.018 0.000 2.804 52 L HA 0.327 4.667 4.340 0.000 0.000 0.294 52 L C -0.525 176.365 176.870 0.034 0.000 1.355 52 L CA -0.668 54.184 54.840 0.021 0.000 0.749 52 L CB 0.438 42.513 42.059 0.026 0.000 1.103 52 L HN 0.467 nan 8.230 nan 0.000 0.542 53 R N 1.426 121.942 120.500 0.025 0.000 2.504 53 R HA 0.057 4.397 4.340 0.000 0.000 0.291 53 R C -0.037 176.323 176.300 0.099 0.000 0.974 53 R CA 0.271 56.412 56.100 0.068 0.000 1.077 53 R CB -0.071 30.195 30.300 -0.057 0.000 0.926 53 R HN 0.042 nan 8.270 nan 0.000 0.407 54 K N 2.032 122.524 120.400 0.152 0.000 2.339 54 K HA 0.228 4.548 4.320 0.000 0.000 0.286 54 K C -0.117 176.532 176.600 0.081 0.000 1.050 54 K CA -0.120 56.192 56.287 0.042 0.000 0.956 54 K CB 0.691 33.120 32.500 -0.118 0.000 0.990 54 K HN 0.268 nan 8.250 nan 0.000 0.475 55 V N 0.170 120.100 119.914 0.028 0.000 3.221 55 V HA 0.936 5.056 4.120 0.000 0.000 0.305 55 V C -0.802 175.285 176.094 -0.011 0.000 1.263 55 V CA -1.126 61.200 62.300 0.042 0.000 1.048 55 V CB 1.779 33.625 31.823 0.039 0.000 1.203 55 V HN 0.720 nan 8.190 nan 0.000 0.476 56 A N 0.383 123.206 122.820 0.005 0.000 2.319 56 A HA 0.409 4.729 4.320 0.000 0.000 0.298 56 A C -1.000 176.585 177.584 0.001 0.000 1.003 56 A CA -0.793 51.243 52.037 -0.001 0.000 0.901 56 A CB 0.333 19.325 19.000 -0.013 0.000 1.042 56 A HN 0.641 nan 8.150 nan 0.000 0.352 57 K N 0.810 121.208 120.400 -0.002 0.000 2.202 57 K HA 0.692 5.012 4.320 0.000 0.000 0.264 57 K C -0.402 176.184 176.600 -0.023 0.000 1.010 57 K CA -0.418 55.862 56.287 -0.011 0.000 0.940 57 K CB 1.516 34.010 32.500 -0.011 0.000 0.983 57 K HN 0.479 nan 8.250 nan 0.000 0.475 58 V N 1.562 121.454 119.914 -0.036 0.000 3.087 58 V HA 0.243 4.363 4.120 0.000 0.000 0.306 58 V C -1.043 175.024 176.094 -0.045 0.000 1.187 58 V CA -0.983 61.291 62.300 -0.043 0.000 0.999 58 V CB 2.170 33.967 31.823 -0.042 0.000 1.049 58 V HN 0.600 nan 8.190 nan 0.000 0.431 59 R N 3.383 123.855 120.500 -0.047 0.000 2.248 59 R HA 0.443 4.783 4.340 0.000 0.000 0.337 59 R C -0.737 175.541 176.300 -0.037 0.000 1.106 59 R CA -0.331 55.747 56.100 -0.037 0.000 0.959 59 R CB -0.318 29.953 30.300 -0.049 0.000 1.075 59 R HN 0.459 nan 8.270 nan 0.000 0.480 60 L N 3.033 124.242 121.223 -0.024 0.000 2.426 60 L HA 0.165 4.505 4.340 0.000 0.000 0.271 60 L C 0.966 177.817 176.870 -0.032 0.000 1.169 60 L CA 0.231 55.049 54.840 -0.036 0.000 0.836 60 L CB 0.709 42.739 42.059 -0.048 0.000 1.112 60 L HN 0.707 nan 8.230 nan 0.000 0.465 61 T N -1.223 113.306 114.554 -0.042 0.000 4.622 61 T HA 0.183 4.533 4.350 0.000 0.000 0.223 61 T C 0.606 175.273 174.700 -0.054 0.000 0.939 61 T CA 0.212 62.287 62.100 -0.043 0.000 1.070 61 T CB -0.773 68.070 68.868 -0.041 0.000 1.391 61 T HN 0.726 nan 8.240 nan 0.000 1.063 62 S N -1.009 114.664 115.700 -0.046 0.000 3.813 62 S HA 0.405 4.875 4.470 0.000 0.000 0.119 62 S C 1.403 176.020 174.600 0.028 0.000 0.833 62 S CA -0.214 57.938 58.200 -0.080 0.000 1.053 62 S CB -0.755 62.307 63.200 -0.231 0.000 1.019 62 S HN 1.598 nan 8.310 nan 0.000 0.693 63 G N 0.873 109.721 108.800 0.080 0.000 2.377 63 G HA2 -0.348 3.612 3.960 0.000 0.000 0.250 63 G HA3 -0.348 3.612 3.960 0.000 0.000 0.250 63 G C -0.054 174.990 174.900 0.239 0.000 1.039 63 G CA 0.567 45.756 45.100 0.148 0.000 0.625 63 G HN 0.621 nan 8.290 nan 0.000 0.526 64 Y N 1.507 121.784 120.300 -0.038 0.000 2.411 64 Y HA 0.566 5.116 4.550 -0.000 0.000 0.333 64 Y C 0.791 176.650 175.900 -0.069 0.000 1.186 64 Y CA -0.753 57.318 58.100 -0.048 0.000 1.381 64 Y CB 0.853 39.281 38.460 -0.053 0.000 1.273 64 Y HN 0.323 nan 8.280 nan 0.000 0.546 65 E N 2.853 123.083 120.200 0.050 0.000 2.244 65 E HA 0.579 4.929 4.350 0.000 0.000 0.260 65 E C -1.779 174.801 176.600 -0.034 0.000 0.884 65 E CA -0.642 55.752 56.400 -0.009 0.000 0.777 65 E CB 1.368 31.056 29.700 -0.021 0.000 1.197 65 E HN 0.509 nan 8.360 nan 0.000 0.416 66 V N 1.168 121.042 119.914 -0.066 0.000 3.130 66 V HA 0.662 4.782 4.120 0.000 0.000 0.310 66 V C -0.043 176.027 176.094 -0.041 0.000 1.158 66 V CA -0.386 61.877 62.300 -0.062 0.000 1.029 66 V CB 1.509 33.247 31.823 -0.142 0.000 1.057 66 V HN 0.733 nan 8.190 nan 0.000 0.436 67 T N 0.865 115.431 114.554 0.020 0.000 2.900 67 T HA 0.714 5.064 4.350 0.000 0.000 0.307 67 T C 0.092 174.830 174.700 0.063 0.000 1.065 67 T CA 0.230 62.353 62.100 0.039 0.000 1.105 67 T CB 0.923 69.824 68.868 0.055 0.000 0.979 67 T HN 2.185 nan 8.240 nan 0.000 0.544 68 A N 1.885 124.739 122.820 0.057 0.000 2.422 68 A HA 0.580 4.900 4.320 0.000 0.000 0.302 68 A C -1.351 176.289 177.584 0.093 0.000 1.041 68 A CA -0.924 51.161 52.037 0.081 0.000 0.708 68 A CB 1.225 20.245 19.000 0.034 0.000 1.257 68 A HN 0.856 nan 8.150 nan 0.000 0.414 69 Y N 2.369 122.612 120.300 -0.094 0.000 2.327 69 Y HA 0.550 5.100 4.550 0.000 0.000 0.336 69 Y C -0.505 175.310 175.900 -0.143 0.000 1.035 69 Y CA -1.306 56.678 58.100 -0.195 0.000 1.165 69 Y CB 0.864 39.045 38.460 -0.465 0.000 1.181 69 Y HN 0.456 nan 8.280 nan 0.000 0.494 70 I N 9.721 129.903 120.570 -0.646 0.000 2.241 70 I HA 0.271 4.441 4.170 0.000 0.000 0.294 70 I C -2.236 173.285 176.117 -0.993 0.000 1.145 70 I CA -2.426 58.492 61.300 -0.637 0.000 1.261 70 I CB -0.196 37.495 38.000 -0.516 0.000 1.475 70 I HN 0.470 nan 8.210 nan 0.000 0.533 71 P HA 0.444 nan 4.420 nan 0.000 0.270 71 P C 0.303 177.354 177.300 -0.414 0.000 1.223 71 P CA 0.034 62.705 63.100 -0.716 0.000 0.785 71 P CB 0.771 32.218 31.700 -0.421 0.000 0.923 72 G N 0.270 108.931 108.800 -0.230 0.000 2.629 72 G HA2 -0.116 3.844 3.960 0.000 0.000 0.686 72 G HA3 -0.116 3.844 3.960 0.000 0.000 0.686 72 G C -1.051 173.867 174.900 0.030 0.000 1.232 72 G CA -0.813 44.256 45.100 -0.052 0.000 0.803 72 G HN 0.624 nan 8.290 nan 0.000 0.638 73 E N 0.760 121.017 120.200 0.095 0.000 1.996 73 E HA 0.494 4.844 4.350 0.000 0.000 0.280 73 E C 0.771 177.419 176.600 0.081 0.000 1.092 73 E CA 0.589 57.041 56.400 0.087 0.000 0.862 73 E CB -0.070 29.684 29.700 0.089 0.000 1.066 73 E HN 2.352 nan 8.360 nan 0.000 0.396 74 G N 4.075 112.933 108.800 0.096 0.000 2.850 74 G HA2 -0.216 3.744 3.960 0.000 0.000 0.686 74 G HA3 -0.216 3.744 3.960 0.000 0.000 0.686 74 G C -0.435 174.558 174.900 0.154 0.000 1.164 74 G CA 0.003 45.178 45.100 0.125 0.000 0.826 74 G HN 0.816 nan 8.290 nan 0.000 0.586 75 H N 0.295 119.356 119.070 -0.014 0.000 3.747 75 H HA 0.776 5.332 4.556 0.000 0.000 0.343 75 H C 0.208 175.530 175.328 -0.011 0.000 1.692 75 H CA -0.382 55.651 56.048 -0.024 0.000 1.262 75 H CB 1.236 30.971 29.762 -0.046 0.000 1.557 75 H HN 1.104 nan 8.280 nan 0.000 0.722 76 N N 0.712 119.217 118.700 -0.325 0.000 2.805 76 N HA 0.200 4.940 4.740 0.000 0.000 0.216 76 N C -1.479 173.968 175.510 -0.106 0.000 1.447 76 N CA -0.217 52.654 53.050 -0.298 0.000 0.785 76 N CB 0.278 38.693 38.487 -0.121 0.000 1.458 76 N HN 0.406 nan 8.380 nan 0.000 0.547 77 L N 0.381 121.574 121.223 -0.050 0.000 2.354 77 L HA 0.563 4.903 4.340 0.000 0.000 0.269 77 L C -0.220 176.703 176.870 0.089 0.000 1.005 77 L CA -0.653 54.261 54.840 0.123 0.000 0.819 77 L CB 2.302 44.520 42.059 0.265 0.000 1.311 77 L HN 0.193 nan 8.230 nan 0.000 0.423 78 Q N 0.553 120.399 119.800 0.077 0.000 2.528 78 Q HA 0.269 4.609 4.340 0.000 0.000 0.289 78 Q C 0.116 176.178 176.000 0.102 0.000 1.091 78 Q CA -0.918 54.931 55.803 0.077 0.000 0.797 78 Q CB 2.477 31.248 28.738 0.055 0.000 1.466 78 Q HN 0.472 nan 8.270 nan 0.000 0.436 79 E N 0.265 120.538 120.200 0.122 0.000 2.279 79 E HA -0.224 4.126 4.350 0.000 0.000 0.205 79 E C -0.082 176.616 176.600 0.164 0.000 1.028 79 E CA 1.626 58.119 56.400 0.156 0.000 0.830 79 E CB 0.032 29.866 29.700 0.223 0.000 0.736 79 E HN 0.387 nan 8.360 nan 0.000 0.478 80 H N -1.098 117.975 119.070 0.005 0.000 2.328 80 H HA 0.294 4.850 4.556 0.000 0.000 0.230 80 H C -1.054 174.274 175.328 -0.000 0.000 1.481 80 H CA -0.244 55.803 56.048 -0.002 0.000 1.306 80 H CB 0.693 30.452 29.762 -0.005 0.000 1.531 80 H HN -0.200 nan 8.280 nan 0.000 0.533 81 S N 1.303 117.034 115.700 0.052 0.000 2.669 81 S HA 0.271 4.741 4.470 0.000 0.000 0.315 81 S C 0.158 174.761 174.600 0.005 0.000 1.106 81 S CA -0.630 57.596 58.200 0.043 0.000 1.107 81 S CB 1.161 64.396 63.200 0.058 0.000 0.990 81 S HN 0.183 nan 8.310 nan 0.000 0.471 82 V N 4.227 124.132 119.914 -0.015 0.000 2.843 82 V HA 0.465 4.585 4.120 0.000 0.000 0.305 82 V C 0.478 176.567 176.094 -0.009 0.000 1.065 82 V CA 0.469 62.720 62.300 -0.082 0.000 1.116 82 V CB 1.439 33.156 31.823 -0.176 0.000 0.968 82 V HN 0.667 nan 8.190 nan 0.000 0.487 83 V N 4.841 124.754 119.914 -0.001 0.000 3.168 83 V HA 0.590 4.710 4.120 0.000 0.000 0.305 83 V C -1.859 174.389 176.094 0.257 0.000 1.631 83 V CA -0.558 61.851 62.300 0.181 0.000 1.005 83 V CB 2.279 34.160 31.823 0.095 0.000 1.059 83 V HN 0.678 nan 8.190 nan 0.000 0.481 84 L N 1.654 123.006 121.223 0.215 0.000 2.401 84 L HA 0.695 5.035 4.340 0.000 0.000 0.266 84 L C -1.244 175.686 176.870 0.099 0.000 0.991 84 L CA -0.739 54.200 54.840 0.165 0.000 0.818 84 L CB 1.865 43.981 42.059 0.094 0.000 1.321 84 L HN 0.694 nan 8.230 nan 0.000 0.413 85 I N 3.542 124.199 120.570 0.146 0.000 2.412 85 I HA 0.453 4.623 4.170 0.000 0.000 0.296 85 I C -0.076 176.255 176.117 0.357 0.000 0.987 85 I CA -0.025 61.392 61.300 0.194 0.000 1.180 85 I CB 1.447 39.527 38.000 0.133 0.000 1.340 85 I HN 0.593 nan 8.210 nan 0.000 0.455 86 R N 3.621 124.348 120.500 0.378 0.000 2.843 86 R HA 0.656 4.996 4.340 0.000 0.000 0.232 86 R C 0.334 176.864 176.300 0.384 0.000 1.305 86 R CA -0.535 55.869 56.100 0.508 0.000 1.096 86 R CB 1.145 31.643 30.300 0.330 0.000 1.455 86 R HN 0.740 nan 8.270 nan 0.000 0.520 87 G N -0.240 108.709 108.800 0.249 0.000 3.678 87 G HA2 0.260 4.220 3.960 0.000 0.000 0.287 87 G HA3 0.260 4.220 3.960 0.000 0.000 0.287 87 G C 0.055 174.983 174.900 0.046 0.000 1.280 87 G CA -0.124 45.037 45.100 0.101 0.000 1.118 87 G HN 0.633 nan 8.290 nan 0.000 0.563 88 G N 0.477 109.345 108.800 0.113 0.000 2.606 88 G HA2 0.716 4.676 3.960 0.000 0.000 0.262 88 G HA3 0.716 4.676 3.960 0.000 0.000 0.262 88 G C -0.361 174.651 174.900 0.187 0.000 1.394 88 G CA -0.952 44.194 45.100 0.076 0.000 1.044 88 G HN 0.768 nan 8.290 nan 0.000 0.553 89 R N -2.838 117.857 120.500 0.324 0.000 2.907 89 R HA 0.350 4.690 4.340 0.000 0.000 0.246 89 R C -2.005 174.410 176.300 0.193 0.000 1.082 89 R CA -0.664 55.540 56.100 0.174 0.000 1.003 89 R CB 0.617 30.921 30.300 0.006 0.000 1.261 89 R HN 0.427 nan 8.270 nan 0.000 0.474 90 V N 3.580 123.495 119.914 0.001 0.000 2.284 90 V HA 0.240 4.360 4.120 0.000 0.000 0.260 90 V C 0.472 176.523 176.094 -0.072 0.000 1.084 90 V CA -0.583 61.658 62.300 -0.098 0.000 0.894 90 V CB 0.836 32.448 31.823 -0.352 0.000 1.119 90 V HN 0.737 nan 8.190 nan 0.000 0.484 91 K N 2.931 123.315 120.400 -0.027 0.000 3.354 91 K HA -0.060 4.260 4.320 0.000 0.000 0.295 91 K C 0.623 177.198 176.600 -0.040 0.000 0.831 91 K CA 0.813 57.084 56.287 -0.027 0.000 1.056 91 K CB -0.679 31.815 32.500 -0.011 0.000 1.090 91 K HN 0.731 nan 8.250 nan 0.000 0.410 92 D N -1.519 118.841 120.400 -0.067 0.000 2.204 92 D HA 0.116 4.756 4.640 0.000 0.000 0.337 92 D C -0.749 175.504 176.300 -0.079 0.000 1.054 92 D CA -0.037 53.922 54.000 -0.068 0.000 0.869 92 D CB 0.465 41.217 40.800 -0.080 0.000 1.548 92 D HN 0.176 nan 8.370 nan 0.000 0.530 93 L N 1.963 123.126 121.223 -0.101 0.000 2.325 93 L HA 0.575 4.915 4.340 0.000 0.000 0.281 93 L C -2.358 174.474 176.870 -0.063 0.000 1.004 93 L CA -2.014 52.770 54.840 -0.094 0.000 0.823 93 L CB 1.777 43.750 42.059 -0.143 0.000 1.236 93 L HN -0.180 nan 8.230 nan 0.000 0.415 94 P HA 0.103 nan 4.420 nan 0.000 0.264 94 P C 0.873 178.165 177.300 -0.014 0.000 1.193 94 P CA 0.742 63.827 63.100 -0.024 0.000 0.763 94 P CB 1.040 32.728 31.700 -0.018 0.000 0.810 95 G N 2.013 110.812 108.800 -0.002 0.000 2.640 95 G HA2 -0.293 3.667 3.960 0.000 0.000 0.226 95 G HA3 -0.293 3.667 3.960 0.000 0.000 0.226 95 G C 0.169 175.098 174.900 0.048 0.000 1.222 95 G CA 0.037 45.152 45.100 0.025 0.000 0.729 95 G HN 0.534 nan 8.290 nan 0.000 0.516 96 V N 2.144 122.070 119.914 0.020 0.000 2.568 96 V HA 0.148 4.268 4.120 0.000 0.000 0.270 96 V C 1.457 177.570 176.094 0.031 0.000 0.963 96 V CA 1.655 63.975 62.300 0.033 0.000 1.161 96 V CB -0.118 31.663 31.823 -0.069 0.000 0.969 96 V HN 0.512 nan 8.190 nan 0.000 0.464 97 R N 3.256 123.812 120.500 0.094 0.000 2.613 97 R HA 0.370 4.710 4.340 0.000 0.000 0.361 97 R C -1.187 174.860 176.300 -0.422 0.000 1.072 97 R CA -0.117 55.875 56.100 -0.180 0.000 1.089 97 R CB 0.625 30.721 30.300 -0.339 0.000 1.343 97 R HN 0.701 nan 8.270 nan 0.000 0.571 98 Y N -1.700 118.673 120.300 0.122 0.000 2.521 98 Y HA 0.302 4.852 4.550 -0.000 0.000 0.328 98 Y C -0.306 175.715 175.900 0.201 0.000 1.151 98 Y CA -1.264 56.945 58.100 0.182 0.000 1.054 98 Y CB 0.897 39.436 38.460 0.132 0.000 1.338 98 Y HN -0.018 nan 8.280 nan 0.000 0.453 99 H N 1.436 120.665 119.070 0.265 0.000 2.595 99 H HA 0.639 5.195 4.556 -0.000 0.000 0.346 99 H C -0.545 174.846 175.328 0.106 0.000 1.181 99 H CA -0.820 55.339 56.048 0.184 0.000 1.242 99 H CB 1.340 31.183 29.762 0.135 0.000 1.652 99 H HN 0.544 nan 8.280 nan 0.000 0.548 100 I N 1.594 122.234 120.570 0.116 0.000 2.365 100 I HA 0.044 4.214 4.170 0.000 0.000 0.291 100 I C -0.004 176.104 176.117 -0.014 0.000 1.004 100 I CA -0.679 60.639 61.300 0.030 0.000 1.311 100 I CB 1.226 39.196 38.000 -0.049 0.000 1.401 100 I HN 0.275 nan 8.210 nan 0.000 0.491 101 V N 6.975 126.867 119.914 -0.037 0.000 2.220 101 V HA -0.015 4.105 4.120 0.000 0.000 0.236 101 V C 1.083 177.099 176.094 -0.129 0.000 1.314 101 V CA -0.119 62.104 62.300 -0.129 0.000 1.349 101 V CB -1.192 30.481 31.823 -0.251 0.000 1.428 101 V HN 0.566 nan 8.190 nan 0.000 0.495 102 R N 3.136 123.554 120.500 -0.136 0.000 2.936 102 R HA 0.100 4.440 4.340 0.000 0.000 0.361 102 R C 1.144 177.379 176.300 -0.109 0.000 0.873 102 R CA 0.932 56.949 56.100 -0.139 0.000 1.041 102 R CB -0.604 29.556 30.300 -0.232 0.000 0.924 102 R HN 0.880 nan 8.270 nan 0.000 0.401 103 G N 1.607 110.353 108.800 -0.090 0.000 3.511 103 G HA2 -0.161 3.799 3.960 0.000 0.000 0.218 103 G HA3 -0.161 3.799 3.960 0.000 0.000 0.218 103 G C -0.599 174.228 174.900 -0.121 0.000 1.001 103 G CA -0.077 44.971 45.100 -0.087 0.000 0.877 103 G HN 0.379 nan 8.290 nan 0.000 0.450 104 V N 1.706 121.505 119.914 -0.192 0.000 2.612 104 V HA 0.777 4.897 4.120 0.000 0.000 0.301 104 V C 0.717 176.678 176.094 -0.221 0.000 1.046 104 V CA -0.193 61.907 62.300 -0.334 0.000 0.946 104 V CB 0.552 31.997 31.823 -0.631 0.000 1.003 104 V HN 0.588 nan 8.190 nan 0.000 0.459 105 Y N 0.759 121.041 120.300 -0.030 0.000 2.921 105 Y HA -0.361 4.189 4.550 0.000 0.000 0.465 105 Y C 1.479 177.372 175.900 -0.012 0.000 1.213 105 Y CA 0.590 58.679 58.100 -0.019 0.000 2.444 105 Y CB -1.186 37.261 38.460 -0.020 0.000 1.250 105 Y HN 0.645 nan 8.280 nan 0.000 0.635 106 D N 1.054 121.576 120.400 0.204 0.000 2.310 106 D HA 0.185 4.825 4.640 0.000 0.000 0.212 106 D C 0.707 177.053 176.300 0.075 0.000 0.965 106 D CA 1.114 55.175 54.000 0.102 0.000 0.879 106 D CB -0.285 40.562 40.800 0.077 0.000 0.921 106 D HN 0.641 nan 8.370 nan 0.000 0.510 107 A N 0.289 123.159 122.820 0.083 0.000 2.466 107 A HA 0.520 4.840 4.320 0.000 0.000 0.238 107 A C 0.441 178.036 177.584 0.018 0.000 1.074 107 A CA 0.188 52.251 52.037 0.043 0.000 0.774 107 A CB 0.279 19.291 19.000 0.019 0.000 1.015 107 A HN 0.202 nan 8.150 nan 0.000 0.498 108 A N 0.741 123.569 122.820 0.013 0.000 2.344 108 A HA 0.826 5.146 4.320 0.000 0.000 0.307 108 A C 0.524 178.109 177.584 0.002 0.000 1.151 108 A CA -0.158 51.882 52.037 0.005 0.000 0.842 108 A CB 0.780 19.784 19.000 0.006 0.000 1.350 108 A HN 1.793 nan 8.150 nan 0.000 0.459 109 G N -1.036 107.768 108.800 0.007 0.000 2.504 109 G HA2 0.502 4.462 3.960 0.000 0.000 0.288 109 G HA3 0.502 4.462 3.960 0.000 0.000 0.288 109 G C -0.467 174.456 174.900 0.038 0.000 1.182 109 G CA -0.328 44.785 45.100 0.021 0.000 0.894 109 G HN 0.847 nan 8.290 nan 0.000 0.521 110 V N 1.086 121.043 119.914 0.072 0.000 2.498 110 V HA 0.208 4.328 4.120 0.000 0.000 0.279 110 V C 0.788 176.916 176.094 0.057 0.000 1.048 110 V CA -0.739 61.612 62.300 0.085 0.000 0.967 110 V CB 1.128 33.051 31.823 0.166 0.000 0.988 110 V HN 0.772 nan 8.190 nan 0.000 0.473 111 K N 3.669 124.094 120.400 0.042 0.000 2.412 111 K HA 0.035 4.355 4.320 0.000 0.000 0.281 111 K C 0.185 176.800 176.600 0.024 0.000 1.027 111 K CA -0.076 56.227 56.287 0.027 0.000 0.989 111 K CB 0.132 32.644 32.500 0.020 0.000 0.935 111 K HN 0.813 nan 8.250 nan 0.000 0.475 112 D N 0.906 121.314 120.400 0.014 0.000 2.860 112 D HA -0.209 4.431 4.640 0.000 0.000 0.229 112 D C -0.450 175.851 176.300 0.001 0.000 1.169 112 D CA 0.972 54.976 54.000 0.006 0.000 0.737 112 D CB -0.758 40.046 40.800 0.006 0.000 1.080 112 D HN 0.474 nan 8.370 nan 0.000 0.424 113 R N 0.976 121.477 120.500 0.002 0.000 2.347 113 R HA 0.264 4.604 4.340 0.000 0.000 0.304 113 R C 0.892 177.166 176.300 -0.042 0.000 1.072 113 R CA 0.264 56.349 56.100 -0.024 0.000 0.980 113 R CB 0.492 30.773 30.300 -0.031 0.000 0.986 113 R HN 0.064 nan 8.270 nan 0.000 0.448 114 K N 2.604 122.974 120.400 -0.051 0.000 2.402 114 K HA 0.178 4.498 4.320 0.000 0.000 0.204 114 K C 0.556 177.119 176.600 -0.062 0.000 1.056 114 K CA -0.299 55.960 56.287 -0.047 0.000 1.069 114 K CB 0.616 33.098 32.500 -0.030 0.000 0.888 114 K HN 0.339 nan 8.250 nan 0.000 0.546 115 K N 1.083 121.428 120.400 -0.091 0.000 4.047 115 K HA 0.265 4.585 4.320 0.000 0.000 0.172 115 K C 0.274 176.795 176.600 -0.133 0.000 1.146 115 K CA 0.057 56.285 56.287 -0.098 0.000 1.760 115 K CB -0.149 32.292 32.500 -0.098 0.000 2.442 115 K HN -0.183 nan 8.250 nan 0.000 0.539 116 S N 1.760 117.350 115.700 -0.184 0.000 2.533 116 S HA 0.139 4.609 4.470 0.000 0.000 0.282 116 S C 0.561 174.959 174.600 -0.337 0.000 1.304 116 S CA 0.112 58.184 58.200 -0.213 0.000 1.063 116 S CB 0.356 63.425 63.200 -0.219 0.000 0.881 116 S HN 0.291 nan 8.310 nan 0.000 0.493 117 R N 0.762 121.145 120.500 -0.194 0.000 2.478 117 R HA 0.153 4.493 4.340 0.000 0.000 0.377 117 R C 1.516 177.825 176.300 0.015 0.000 0.853 117 R CA -0.031 55.992 56.100 -0.129 0.000 1.113 117 R CB -0.311 29.943 30.300 -0.078 0.000 1.725 117 R HN 0.568 nan 8.270 nan 0.000 0.524 118 S N 1.157 116.868 115.700 0.019 0.000 2.400 118 S HA -0.117 4.353 4.470 0.000 0.000 0.232 118 S C 0.670 175.328 174.600 0.098 0.000 1.025 118 S CA 1.489 59.717 58.200 0.045 0.000 0.993 118 S CB 0.186 63.409 63.200 0.037 0.000 0.808 118 S HN 0.177 nan 8.310 nan 0.000 0.478 119 K N -1.555 118.983 120.400 0.230 0.000 2.450 119 K HA 0.566 4.886 4.320 0.000 0.000 0.248 119 K C 0.091 176.984 176.600 0.488 0.000 1.056 119 K CA -0.404 56.047 56.287 0.273 0.000 0.974 119 K CB -0.156 32.506 32.500 0.270 0.000 1.334 119 K HN 0.040 nan 8.250 nan 0.000 0.516 120 Y N -0.956 119.326 120.300 -0.030 0.000 4.155 120 Y HA -0.264 4.286 4.550 0.000 0.000 0.345 120 Y C 1.170 177.052 175.900 -0.031 0.000 1.140 120 Y CA 1.387 59.472 58.100 -0.025 0.000 2.047 120 Y CB -2.261 36.191 38.460 -0.014 0.000 0.946 120 Y HN 0.897 nan 8.280 nan 0.000 0.456 121 G N 0.149 109.025 108.800 0.126 0.000 2.296 121 G HA2 -0.323 3.637 3.960 0.000 0.000 0.282 121 G HA3 -0.323 3.637 3.960 0.000 0.000 0.282 121 G C 0.190 175.117 174.900 0.045 0.000 1.014 121 G CA 0.789 45.916 45.100 0.046 0.000 0.812 121 G HN 0.695 nan 8.290 nan 0.000 0.508 122 T N 2.735 117.331 114.554 0.069 0.000 3.182 122 T HA 0.311 4.661 4.350 0.000 0.000 0.274 122 T C 0.965 175.672 174.700 0.012 0.000 0.997 122 T CA -0.182 61.941 62.100 0.038 0.000 1.082 122 T CB 0.464 69.353 68.868 0.034 0.000 1.005 122 T HN 0.328 nan 8.240 nan 0.000 0.688 123 K N 2.179 122.583 120.400 0.006 0.000 2.619 123 K HA -0.112 4.208 4.320 0.000 0.000 0.278 123 K C 0.617 177.214 176.600 -0.005 0.000 0.969 123 K CA 0.114 56.400 56.287 -0.002 0.000 1.042 123 K CB 0.311 32.809 32.500 -0.003 0.000 0.845 123 K HN 0.417 nan 8.250 nan 0.000 0.497 124 K N 4.865 125.260 120.400 -0.008 0.000 2.307 124 K HA 0.039 4.359 4.320 0.000 0.000 0.285 124 K C -2.050 174.545 176.600 -0.009 0.000 1.073 124 K CA -1.119 55.162 56.287 -0.010 0.000 0.996 124 K CB -0.106 32.388 32.500 -0.010 0.000 0.994 124 K HN 0.268 nan 8.250 nan 0.000 0.452 125 P HA -0.021 nan 4.420 nan 0.000 0.261 125 P C -0.877 176.419 177.300 -0.007 0.000 1.203 125 P CA -0.224 62.872 63.100 -0.007 0.000 0.767 125 P CB 0.733 32.428 31.700 -0.008 0.000 0.785 126 K N 4.141 124.537 120.400 -0.006 0.000 2.416 126 K HA 0.036 4.356 4.320 0.000 0.000 0.283 126 K C 0.492 177.089 176.600 -0.005 0.000 1.037 126 K CA 0.127 56.410 56.287 -0.006 0.000 0.995 126 K CB -0.017 32.481 32.500 -0.005 0.000 0.938 126 K HN 0.336 nan 8.250 nan 0.000 0.475 127 E N 2.191 122.387 120.200 -0.006 0.000 2.565 127 E HA -0.065 4.285 4.350 0.000 0.000 0.268 127 E C -0.330 176.267 176.600 -0.004 0.000 1.000 127 E CA 0.733 57.130 56.400 -0.005 0.000 0.964 127 E CB 0.366 30.063 29.700 -0.005 0.000 0.955 127 E HN 0.569 nan 8.360 nan 0.000 0.459 128 A N 0.711 123.528 122.820 -0.004 0.000 3.045 128 A HA 0.577 4.897 4.320 0.000 0.000 0.244 128 A C -0.213 177.369 177.584 -0.003 0.000 0.917 128 A CA 0.465 52.500 52.037 -0.003 0.000 1.075 128 A CB 0.237 19.235 19.000 -0.003 0.000 1.202 128 A HN 0.611 nan 8.150 nan 0.000 0.486 129 A N 0.000 122.818 122.820 -0.003 0.000 2.254 129 A HA 0.000 4.320 4.320 0.000 0.000 0.244 129 A CA 0.000 nan 52.037 nan 0.000 0.836 129 A CB 0.000 19.000 19.000 0.000 0.000 0.831 129 A HN 0.000 nan 8.150 nan 0.000 0.486