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 1oq1_1_C DATA FIRST_RESID 0 DATA SEQUENCE AXYKEGACLY RNPLRSKSDV KDWRXEGGGQ ISFDDHSLHL SHVQDEAHFV DATA SEQUENCE FWCPETFPDG IIVTWDFSPI EQPGLCXLFF AAAGIRGEDL FDPSLRKRTG DATA SEQUENCE TYPEYHSGDI NALHLSYFRR KYAEERAFRT CNLRKSRGFH LAAXGADPLP DATA SEQUENCE SPDDADSPYR XKLIKDKGYV HFSINGLPIL EWXDDGSTYG PVLTKGKIGF DATA SEQUENCE RQXAPXKAVY RDFAVHQAVR 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 0 A HA 0.000 nan 4.320 nan 0.000 0.244 0 A C 0.000 177.539 177.584 -0.076 0.000 1.274 0 A CA 0.000 52.015 52.037 -0.037 0.000 0.836 0 A CB 0.000 18.988 19.000 -0.020 0.000 0.831 3 K N 0.062 120.564 120.400 0.169 0.000 2.551 3 K HA 0.591 4.911 4.320 0.000 0.000 0.269 3 K C -1.609 175.040 176.600 0.082 0.000 0.949 3 K CA -1.143 55.192 56.287 0.080 0.000 0.849 3 K CB 2.561 35.082 32.500 0.035 0.000 1.411 3 K HN 0.552 nan 8.250 nan 0.000 0.432 4 E N 0.793 121.004 120.200 0.019 0.000 2.373 4 E HA 0.162 4.512 4.350 0.000 0.000 0.267 4 E C 0.075 176.714 176.600 0.066 0.000 1.032 4 E CA -0.036 56.365 56.400 0.002 0.000 0.889 4 E CB 1.230 30.802 29.700 -0.213 0.000 0.984 4 E HN 0.718 nan 8.360 nan 0.000 0.425 5 G N 1.356 110.239 108.800 0.138 0.000 3.194 5 G HA2 0.506 4.466 3.960 0.000 0.000 0.160 5 G HA3 0.506 4.466 3.960 0.000 0.000 0.160 5 G C -0.483 174.536 174.900 0.198 0.000 1.267 5 G CA -0.145 45.039 45.100 0.140 0.000 0.962 5 G HN 0.628 nan 8.290 nan 0.000 0.612 6 A N -1.097 121.811 122.820 0.145 0.000 2.498 6 A HA 0.364 4.684 4.320 0.000 0.000 0.239 6 A C 0.481 178.108 177.584 0.072 0.000 1.068 6 A CA 0.105 52.209 52.037 0.112 0.000 0.766 6 A CB -0.180 18.865 19.000 0.075 0.000 1.003 6 A HN 1.071 nan 8.150 nan 0.000 0.497 7 C N 4.635 123.909 119.300 -0.045 0.000 2.322 7 C HA 0.471 4.931 4.460 0.000 0.000 0.343 7 C C 1.407 176.303 174.990 -0.158 0.000 1.190 7 C CA -0.577 58.210 59.018 -0.386 0.000 1.704 7 C CB -2.085 25.422 27.740 -0.387 0.000 2.293 7 C HN 0.786 nan 8.230 nan 0.000 0.523 8 L N 4.403 125.567 121.223 -0.098 0.000 2.270 8 L HA 0.208 4.548 4.340 0.000 0.000 0.210 8 L C 0.154 177.137 176.870 0.188 0.000 1.104 8 L CA 0.618 55.502 54.840 0.072 0.000 0.804 8 L CB -0.329 41.819 42.059 0.148 0.000 0.937 8 L HN 0.725 nan 8.230 nan 0.000 0.450 9 Y N -0.266 119.996 120.300 -0.064 0.000 2.521 9 Y HA 0.551 5.101 4.550 0.000 0.000 0.332 9 Y C -1.029 174.802 175.900 -0.115 0.000 1.121 9 Y CA -1.329 56.769 58.100 -0.004 0.000 1.037 9 Y CB 1.379 39.955 38.460 0.193 0.000 1.330 9 Y HN -0.118 nan 8.280 nan 0.000 0.452 10 R N 4.426 124.575 120.500 -0.585 0.000 2.548 10 R HA 0.492 4.832 4.340 0.000 0.000 0.280 10 R C -2.373 173.638 176.300 -0.480 0.000 1.061 10 R CA -0.527 55.334 56.100 -0.399 0.000 0.915 10 R CB 1.234 31.426 30.300 -0.180 0.000 1.210 10 R HN 0.682 nan 8.270 nan 0.000 0.442 11 N N 5.378 123.954 118.700 -0.207 0.000 2.533 11 N HA 0.255 4.995 4.740 0.000 0.000 0.289 11 N C -2.244 173.343 175.510 0.129 0.000 1.103 11 N CA -1.905 51.137 53.050 -0.013 0.000 0.877 11 N CB 2.265 40.891 38.487 0.232 0.000 1.419 11 N HN 0.406 nan 8.380 nan 0.000 0.517 12 P HA -0.022 nan 4.420 nan 0.000 0.222 12 P C 0.223 177.604 177.300 0.135 0.000 1.147 12 P CA 0.495 63.658 63.100 0.106 0.000 0.790 12 P CB 0.610 32.347 31.700 0.062 0.000 0.780 13 L N -1.638 119.651 121.223 0.111 0.000 3.601 13 L HA -0.194 4.146 4.340 0.000 0.000 0.469 13 L C 1.148 178.144 176.870 0.211 0.000 1.294 13 L CA -0.025 54.887 54.840 0.119 0.000 0.829 13 L CB -1.092 41.029 42.059 0.103 0.000 1.628 13 L HN 0.092 nan 8.230 nan 0.000 0.868 14 R N -0.654 119.931 120.500 0.141 0.000 2.279 14 R HA 0.265 4.605 4.340 0.000 0.000 0.195 14 R C 0.950 177.258 176.300 0.013 0.000 0.905 14 R CA 1.037 57.236 56.100 0.164 0.000 1.044 14 R CB 0.743 31.104 30.300 0.101 0.000 1.056 14 R HN 0.629 nan 8.270 nan 0.000 0.535 15 S N -1.206 114.314 115.700 -0.301 0.000 2.651 15 S HA 0.418 4.888 4.470 0.000 0.000 0.279 15 S C 0.489 174.417 174.600 -1.120 0.000 1.148 15 S CA -0.896 56.824 58.200 -0.800 0.000 0.837 15 S CB 2.601 65.593 63.200 -0.347 0.000 1.138 15 S HN -0.130 nan 8.310 nan 0.000 0.478 16 K N 0.994 120.685 120.400 -1.182 0.000 2.152 16 K HA -0.119 4.201 4.320 0.000 0.000 0.206 16 K C 2.276 178.741 176.600 -0.225 0.000 1.048 16 K CA 1.748 57.696 56.287 -0.565 0.000 0.933 16 K CB -0.430 31.912 32.500 -0.264 0.000 0.721 16 K HN 0.763 nan 8.250 nan 0.000 0.447 17 S N 1.216 116.791 115.700 -0.208 0.000 2.423 17 S HA -0.144 4.326 4.470 0.000 0.000 0.231 17 S C 1.461 176.026 174.600 -0.059 0.000 1.014 17 S CA 1.149 59.294 58.200 -0.092 0.000 0.965 17 S CB -0.140 63.016 63.200 -0.075 0.000 0.785 17 S HN 0.159 nan 8.310 nan 0.000 0.495 18 D N 1.623 121.960 120.400 -0.104 0.000 2.218 18 D HA -0.052 4.588 4.640 0.000 0.000 0.204 18 D C 1.606 177.835 176.300 -0.119 0.000 0.976 18 D CA 1.556 55.518 54.000 -0.064 0.000 0.853 18 D CB -0.015 40.743 40.800 -0.071 0.000 0.939 18 D HN 0.620 nan 8.370 nan 0.000 0.481 19 V N -1.595 118.208 119.914 -0.185 0.000 3.070 19 V HA 0.158 4.278 4.120 0.000 0.000 0.345 19 V C 1.697 177.824 176.094 0.055 0.000 1.403 19 V CA -0.356 61.714 62.300 -0.384 0.000 1.155 19 V CB 0.181 31.697 31.823 -0.511 0.000 1.140 19 V HN -0.027 nan 8.190 nan 0.000 0.505 20 K N 2.188 122.643 120.400 0.091 0.000 2.113 20 K HA -0.212 4.108 4.320 0.000 0.000 0.208 20 K C 1.233 177.933 176.600 0.167 0.000 1.047 20 K CA 2.344 58.701 56.287 0.116 0.000 0.928 20 K CB -0.446 32.098 32.500 0.073 0.000 0.716 20 K HN 0.637 nan 8.250 nan 0.000 0.446 21 D N -0.972 119.572 120.400 0.240 0.000 2.363 21 D HA -0.012 4.628 4.640 0.000 0.000 0.214 21 D C -0.406 176.027 176.300 0.221 0.000 1.093 21 D CA -0.370 53.745 54.000 0.192 0.000 0.837 21 D CB -0.178 40.709 40.800 0.145 0.000 0.948 21 D HN 0.149 nan 8.370 nan 0.000 0.507 22 W N 2.009 123.285 121.300 -0.040 0.000 2.184 22 W HA 0.417 5.077 4.660 0.000 0.000 0.338 22 W C 1.250 177.734 176.519 -0.059 0.000 1.257 22 W CA -0.589 56.655 57.345 -0.168 0.000 1.243 22 W CB 0.607 29.745 29.460 -0.537 0.000 1.122 22 W HN -0.218 nan 8.180 nan 0.000 0.585 26 G N 0.410 109.352 108.800 0.237 0.000 2.371 26 G HA2 0.141 4.101 3.960 0.000 0.000 0.663 26 G HA3 0.141 4.101 3.960 0.000 0.000 0.663 26 G C 0.166 175.156 174.900 0.149 0.000 1.311 26 G CA -0.475 44.769 45.100 0.240 0.000 0.985 26 G HN 0.582 nan 8.290 nan 0.000 0.566 27 G N 0.073 108.972 108.800 0.166 0.000 3.397 27 G HA2 0.583 4.544 3.960 0.000 0.000 0.248 27 G HA3 0.583 4.544 3.960 0.000 0.000 0.248 27 G C 0.832 175.741 174.900 0.015 0.000 1.284 27 G CA 1.184 46.335 45.100 0.084 0.000 1.570 27 G HN 1.420 nan 8.290 nan 0.000 0.587 28 G N -0.172 108.482 108.800 -0.243 0.000 2.448 28 G HA2 0.545 4.505 3.960 0.000 0.000 0.285 28 G HA3 0.545 4.505 3.960 0.000 0.000 0.285 28 G C -0.223 174.304 174.900 -0.620 0.000 1.176 28 G CA -0.622 44.001 45.100 -0.795 0.000 0.852 28 G HN 0.564 nan 8.290 nan 0.000 0.530 29 Q N 0.228 119.693 119.800 -0.558 0.000 2.323 29 Q HA 0.596 4.936 4.340 0.000 0.000 0.271 29 Q C -0.545 175.194 176.000 -0.435 0.000 1.048 29 Q CA -0.973 54.592 55.803 -0.397 0.000 0.792 29 Q CB 2.291 30.896 28.738 -0.222 0.000 1.280 29 Q HN 0.691 nan 8.270 nan 0.000 0.441 30 I N -0.868 119.450 120.570 -0.419 0.000 2.437 30 I HA 0.815 4.985 4.170 0.000 0.000 0.298 30 I C -0.592 175.306 176.117 -0.365 0.000 0.984 30 I CA -0.492 60.541 61.300 -0.445 0.000 1.214 30 I CB 1.951 39.693 38.000 -0.430 0.000 1.365 30 I HN 0.616 nan 8.210 nan 0.000 0.469 31 S N 3.971 119.358 115.700 -0.521 0.000 2.588 31 S HA 0.695 5.165 4.470 0.000 0.000 0.275 31 S C -1.022 173.158 174.600 -0.701 0.000 1.130 31 S CA -0.507 57.444 58.200 -0.416 0.000 0.855 31 S CB 1.425 64.450 63.200 -0.292 0.000 1.116 31 S HN 0.586 nan 8.310 nan 0.000 0.472 32 F N 1.457 121.332 119.950 -0.124 0.000 2.749 32 F HA 0.311 4.838 4.527 0.000 0.000 0.380 32 F C 0.161 175.839 175.800 -0.204 0.000 1.365 32 F CA -0.808 57.141 58.000 -0.085 0.000 1.186 32 F CB 0.493 39.450 39.000 -0.073 0.000 1.080 32 F HN 0.551 nan 8.300 nan 0.000 0.513 33 D N 0.585 120.821 120.400 -0.273 0.000 2.455 33 D HA 0.021 4.661 4.640 0.000 0.000 0.241 33 D C 0.650 176.897 176.300 -0.089 0.000 1.138 33 D CA 1.174 55.016 54.000 -0.264 0.000 0.877 33 D CB 0.537 41.099 40.800 -0.397 0.000 1.187 33 D HN 0.221 nan 8.370 nan 0.000 0.451 34 D N 2.297 122.640 120.400 -0.094 0.000 3.059 34 D HA -0.257 4.383 4.640 0.000 0.000 0.220 34 D C -0.493 175.913 176.300 0.178 0.000 1.169 34 D CA 1.123 55.158 54.000 0.057 0.000 0.902 34 D CB -1.283 39.581 40.800 0.107 0.000 1.116 34 D HN 0.676 nan 8.370 nan 0.000 0.417 35 H N -2.341 116.814 119.070 0.143 0.000 2.819 35 H HA -0.132 4.424 4.556 0.000 0.000 0.323 35 H C -0.500 174.958 175.328 0.217 0.000 1.243 35 H CA 1.277 57.425 56.048 0.167 0.000 1.163 35 H CB -1.917 27.894 29.762 0.082 0.000 1.493 35 H HN 0.133 nan 8.280 nan 0.000 0.434 36 S N 0.511 116.426 115.700 0.358 0.000 2.536 36 S HA 0.337 4.807 4.470 0.000 0.000 0.271 36 S C -0.180 174.575 174.600 0.259 0.000 1.134 36 S CA -0.934 57.432 58.200 0.277 0.000 0.897 36 S CB 2.673 65.950 63.200 0.129 0.000 1.094 36 S HN 0.287 nan 8.310 nan 0.000 0.473 37 L N 4.036 125.340 121.223 0.134 0.000 2.500 37 L HA 0.313 4.653 4.340 0.000 0.000 0.272 37 L C -0.983 175.790 176.870 -0.161 0.000 1.149 37 L CA 0.843 55.582 54.840 -0.169 0.000 0.897 37 L CB -0.668 41.368 42.059 -0.038 0.000 1.178 37 L HN 0.633 nan 8.230 nan 0.000 0.473 38 H N 5.307 124.152 119.070 -0.375 0.000 2.476 38 H HA 0.573 5.129 4.556 0.000 0.000 0.328 38 H C -0.775 174.426 175.328 -0.211 0.000 1.073 38 H CA -0.406 55.519 56.048 -0.204 0.000 1.229 38 H CB 1.253 30.889 29.762 -0.211 0.000 1.432 38 H HN 0.556 nan 8.280 nan 0.000 0.477 39 L N 3.123 124.378 121.223 0.053 0.000 2.333 39 L HA 0.539 4.879 4.340 0.000 0.000 0.280 39 L C -0.109 176.789 176.870 0.047 0.000 1.004 39 L CA -0.481 54.355 54.840 -0.007 0.000 0.820 39 L CB 1.233 43.387 42.059 0.158 0.000 1.247 39 L HN 0.736 nan 8.230 nan 0.000 0.416 40 S N 0.604 116.251 115.700 -0.089 0.000 2.840 40 S HA 0.700 5.170 4.470 0.000 0.000 0.307 40 S C -1.105 173.370 174.600 -0.208 0.000 1.180 40 S CA -0.999 57.203 58.200 0.003 0.000 0.846 40 S CB 1.874 65.102 63.200 0.046 0.000 1.233 40 S HN 0.553 nan 8.310 nan 0.000 0.548 41 H N -0.259 118.870 119.070 0.098 0.000 2.637 41 H HA 0.519 5.075 4.556 0.000 0.000 0.363 41 H C 1.025 176.369 175.328 0.027 0.000 1.131 41 H CA -0.452 55.654 56.048 0.097 0.000 1.183 41 H CB 1.651 31.501 29.762 0.146 0.000 1.637 41 H HN 0.537 nan 8.280 nan 0.000 0.531 42 V N -0.002 119.972 119.914 0.101 0.000 2.667 42 V HA -0.042 4.078 4.120 0.000 0.000 0.252 42 V C 0.499 176.623 176.094 0.049 0.000 1.065 42 V CA 1.604 63.928 62.300 0.041 0.000 1.083 42 V CB -0.726 31.101 31.823 0.007 0.000 0.692 42 V HN 0.849 nan 8.190 nan 0.000 0.468 43 Q N -1.296 118.545 119.800 0.070 0.000 2.737 43 Q HA 0.371 4.711 4.340 0.000 0.000 0.307 43 Q C -1.839 174.173 176.000 0.019 0.000 0.905 43 Q CA -1.012 54.812 55.803 0.035 0.000 0.753 43 Q CB 0.683 29.431 28.738 0.016 0.000 1.463 43 Q HN 0.177 nan 8.270 nan 0.000 0.455 44 D N 2.093 122.490 120.400 -0.005 0.000 2.487 44 D HA 0.011 4.651 4.640 0.000 0.000 0.243 44 D C -0.092 176.160 176.300 -0.080 0.000 1.154 44 D CA 1.057 55.040 54.000 -0.029 0.000 0.876 44 D CB 0.294 41.084 40.800 -0.017 0.000 1.161 44 D HN 0.571 nan 8.370 nan 0.000 0.478 45 E N -0.368 119.753 120.200 -0.131 0.000 2.883 45 E HA -0.248 4.102 4.350 0.000 0.000 0.271 45 E C -0.243 175.994 176.600 -0.604 0.000 1.049 45 E CA 0.929 57.123 56.400 -0.342 0.000 0.817 45 E CB -1.869 27.698 29.700 -0.220 0.000 1.407 45 E HN 0.542 nan 8.360 nan 0.000 0.434 46 A N 1.280 123.958 122.820 -0.237 0.000 3.037 46 A HA 0.267 4.587 4.320 0.000 0.000 0.272 46 A C 0.141 177.830 177.584 0.176 0.000 1.723 46 A CA -0.168 51.838 52.037 -0.052 0.000 1.413 46 A CB -0.674 18.383 19.000 0.094 0.000 1.112 46 A HN 0.293 nan 8.150 nan 0.000 0.606 47 H N 0.182 119.355 119.070 0.172 0.000 2.757 47 H HA 0.470 5.026 4.556 0.000 0.000 0.370 47 H C -0.082 175.383 175.328 0.228 0.000 1.172 47 H CA 0.741 56.868 56.048 0.131 0.000 1.426 47 H CB 0.498 30.255 29.762 -0.009 0.000 1.438 47 H HN 0.726 nan 8.280 nan 0.000 0.612 48 F N -2.023 118.068 119.950 0.235 0.000 2.779 48 F HA 0.627 5.154 4.527 0.000 0.000 0.316 48 F C -2.067 173.729 175.800 -0.007 0.000 1.164 48 F CA -1.223 56.842 58.000 0.108 0.000 0.924 48 F CB 0.708 39.740 39.000 0.054 0.000 1.348 48 F HN 0.245 nan 8.300 nan 0.000 0.467 49 V N 2.074 122.196 119.914 0.347 0.000 2.524 49 V HA 0.376 4.497 4.120 0.000 0.000 0.297 49 V C -1.638 174.598 176.094 0.237 0.000 1.035 49 V CA -0.427 61.867 62.300 -0.010 0.000 0.867 49 V CB 1.542 33.001 31.823 -0.608 0.000 1.004 49 V HN 0.721 nan 8.190 nan 0.000 0.426 50 F N 5.254 125.271 119.950 0.112 0.000 2.334 50 F HA 0.651 5.178 4.527 0.000 0.000 0.367 50 F C -0.626 175.249 175.800 0.124 0.000 1.115 50 F CA -1.828 56.275 58.000 0.172 0.000 1.116 50 F CB 0.736 39.859 39.000 0.205 0.000 1.230 50 F HN 0.466 nan 8.300 nan 0.000 0.484 51 W N 5.618 127.002 121.300 0.140 0.000 2.376 51 W HA 0.471 5.131 4.660 0.000 0.000 0.322 51 W C -0.130 176.023 176.519 -0.609 0.000 1.160 51 W CA -0.687 56.615 57.345 -0.072 0.000 1.218 51 W CB 0.950 30.564 29.460 0.256 0.000 1.205 51 W HN 0.592 nan 8.180 nan 0.000 0.559 52 C N 6.964 125.879 119.300 -0.642 0.000 2.527 52 C HA 0.288 4.748 4.460 0.000 0.000 0.396 52 C C -0.274 174.431 174.990 -0.475 0.000 1.289 52 C CA -1.894 56.296 59.018 -1.380 0.000 2.047 52 C CB 0.497 27.732 27.740 -0.840 0.000 2.568 52 C HN 0.592 nan 8.230 nan 0.000 0.573 53 P HA 0.003 nan 4.420 nan 0.000 0.231 53 P C 0.046 177.243 177.300 -0.171 0.000 1.168 53 P CA 1.060 64.051 63.100 -0.182 0.000 0.779 53 P CB 0.061 31.640 31.700 -0.202 0.000 0.844 54 E N 0.688 120.653 120.200 -0.392 0.000 2.338 54 E HA 0.151 4.501 4.350 0.000 0.000 0.272 54 E C 0.052 176.180 176.600 -0.787 0.000 1.029 54 E CA 0.251 56.277 56.400 -0.623 0.000 0.872 54 E CB 0.310 29.422 29.700 -0.980 0.000 1.015 54 E HN -0.036 nan 8.360 nan 0.000 0.417 55 T N 3.789 118.021 114.554 -0.538 0.000 2.780 55 T HA 0.328 4.678 4.350 0.000 0.000 0.294 55 T C -0.245 174.187 174.700 -0.447 0.000 0.949 55 T CA -0.226 61.649 62.100 -0.375 0.000 1.074 55 T CB -0.106 68.652 68.868 -0.184 0.000 0.910 55 T HN 0.130 nan 8.240 nan 0.000 0.501 56 F N 5.336 125.284 119.950 -0.004 0.000 2.425 56 F HA 0.464 4.991 4.527 0.000 0.000 0.331 56 F C -1.575 174.252 175.800 0.045 0.000 1.085 56 F CA -2.500 55.510 58.000 0.017 0.000 1.028 56 F CB 1.012 40.032 39.000 0.033 0.000 1.177 56 F HN 0.340 nan 8.300 nan 0.000 0.487 57 P HA 0.068 nan 4.420 nan 0.000 0.279 57 P C -0.738 176.666 177.300 0.175 0.000 1.282 57 P CA -0.295 62.904 63.100 0.164 0.000 0.788 57 P CB 1.018 32.798 31.700 0.134 0.000 1.139 58 D N -1.350 119.135 120.400 0.141 0.000 2.398 58 D HA 0.308 4.948 4.640 0.000 0.000 0.247 58 D C 0.606 176.988 176.300 0.137 0.000 1.227 58 D CA 0.719 54.805 54.000 0.145 0.000 0.980 58 D CB -0.142 40.731 40.800 0.123 0.000 1.106 58 D HN 0.660 nan 8.370 nan 0.000 0.493 59 G N 0.930 109.812 108.800 0.137 0.000 2.385 59 G HA2 -0.128 3.832 3.960 0.000 0.000 0.294 59 G HA3 -0.128 3.832 3.960 0.000 0.000 0.294 59 G C 0.185 175.153 174.900 0.112 0.000 1.070 59 G CA 0.708 45.885 45.100 0.128 0.000 1.172 59 G HN 0.640 nan 8.290 nan 0.000 0.516 60 I N -2.543 118.080 120.570 0.088 0.000 3.074 60 I HA 0.853 5.023 4.170 0.000 0.000 0.310 60 I C -0.132 176.005 176.117 0.033 0.000 1.153 60 I CA -2.027 59.316 61.300 0.073 0.000 0.993 60 I CB 2.306 40.345 38.000 0.065 0.000 1.237 60 I HN -0.019 nan 8.210 nan 0.000 0.443 61 I N 3.597 124.200 120.570 0.054 0.000 2.410 61 I HA 0.407 4.577 4.170 0.000 0.000 0.286 61 I C -0.819 175.351 176.117 0.088 0.000 1.009 61 I CA -0.926 60.405 61.300 0.052 0.000 1.111 61 I CB 2.023 40.055 38.000 0.054 0.000 1.262 61 I HN 0.290 nan 8.210 nan 0.000 0.443 62 V N 5.151 125.124 119.914 0.099 0.000 2.398 62 V HA 0.540 4.660 4.120 0.000 0.000 0.286 62 V C 0.248 176.573 176.094 0.385 0.000 1.026 62 V CA -0.342 62.078 62.300 0.199 0.000 0.868 62 V CB 1.641 33.558 31.823 0.156 0.000 0.982 62 V HN 0.859 nan 8.190 nan 0.000 0.443 63 T N 1.258 116.094 114.554 0.469 0.000 2.906 63 T HA 0.867 5.217 4.350 0.000 0.000 0.295 63 T C -1.128 174.042 174.700 0.784 0.000 1.061 63 T CA -0.763 61.620 62.100 0.471 0.000 1.000 63 T CB 2.159 71.166 68.868 0.231 0.000 1.103 63 T HN 1.043 nan 8.240 nan 0.000 0.486 64 W N 0.100 121.596 121.300 0.327 0.000 3.161 64 W HA 0.652 5.312 4.660 0.000 0.000 0.314 64 W C -2.119 174.591 176.519 0.317 0.000 1.245 64 W CA -0.844 56.747 57.345 0.409 0.000 1.191 64 W CB 0.567 30.386 29.460 0.598 0.000 1.392 64 W HN 0.498 nan 8.180 nan 0.000 0.568 65 D N 2.139 122.784 120.400 0.409 0.000 2.198 65 D HA 0.406 5.046 4.640 0.000 0.000 0.245 65 D C -1.413 175.099 176.300 0.355 0.000 1.079 65 D CA -0.009 54.123 54.000 0.221 0.000 0.854 65 D CB 1.763 42.654 40.800 0.153 0.000 1.148 65 D HN 0.385 nan 8.370 nan 0.000 0.456 66 F N 0.962 120.952 119.950 0.066 0.000 2.540 66 F HA 0.442 4.969 4.527 0.000 0.000 0.317 66 F C -0.930 174.885 175.800 0.025 0.000 1.104 66 F CA -0.568 57.462 58.000 0.051 0.000 0.913 66 F CB 1.639 40.726 39.000 0.144 0.000 1.170 66 F HN 0.046 nan 8.300 nan 0.000 0.450 67 S N 7.058 122.170 115.700 -0.981 0.000 2.779 67 S HA 0.399 4.869 4.470 0.000 0.000 0.293 67 S C -2.953 170.997 174.600 -1.083 0.000 1.150 67 S CA -1.128 56.616 58.200 -0.760 0.000 1.057 67 S CB 1.795 64.744 63.200 -0.419 0.000 1.021 67 S HN 0.412 nan 8.310 nan 0.000 0.485 68 P HA 0.305 nan 4.420 nan 0.000 0.282 68 P C 0.090 177.126 177.300 -0.441 0.000 1.274 68 P CA -0.430 62.151 63.100 -0.866 0.000 0.770 68 P CB 0.790 31.898 31.700 -0.987 0.000 0.867 69 I N 1.845 122.214 120.570 -0.335 0.000 2.947 69 I HA 0.229 4.399 4.170 0.000 0.000 0.263 69 I C 0.965 177.041 176.117 -0.068 0.000 1.130 69 I CA 1.029 62.233 61.300 -0.161 0.000 1.448 69 I CB -0.490 37.440 38.000 -0.116 0.000 1.222 69 I HN 0.380 nan 8.210 nan 0.000 0.453 70 E N 1.097 121.270 120.200 -0.044 0.000 2.331 70 E HA 0.409 4.759 4.350 0.000 0.000 0.275 70 E C -1.020 175.634 176.600 0.090 0.000 0.895 70 E CA -0.473 55.946 56.400 0.031 0.000 0.753 70 E CB 2.709 32.431 29.700 0.037 0.000 1.216 70 E HN 0.203 nan 8.360 nan 0.000 0.434 71 Q N 1.098 120.978 119.800 0.134 0.000 2.552 71 Q HA 0.708 5.048 4.340 0.000 0.000 0.289 71 Q C -2.564 173.478 176.000 0.070 0.000 1.097 71 Q CA -2.062 53.843 55.803 0.169 0.000 0.812 71 Q CB 0.783 29.671 28.738 0.250 0.000 1.460 71 Q HN 0.139 nan 8.270 nan 0.000 0.452 72 P HA 0.453 nan 4.420 nan 0.000 0.270 72 P C -0.625 176.679 177.300 0.006 0.000 1.227 72 P CA 0.259 63.351 63.100 -0.013 0.000 0.788 72 P CB 0.348 31.998 31.700 -0.082 0.000 0.926 73 G N -0.877 107.909 108.800 -0.023 0.000 2.339 73 G HA2 0.431 4.391 3.960 0.000 0.000 0.302 73 G HA3 0.431 4.391 3.960 0.000 0.000 0.302 73 G C -2.476 172.432 174.900 0.012 0.000 1.425 73 G CA -0.678 44.415 45.100 -0.012 0.000 0.899 73 G HN 0.704 nan 8.290 nan 0.000 0.619 74 L N -0.692 120.506 121.223 -0.041 0.000 2.466 74 L HA 0.810 5.150 4.340 0.000 0.000 0.258 74 L C -0.451 176.336 176.870 -0.138 0.000 0.973 74 L CA -0.638 54.153 54.840 -0.080 0.000 0.826 74 L CB 1.815 43.748 42.059 -0.210 0.000 1.372 74 L HN 0.877 nan 8.230 nan 0.000 0.409 78 F N 5.439 125.277 119.950 -0.187 0.000 2.399 78 F HA 0.775 5.302 4.527 0.000 0.000 0.334 78 F C 0.041 175.995 175.800 0.256 0.000 1.097 78 F CA 0.002 58.023 58.000 0.034 0.000 1.076 78 F CB 1.377 40.292 39.000 -0.141 0.000 1.162 78 F HN 0.399 nan 8.300 nan 0.000 0.495 79 F N -0.171 119.922 119.950 0.238 0.000 2.686 79 F HA 0.680 5.207 4.527 0.000 0.000 0.311 79 F C 0.045 175.983 175.800 0.230 0.000 1.128 79 F CA -1.657 56.465 58.000 0.203 0.000 0.946 79 F CB 1.440 40.497 39.000 0.095 0.000 1.336 79 F HN 0.626 nan 8.300 nan 0.000 0.457 80 A N 0.115 123.123 122.820 0.315 0.000 2.822 80 A HA 0.139 4.459 4.320 0.000 0.000 0.287 80 A C 0.167 177.813 177.584 0.102 0.000 1.479 80 A CA 0.613 52.751 52.037 0.168 0.000 0.779 80 A CB -2.265 16.791 19.000 0.093 0.000 1.022 80 A HN 2.203 nan 8.150 nan 0.000 0.532 81 A N -0.658 122.244 122.820 0.137 0.000 2.328 81 A HA 0.941 5.261 4.320 0.000 0.000 0.284 81 A C 0.571 178.081 177.584 -0.123 0.000 1.160 81 A CA 0.809 52.874 52.037 0.046 0.000 0.818 81 A CB 0.583 19.658 19.000 0.124 0.000 1.087 81 A HN 2.475 nan 8.150 nan 0.000 0.504 82 A N 1.582 124.319 122.820 -0.137 0.000 2.540 82 A HA 0.762 5.082 4.320 0.000 0.000 0.291 82 A C 0.183 177.673 177.584 -0.157 0.000 1.083 82 A CA -0.132 51.794 52.037 -0.185 0.000 0.650 82 A CB 0.090 19.022 19.000 -0.114 0.000 1.292 82 A HN 2.059 nan 8.150 nan 0.000 0.435 83 G N -0.372 108.330 108.800 -0.163 0.000 2.554 83 G HA2 0.443 4.403 3.960 0.000 0.000 0.238 83 G HA3 0.443 4.403 3.960 0.000 0.000 0.238 83 G C 1.055 175.910 174.900 -0.076 0.000 1.259 83 G CA 0.068 45.092 45.100 -0.128 0.000 0.843 83 G HN 1.500 nan 8.290 nan 0.000 0.582 84 I N -1.281 119.254 120.570 -0.058 0.000 2.657 84 I HA -0.045 4.125 4.170 0.000 0.000 0.261 84 I C 1.780 177.885 176.117 -0.021 0.000 1.212 84 I CA 1.045 62.329 61.300 -0.027 0.000 1.453 84 I CB -0.127 37.861 38.000 -0.019 0.000 1.092 84 I HN 0.339 nan 8.210 nan 0.000 0.452 85 R N 1.317 121.797 120.500 -0.033 0.000 2.507 85 R HA 0.287 4.627 4.340 0.000 0.000 0.298 85 R C 1.061 177.343 176.300 -0.030 0.000 0.999 85 R CA 0.445 56.529 56.100 -0.026 0.000 1.082 85 R CB 0.811 31.094 30.300 -0.028 0.000 1.246 85 R HN 0.592 nan 8.270 nan 0.000 0.553 86 G N 1.604 110.381 108.800 -0.038 0.000 2.143 86 G HA2 -0.292 3.668 3.960 0.000 0.000 0.249 86 G HA3 -0.292 3.668 3.960 0.000 0.000 0.249 86 G C -0.250 174.613 174.900 -0.061 0.000 0.981 86 G CA -0.030 45.044 45.100 -0.042 0.000 0.665 86 G HN 0.354 nan 8.290 nan 0.000 0.528 87 E N 0.523 120.677 120.200 -0.077 0.000 2.390 87 E HA 0.448 4.798 4.350 0.000 0.000 0.261 87 E C 0.371 176.891 176.600 -0.132 0.000 1.076 87 E CA -0.193 56.153 56.400 -0.090 0.000 0.905 87 E CB 0.671 30.317 29.700 -0.091 0.000 0.984 87 E HN 0.393 nan 8.360 nan 0.000 0.427 88 D N 0.852 121.174 120.400 -0.129 0.000 2.472 88 D HA -0.093 4.547 4.640 0.000 0.000 0.237 88 D C 0.663 176.788 176.300 -0.292 0.000 1.141 88 D CA -0.094 53.800 54.000 -0.178 0.000 0.875 88 D CB 0.598 41.331 40.800 -0.110 0.000 1.192 88 D HN 0.346 nan 8.370 nan 0.000 0.450 89 L N 3.461 124.380 121.223 -0.506 0.000 2.261 89 L HA -0.031 4.309 4.340 0.000 0.000 0.216 89 L C 0.826 177.172 176.870 -0.872 0.000 1.114 89 L CA 1.499 55.855 54.840 -0.806 0.000 0.777 89 L CB -0.247 41.056 42.059 -1.260 0.000 0.910 89 L HN 0.506 nan 8.230 nan 0.000 0.440 90 F N -1.307 118.497 119.950 -0.243 0.000 2.668 90 F HA 0.247 4.775 4.527 0.000 0.000 0.297 90 F C 0.729 176.451 175.800 -0.130 0.000 1.124 90 F CA -1.277 56.609 58.000 -0.190 0.000 1.353 90 F CB -0.645 38.252 39.000 -0.172 0.000 0.992 90 F HN -0.071 nan 8.300 nan 0.000 0.524 91 D N 3.597 123.969 120.400 -0.047 0.000 2.401 91 D HA 0.025 4.665 4.640 0.000 0.000 0.254 91 D C -1.334 174.948 176.300 -0.029 0.000 1.192 91 D CA -1.512 52.466 54.000 -0.038 0.000 0.885 91 D CB 1.491 42.247 40.800 -0.073 0.000 1.147 91 D HN 0.066 nan 8.370 nan 0.000 0.478 92 P HA -0.147 nan 4.420 nan 0.000 0.226 92 P C 1.038 178.323 177.300 -0.025 0.000 1.146 92 P CA 0.667 63.761 63.100 -0.010 0.000 0.773 92 P CB 0.135 31.832 31.700 -0.004 0.000 0.772 93 S N -1.335 114.344 115.700 -0.034 0.000 2.489 93 S HA 0.021 4.491 4.470 0.000 0.000 0.228 93 S C 1.070 175.639 174.600 -0.051 0.000 0.995 93 S CA -0.049 58.129 58.200 -0.038 0.000 0.934 93 S CB -0.934 62.243 63.200 -0.037 0.000 0.771 93 S HN 0.066 nan 8.310 nan 0.000 0.522 94 L N 1.597 122.780 121.223 -0.066 0.000 2.439 94 L HA 0.389 4.729 4.340 0.000 0.000 0.261 94 L C 0.903 177.725 176.870 -0.080 0.000 1.153 94 L CA -0.905 53.883 54.840 -0.088 0.000 0.808 94 L CB 0.469 42.452 42.059 -0.127 0.000 1.126 94 L HN 0.083 nan 8.230 nan 0.000 0.460 95 R N 1.345 121.789 120.500 -0.093 0.000 2.537 95 R HA 0.055 4.395 4.340 0.000 0.000 0.280 95 R C -0.042 176.204 176.300 -0.089 0.000 1.058 95 R CA -0.177 55.872 56.100 -0.086 0.000 1.057 95 R CB 0.421 30.662 30.300 -0.098 0.000 0.973 95 R HN 0.396 nan 8.270 nan 0.000 0.438 96 K N 3.278 123.644 120.400 -0.057 0.000 2.451 96 K HA -0.014 4.306 4.320 0.000 0.000 0.280 96 K C -0.347 176.223 176.600 -0.049 0.000 1.020 96 K CA 0.430 56.697 56.287 -0.033 0.000 1.008 96 K CB 0.556 33.051 32.500 -0.009 0.000 0.917 96 K HN 0.418 nan 8.250 nan 0.000 0.478 97 R N 1.389 121.873 120.500 -0.026 0.000 2.668 97 R HA 0.229 4.569 4.340 0.000 0.000 0.279 97 R C 0.270 176.626 176.300 0.094 0.000 0.976 97 R CA -0.509 55.569 56.100 -0.037 0.000 0.978 97 R CB 1.638 31.871 30.300 -0.111 0.000 1.133 97 R HN 0.783 nan 8.270 nan 0.000 0.484 98 T N -2.691 111.940 114.554 0.128 0.000 3.275 98 T HA 0.254 4.604 4.350 0.000 0.000 0.298 98 T C 0.995 175.854 174.700 0.266 0.000 0.988 98 T CA 0.148 62.354 62.100 0.177 0.000 0.936 98 T CB 0.804 69.737 68.868 0.108 0.000 1.159 98 T HN 0.848 nan 8.240 nan 0.000 0.519 99 G N 1.909 110.968 108.800 0.432 0.000 2.175 99 G HA2 -0.225 3.735 3.960 0.000 0.000 0.244 99 G HA3 -0.225 3.735 3.960 0.000 0.000 0.244 99 G C 0.219 175.377 174.900 0.430 0.000 0.982 99 G CA 0.119 45.489 45.100 0.450 0.000 0.641 99 G HN 1.336 nan 8.290 nan 0.000 0.527 100 T N -2.037 112.753 114.554 0.393 0.000 2.749 100 T HA 0.482 4.832 4.350 0.000 0.000 0.295 100 T C 1.090 176.025 174.700 0.392 0.000 0.936 100 T CA -0.038 62.244 62.100 0.304 0.000 1.060 100 T CB 1.684 70.647 68.868 0.158 0.000 0.904 100 T HN 0.427 nan 8.240 nan 0.000 0.500 101 Y N 5.134 125.552 120.300 0.197 0.000 2.096 101 Y HA -0.075 4.475 4.550 0.000 0.000 0.276 101 Y C -0.972 174.801 175.900 -0.212 0.000 1.209 101 Y CA 1.527 59.710 58.100 0.138 0.000 1.137 101 Y CB -1.737 36.783 38.460 0.100 0.000 0.956 101 Y HN 0.567 nan 8.280 nan 0.000 0.506 102 P HA -0.153 nan 4.420 nan 0.000 0.221 102 P C 1.058 178.025 177.300 -0.556 0.000 1.145 102 P CA 2.223 64.850 63.100 -0.788 0.000 0.795 102 P CB -0.124 31.407 31.700 -0.282 0.000 0.775 103 E N -2.238 117.741 120.200 -0.370 0.000 2.268 103 E HA -0.159 4.191 4.350 0.000 0.000 0.195 103 E C 1.164 177.369 176.600 -0.657 0.000 0.995 103 E CA 0.935 57.045 56.400 -0.483 0.000 0.836 103 E CB -0.358 29.011 29.700 -0.552 0.000 0.763 103 E HN 0.464 nan 8.360 nan 0.000 0.491 104 Y N -0.837 119.306 120.300 -0.260 0.000 2.441 104 Y HA 0.006 4.556 4.550 0.000 0.000 0.288 104 Y C 2.120 177.920 175.900 -0.167 0.000 1.118 104 Y CA 1.048 59.032 58.100 -0.193 0.000 1.215 104 Y CB 0.034 38.415 38.460 -0.131 0.000 1.118 104 Y HN 0.225 nan 8.280 nan 0.000 0.547 105 H N -3.840 115.153 119.070 -0.128 0.000 2.622 105 H HA 0.422 4.978 4.556 0.000 0.000 0.269 105 H C 0.318 175.569 175.328 -0.128 0.000 0.977 105 H CA 0.152 56.117 56.048 -0.139 0.000 1.179 105 H CB 0.099 29.697 29.762 -0.272 0.000 1.458 105 H HN -0.053 nan 8.280 nan 0.000 0.531 106 S N -0.157 115.492 115.700 -0.085 0.000 2.941 106 S HA 0.452 4.922 4.470 0.000 0.000 0.248 106 S C 0.649 175.188 174.600 -0.101 0.000 0.962 106 S CA -0.268 57.923 58.200 -0.015 0.000 1.092 106 S CB 0.767 64.001 63.200 0.057 0.000 1.113 106 S HN 0.771 nan 8.310 nan 0.000 0.512 107 G N 1.957 110.677 108.800 -0.133 0.000 3.310 107 G HA2 0.418 4.378 3.960 0.000 0.000 0.176 107 G HA3 0.418 4.378 3.960 0.000 0.000 0.176 107 G C -0.506 174.331 174.900 -0.104 0.000 1.307 107 G CA -0.301 44.712 45.100 -0.146 0.000 0.935 107 G HN 0.370 nan 8.290 nan 0.000 0.628 108 D N -0.437 119.889 120.400 -0.123 0.000 2.559 108 D HA 0.208 4.848 4.640 0.000 0.000 0.234 108 D C 0.494 176.732 176.300 -0.102 0.000 1.226 108 D CA -0.388 53.554 54.000 -0.095 0.000 0.830 108 D CB -0.224 40.520 40.800 -0.093 0.000 1.028 108 D HN 0.557 nan 8.370 nan 0.000 0.492 109 I N -4.059 116.449 120.570 -0.103 0.000 2.934 109 I HA 0.617 4.787 4.170 0.000 0.000 0.306 109 I C -1.159 174.941 176.117 -0.027 0.000 1.110 109 I CA -1.048 60.195 61.300 -0.096 0.000 1.019 109 I CB 2.260 40.167 38.000 -0.155 0.000 1.227 109 I HN -0.334 nan 8.210 nan 0.000 0.434 110 N N 2.303 121.000 118.700 -0.004 0.000 2.335 110 N HA 0.913 5.653 4.740 0.000 0.000 0.304 110 N C -1.088 174.472 175.510 0.084 0.000 1.135 110 N CA -0.465 52.618 53.050 0.055 0.000 0.817 110 N CB 2.183 40.702 38.487 0.054 0.000 1.294 110 N HN 1.024 nan 8.380 nan 0.000 0.497 111 A N 0.588 123.493 122.820 0.141 0.000 2.550 111 A HA 0.438 4.758 4.320 0.000 0.000 0.295 111 A C -1.835 175.840 177.584 0.151 0.000 1.001 111 A CA -0.660 51.479 52.037 0.169 0.000 0.660 111 A CB 0.509 19.715 19.000 0.343 0.000 1.308 111 A HN 0.440 nan 8.150 nan 0.000 0.426 112 L N 1.564 122.708 121.223 -0.132 0.000 2.322 112 L HA 0.727 5.068 4.340 0.000 0.000 0.279 112 L C -0.286 176.399 176.870 -0.310 0.000 1.036 112 L CA -0.697 53.892 54.840 -0.419 0.000 0.807 112 L CB 1.688 43.091 42.059 -1.094 0.000 1.226 112 L HN 0.968 nan 8.230 nan 0.000 0.433 113 H N 1.328 120.161 119.070 -0.395 0.000 2.856 113 H HA 0.579 5.135 4.556 0.000 0.000 0.355 113 H C -1.286 173.893 175.328 -0.249 0.000 1.079 113 H CA -1.007 54.788 56.048 -0.422 0.000 1.240 113 H CB 1.973 31.220 29.762 -0.858 0.000 1.701 113 H HN 0.351 nan 8.280 nan 0.000 0.527 114 L N 3.343 124.523 121.223 -0.073 0.000 2.294 114 L HA 0.448 4.788 4.340 0.000 0.000 0.283 114 L C -0.376 176.421 176.870 -0.122 0.000 1.015 114 L CA -0.255 54.495 54.840 -0.150 0.000 0.831 114 L CB 1.348 43.266 42.059 -0.234 0.000 1.217 114 L HN 0.845 nan 8.230 nan 0.000 0.420 115 S N 4.325 119.947 115.700 -0.130 0.000 2.508 115 S HA 0.752 5.222 4.470 0.000 0.000 0.284 115 S C -0.630 173.978 174.600 0.013 0.000 1.192 115 S CA -0.498 57.635 58.200 -0.112 0.000 1.070 115 S CB 0.933 64.053 63.200 -0.133 0.000 1.004 115 S HN 0.636 nan 8.310 nan 0.000 0.493 116 Y N -0.870 119.370 120.300 -0.099 0.000 2.615 116 Y HA 0.706 5.257 4.550 0.000 0.000 0.341 116 Y C -0.271 175.668 175.900 0.065 0.000 1.089 116 Y CA -2.325 55.758 58.100 -0.028 0.000 1.049 116 Y CB 0.430 38.885 38.460 -0.009 0.000 1.296 116 Y HN 0.740 nan 8.280 nan 0.000 0.470 117 F N 1.248 121.227 119.950 0.049 0.000 2.943 117 F HA -0.228 4.299 4.527 0.000 0.000 0.258 117 F C -0.478 175.270 175.800 -0.086 0.000 0.995 117 F CA 0.261 58.263 58.000 0.003 0.000 0.896 117 F CB -0.282 38.768 39.000 0.083 0.000 0.821 117 F HN 0.638 nan 8.300 nan 0.000 0.828 118 R N 2.447 122.834 120.500 -0.189 0.000 2.429 118 R HA 0.286 4.626 4.340 0.000 0.000 0.302 118 R C 0.458 176.591 176.300 -0.279 0.000 1.268 118 R CA -0.196 55.792 56.100 -0.186 0.000 1.090 118 R CB 0.255 30.489 30.300 -0.109 0.000 1.102 118 R HN 0.236 nan 8.270 nan 0.000 0.522 119 R N 1.851 122.146 120.500 -0.342 0.000 2.668 119 R HA 0.044 4.384 4.340 0.000 0.000 0.435 119 R C 0.673 176.832 176.300 -0.235 0.000 1.059 119 R CA -0.354 55.539 56.100 -0.346 0.000 1.073 119 R CB 0.480 30.413 30.300 -0.612 0.000 1.401 119 R HN 0.216 nan 8.270 nan 0.000 0.590 120 K N 0.288 120.523 120.400 -0.275 0.000 2.076 120 K HA 0.043 4.363 4.320 0.000 0.000 0.204 120 K C -0.148 176.100 176.600 -0.586 0.000 1.051 120 K CA 1.446 57.449 56.287 -0.473 0.000 0.949 120 K CB 0.160 32.247 32.500 -0.689 0.000 0.726 120 K HN -0.015 nan 8.250 nan 0.000 0.443 121 Y N -1.110 119.154 120.300 -0.059 0.000 2.549 121 Y HA 0.501 5.051 4.550 0.000 0.000 0.339 121 Y C 1.141 177.019 175.900 -0.036 0.000 1.053 121 Y CA -0.686 57.391 58.100 -0.038 0.000 1.105 121 Y CB 1.498 39.940 38.460 -0.030 0.000 1.258 121 Y HN -0.051 nan 8.280 nan 0.000 0.478 122 A N 0.785 123.696 122.820 0.151 0.000 1.940 122 A HA -0.204 4.116 4.320 0.000 0.000 0.219 122 A C 1.730 179.354 177.584 0.066 0.000 1.176 122 A CA 2.164 54.245 52.037 0.073 0.000 0.631 122 A CB -0.520 18.516 19.000 0.060 0.000 0.814 122 A HN 0.928 nan 8.150 nan 0.000 0.446 123 E N 0.083 120.333 120.200 0.084 0.000 2.110 123 E HA -0.153 4.197 4.350 0.000 0.000 0.193 123 E C 1.943 178.589 176.600 0.077 0.000 0.988 123 E CA 1.479 57.917 56.400 0.063 0.000 0.804 123 E CB -0.182 29.542 29.700 0.041 0.000 0.745 123 E HN 0.781 nan 8.360 nan 0.000 0.458 124 E N 0.369 120.620 120.200 0.084 0.000 2.072 124 E HA -0.081 4.269 4.350 0.000 0.000 0.190 124 E C 2.036 178.634 176.600 -0.002 0.000 0.982 124 E CA 0.602 57.030 56.400 0.047 0.000 0.803 124 E CB -0.070 29.646 29.700 0.027 0.000 0.755 124 E HN 0.142 nan 8.360 nan 0.000 0.453 125 R N 0.448 120.935 120.500 -0.022 0.000 2.237 125 R HA -0.006 4.334 4.340 0.000 0.000 0.219 125 R C 2.042 178.335 176.300 -0.012 0.000 1.080 125 R CA 0.810 56.875 56.100 -0.058 0.000 0.995 125 R CB -0.077 30.186 30.300 -0.062 0.000 0.875 125 R HN 0.080 nan 8.270 nan 0.000 0.462 126 A N 0.075 122.920 122.820 0.042 0.000 2.169 126 A HA 0.003 4.323 4.320 0.000 0.000 0.212 126 A C 0.246 177.941 177.584 0.185 0.000 1.153 126 A CA 0.422 52.508 52.037 0.081 0.000 0.756 126 A CB 0.246 19.289 19.000 0.072 0.000 0.813 126 A HN 0.231 nan 8.150 nan 0.000 0.471 127 F N 0.239 120.167 119.950 -0.036 0.000 3.051 127 F HA 0.393 4.920 4.527 0.000 0.000 0.363 127 F C -0.543 175.230 175.800 -0.045 0.000 1.257 127 F CA -0.934 57.045 58.000 -0.033 0.000 1.126 127 F CB 1.049 40.034 39.000 -0.025 0.000 1.476 127 F HN -0.042 nan 8.300 nan 0.000 0.576 128 R N 3.673 123.975 120.500 -0.329 0.000 2.220 128 R HA 0.502 4.842 4.340 0.000 0.000 0.340 128 R C -0.103 176.009 176.300 -0.314 0.000 1.076 128 R CA -0.046 55.891 56.100 -0.272 0.000 0.920 128 R CB 0.763 30.932 30.300 -0.219 0.000 1.062 128 R HN 0.641 nan 8.270 nan 0.000 0.469 129 T N -1.426 113.015 114.554 -0.189 0.000 2.887 129 T HA 0.565 4.915 4.350 0.000 0.000 0.292 129 T C -0.292 174.380 174.700 -0.047 0.000 1.087 129 T CA -0.760 61.264 62.100 -0.127 0.000 1.009 129 T CB 1.529 70.353 68.868 -0.074 0.000 1.203 129 T HN 0.477 nan 8.240 nan 0.000 0.518 130 C N 2.327 121.621 119.300 -0.010 0.000 2.507 130 C HA 0.920 5.380 4.460 0.000 0.000 0.319 130 C C -0.361 174.614 174.990 -0.024 0.000 1.208 130 C CA -0.759 58.279 59.018 0.032 0.000 1.619 130 C CB 0.683 28.515 27.740 0.153 0.000 2.230 130 C HN 1.177 nan 8.230 nan 0.000 0.492 131 N N 0.871 119.523 118.700 -0.079 0.000 2.329 131 N HA 0.714 5.454 4.740 0.000 0.000 0.282 131 N C -1.599 173.772 175.510 -0.232 0.000 1.198 131 N CA -0.713 52.249 53.050 -0.147 0.000 0.790 131 N CB 1.086 39.478 38.487 -0.160 0.000 1.579 131 N HN 0.497 nan 8.380 nan 0.000 0.475 132 L N 0.319 121.359 121.223 -0.305 0.000 2.322 132 L HA 0.651 4.991 4.340 0.000 0.000 0.281 132 L C -0.666 175.841 176.870 -0.604 0.000 1.014 132 L CA -0.200 54.395 54.840 -0.409 0.000 0.815 132 L CB 1.056 42.893 42.059 -0.370 0.000 1.247 132 L HN 0.717 nan 8.230 nan 0.000 0.421 133 R N 3.379 123.426 120.500 -0.756 0.000 2.854 133 R HA 0.569 4.909 4.340 0.000 0.000 0.271 133 R C -1.306 174.505 176.300 -0.814 0.000 0.994 133 R CA -1.081 54.481 56.100 -0.896 0.000 0.945 133 R CB 2.227 31.860 30.300 -1.111 0.000 1.194 133 R HN 0.510 nan 8.270 nan 0.000 0.476 134 K N 1.149 121.231 120.400 -0.531 0.000 2.376 134 K HA 0.448 4.768 4.320 0.000 0.000 0.257 134 K C -1.224 175.377 176.600 0.001 0.000 0.939 134 K CA -0.298 55.870 56.287 -0.198 0.000 0.809 134 K CB 1.768 34.233 32.500 -0.058 0.000 1.121 134 K HN 0.522 nan 8.250 nan 0.000 0.425 135 S N 1.886 117.688 115.700 0.170 0.000 2.634 135 S HA 0.418 4.888 4.470 0.000 0.000 0.296 135 S C -0.909 173.784 174.600 0.154 0.000 1.104 135 S CA -0.845 57.468 58.200 0.188 0.000 0.920 135 S CB 1.591 64.981 63.200 0.316 0.000 1.111 135 S HN 0.686 nan 8.310 nan 0.000 0.493 136 R N 0.021 120.591 120.500 0.117 0.000 2.623 136 R HA 0.389 4.729 4.340 0.000 0.000 0.271 136 R C 1.037 177.357 176.300 0.034 0.000 1.043 136 R CA 1.450 57.601 56.100 0.085 0.000 1.083 136 R CB -0.206 30.130 30.300 0.061 0.000 0.974 136 R HN 0.981 nan 8.270 nan 0.000 0.436 137 G N 3.070 111.812 108.800 -0.097 0.000 2.421 137 G HA2 -0.245 3.716 3.960 0.000 0.000 0.188 137 G HA3 -0.245 3.716 3.960 0.000 0.000 0.188 137 G C 0.138 174.615 174.900 -0.705 0.000 1.001 137 G CA -0.098 44.677 45.100 -0.543 0.000 0.693 137 G HN 0.766 nan 8.290 nan 0.000 0.479 138 F N 2.444 122.089 119.950 -0.508 0.000 3.090 138 F HA -0.209 4.318 4.527 0.000 0.000 0.282 138 F C 0.358 175.863 175.800 -0.492 0.000 0.923 138 F CA 0.589 58.341 58.000 -0.414 0.000 0.977 138 F CB -1.847 36.804 39.000 -0.581 0.000 0.954 138 F HN 0.494 nan 8.300 nan 0.000 0.695 139 H N 1.611 120.408 119.070 -0.454 0.000 2.767 139 H HA 0.326 4.882 4.556 0.000 0.000 0.316 139 H C 0.310 175.230 175.328 -0.680 0.000 1.059 139 H CA -0.437 55.202 56.048 -0.683 0.000 1.461 139 H CB 1.095 30.137 29.762 -1.199 0.000 1.475 139 H HN 0.277 nan 8.280 nan 0.000 0.531 140 L N 2.990 123.950 121.223 -0.437 0.000 2.433 140 L HA 0.183 4.523 4.340 0.000 0.000 0.275 140 L C 0.926 177.586 176.870 -0.350 0.000 1.128 140 L CA 0.165 54.756 54.840 -0.416 0.000 0.875 140 L CB 0.367 42.255 42.059 -0.284 0.000 1.171 140 L HN 0.746 nan 8.230 nan 0.000 0.463 141 A N 4.426 126.910 122.820 -0.560 0.000 1.942 141 A HA 0.779 5.099 4.320 0.000 0.000 0.209 141 A C 0.823 178.089 177.584 -0.530 0.000 1.214 141 A CA 0.819 52.365 52.037 -0.817 0.000 0.686 141 A CB -0.144 17.690 19.000 -1.943 0.000 0.871 141 A HN 0.968 nan 8.150 nan 0.000 0.460 145 A N 0.145 122.910 122.820 -0.091 0.000 2.466 145 A HA 0.534 4.854 4.320 0.000 0.000 0.238 145 A C -0.090 177.425 177.584 -0.115 0.000 1.074 145 A CA 0.317 52.255 52.037 -0.165 0.000 0.774 145 A CB 0.606 19.497 19.000 -0.180 0.000 1.015 145 A HN 0.669 nan 8.150 nan 0.000 0.498 146 D N 1.349 121.669 120.400 -0.133 0.000 2.392 146 D HA 0.401 5.041 4.640 0.000 0.000 0.228 146 D C -1.503 174.739 176.300 -0.096 0.000 1.074 146 D CA -1.802 52.151 54.000 -0.078 0.000 0.838 146 D CB 1.325 42.095 40.800 -0.051 0.000 1.067 146 D HN 0.231 nan 8.370 nan 0.000 0.511 147 P HA 0.048 nan 4.420 nan 0.000 0.241 147 P C 0.461 177.694 177.300 -0.113 0.000 1.191 147 P CA -0.009 63.036 63.100 -0.092 0.000 0.771 147 P CB 0.410 32.059 31.700 -0.084 0.000 0.929 148 L N 3.185 124.331 121.223 -0.128 0.000 2.462 148 L HA 0.160 4.500 4.340 0.000 0.000 0.272 148 L C -1.405 175.434 176.870 -0.051 0.000 1.166 148 L CA -1.570 53.156 54.840 -0.190 0.000 0.880 148 L CB -0.290 41.777 42.059 0.013 0.000 1.142 148 L HN 0.021 nan 8.230 nan 0.000 0.473 149 P HA 0.182 nan 4.420 nan 0.000 0.293 149 P C -0.682 176.712 177.300 0.156 0.000 1.304 149 P CA -0.615 62.511 63.100 0.043 0.000 0.767 149 P CB 0.851 32.588 31.700 0.062 0.000 1.247 150 S N -1.084 114.688 115.700 0.120 0.000 2.614 150 S HA 0.205 4.675 4.470 0.000 0.000 0.265 150 S C -1.762 172.944 174.600 0.176 0.000 1.303 150 S CA -0.933 57.371 58.200 0.173 0.000 1.000 150 S CB -0.447 62.801 63.200 0.080 0.000 0.935 150 S HN 0.274 nan 8.310 nan 0.000 0.551 151 P HA -0.177 nan 4.420 nan 0.000 0.216 151 P C 1.083 178.418 177.300 0.058 0.000 1.150 151 P CA 1.493 64.643 63.100 0.083 0.000 0.843 151 P CB -0.167 31.567 31.700 0.058 0.000 0.787 152 D N -1.114 119.321 120.400 0.059 0.000 2.263 152 D HA -0.169 4.471 4.640 0.000 0.000 0.208 152 D C 0.776 177.102 176.300 0.043 0.000 0.971 152 D CA 1.201 55.226 54.000 0.042 0.000 0.867 152 D CB -0.817 40.005 40.800 0.036 0.000 0.929 152 D HN 0.174 nan 8.370 nan 0.000 0.492 153 D N -0.072 120.364 120.400 0.060 0.000 2.398 153 D HA 0.299 4.939 4.640 0.000 0.000 0.210 153 D C -0.061 176.296 176.300 0.096 0.000 1.094 153 D CA -0.057 53.981 54.000 0.065 0.000 0.839 153 D CB 0.790 41.628 40.800 0.063 0.000 0.963 153 D HN 0.255 nan 8.370 nan 0.000 0.506 154 A N 0.645 123.528 122.820 0.105 0.000 2.285 154 A HA 0.373 4.693 4.320 0.000 0.000 0.310 154 A C 0.081 177.701 177.584 0.060 0.000 1.266 154 A CA -0.499 51.634 52.037 0.160 0.000 0.832 154 A CB 1.049 20.201 19.000 0.254 0.000 1.163 154 A HN -0.214 nan 8.150 nan 0.000 0.499 155 D N 1.297 121.700 120.400 0.006 0.000 2.369 155 D HA 0.247 4.887 4.640 0.000 0.000 0.211 155 D C 0.657 176.888 176.300 -0.114 0.000 1.077 155 D CA 1.286 55.257 54.000 -0.048 0.000 0.842 155 D CB 0.129 40.901 40.800 -0.046 0.000 0.947 155 D HN 0.609 nan 8.370 nan 0.000 0.509 156 S N -0.056 115.535 115.700 -0.181 0.000 3.085 156 S HA -0.203 4.267 4.470 0.000 0.000 0.635 156 S C -2.356 172.037 174.600 -0.345 0.000 2.922 156 S CA 0.047 58.005 58.200 -0.403 0.000 3.129 156 S CB -1.496 61.575 63.200 -0.216 0.000 0.332 156 S HN 0.196 nan 8.310 nan 0.000 1.789 157 P HA 0.616 nan 4.420 nan 0.000 0.284 157 P C -1.190 175.849 177.300 -0.436 0.000 1.258 157 P CA -0.438 62.487 63.100 -0.292 0.000 0.824 157 P CB 0.317 31.939 31.700 -0.129 0.000 1.038 158 Y N 0.606 120.886 120.300 -0.032 0.000 2.330 158 Y HA 0.415 4.965 4.550 0.000 0.000 0.336 158 Y C 1.406 177.258 175.900 -0.080 0.000 1.036 158 Y CA -0.261 57.822 58.100 -0.029 0.000 1.125 158 Y CB 1.257 39.739 38.460 0.038 0.000 1.194 158 Y HN 0.118 nan 8.280 nan 0.000 0.469 162 L N 5.994 127.326 121.223 0.181 0.000 2.362 162 L HA 0.630 4.970 4.340 0.000 0.000 0.275 162 L C -1.454 175.436 176.870 0.035 0.000 0.998 162 L CA -0.445 54.477 54.840 0.137 0.000 0.820 162 L CB 1.584 43.648 42.059 0.008 0.000 1.270 162 L HN 0.632 nan 8.230 nan 0.000 0.415 163 I N 4.323 124.909 120.570 0.026 0.000 2.404 163 I HA 0.478 4.648 4.170 0.000 0.000 0.293 163 I C -0.676 175.427 176.117 -0.023 0.000 0.992 163 I CA -0.786 60.488 61.300 -0.044 0.000 1.149 163 I CB 1.738 39.676 38.000 -0.103 0.000 1.315 163 I HN 0.498 nan 8.210 nan 0.000 0.446 164 K N 4.572 124.979 120.400 0.012 0.000 2.545 164 K HA 0.432 4.752 4.320 0.000 0.000 0.252 164 K C -1.684 174.989 176.600 0.121 0.000 0.948 164 K CA -0.370 56.002 56.287 0.141 0.000 0.827 164 K CB 1.110 33.769 32.500 0.265 0.000 1.128 164 K HN 0.450 nan 8.250 nan 0.000 0.429 165 D N 4.628 125.128 120.400 0.167 0.000 2.323 165 D HA 0.338 4.978 4.640 0.000 0.000 0.242 165 D C -0.636 175.782 176.300 0.198 0.000 1.347 165 D CA -0.086 54.024 54.000 0.184 0.000 0.988 165 D CB 0.240 41.172 40.800 0.220 0.000 1.314 165 D HN 0.701 nan 8.370 nan 0.000 0.564 166 K N 1.090 121.579 120.400 0.149 0.000 1.791 166 K HA -0.230 4.090 4.320 0.000 0.000 0.140 166 K C 1.311 177.959 176.600 0.080 0.000 1.312 166 K CA 1.507 57.858 56.287 0.106 0.000 0.382 166 K CB -1.440 31.114 32.500 0.089 0.000 0.635 166 K HN 0.410 nan 8.250 nan 0.000 0.838 167 G N 0.048 108.862 108.800 0.024 0.000 2.534 167 G HA2 -0.133 3.827 3.960 0.000 0.000 0.217 167 G HA3 -0.133 3.827 3.960 0.000 0.000 0.217 167 G C 0.187 175.014 174.900 -0.121 0.000 1.128 167 G CA 0.711 45.741 45.100 -0.117 0.000 0.784 167 G HN 0.375 nan 8.290 nan 0.000 0.542 168 Y N 0.746 121.017 120.300 -0.048 0.000 2.335 168 Y HA 0.489 5.039 4.550 0.000 0.000 0.331 168 Y C -0.544 175.442 175.900 0.143 0.000 1.094 168 Y CA -0.817 57.304 58.100 0.034 0.000 1.253 168 Y CB 1.333 39.855 38.460 0.103 0.000 1.203 168 Y HN -0.113 nan 8.280 nan 0.000 0.508 169 V N 6.548 126.169 119.914 -0.488 0.000 2.760 169 V HA 0.307 4.427 4.120 0.000 0.000 0.309 169 V C -1.131 174.696 176.094 -0.445 0.000 1.077 169 V CA -0.896 61.268 62.300 -0.226 0.000 0.910 169 V CB 1.804 33.793 31.823 0.276 0.000 1.008 169 V HN 0.809 nan 8.190 nan 0.000 0.424 170 H N 4.007 122.885 119.070 -0.320 0.000 2.771 170 H HA 0.594 5.150 4.556 0.000 0.000 0.361 170 H C -2.303 173.068 175.328 0.072 0.000 1.108 170 H CA -0.488 55.483 56.048 -0.127 0.000 1.201 170 H CB 2.164 31.906 29.762 -0.032 0.000 1.681 170 H HN 0.556 nan 8.280 nan 0.000 0.534 171 F N 3.661 123.408 119.950 -0.338 0.000 2.556 171 F HA 0.497 5.024 4.527 0.000 0.000 0.314 171 F C -1.182 174.494 175.800 -0.207 0.000 1.106 171 F CA -0.432 57.456 58.000 -0.187 0.000 0.911 171 F CB 1.729 40.625 39.000 -0.173 0.000 1.190 171 F HN 0.515 nan 8.300 nan 0.000 0.448 172 S N 5.661 120.929 115.700 -0.720 0.000 2.588 172 S HA 0.859 5.329 4.470 0.000 0.000 0.275 172 S C -1.373 172.734 174.600 -0.822 0.000 1.130 172 S CA -0.822 56.986 58.200 -0.654 0.000 0.855 172 S CB 1.924 65.027 63.200 -0.162 0.000 1.116 172 S HN 0.583 nan 8.310 nan 0.000 0.472 173 I N 1.624 121.861 120.570 -0.556 0.000 2.499 173 I HA 0.421 4.591 4.170 0.000 0.000 0.288 173 I C -0.661 175.344 176.117 -0.186 0.000 1.048 173 I CA -0.752 60.312 61.300 -0.394 0.000 1.062 173 I CB 1.758 39.541 38.000 -0.361 0.000 1.238 173 I HN 0.796 nan 8.210 nan 0.000 0.426 174 N N 4.519 123.148 118.700 -0.118 0.000 2.721 174 N HA -0.211 4.529 4.740 0.000 0.000 0.249 174 N C 0.878 176.349 175.510 -0.064 0.000 1.072 174 N CA 1.567 54.581 53.050 -0.059 0.000 0.710 174 N CB -0.923 37.566 38.487 0.003 0.000 0.993 174 N HN 1.171 nan 8.380 nan 0.000 0.547 175 G N -2.231 106.518 108.800 -0.085 0.000 2.176 175 G HA2 -0.315 3.645 3.960 0.000 0.000 0.253 175 G HA3 -0.315 3.645 3.960 0.000 0.000 0.253 175 G C -0.086 174.784 174.900 -0.050 0.000 0.979 175 G CA 0.369 45.435 45.100 -0.057 0.000 0.641 175 G HN 0.577 nan 8.290 nan 0.000 0.530 176 L N 2.316 123.490 121.223 -0.082 0.000 2.257 176 L HA 0.691 5.031 4.340 0.000 0.000 0.290 176 L C -2.090 174.714 176.870 -0.111 0.000 1.044 176 L CA -2.354 52.440 54.840 -0.076 0.000 0.810 176 L CB 0.916 42.926 42.059 -0.082 0.000 1.193 176 L HN -0.128 nan 8.230 nan 0.000 0.425 177 P HA 0.072 nan 4.420 nan 0.000 0.268 177 P C 0.086 177.291 177.300 -0.158 0.000 1.204 177 P CA 0.027 63.093 63.100 -0.056 0.000 0.768 177 P CB 0.671 32.423 31.700 0.086 0.000 0.842 178 I N 2.691 123.103 120.570 -0.262 0.000 3.194 178 I HA 0.182 4.352 4.170 0.000 0.000 0.271 178 I C 0.781 176.844 176.117 -0.089 0.000 1.150 178 I CA 0.870 62.064 61.300 -0.177 0.000 1.440 178 I CB -0.759 37.109 38.000 -0.221 0.000 1.276 178 I HN 0.247 nan 8.210 nan 0.000 0.457 179 L N -1.769 119.385 121.223 -0.116 0.000 2.671 179 L HA 0.716 5.056 4.340 0.000 0.000 0.259 179 L C -0.793 175.987 176.870 -0.150 0.000 1.021 179 L CA -0.675 54.124 54.840 -0.068 0.000 0.871 179 L CB 2.113 44.177 42.059 0.008 0.000 1.472 179 L HN 0.029 nan 8.230 nan 0.000 0.410 180 E N -0.330 119.853 120.200 -0.028 0.000 2.390 180 E HA 0.648 4.998 4.350 0.000 0.000 0.277 180 E C -2.277 174.435 176.600 0.187 0.000 0.939 180 E CA -0.512 55.902 56.400 0.024 0.000 0.769 180 E CB 2.297 32.079 29.700 0.136 0.000 1.251 180 E HN 0.702 nan 8.360 nan 0.000 0.450 184 D N 2.329 122.596 120.400 -0.221 0.000 2.371 184 D HA 0.168 4.808 4.640 0.000 0.000 0.221 184 D C 1.594 177.842 176.300 -0.087 0.000 0.986 184 D CA 0.852 54.776 54.000 -0.127 0.000 0.899 184 D CB -0.179 40.565 40.800 -0.094 0.000 0.902 184 D HN 0.730 nan 8.370 nan 0.000 0.530 185 G N -0.132 108.623 108.800 -0.076 0.000 2.153 185 G HA2 -0.307 3.654 3.960 0.000 0.000 0.252 185 G HA3 -0.307 3.654 3.960 0.000 0.000 0.252 185 G C 0.763 175.648 174.900 -0.026 0.000 0.994 185 G CA 0.839 45.920 45.100 -0.031 0.000 0.698 185 G HN 0.916 nan 8.290 nan 0.000 0.521 186 S N -2.930 112.739 115.700 -0.052 0.000 2.911 186 S HA 0.371 4.841 4.470 0.000 0.000 0.261 186 S C 1.137 175.670 174.600 -0.112 0.000 1.021 186 S CA 1.071 59.235 58.200 -0.060 0.000 1.222 186 S CB 0.660 63.827 63.200 -0.055 0.000 1.171 186 S HN 0.276 nan 8.310 nan 0.000 0.669 187 T N 0.437 114.885 114.554 -0.176 0.000 3.071 187 T HA 0.273 4.623 4.350 0.000 0.000 0.239 187 T C -0.395 174.000 174.700 -0.509 0.000 0.997 187 T CA 0.596 62.456 62.100 -0.401 0.000 1.134 187 T CB -0.096 68.430 68.868 -0.570 0.000 0.928 187 T HN 0.433 nan 8.240 nan 0.000 0.453 188 Y N 1.583 121.846 120.300 -0.061 0.000 2.578 188 Y HA 0.561 5.111 4.550 0.000 0.000 0.317 188 Y C 0.995 176.897 175.900 0.003 0.000 0.940 188 Y CA -0.879 57.148 58.100 -0.122 0.000 1.174 188 Y CB 0.298 38.633 38.460 -0.209 0.000 1.198 188 Y HN 0.399 nan 8.280 nan 0.000 0.597 189 G N 0.769 109.634 108.800 0.108 0.000 2.796 189 G HA2 -0.183 3.777 3.960 0.000 0.000 0.571 189 G HA3 -0.183 3.777 3.960 0.000 0.000 0.571 189 G C -2.917 172.033 174.900 0.083 0.000 1.370 189 G CA -1.519 43.638 45.100 0.095 0.000 0.856 189 G HN 0.090 nan 8.290 nan 0.000 0.538 190 P HA 0.341 nan 4.420 nan 0.000 0.267 190 P C 0.575 177.916 177.300 0.068 0.000 1.200 190 P CA -0.481 62.650 63.100 0.051 0.000 0.772 190 P CB 0.596 32.322 31.700 0.042 0.000 0.855 191 V N 3.696 123.638 119.914 0.047 0.000 2.763 191 V HA -0.035 4.085 4.120 0.000 0.000 0.306 191 V C 0.820 176.956 176.094 0.071 0.000 1.059 191 V CA 0.234 62.565 62.300 0.052 0.000 1.138 191 V CB -0.241 31.591 31.823 0.015 0.000 0.940 191 V HN 0.319 nan 8.190 nan 0.000 0.489 192 L N 4.747 126.028 121.223 0.095 0.000 2.418 192 L HA 0.407 4.747 4.340 0.000 0.000 0.265 192 L C 1.178 178.102 176.870 0.090 0.000 1.143 192 L CA 0.011 54.903 54.840 0.086 0.000 0.809 192 L CB 1.285 43.395 42.059 0.084 0.000 1.124 192 L HN 0.981 nan 8.230 nan 0.000 0.456 193 T N -0.982 113.622 114.554 0.084 0.000 3.409 193 T HA 0.189 4.539 4.350 0.000 0.000 0.188 193 T C 0.305 175.075 174.700 0.117 0.000 0.929 193 T CA -0.468 61.690 62.100 0.096 0.000 1.184 193 T CB 0.089 69.002 68.868 0.075 0.000 1.570 193 T HN 0.539 nan 8.240 nan 0.000 0.367 194 K N 0.948 121.405 120.400 0.094 0.000 2.148 194 K HA 0.728 5.048 4.320 0.000 0.000 0.239 194 K C 0.255 176.909 176.600 0.091 0.000 1.018 194 K CA -0.548 55.803 56.287 0.107 0.000 0.923 194 K CB 1.106 33.651 32.500 0.074 0.000 1.117 194 K HN 0.886 nan 8.250 nan 0.000 0.477 195 G N -0.200 108.661 108.800 0.102 0.000 2.341 195 G HA2 0.111 4.072 3.960 0.000 0.000 0.293 195 G HA3 0.111 4.072 3.960 0.000 0.000 0.293 195 G C -1.638 173.327 174.900 0.108 0.000 1.298 195 G CA -1.008 44.126 45.100 0.057 0.000 0.868 195 G HN 0.397 nan 8.290 nan 0.000 0.540 196 K N -0.410 120.016 120.400 0.045 0.000 2.090 196 K HA 0.676 4.996 4.320 0.000 0.000 0.250 196 K C -0.139 176.718 176.600 0.429 0.000 1.004 196 K CA -0.428 55.941 56.287 0.136 0.000 0.919 196 K CB 1.409 33.847 32.500 -0.103 0.000 1.045 196 K HN 0.454 nan 8.250 nan 0.000 0.471 197 I N 0.292 121.162 120.570 0.500 0.000 2.433 197 I HA 0.403 4.573 4.170 0.000 0.000 0.292 197 I C 0.247 176.484 176.117 0.200 0.000 1.001 197 I CA -0.625 60.898 61.300 0.373 0.000 1.119 197 I CB 2.232 40.418 38.000 0.311 0.000 1.289 197 I HN 0.614 nan 8.210 nan 0.000 0.438 198 G N 4.770 113.455 108.800 -0.191 0.000 2.612 198 G HA2 0.703 4.663 3.960 0.000 0.000 0.298 198 G HA3 0.703 4.663 3.960 0.000 0.000 0.298 198 G C -1.589 172.926 174.900 -0.642 0.000 1.336 198 G CA -0.416 44.305 45.100 -0.631 0.000 0.953 198 G HN 0.326 nan 8.290 nan 0.000 0.482 199 F N 0.818 120.556 119.950 -0.354 0.000 2.361 199 F HA 0.545 5.072 4.527 0.000 0.000 0.364 199 F C 0.754 176.473 175.800 -0.133 0.000 1.117 199 F CA -0.765 57.099 58.000 -0.226 0.000 1.071 199 F CB 1.905 40.764 39.000 -0.235 0.000 1.188 199 F HN 0.283 nan 8.300 nan 0.000 0.464 200 R N 2.997 123.437 120.500 -0.100 0.000 2.604 200 R HA 0.616 4.957 4.340 0.000 0.000 0.287 200 R C -0.893 175.177 176.300 -0.384 0.000 0.970 200 R CA -0.327 55.610 56.100 -0.271 0.000 0.946 200 R CB 1.482 31.694 30.300 -0.147 0.000 1.127 200 R HN 0.776 nan 8.270 nan 0.000 0.473 207 A N 1.797 124.610 122.820 -0.013 0.000 2.587 207 A HA 0.832 5.152 4.320 0.000 0.000 0.293 207 A C -1.365 176.030 177.584 -0.315 0.000 1.087 207 A CA -0.674 51.207 52.037 -0.259 0.000 0.692 207 A CB 1.798 20.654 19.000 -0.241 0.000 1.291 207 A HN 0.226 nan 8.150 nan 0.000 0.407 208 V N 0.998 120.559 119.914 -0.589 0.000 2.513 208 V HA 0.600 4.720 4.120 0.000 0.000 0.299 208 V C -1.384 174.433 176.094 -0.462 0.000 1.035 208 V CA -0.319 61.684 62.300 -0.494 0.000 0.889 208 V CB 1.215 32.702 31.823 -0.561 0.000 0.988 208 V HN 0.749 nan 8.190 nan 0.000 0.440 209 Y N 3.449 123.725 120.300 -0.040 0.000 2.462 209 Y HA 0.807 5.357 4.550 0.000 0.000 0.346 209 Y C 0.274 176.233 175.900 0.098 0.000 0.976 209 Y CA -0.901 57.276 58.100 0.129 0.000 1.044 209 Y CB 2.076 40.584 38.460 0.082 0.000 1.230 209 Y HN 0.459 nan 8.280 nan 0.000 0.455 210 R N 0.486 121.189 120.500 0.338 0.000 2.739 210 R HA 0.274 4.614 4.340 0.000 0.000 0.271 210 R C -1.707 174.792 176.300 0.332 0.000 1.010 210 R CA -1.162 55.095 56.100 0.262 0.000 0.897 210 R CB 1.932 32.330 30.300 0.164 0.000 1.236 210 R HN 0.745 nan 8.270 nan 0.000 0.466 211 D N 1.768 122.335 120.400 0.278 0.000 2.890 211 D HA -0.242 4.398 4.640 0.000 0.000 0.226 211 D C -0.789 175.774 176.300 0.437 0.000 1.207 211 D CA 1.086 55.256 54.000 0.284 0.000 0.764 211 D CB -0.720 40.203 40.800 0.205 0.000 0.948 211 D HN 0.202 nan 8.370 nan 0.000 0.404 212 F N 1.028 121.177 119.950 0.332 0.000 2.424 212 F HA 0.484 5.011 4.527 0.000 0.000 0.356 212 F C -0.076 175.953 175.800 0.382 0.000 1.110 212 F CA -1.087 57.186 58.000 0.454 0.000 1.161 212 F CB 0.725 40.036 39.000 0.519 0.000 1.115 212 F HN 0.210 nan 8.300 nan 0.000 0.507 213 A N 5.196 128.039 122.820 0.038 0.000 2.498 213 A HA 0.827 5.147 4.320 0.000 0.000 0.298 213 A C -1.865 175.623 177.584 -0.160 0.000 1.075 213 A CA -0.722 51.246 52.037 -0.115 0.000 0.714 213 A CB 1.759 20.824 19.000 0.107 0.000 1.299 213 A HN 0.600 nan 8.150 nan 0.000 0.407 214 V N 2.134 121.928 119.914 -0.200 0.000 2.525 214 V HA 0.487 4.607 4.120 0.000 0.000 0.299 214 V C -0.928 175.100 176.094 -0.110 0.000 1.034 214 V CA -0.370 61.812 62.300 -0.196 0.000 0.863 214 V CB 1.428 32.918 31.823 -0.555 0.000 0.999 214 V HN 1.011 nan 8.190 nan 0.000 0.423 215 H N 1.430 120.491 119.070 -0.014 0.000 2.710 215 H HA 0.565 5.121 4.556 0.000 0.000 0.361 215 H C -0.231 175.123 175.328 0.044 0.000 1.175 215 H CA -0.641 55.426 56.048 0.031 0.000 1.206 215 H CB 1.342 31.127 29.762 0.038 0.000 1.750 215 H HN 0.604 nan 8.280 nan 0.000 0.553 216 Q N 0.542 120.458 119.800 0.195 0.000 2.352 216 Q HA 0.488 4.828 4.340 0.000 0.000 0.260 216 Q C -0.578 175.516 176.000 0.158 0.000 0.976 216 Q CA -0.554 55.339 55.803 0.150 0.000 0.881 216 Q CB 1.070 29.886 28.738 0.130 0.000 1.235 216 Q HN 0.634 nan 8.270 nan 0.000 0.419 217 A N 2.572 125.480 122.820 0.146 0.000 2.252 217 A HA 0.464 4.784 4.320 0.000 0.000 0.309 217 A C -0.538 177.202 177.584 0.260 0.000 1.285 217 A CA -0.550 51.593 52.037 0.177 0.000 0.900 217 A CB 0.563 19.607 19.000 0.073 0.000 1.157 217 A HN 0.483 nan 8.150 nan 0.000 0.536 218 V N 4.756 124.826 119.914 0.261 0.000 2.370 218 V HA 0.313 4.433 4.120 0.000 0.000 0.283 218 V C 0.185 176.347 176.094 0.113 0.000 1.023 218 V CA -0.899 61.505 62.300 0.173 0.000 0.857 218 V CB 1.332 33.215 31.823 0.099 0.000 0.985 218 V HN 0.873 nan 8.190 nan 0.000 0.443 219 R N 4.488 124.978 120.500 -0.016 0.000 2.370 219 R HA 0.318 4.658 4.340 0.000 0.000 0.309 219 R C 0.373 176.557 176.300 -0.193 0.000 1.059 219 R CA 0.009 55.939 56.100 -0.283 0.000 0.981 219 R CB 0.474 30.632 30.300 -0.236 0.000 0.972 219 R HN 0.655 nan 8.270 nan 0.000 0.437 220 R N 0.000 120.357 120.500 -0.238 0.000 2.786 220 R HA 0.000 4.340 4.340 0.000 0.000 0.208 220 R CA 0.000 56.016 56.100 -0.140 0.000 0.921 220 R CB 0.000 30.228 30.300 -0.120 0.000 0.687 220 R HN 0.000 nan 8.270 nan 0.000 0.535