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 1ii4_1_C DATA FIRST_RESID 21 DATA SEQUENCE FPPGHFKDPK RLYCKNGGFF LRIHPDGRVD GVREKSDPHI KLQLQAEERG DATA SEQUENCE VVSIKGVSAN RYLAMKEDGR LLASKSVTDE CFFFERLESN NYNTYRSRKY DATA SEQUENCE TSWYVALKRT GQYKLGSKTG PGQKAILFLP MSAK 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 21 F HA 0.000 nan 4.527 nan 0.000 0.279 21 F C 0.000 175.821 175.800 0.035 0.000 0.967 21 F CA 0.000 58.021 58.000 0.035 0.000 1.383 21 F CB 0.000 39.030 39.000 0.050 0.000 1.145 22 P HA 0.131 nan 4.420 nan 0.000 0.265 22 P C -1.683 175.701 177.300 0.140 0.000 1.187 22 P CA -0.722 62.468 63.100 0.151 0.000 0.766 22 P CB 0.230 32.005 31.700 0.125 0.000 0.820 23 P HA -0.190 nan 4.420 nan 0.000 0.203 23 P C 0.555 177.906 177.300 0.086 0.000 1.002 23 P CA 1.125 64.274 63.100 0.081 0.000 0.964 23 P CB -0.812 30.921 31.700 0.055 0.000 0.727 24 G N 0.376 109.221 108.800 0.075 0.000 2.882 24 G HA2 -0.172 3.788 3.960 0.001 0.000 0.229 24 G HA3 -0.172 3.788 3.960 0.001 0.000 0.229 24 G C -0.392 174.581 174.900 0.122 0.000 0.894 24 G CA 0.396 45.547 45.100 0.084 0.000 0.963 24 G HN 0.720 nan 8.290 nan 0.000 0.415 25 H N 1.700 120.760 119.070 -0.016 0.000 2.489 25 H HA 0.420 4.976 4.556 0.000 0.000 0.343 25 H C 1.139 176.426 175.328 -0.067 0.000 1.086 25 H CA -1.056 54.952 56.048 -0.067 0.000 1.198 25 H CB 0.805 30.476 29.762 -0.150 0.000 1.490 25 H HN 0.450 nan 8.280 nan 0.000 0.504 26 F N 2.803 122.472 119.950 -0.468 0.000 2.307 26 F HA -0.039 4.489 4.527 0.001 0.000 0.301 26 F C 1.297 176.975 175.800 -0.203 0.000 1.076 26 F CA 0.973 58.802 58.000 -0.284 0.000 1.383 26 F CB -0.221 38.626 39.000 -0.256 0.000 1.055 26 F HN 0.352 nan 8.300 nan 0.000 0.526 27 K N 0.141 120.074 120.400 -0.778 0.000 2.305 27 K HA -0.022 4.298 4.320 0.001 0.000 0.199 27 K C 0.095 176.629 176.600 -0.110 0.000 1.047 27 K CA 0.348 56.421 56.287 -0.357 0.000 0.976 27 K CB -0.184 32.084 32.500 -0.387 0.000 0.765 27 K HN 0.214 nan 8.250 nan 0.000 0.474 28 D N 1.781 122.137 120.400 -0.074 0.000 2.423 28 D HA 0.053 4.694 4.640 0.001 0.000 0.238 28 D C -2.352 173.942 176.300 -0.010 0.000 1.142 28 D CA -1.407 52.582 54.000 -0.019 0.000 0.884 28 D CB 0.489 41.293 40.800 0.007 0.000 1.199 28 D HN -0.071 nan 8.370 nan 0.000 0.438 29 P HA 0.198 nan 4.420 nan 0.000 0.272 29 P C -0.444 176.851 177.300 -0.009 0.000 1.230 29 P CA -0.064 63.025 63.100 -0.019 0.000 0.788 29 P CB 0.821 32.500 31.700 -0.035 0.000 0.949 30 K N 0.855 121.252 120.400 -0.006 0.000 2.469 30 K HA 0.531 4.852 4.320 0.001 0.000 0.268 30 K C -0.493 176.117 176.600 0.016 0.000 1.027 30 K CA -0.902 55.395 56.287 0.017 0.000 0.893 30 K CB 2.219 34.751 32.500 0.053 0.000 1.460 30 K HN 0.267 nan 8.250 nan 0.000 0.449 31 R N 0.953 121.489 120.500 0.061 0.000 2.532 31 R HA 0.454 4.795 4.340 0.001 0.000 0.295 31 R C -0.756 175.710 176.300 0.277 0.000 0.968 31 R CA -0.763 55.405 56.100 0.114 0.000 0.916 31 R CB 0.975 31.288 30.300 0.022 0.000 1.124 31 R HN 0.345 nan 8.270 nan 0.000 0.463 32 L N 4.017 125.437 121.223 0.329 0.000 2.283 32 L HA 0.297 4.638 4.340 0.001 0.000 0.281 32 L C -0.821 176.430 176.870 0.636 0.000 1.033 32 L CA -0.755 54.323 54.840 0.396 0.000 0.848 32 L CB 0.528 42.639 42.059 0.086 0.000 1.226 32 L HN 0.557 nan 8.230 nan 0.000 0.429 33 Y N 3.785 124.357 120.300 0.453 0.000 2.359 33 Y HA 0.203 4.753 4.550 0.000 0.000 0.334 33 Y C -0.004 175.977 175.900 0.135 0.000 1.058 33 Y CA -0.217 57.972 58.100 0.149 0.000 1.244 33 Y CB 1.098 39.571 38.460 0.021 0.000 1.187 33 Y HN 0.567 nan 8.280 nan 0.000 0.510 34 C N 7.756 126.689 119.300 -0.612 0.000 2.273 34 C HA 0.505 4.965 4.460 0.001 0.000 0.328 34 C C 1.338 175.817 174.990 -0.852 0.000 1.275 34 C CA 0.076 58.619 59.018 -0.792 0.000 1.704 34 C CB -0.636 26.665 27.740 -0.731 0.000 2.326 34 C HN 1.138 nan 8.230 nan 0.000 0.517 35 K N 4.082 124.144 120.400 -0.563 0.000 2.089 35 K HA -0.210 4.110 4.320 0.001 0.000 0.210 35 K C 1.082 177.472 176.600 -0.350 0.000 1.048 35 K CA 2.058 58.113 56.287 -0.388 0.000 0.926 35 K CB -1.072 31.115 32.500 -0.523 0.000 0.714 35 K HN 0.897 nan 8.250 nan 0.000 0.448 36 N N 0.219 118.717 118.700 -0.336 0.000 2.394 36 N HA 0.172 4.912 4.740 0.001 0.000 0.288 36 N C 0.880 176.361 175.510 -0.047 0.000 1.272 36 N CA 0.557 53.499 53.050 -0.181 0.000 1.004 36 N CB -0.261 38.126 38.487 -0.166 0.000 1.393 36 N HN 0.608 nan 8.380 nan 0.000 0.488 37 G N 2.271 111.007 108.800 -0.106 0.000 2.225 37 G HA2 -0.290 3.670 3.960 0.001 0.000 0.254 37 G HA3 -0.290 3.670 3.960 0.001 0.000 0.254 37 G C 0.693 175.191 174.900 -0.671 0.000 0.988 37 G CA 0.015 44.989 45.100 -0.209 0.000 0.625 37 G HN 1.172 nan 8.290 nan 0.000 0.527 38 G N -1.057 107.379 108.800 -0.607 0.000 2.182 38 G HA2 -0.064 3.896 3.960 0.001 0.000 0.248 38 G HA3 -0.064 3.896 3.960 0.001 0.000 0.248 38 G C 0.127 174.521 174.900 -0.843 0.000 1.042 38 G CA 0.427 45.066 45.100 -0.767 0.000 0.775 38 G HN 1.307 nan 8.290 nan 0.000 0.501 39 F N -0.726 118.910 119.950 -0.524 0.000 2.397 39 F HA 0.763 5.290 4.527 0.000 0.000 0.331 39 F C 0.664 176.258 175.800 -0.343 0.000 1.090 39 F CA -1.297 56.517 58.000 -0.311 0.000 1.065 39 F CB 0.810 39.729 39.000 -0.135 0.000 1.184 39 F HN -0.020 nan 8.300 nan 0.000 0.499 40 F N 2.365 122.455 119.950 0.233 0.000 2.394 40 F HA 0.370 4.897 4.527 0.001 0.000 0.340 40 F C 0.036 175.956 175.800 0.200 0.000 1.105 40 F CA -0.889 57.242 58.000 0.218 0.000 1.124 40 F CB 1.030 40.139 39.000 0.182 0.000 1.145 40 F HN 0.177 nan 8.300 nan 0.000 0.505 41 L N 4.854 126.312 121.223 0.392 0.000 2.462 41 L HA 0.249 4.589 4.340 0.001 0.000 0.272 41 L C -0.053 176.897 176.870 0.134 0.000 1.166 41 L CA 0.240 55.221 54.840 0.235 0.000 0.880 41 L CB 0.034 42.170 42.059 0.128 0.000 1.142 41 L HN 0.679 nan 8.230 nan 0.000 0.473 42 R N 5.709 126.251 120.500 0.069 0.000 2.599 42 R HA 0.613 4.954 4.340 0.001 0.000 0.295 42 R C -1.399 174.825 176.300 -0.127 0.000 0.963 42 R CA -0.662 55.414 56.100 -0.039 0.000 0.883 42 R CB 1.030 31.276 30.300 -0.089 0.000 1.171 42 R HN 0.773 nan 8.270 nan 0.000 0.450 43 I N 5.243 125.729 120.570 -0.140 0.000 2.390 43 I HA 0.267 4.437 4.170 0.001 0.000 0.283 43 I C -0.016 175.997 176.117 -0.173 0.000 1.016 43 I CA -0.835 60.394 61.300 -0.118 0.000 1.151 43 I CB 1.084 39.039 38.000 -0.075 0.000 1.293 43 I HN 0.524 nan 8.210 nan 0.000 0.458 44 H N 6.772 125.789 119.070 -0.088 0.000 2.690 44 H HA 0.118 4.675 4.556 0.000 0.000 0.365 44 H C -1.605 173.606 175.328 -0.194 0.000 1.142 44 H CA -1.484 54.423 56.048 -0.234 0.000 1.417 44 H CB 0.985 30.651 29.762 -0.159 0.000 1.446 44 H HN 0.318 nan 8.280 nan 0.000 0.599 45 P HA -0.149 nan 4.420 nan 0.000 0.218 45 P C 0.973 178.267 177.300 -0.011 0.000 1.148 45 P CA 1.505 64.573 63.100 -0.054 0.000 0.822 45 P CB 0.204 31.869 31.700 -0.057 0.000 0.784 46 D N -2.084 118.311 120.400 -0.008 0.000 2.319 46 D HA 0.049 4.689 4.640 0.001 0.000 0.230 46 D C 1.263 177.573 176.300 0.017 0.000 1.094 46 D CA 0.641 54.639 54.000 -0.003 0.000 0.856 46 D CB -0.534 40.250 40.800 -0.026 0.000 0.915 46 D HN 0.218 nan 8.370 nan 0.000 0.517 47 G N 1.085 109.905 108.800 0.033 0.000 2.175 47 G HA2 -0.308 3.652 3.960 0.001 0.000 0.244 47 G HA3 -0.308 3.652 3.960 0.001 0.000 0.244 47 G C 0.393 175.333 174.900 0.068 0.000 0.982 47 G CA -0.142 44.984 45.100 0.042 0.000 0.641 47 G HN 0.420 nan 8.290 nan 0.000 0.527 48 R N -0.127 120.431 120.500 0.096 0.000 2.590 48 R HA 0.483 4.824 4.340 0.001 0.000 0.274 48 R C -0.168 176.275 176.300 0.239 0.000 1.061 48 R CA 0.130 56.316 56.100 0.142 0.000 1.081 48 R CB 0.974 31.300 30.300 0.043 0.000 0.984 48 R HN 0.098 nan 8.270 nan 0.000 0.448 49 V N 3.952 124.003 119.914 0.228 0.000 2.588 49 V HA 0.339 4.459 4.120 0.001 0.000 0.304 49 V C -0.424 175.840 176.094 0.283 0.000 1.042 49 V CA -0.444 61.972 62.300 0.194 0.000 0.877 49 V CB 1.728 33.593 31.823 0.071 0.000 0.996 49 V HN 1.027 nan 8.190 nan 0.000 0.425 50 D N 2.966 123.484 120.400 0.196 0.000 3.182 50 D HA 0.563 5.204 4.640 0.001 0.000 0.352 50 D C -0.353 176.005 176.300 0.097 0.000 1.421 50 D CA -0.098 53.993 54.000 0.153 0.000 0.912 50 D CB 1.412 42.300 40.800 0.147 0.000 1.461 50 D HN 0.773 nan 8.370 nan 0.000 0.548 51 G N -1.197 107.626 108.800 0.038 0.000 2.563 51 G HA2 0.703 4.663 3.960 0.001 0.000 0.302 51 G HA3 0.703 4.663 3.960 0.001 0.000 0.302 51 G C -0.659 174.367 174.900 0.210 0.000 1.301 51 G CA -0.397 44.768 45.100 0.108 0.000 0.965 51 G HN 1.122 nan 8.290 nan 0.000 0.480 52 V N -1.044 119.087 119.914 0.361 0.000 3.160 52 V HA 0.649 4.770 4.120 0.001 0.000 0.310 52 V C 0.536 176.880 176.094 0.416 0.000 1.181 52 V CA -1.232 61.301 62.300 0.389 0.000 1.047 52 V CB 2.078 34.062 31.823 0.268 0.000 1.068 52 V HN 0.738 nan 8.190 nan 0.000 0.441 53 R N -0.770 119.907 120.500 0.296 0.000 2.282 53 R HA 0.229 4.569 4.340 0.001 0.000 0.195 53 R C 0.185 176.682 176.300 0.329 0.000 0.909 53 R CA 0.011 56.238 56.100 0.211 0.000 1.039 53 R CB 0.377 30.689 30.300 0.019 0.000 1.015 53 R HN 0.853 nan 8.270 nan 0.000 0.513 54 E N 2.224 122.576 120.200 0.252 0.000 2.081 54 E HA 0.017 4.367 4.350 0.001 0.000 0.270 54 E C 0.978 177.645 176.600 0.111 0.000 1.180 54 E CA 0.231 56.732 56.400 0.168 0.000 0.926 54 E CB 0.843 30.609 29.700 0.111 0.000 1.035 54 E HN 0.157 nan 8.360 nan 0.000 0.418 55 K N 2.653 123.095 120.400 0.071 0.000 2.286 55 K HA -0.187 4.133 4.320 0.001 0.000 0.203 55 K C 1.870 178.364 176.600 -0.177 0.000 1.045 55 K CA 1.891 58.055 56.287 -0.204 0.000 0.935 55 K CB -0.951 31.476 32.500 -0.122 0.000 0.737 55 K HN 0.637 nan 8.250 nan 0.000 0.460 56 S N 0.384 116.041 115.700 -0.071 0.000 2.489 56 S HA -0.061 4.409 4.470 0.001 0.000 0.228 56 S C 0.803 175.360 174.600 -0.071 0.000 0.995 56 S CA 0.288 58.448 58.200 -0.066 0.000 0.934 56 S CB -0.271 62.912 63.200 -0.029 0.000 0.771 56 S HN 0.600 nan 8.310 nan 0.000 0.522 57 D N 4.030 124.401 120.400 -0.048 0.000 2.581 57 D HA 0.018 4.659 4.640 0.001 0.000 0.238 57 D C -1.109 175.124 176.300 -0.112 0.000 1.145 57 D CA -1.182 52.797 54.000 -0.035 0.000 0.866 57 D CB 1.243 42.061 40.800 0.030 0.000 1.151 57 D HN 0.177 nan 8.370 nan 0.000 0.500 58 P HA -0.101 nan 4.420 nan 0.000 0.229 58 P C 0.447 177.503 177.300 -0.405 0.000 1.160 58 P CA 0.792 63.706 63.100 -0.311 0.000 0.777 58 P CB 0.207 31.674 31.700 -0.388 0.000 0.814 59 H N 0.083 119.109 119.070 -0.074 0.000 2.567 59 H HA 0.220 4.776 4.556 0.000 0.000 0.294 59 H C 1.580 176.839 175.328 -0.116 0.000 1.050 59 H CA 0.229 56.212 56.048 -0.108 0.000 1.168 59 H CB -0.017 29.649 29.762 -0.160 0.000 1.422 59 H HN 0.358 nan 8.280 nan 0.000 0.562 60 I N -3.179 117.366 120.570 -0.043 0.000 4.082 60 I HA 0.298 4.468 4.170 0.001 0.000 0.337 60 I C 0.696 176.774 176.117 -0.066 0.000 1.352 60 I CA -0.437 60.843 61.300 -0.033 0.000 1.097 60 I CB 0.014 37.995 38.000 -0.033 0.000 1.048 60 I HN -0.170 nan 8.210 nan 0.000 0.393 61 K N 2.966 123.312 120.400 -0.090 0.000 2.316 61 K HA 0.662 4.982 4.320 0.001 0.000 0.289 61 K C -0.802 175.753 176.600 -0.074 0.000 1.070 61 K CA -0.029 56.206 56.287 -0.087 0.000 0.928 61 K CB -0.141 32.300 32.500 -0.097 0.000 1.039 61 K HN 0.441 nan 8.250 nan 0.000 0.480 62 L N 0.858 122.042 121.223 -0.065 0.000 2.319 62 L HA 0.600 4.940 4.340 0.001 0.000 0.267 62 L C -0.101 176.729 176.870 -0.066 0.000 1.011 62 L CA -1.421 53.371 54.840 -0.081 0.000 0.818 62 L CB 2.362 44.364 42.059 -0.096 0.000 1.316 62 L HN 0.698 nan 8.230 nan 0.000 0.432 63 Q N 1.983 121.737 119.800 -0.077 0.000 2.339 63 Q HA 0.495 4.835 4.340 0.001 0.000 0.268 63 Q C -1.616 174.373 176.000 -0.018 0.000 1.027 63 Q CA -0.195 55.583 55.803 -0.041 0.000 0.759 63 Q CB 1.280 29.989 28.738 -0.048 0.000 1.244 63 Q HN 0.471 nan 8.270 nan 0.000 0.464 64 L N 3.040 124.273 121.223 0.016 0.000 2.350 64 L HA 0.576 4.916 4.340 0.001 0.000 0.275 64 L C -0.293 176.638 176.870 0.102 0.000 1.099 64 L CA -0.667 54.204 54.840 0.052 0.000 0.808 64 L CB 1.433 43.535 42.059 0.070 0.000 1.149 64 L HN 0.682 nan 8.230 nan 0.000 0.442 65 Q N 2.252 122.131 119.800 0.132 0.000 2.271 65 Q HA 0.557 4.897 4.340 0.001 0.000 0.268 65 Q C -1.157 174.938 176.000 0.157 0.000 1.021 65 Q CA -0.415 55.478 55.803 0.149 0.000 0.802 65 Q CB 2.079 30.912 28.738 0.159 0.000 1.282 65 Q HN 0.703 nan 8.270 nan 0.000 0.431 66 A N 2.900 125.793 122.820 0.122 0.000 2.409 66 A HA 0.398 4.718 4.320 0.001 0.000 0.262 66 A C 0.438 178.067 177.584 0.075 0.000 1.113 66 A CA -0.116 51.976 52.037 0.092 0.000 0.790 66 A CB 0.615 19.636 19.000 0.035 0.000 1.046 66 A HN 0.878 nan 8.150 nan 0.000 0.496 67 E N 0.959 121.190 120.200 0.051 0.000 2.307 67 E HA 0.096 4.447 4.350 0.001 0.000 0.195 67 E C 0.439 176.976 176.600 -0.105 0.000 0.975 67 E CA 1.279 57.653 56.400 -0.044 0.000 0.878 67 E CB 0.208 29.776 29.700 -0.221 0.000 0.845 67 E HN 0.870 nan 8.360 nan 0.000 0.488 68 E N -1.940 118.211 120.200 -0.082 0.000 2.432 68 E HA 0.232 4.582 4.350 0.001 0.000 0.279 68 E C -0.950 175.630 176.600 -0.034 0.000 1.099 68 E CA -0.982 55.374 56.400 -0.074 0.000 0.859 68 E CB 0.364 29.994 29.700 -0.115 0.000 1.402 68 E HN -0.095 nan 8.360 nan 0.000 0.451 69 R N 0.000 120.489 120.500 -0.020 0.000 2.523 69 R HA 0.110 4.450 4.340 0.001 0.000 0.281 69 R C 1.026 177.354 176.300 0.048 0.000 0.969 69 R CA 2.128 58.231 56.100 0.005 0.000 1.093 69 R CB -0.386 29.918 30.300 0.007 0.000 0.917 69 R HN 0.931 nan 8.270 nan 0.000 0.408 70 G N 2.342 111.180 108.800 0.062 0.000 2.205 70 G HA2 -0.292 3.669 3.960 0.001 0.000 0.269 70 G HA3 -0.292 3.669 3.960 0.001 0.000 0.269 70 G C -0.110 174.885 174.900 0.157 0.000 0.977 70 G CA 0.518 45.693 45.100 0.126 0.000 0.652 70 G HN 0.501 nan 8.290 nan 0.000 0.539 71 V N 0.723 120.680 119.914 0.072 0.000 2.495 71 V HA 0.781 4.901 4.120 0.001 0.000 0.298 71 V C 0.541 176.698 176.094 0.106 0.000 1.031 71 V CA -0.229 62.076 62.300 0.008 0.000 0.871 71 V CB 1.670 33.395 31.823 -0.164 0.000 0.988 71 V HN 1.128 nan 8.190 nan 0.000 0.432 72 V N 1.691 121.735 119.914 0.217 0.000 3.160 72 V HA 0.981 5.102 4.120 0.001 0.000 0.310 72 V C -0.310 175.993 176.094 0.348 0.000 1.181 72 V CA -0.584 61.881 62.300 0.276 0.000 1.047 72 V CB 2.269 34.243 31.823 0.251 0.000 1.068 72 V HN 0.945 nan 8.190 nan 0.000 0.441 73 S N 1.034 116.890 115.700 0.261 0.000 2.568 73 S HA 0.850 5.321 4.470 0.001 0.000 0.302 73 S C -0.787 173.891 174.600 0.129 0.000 1.082 73 S CA -0.736 57.557 58.200 0.155 0.000 1.009 73 S CB 1.507 64.785 63.200 0.130 0.000 1.069 73 S HN 0.878 nan 8.310 nan 0.000 0.500 74 I N 1.602 122.218 120.570 0.077 0.000 2.439 74 I HA 0.426 4.596 4.170 0.001 0.000 0.283 74 I C -0.360 175.700 176.117 -0.096 0.000 1.023 74 I CA -0.398 60.859 61.300 -0.072 0.000 1.100 74 I CB 1.763 39.607 38.000 -0.261 0.000 1.238 74 I HN 0.651 nan 8.210 nan 0.000 0.445 75 K N 4.861 125.160 120.400 -0.168 0.000 2.235 75 K HA 0.562 4.882 4.320 0.001 0.000 0.266 75 K C 0.142 176.589 176.600 -0.254 0.000 0.980 75 K CA -0.547 55.519 56.287 -0.369 0.000 0.849 75 K CB 1.641 33.768 32.500 -0.622 0.000 1.098 75 K HN 0.745 nan 8.250 nan 0.000 0.445 76 G N 2.955 111.620 108.800 -0.225 0.000 2.367 76 G HA2 0.100 4.061 3.960 0.001 0.000 0.280 76 G HA3 0.100 4.061 3.960 0.001 0.000 0.280 76 G C 0.994 175.815 174.900 -0.131 0.000 1.175 76 G CA -0.578 44.442 45.100 -0.133 0.000 1.001 76 G HN 0.517 nan 8.290 nan 0.000 0.437 77 V N 3.166 123.016 119.914 -0.106 0.000 2.231 77 V HA -0.276 3.844 4.120 0.001 0.000 0.248 77 V C 3.052 179.110 176.094 -0.059 0.000 1.054 77 V CA 2.757 65.001 62.300 -0.093 0.000 1.015 77 V CB -0.827 30.948 31.823 -0.079 0.000 0.638 77 V HN 0.808 nan 8.190 nan 0.000 0.444 78 S N 1.527 117.209 115.700 -0.031 0.000 2.354 78 S HA -0.219 4.251 4.470 0.001 0.000 0.219 78 S C 2.197 176.849 174.600 0.085 0.000 1.035 78 S CA 1.378 59.590 58.200 0.020 0.000 1.037 78 S CB -1.069 62.108 63.200 -0.039 0.000 0.956 78 S HN 0.668 nan 8.310 nan 0.000 0.428 79 A N 2.108 125.010 122.820 0.136 0.000 2.084 79 A HA -0.146 4.174 4.320 0.001 0.000 0.221 79 A C 1.317 178.897 177.584 -0.008 0.000 1.161 79 A CA 1.652 53.722 52.037 0.055 0.000 0.653 79 A CB -1.333 17.673 19.000 0.009 0.000 0.802 79 A HN 0.721 nan 8.150 nan 0.000 0.457 80 N N -1.699 116.970 118.700 -0.051 0.000 2.721 80 N HA -0.189 4.551 4.740 0.001 0.000 0.249 80 N C -0.243 175.195 175.510 -0.121 0.000 1.072 80 N CA 1.342 54.336 53.050 -0.094 0.000 0.710 80 N CB -1.107 37.361 38.487 -0.030 0.000 0.993 80 N HN 0.727 nan 8.380 nan 0.000 0.547 81 R N -0.337 120.063 120.500 -0.166 0.000 2.854 81 R HA 0.441 4.781 4.340 0.001 0.000 0.271 81 R C -0.970 175.175 176.300 -0.259 0.000 0.994 81 R CA -0.712 55.323 56.100 -0.108 0.000 0.945 81 R CB 0.959 31.248 30.300 -0.018 0.000 1.194 81 R HN 0.090 nan 8.270 nan 0.000 0.476 82 Y N 0.960 121.236 120.300 -0.041 0.000 2.342 82 Y HA 0.266 4.816 4.550 -0.000 0.000 0.334 82 Y C 0.219 176.092 175.900 -0.046 0.000 1.067 82 Y CA -0.840 57.222 58.100 -0.062 0.000 1.128 82 Y CB 1.076 39.473 38.460 -0.105 0.000 1.200 82 Y HN 0.353 nan 8.280 nan 0.000 0.464 83 L N 3.313 124.579 121.223 0.072 0.000 2.490 83 L HA 0.488 4.828 4.340 0.001 0.000 0.274 83 L C -0.189 176.807 176.870 0.210 0.000 1.201 83 L CA 0.445 55.317 54.840 0.053 0.000 0.869 83 L CB -0.120 41.875 42.059 -0.108 0.000 1.123 83 L HN 0.756 nan 8.230 nan 0.000 0.484 84 A N 6.431 129.367 122.820 0.193 0.000 2.549 84 A HA 0.644 4.964 4.320 0.001 0.000 0.297 84 A C -1.108 176.606 177.584 0.216 0.000 1.061 84 A CA -0.650 51.511 52.037 0.206 0.000 0.690 84 A CB 1.338 20.373 19.000 0.058 0.000 1.287 84 A HN 0.748 nan 8.150 nan 0.000 0.402 85 M N 2.259 122.002 119.600 0.240 0.000 2.078 85 M HA 0.567 5.047 4.480 0.001 0.000 0.320 85 M C 0.145 176.654 176.300 0.348 0.000 0.969 85 M CA -0.433 55.040 55.300 0.288 0.000 0.929 85 M CB 0.885 33.758 32.600 0.455 0.000 1.504 85 M HN 0.968 nan 8.290 nan 0.000 0.419 86 K N 2.332 122.903 120.400 0.285 0.000 2.120 86 K HA 0.503 4.824 4.320 0.001 0.000 0.245 86 K C 0.954 177.761 176.600 0.345 0.000 1.024 86 K CA 0.592 57.059 56.287 0.300 0.000 0.906 86 K CB -0.467 32.122 32.500 0.149 0.000 1.051 86 K HN 0.882 nan 8.250 nan 0.000 0.491 87 E N 1.025 121.314 120.200 0.148 0.000 2.136 87 E HA -0.307 4.043 4.350 0.001 0.000 0.202 87 E C 1.554 178.166 176.600 0.020 0.000 1.019 87 E CA 2.381 58.647 56.400 -0.224 0.000 0.819 87 E CB -0.993 28.654 29.700 -0.088 0.000 0.739 87 E HN 0.883 nan 8.360 nan 0.000 0.458 88 D N -2.072 118.389 120.400 0.102 0.000 2.312 88 D HA 0.195 4.836 4.640 0.001 0.000 0.211 88 D C 1.633 177.910 176.300 -0.038 0.000 0.964 88 D CA 1.497 55.543 54.000 0.077 0.000 0.877 88 D CB -0.188 40.633 40.800 0.036 0.000 0.924 88 D HN 1.155 nan 8.370 nan 0.000 0.515 89 G N -1.054 107.806 108.800 0.099 0.000 2.184 89 G HA2 -0.160 3.800 3.960 0.001 0.000 0.206 89 G HA3 -0.160 3.800 3.960 0.001 0.000 0.206 89 G C 0.664 175.544 174.900 -0.033 0.000 0.995 89 G CA 0.301 45.322 45.100 -0.130 0.000 0.651 89 G HN 0.759 nan 8.290 nan 0.000 0.511 90 R N 0.174 120.675 120.500 0.002 0.000 2.594 90 R HA 0.788 5.128 4.340 0.001 0.000 0.272 90 R C 0.211 176.344 176.300 -0.278 0.000 1.074 90 R CA 0.454 56.494 56.100 -0.101 0.000 1.105 90 R CB 0.226 30.550 30.300 0.040 0.000 1.008 90 R HN 0.675 nan 8.270 nan 0.000 0.472 91 L N 2.541 123.263 121.223 -0.836 0.000 2.317 91 L HA 0.760 5.101 4.340 0.001 0.000 0.281 91 L C -0.669 176.002 176.870 -0.332 0.000 1.024 91 L CA -0.964 53.549 54.840 -0.545 0.000 0.810 91 L CB 1.440 43.118 42.059 -0.634 0.000 1.240 91 L HN 0.861 nan 8.230 nan 0.000 0.427 92 L N 1.791 122.951 121.223 -0.104 0.000 2.630 92 L HA 0.979 5.319 4.340 0.001 0.000 0.258 92 L C -1.020 175.858 176.870 0.014 0.000 1.072 92 L CA -0.745 54.085 54.840 -0.018 0.000 0.885 92 L CB 1.865 43.932 42.059 0.012 0.000 1.502 92 L HN 0.452 nan 8.230 nan 0.000 0.406 93 A N 0.678 123.515 122.820 0.029 0.000 2.291 93 A HA 0.807 5.128 4.320 0.001 0.000 0.311 93 A C -0.235 177.379 177.584 0.049 0.000 1.224 93 A CA 0.059 52.117 52.037 0.034 0.000 0.821 93 A CB 0.675 19.683 19.000 0.012 0.000 1.172 93 A HN 1.086 nan 8.150 nan 0.000 0.494 94 S N 1.847 117.591 115.700 0.074 0.000 2.578 94 S HA 0.618 5.088 4.470 0.001 0.000 0.283 94 S C 1.097 175.774 174.600 0.128 0.000 1.195 94 S CA 0.103 58.349 58.200 0.076 0.000 1.050 94 S CB 1.589 64.819 63.200 0.050 0.000 1.012 94 S HN 1.164 nan 8.310 nan 0.000 0.511 95 K N 1.519 121.977 120.400 0.096 0.000 2.148 95 K HA 0.118 4.438 4.320 0.001 0.000 0.204 95 K C 1.171 177.867 176.600 0.159 0.000 1.050 95 K CA 1.425 57.782 56.287 0.117 0.000 0.942 95 K CB -1.049 31.491 32.500 0.068 0.000 0.724 95 K HN 1.132 nan 8.250 nan 0.000 0.446 96 S N -0.220 115.529 115.700 0.080 0.000 2.454 96 S HA 0.559 5.030 4.470 0.001 0.000 0.306 96 S C -0.150 174.377 174.600 -0.121 0.000 1.100 96 S CA -0.769 57.428 58.200 -0.004 0.000 1.087 96 S CB 1.618 64.810 63.200 -0.014 0.000 1.019 96 S HN 0.141 nan 8.310 nan 0.000 0.480 97 V N 4.039 123.748 119.914 -0.341 0.000 2.540 97 V HA 0.331 4.451 4.120 0.001 0.000 0.297 97 V C 1.151 177.104 176.094 -0.236 0.000 1.024 97 V CA 0.642 62.646 62.300 -0.494 0.000 1.105 97 V CB -0.212 31.213 31.823 -0.665 0.000 0.938 97 V HN 1.156 nan 8.190 nan 0.000 0.482 98 T N 0.479 114.901 114.554 -0.221 0.000 2.773 98 T HA 0.343 4.693 4.350 0.001 0.000 0.278 98 T C 0.645 175.305 174.700 -0.066 0.000 1.011 98 T CA -0.140 61.898 62.100 -0.103 0.000 1.014 98 T CB 1.681 70.499 68.868 -0.083 0.000 1.293 98 T HN 0.615 nan 8.240 nan 0.000 0.554 99 D N -0.697 119.696 120.400 -0.012 0.000 2.363 99 D HA -0.025 4.615 4.640 0.001 0.000 0.226 99 D C 0.801 177.030 176.300 -0.117 0.000 1.020 99 D CA 0.350 54.375 54.000 0.041 0.000 0.892 99 D CB -0.127 40.654 40.800 -0.032 0.000 0.900 99 D HN 0.810 nan 8.370 nan 0.000 0.531 100 E N -0.737 119.331 120.200 -0.220 0.000 2.465 100 E HA 0.137 4.487 4.350 0.001 0.000 0.195 100 E C 0.396 176.726 176.600 -0.451 0.000 1.028 100 E CA -0.216 55.982 56.400 -0.336 0.000 0.899 100 E CB 0.401 29.999 29.700 -0.170 0.000 1.032 100 E HN 0.226 nan 8.360 nan 0.000 0.468 101 C N 0.846 119.799 119.300 -0.578 0.000 2.688 101 C HA 0.310 4.770 4.460 0.001 0.000 0.297 101 C C -0.145 174.228 174.990 -1.028 0.000 1.308 101 C CA -0.478 58.141 59.018 -0.665 0.000 1.726 101 C CB -1.338 26.010 27.740 -0.654 0.000 1.982 101 C HN 0.157 nan 8.230 nan 0.000 0.604 102 F N 0.344 119.882 119.950 -0.687 0.000 2.495 102 F HA 0.678 5.205 4.527 -0.000 0.000 0.327 102 F C -0.244 175.005 175.800 -0.920 0.000 1.103 102 F CA -1.076 56.588 58.000 -0.560 0.000 0.949 102 F CB 0.834 39.586 39.000 -0.414 0.000 1.142 102 F HN -0.034 nan 8.300 nan 0.000 0.457 103 F N 1.696 121.663 119.950 0.028 0.000 2.578 103 F HA 0.508 5.035 4.527 0.000 0.000 0.311 103 F C -0.810 175.005 175.800 0.024 0.000 1.094 103 F CA -1.194 56.823 58.000 0.028 0.000 0.923 103 F CB 1.410 40.519 39.000 0.181 0.000 1.230 103 F HN 0.164 nan 8.300 nan 0.000 0.450 104 F N 1.530 121.645 119.950 0.276 0.000 2.472 104 F HA 0.193 4.721 4.527 0.001 0.000 0.364 104 F C 0.600 176.498 175.800 0.164 0.000 1.090 104 F CA -0.178 57.924 58.000 0.170 0.000 1.188 104 F CB 0.535 39.588 39.000 0.089 0.000 1.105 104 F HN 0.429 nan 8.300 nan 0.000 0.536 105 E N 4.379 124.746 120.200 0.277 0.000 2.197 105 E HA 0.414 4.765 4.350 0.001 0.000 0.281 105 E C -0.819 175.799 176.600 0.030 0.000 0.995 105 E CA -0.903 55.523 56.400 0.043 0.000 0.808 105 E CB 1.016 30.810 29.700 0.157 0.000 1.093 105 E HN 0.615 nan 8.360 nan 0.000 0.394 106 R N 4.056 124.512 120.500 -0.074 0.000 2.575 106 R HA 0.294 4.634 4.340 0.001 0.000 0.293 106 R C -1.716 174.573 176.300 -0.018 0.000 0.983 106 R CA -0.761 55.339 56.100 0.001 0.000 0.887 106 R CB 1.011 31.343 30.300 0.053 0.000 1.184 106 R HN 0.430 nan 8.270 nan 0.000 0.445 107 L N 4.465 125.699 121.223 0.018 0.000 2.288 107 L HA 0.381 4.721 4.340 0.001 0.000 0.283 107 L C -0.465 176.432 176.870 0.045 0.000 1.072 107 L CA 0.036 54.897 54.840 0.036 0.000 0.862 107 L CB 0.478 42.559 42.059 0.037 0.000 1.245 107 L HN 0.638 nan 8.230 nan 0.000 0.432 108 E N 1.898 122.135 120.200 0.063 0.000 2.410 108 E HA 0.043 4.393 4.350 0.001 0.000 0.255 108 E C 1.239 177.876 176.600 0.062 0.000 1.194 108 E CA 0.629 57.066 56.400 0.063 0.000 0.955 108 E CB 0.502 30.245 29.700 0.072 0.000 0.988 108 E HN 0.718 nan 8.360 nan 0.000 0.461 109 S N 0.881 116.612 115.700 0.052 0.000 2.440 109 S HA -0.207 4.263 4.470 0.001 0.000 0.238 109 S C 1.054 175.689 174.600 0.058 0.000 1.010 109 S CA 1.317 59.544 58.200 0.045 0.000 0.972 109 S CB -0.331 62.890 63.200 0.036 0.000 0.774 109 S HN 0.546 nan 8.310 nan 0.000 0.501 110 N N 1.567 120.321 118.700 0.091 0.000 2.398 110 N HA 0.018 4.758 4.740 0.001 0.000 0.188 110 N C -0.139 175.446 175.510 0.124 0.000 1.122 110 N CA 0.297 53.427 53.050 0.135 0.000 0.866 110 N CB -0.922 37.687 38.487 0.204 0.000 0.970 110 N HN 0.310 nan 8.380 nan 0.000 0.462 111 N N -1.100 117.639 118.700 0.066 0.000 2.818 111 N HA -0.201 4.539 4.740 0.001 0.000 0.250 111 N C -1.408 174.036 175.510 -0.110 0.000 1.108 111 N CA 0.663 53.697 53.050 -0.027 0.000 0.745 111 N CB -1.715 36.716 38.487 -0.094 0.000 1.104 111 N HN 0.455 nan 8.380 nan 0.000 0.557 112 Y N 0.190 120.523 120.300 0.055 0.000 2.587 112 Y HA 0.512 5.062 4.550 0.000 0.000 0.337 112 Y C 0.863 176.808 175.900 0.074 0.000 1.065 112 Y CA -0.761 57.389 58.100 0.084 0.000 1.126 112 Y CB 1.100 39.600 38.460 0.066 0.000 1.279 112 Y HN -0.116 nan 8.280 nan 0.000 0.489 113 N N -0.002 118.876 118.700 0.297 0.000 2.466 113 N HA 0.520 5.260 4.740 0.001 0.000 0.294 113 N C -0.997 174.557 175.510 0.073 0.000 1.129 113 N CA -0.577 52.537 53.050 0.106 0.000 0.931 113 N CB 1.550 40.083 38.487 0.077 0.000 1.193 113 N HN 0.608 nan 8.380 nan 0.000 0.500 114 T N -1.861 112.593 114.554 -0.165 0.000 2.893 114 T HA 0.587 4.937 4.350 0.001 0.000 0.291 114 T C -1.259 173.262 174.700 -0.298 0.000 1.028 114 T CA -0.626 61.460 62.100 -0.023 0.000 0.995 114 T CB 0.759 69.669 68.868 0.070 0.000 1.051 114 T HN 0.283 nan 8.240 nan 0.000 0.470 115 Y N 0.593 121.114 120.300 0.369 0.000 2.426 115 Y HA 0.538 5.088 4.550 0.001 0.000 0.325 115 Y C 0.474 176.639 175.900 0.442 0.000 0.989 115 Y CA -0.984 57.289 58.100 0.289 0.000 1.284 115 Y CB 1.507 39.931 38.460 -0.061 0.000 1.104 115 Y HN 0.602 nan 8.280 nan 0.000 0.481 116 R N 1.949 122.761 120.500 0.520 0.000 2.265 116 R HA 0.409 4.749 4.340 0.001 0.000 0.319 116 R C 0.159 176.722 176.300 0.438 0.000 1.006 116 R CA -0.407 55.863 56.100 0.284 0.000 0.880 116 R CB 0.956 31.258 30.300 0.003 0.000 1.077 116 R HN 0.650 nan 8.270 nan 0.000 0.454 117 S N 2.691 118.614 115.700 0.372 0.000 2.563 117 S HA -0.055 4.415 4.470 0.001 0.000 0.294 117 S C 1.186 175.757 174.600 -0.048 0.000 1.279 117 S CA 0.107 58.355 58.200 0.081 0.000 1.069 117 S CB 0.725 63.962 63.200 0.060 0.000 0.828 117 S HN 0.802 nan 8.310 nan 0.000 0.497 118 R N 3.471 123.771 120.500 -0.333 0.000 2.153 118 R HA 0.072 4.413 4.340 0.001 0.000 0.218 118 R C 2.004 178.157 176.300 -0.245 0.000 1.072 118 R CA 0.881 56.771 56.100 -0.351 0.000 0.990 118 R CB -0.069 29.835 30.300 -0.659 0.000 0.889 118 R HN 0.660 nan 8.270 nan 0.000 0.452 119 K N -0.405 119.729 120.400 -0.443 0.000 2.005 119 K HA -0.062 4.258 4.320 0.001 0.000 0.206 119 K C -0.120 176.181 176.600 -0.498 0.000 1.044 119 K CA 0.943 56.885 56.287 -0.576 0.000 0.942 119 K CB 0.126 32.017 32.500 -1.014 0.000 0.727 119 K HN 0.082 nan 8.250 nan 0.000 0.439 120 Y N 1.536 121.693 120.300 -0.238 0.000 2.880 120 Y HA 0.087 4.637 4.550 0.001 0.000 0.329 120 Y C 1.020 176.711 175.900 -0.347 0.000 1.156 120 Y CA -0.899 56.921 58.100 -0.467 0.000 1.348 120 Y CB -0.235 37.757 38.460 -0.780 0.000 1.280 120 Y HN 0.124 nan 8.280 nan 0.000 0.516 121 T N -3.618 110.863 114.554 -0.123 0.000 3.118 121 T HA -0.120 4.231 4.350 0.001 0.000 0.269 121 T C 1.170 175.808 174.700 -0.103 0.000 1.166 121 T CA 1.428 63.497 62.100 -0.052 0.000 1.073 121 T CB -0.110 68.749 68.868 -0.014 0.000 0.884 121 T HN 0.396 nan 8.240 nan 0.000 0.550 122 S N -0.775 114.839 115.700 -0.144 0.000 2.603 122 S HA 0.272 4.742 4.470 0.001 0.000 0.232 122 S C -0.452 174.298 174.600 0.251 0.000 1.016 122 S CA -0.832 57.370 58.200 0.005 0.000 0.976 122 S CB 0.180 63.432 63.200 0.087 0.000 0.921 122 S HN 0.545 nan 8.310 nan 0.000 0.516 123 W N 1.506 122.789 121.300 -0.029 0.000 2.417 123 W HA 0.584 5.244 4.660 0.000 0.000 0.317 123 W C -0.528 175.984 176.519 -0.011 0.000 1.121 123 W CA -1.892 55.484 57.345 0.053 0.000 1.208 123 W CB -0.303 29.256 29.460 0.166 0.000 1.253 123 W HN 0.050 nan 8.180 nan 0.000 0.533 124 Y N 0.290 120.842 120.300 0.420 0.000 2.487 124 Y HA 0.444 4.994 4.550 0.000 0.000 0.337 124 Y C 0.389 176.471 175.900 0.302 0.000 1.076 124 Y CA -1.244 57.064 58.100 0.347 0.000 1.115 124 Y CB 1.181 39.803 38.460 0.270 0.000 1.235 124 Y HN -0.072 nan 8.280 nan 0.000 0.468 125 V N 2.800 122.987 119.914 0.455 0.000 2.555 125 V HA 0.603 4.723 4.120 0.001 0.000 0.286 125 V C 0.121 176.481 176.094 0.443 0.000 1.044 125 V CA 0.137 62.590 62.300 0.255 0.000 1.026 125 V CB 0.286 32.048 31.823 -0.101 0.000 0.981 125 V HN 0.872 nan 8.190 nan 0.000 0.480 126 A N 5.532 128.571 122.820 0.365 0.000 2.581 126 A HA 0.906 5.226 4.320 0.001 0.000 0.290 126 A C -1.598 176.120 177.584 0.223 0.000 1.119 126 A CA -0.645 51.582 52.037 0.317 0.000 0.670 126 A CB 1.474 20.587 19.000 0.188 0.000 1.280 126 A HN 0.640 nan 8.150 nan 0.000 0.425 127 L N 0.333 121.590 121.223 0.058 0.000 2.408 127 L HA 0.698 5.038 4.340 0.001 0.000 0.268 127 L C 0.555 177.360 176.870 -0.108 0.000 0.986 127 L CA -0.903 53.923 54.840 -0.023 0.000 0.820 127 L CB 1.789 43.800 42.059 -0.079 0.000 1.303 127 L HN 1.027 nan 8.230 nan 0.000 0.411 128 K N 0.437 120.749 120.400 -0.148 0.000 2.219 128 K HA 0.536 4.856 4.320 0.001 0.000 0.258 128 K C 1.092 177.584 176.600 -0.181 0.000 1.008 128 K CA 0.489 56.688 56.287 -0.147 0.000 0.928 128 K CB 0.125 32.530 32.500 -0.159 0.000 0.983 128 K HN 0.777 nan 8.250 nan 0.000 0.484 129 R N 0.541 120.996 120.500 -0.075 0.000 2.293 129 R HA -0.101 4.239 4.340 0.001 0.000 0.219 129 R C 2.373 178.707 176.300 0.057 0.000 1.091 129 R CA 2.441 58.571 56.100 0.050 0.000 1.004 129 R CB -1.429 28.894 30.300 0.038 0.000 0.865 129 R HN 1.060 nan 8.270 nan 0.000 0.469 130 T N -4.990 109.485 114.554 -0.131 0.000 3.067 130 T HA 0.340 4.691 4.350 0.001 0.000 0.261 130 T C 1.789 176.245 174.700 -0.406 0.000 1.110 130 T CA 1.106 63.124 62.100 -0.138 0.000 1.113 130 T CB 0.432 69.225 68.868 -0.125 0.000 0.917 130 T HN 1.338 nan 8.240 nan 0.000 0.499 131 G N 0.333 108.559 108.800 -0.956 0.000 2.201 131 G HA2 -0.152 3.809 3.960 0.001 0.000 0.212 131 G HA3 -0.152 3.809 3.960 0.001 0.000 0.212 131 G C -0.117 174.438 174.900 -0.575 0.000 0.994 131 G CA -0.385 43.914 45.100 -1.335 0.000 0.644 131 G HN 0.566 nan 8.290 nan 0.000 0.508 132 Q N 0.172 119.731 119.800 -0.402 0.000 2.214 132 Q HA 0.567 4.908 4.340 0.001 0.000 0.251 132 Q C 0.501 176.354 176.000 -0.245 0.000 0.936 132 Q CA -0.828 54.795 55.803 -0.300 0.000 0.894 132 Q CB 0.838 29.378 28.738 -0.331 0.000 1.252 132 Q HN 0.658 nan 8.270 nan 0.000 0.448 133 Y N -1.497 118.753 120.300 -0.084 0.000 2.335 133 Y HA 0.474 5.025 4.550 0.001 0.000 0.348 133 Y C 0.090 175.962 175.900 -0.047 0.000 1.280 133 Y CA -0.809 57.265 58.100 -0.043 0.000 1.504 133 Y CB -0.088 38.374 38.460 0.003 0.000 1.366 133 Y HN 0.447 nan 8.280 nan 0.000 0.621 134 K N 3.264 123.844 120.400 0.300 0.000 2.323 134 K HA 0.557 4.878 4.320 0.001 0.000 0.259 134 K C -0.770 175.968 176.600 0.230 0.000 0.947 134 K CA -0.883 55.504 56.287 0.167 0.000 0.819 134 K CB 0.607 33.145 32.500 0.062 0.000 1.109 134 K HN 0.888 nan 8.250 nan 0.000 0.429 135 L N 2.578 123.893 121.223 0.153 0.000 2.615 135 L HA -0.002 4.339 4.340 0.001 0.000 0.284 135 L C 2.093 178.869 176.870 -0.157 0.000 1.237 135 L CA 0.408 55.254 54.840 0.009 0.000 0.905 135 L CB 0.521 42.524 42.059 -0.094 0.000 1.149 135 L HN 1.069 nan 8.230 nan 0.000 0.499 136 G N 1.493 110.148 108.800 -0.243 0.000 2.469 136 G HA2 -0.308 3.652 3.960 0.001 0.000 0.220 136 G HA3 -0.308 3.652 3.960 0.001 0.000 0.220 136 G C 1.561 175.894 174.900 -0.945 0.000 1.136 136 G CA 0.954 45.887 45.100 -0.279 0.000 0.759 136 G HN 0.775 nan 8.290 nan 0.000 0.562 137 S N 0.067 114.839 115.700 -1.546 0.000 2.469 137 S HA 0.003 4.473 4.470 0.001 0.000 0.238 137 S C 1.690 176.042 174.600 -0.412 0.000 0.998 137 S CA 1.227 58.694 58.200 -1.221 0.000 0.957 137 S CB -0.052 62.617 63.200 -0.885 0.000 0.764 137 S HN 0.484 nan 8.310 nan 0.000 0.514 138 K N 1.852 122.083 120.400 -0.282 0.000 2.399 138 K HA 0.140 4.460 4.320 0.001 0.000 0.204 138 K C 0.368 176.956 176.600 -0.020 0.000 1.023 138 K CA 0.191 56.415 56.287 -0.104 0.000 1.127 138 K CB 0.729 33.178 32.500 -0.084 0.000 0.856 138 K HN 0.589 nan 8.250 nan 0.000 0.514 139 T N -1.958 112.613 114.554 0.028 0.000 2.943 139 T HA 0.711 5.061 4.350 0.001 0.000 0.284 139 T C 0.308 175.149 174.700 0.234 0.000 1.015 139 T CA -0.796 61.392 62.100 0.147 0.000 1.042 139 T CB 2.137 71.171 68.868 0.276 0.000 1.055 139 T HN 0.106 nan 8.240 nan 0.000 0.500 140 G N 0.857 109.774 108.800 0.195 0.000 2.704 140 G HA2 0.584 4.545 3.960 0.001 0.000 0.293 140 G HA3 0.584 4.545 3.960 0.001 0.000 0.293 140 G C -2.318 172.597 174.900 0.026 0.000 1.421 140 G CA -1.453 43.769 45.100 0.202 0.000 0.870 140 G HN 0.445 nan 8.290 nan 0.000 0.492 141 P HA -0.128 nan 4.420 nan 0.000 0.216 141 P C 1.753 178.981 177.300 -0.119 0.000 1.150 141 P CA 1.874 64.913 63.100 -0.101 0.000 0.843 141 P CB 0.152 31.903 31.700 0.085 0.000 0.787 142 G N -0.877 107.893 108.800 -0.051 0.000 2.572 142 G HA2 -0.104 3.856 3.960 0.001 0.000 0.216 142 G HA3 -0.104 3.856 3.960 0.001 0.000 0.216 142 G C 0.922 175.774 174.900 -0.081 0.000 1.133 142 G CA -0.058 45.010 45.100 -0.054 0.000 0.791 142 G HN 0.343 nan 8.290 nan 0.000 0.538 143 Q N -0.564 119.180 119.800 -0.093 0.000 2.540 143 Q HA 0.164 4.504 4.340 0.001 0.000 0.256 143 Q C 1.161 177.074 176.000 -0.145 0.000 1.084 143 Q CA 0.266 56.009 55.803 -0.099 0.000 0.956 143 Q CB 0.702 29.394 28.738 -0.077 0.000 1.303 143 Q HN 0.278 nan 8.270 nan 0.000 0.509 144 K N 0.276 120.589 120.400 -0.145 0.000 2.354 144 K HA 0.125 4.445 4.320 0.001 0.000 0.194 144 K C 1.296 177.757 176.600 -0.231 0.000 1.038 144 K CA 0.667 56.834 56.287 -0.199 0.000 1.052 144 K CB 0.257 32.656 32.500 -0.169 0.000 0.861 144 K HN 0.630 nan 8.250 nan 0.000 0.535 145 A N 1.470 124.187 122.820 -0.172 0.000 2.067 145 A HA 0.009 4.329 4.320 0.001 0.000 0.217 145 A C 1.806 179.276 177.584 -0.191 0.000 1.156 145 A CA 0.722 52.658 52.037 -0.168 0.000 0.683 145 A CB -0.522 18.430 19.000 -0.080 0.000 0.808 145 A HN 0.513 nan 8.150 nan 0.000 0.455 146 I N -3.371 117.105 120.570 -0.157 0.000 3.883 146 I HA 0.331 4.501 4.170 0.001 0.000 0.326 146 I C -0.249 175.831 176.117 -0.062 0.000 1.283 146 I CA -0.153 61.123 61.300 -0.039 0.000 1.161 146 I CB 0.005 37.913 38.000 -0.154 0.000 1.012 146 I HN -0.050 nan 8.210 nan 0.000 0.421 147 L N 2.156 123.202 121.223 -0.297 0.000 2.260 147 L HA 0.457 4.798 4.340 0.001 0.000 0.289 147 L C -1.025 175.663 176.870 -0.303 0.000 1.057 147 L CA -0.211 54.482 54.840 -0.245 0.000 0.811 147 L CB 0.671 42.429 42.059 -0.500 0.000 1.184 147 L HN 0.031 nan 8.230 nan 0.000 0.429 148 F N 3.776 123.857 119.950 0.219 0.000 2.532 148 F HA 0.502 5.030 4.527 0.001 0.000 0.321 148 F C -0.288 175.789 175.800 0.462 0.000 1.089 148 F CA -0.772 57.425 58.000 0.330 0.000 0.926 148 F CB 1.946 41.160 39.000 0.356 0.000 1.168 148 F HN 0.173 nan 8.300 nan 0.000 0.459 149 L N 6.391 128.011 121.223 0.660 0.000 2.319 149 L HA 0.599 4.940 4.340 0.001 0.000 0.281 149 L C -2.487 174.614 176.870 0.386 0.000 1.005 149 L CA -2.470 52.629 54.840 0.432 0.000 0.828 149 L CB 1.218 43.476 42.059 0.331 0.000 1.227 149 L HN 0.217 nan 8.230 nan 0.000 0.415 150 P HA 0.243 nan 4.420 nan 0.000 0.276 150 P C -1.121 176.292 177.300 0.189 0.000 1.230 150 P CA -0.133 63.117 63.100 0.249 0.000 0.776 150 P CB 1.025 32.851 31.700 0.210 0.000 0.888 151 M N 0.916 120.631 119.600 0.191 0.000 2.619 151 M HA 0.294 4.775 4.480 0.001 0.000 0.297 151 M C 0.552 176.905 176.300 0.088 0.000 1.229 151 M CA -0.919 54.464 55.300 0.139 0.000 0.860 151 M CB 2.412 35.129 32.600 0.193 0.000 1.741 151 M HN 0.256 nan 8.290 nan 0.000 0.462 152 S N 0.862 116.594 115.700 0.053 0.000 2.579 152 S HA 0.402 4.873 4.470 0.001 0.000 0.275 152 S C 0.445 175.039 174.600 -0.010 0.000 1.345 152 S CA -0.168 58.045 58.200 0.023 0.000 1.031 152 S CB 0.846 64.056 63.200 0.017 0.000 0.892 152 S HN 0.742 nan 8.310 nan 0.000 0.529 153 A N 3.009 125.813 122.820 -0.026 0.000 3.105 153 A HA 0.598 4.918 4.320 0.001 0.000 0.272 153 A C 0.875 178.422 177.584 -0.060 0.000 1.466 153 A CA 0.533 52.534 52.037 -0.060 0.000 1.101 153 A CB -1.952 17.014 19.000 -0.057 0.000 1.065 153 A HN 1.942 nan 8.150 nan 0.000 0.643 154 K N 0.000 120.369 120.400 -0.051 0.000 2.780 154 K HA 0.000 4.320 4.320 0.001 0.000 0.191 154 K CA 0.000 56.261 56.287 -0.043 0.000 0.838 154 K CB 0.000 32.466 32.500 -0.057 0.000 1.064 154 K HN 0.000 nan 8.250 nan 0.000 0.543