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 1jlv_1_F DATA FIRST_RESID 1 DATA SEQUENCE MDFYYLPGSA PCRAVQMTAA AVGVELNLKL TNLMAGEHMK PEFLKINPQH DATA SEQUENCE CIPTLVDNGF ALWESRAICT YLAEKYGKDD KLYPKDPQKR AVVNQRLYFD DATA SEQUENCE MGTLYQRFAD YYYPQIFAKQ PANAENEKKM KDAVDFLNTF LDGHKYVAGD DATA SEQUENCE SLTIADLTVL ATVSTYDVAG FELAKYPHVA AWYERTRKEA PGAAINEAGI DATA SEQUENCE EEFRKYF 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.332 176.300 0.053 0.000 1.140 1 M CA 0.000 55.331 55.300 0.052 0.000 0.988 1 M CB 0.000 32.608 32.600 0.012 0.000 1.302 2 D N 3.758 124.208 120.400 0.082 0.000 2.302 2 D HA 0.399 5.039 4.640 -0.000 0.000 0.248 2 D C -1.283 175.105 176.300 0.146 0.000 1.094 2 D CA 0.483 54.508 54.000 0.040 0.000 0.897 2 D CB 1.317 42.121 40.800 0.007 0.000 1.200 2 D HN 0.452 nan 8.370 nan 0.000 0.429 3 F N 3.142 123.007 119.950 -0.142 0.000 2.610 3 F HA 0.258 4.785 4.527 -0.000 0.000 0.355 3 F C -1.462 174.339 175.800 0.002 0.000 1.140 3 F CA -0.979 57.003 58.000 -0.030 0.000 1.037 3 F CB 0.274 39.216 39.000 -0.097 0.000 1.287 3 F HN 0.140 nan 8.300 nan 0.000 0.457 4 Y N 7.131 127.382 120.300 -0.082 0.000 2.393 4 Y HA 0.382 4.931 4.550 -0.000 0.000 0.338 4 Y C -0.119 175.632 175.900 -0.249 0.000 1.029 4 Y CA 0.045 58.142 58.100 -0.005 0.000 1.239 4 Y CB 0.121 38.721 38.460 0.234 0.000 1.170 4 Y HN 0.630 nan 8.280 nan 0.000 0.515 5 Y N 0.899 120.985 120.300 -0.356 0.000 2.853 5 Y HA 0.807 5.357 4.550 -0.000 0.000 0.326 5 Y C -2.549 173.263 175.900 -0.147 0.000 1.384 5 Y CA -1.714 56.144 58.100 -0.403 0.000 1.077 5 Y CB 1.189 39.174 38.460 -0.792 0.000 1.395 5 Y HN 0.276 nan 8.280 nan 0.000 0.451 6 L N 2.557 123.473 121.223 -0.513 0.000 2.470 6 L HA 0.519 4.859 4.340 -0.000 0.000 0.268 6 L C -2.034 174.776 176.870 -0.100 0.000 0.964 6 L CA -2.582 51.987 54.840 -0.451 0.000 0.839 6 L CB 2.389 44.357 42.059 -0.152 0.000 1.276 6 L HN 0.553 nan 8.230 nan 0.000 0.403 7 P HA -0.096 nan 4.420 nan 0.000 0.218 7 P C 1.112 178.546 177.300 0.224 0.000 1.148 7 P CA 1.416 64.661 63.100 0.241 0.000 0.822 7 P CB 0.403 32.234 31.700 0.218 0.000 0.784 8 G N -0.333 108.605 108.800 0.230 0.000 2.572 8 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.216 8 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.216 8 G C 0.772 175.873 174.900 0.335 0.000 1.133 8 G CA 0.055 45.370 45.100 0.358 0.000 0.791 8 G HN 0.391 nan 8.290 nan 0.000 0.538 9 S N 0.479 116.337 115.700 0.263 0.000 2.488 9 S HA 0.460 4.930 4.470 -0.000 0.000 0.278 9 S C 1.728 176.402 174.600 0.123 0.000 1.259 9 S CA 0.273 58.598 58.200 0.209 0.000 1.061 9 S CB 1.080 64.378 63.200 0.164 0.000 0.910 9 S HN 0.431 nan 8.310 nan 0.000 0.491 10 A N 8.261 131.108 122.820 0.046 0.000 1.883 10 A HA 0.037 4.357 4.320 -0.000 0.000 0.217 10 A C -0.089 177.469 177.584 -0.044 0.000 1.186 10 A CA 1.301 53.314 52.037 -0.039 0.000 0.624 10 A CB -1.602 17.329 19.000 -0.114 0.000 0.822 10 A HN 0.791 nan 8.150 nan 0.000 0.444 11 P HA -0.112 nan 4.420 nan 0.000 0.220 11 P C 1.376 178.743 177.300 0.112 0.000 1.148 11 P CA 1.325 64.399 63.100 -0.044 0.000 0.803 11 P CB -0.369 31.291 31.700 -0.068 0.000 0.782 12 C N -0.288 119.118 119.300 0.178 0.000 2.466 12 C HA 0.063 4.523 4.460 -0.000 0.000 0.278 12 C C 2.917 178.126 174.990 0.364 0.000 1.288 12 C CA 0.437 59.672 59.018 0.362 0.000 1.722 12 C CB -1.534 26.408 27.740 0.336 0.000 2.017 12 C HN 0.241 nan 8.230 nan 0.000 0.488 13 R N 1.034 121.669 120.500 0.224 0.000 2.120 13 R HA -0.076 4.264 4.340 -0.000 0.000 0.234 13 R C 2.325 178.687 176.300 0.102 0.000 1.123 13 R CA 1.379 57.575 56.100 0.161 0.000 0.975 13 R CB -0.355 30.017 30.300 0.118 0.000 0.866 13 R HN 0.561 nan 8.270 nan 0.000 0.446 14 A N 0.554 123.426 122.820 0.087 0.000 1.877 14 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 14 A C 2.285 179.893 177.584 0.039 0.000 1.186 14 A CA 1.347 53.418 52.037 0.056 0.000 0.620 14 A CB -0.483 18.538 19.000 0.036 0.000 0.822 14 A HN 0.117 nan 8.150 nan 0.000 0.443 15 V N -0.009 119.945 119.914 0.066 0.000 2.407 15 V HA -0.305 3.814 4.120 -0.000 0.000 0.248 15 V C 2.615 178.606 176.094 -0.172 0.000 1.055 15 V CA 2.194 64.483 62.300 -0.019 0.000 1.049 15 V CB -0.903 30.964 31.823 0.073 0.000 0.662 15 V HN 0.629 nan 8.190 nan 0.000 0.455 16 Q N -0.905 118.813 119.800 -0.137 0.000 2.124 16 Q HA -0.159 4.181 4.340 -0.000 0.000 0.202 16 Q C 2.292 178.225 176.000 -0.111 0.000 0.977 16 Q CA 1.590 57.279 55.803 -0.191 0.000 0.850 16 Q CB -0.183 28.518 28.738 -0.061 0.000 0.901 16 Q HN 0.576 nan 8.270 nan 0.000 0.429 17 M N -0.487 119.088 119.600 -0.043 0.000 2.200 17 M HA -0.116 4.364 4.480 -0.000 0.000 0.265 17 M C 2.096 178.376 176.300 -0.034 0.000 1.066 17 M CA 1.189 56.475 55.300 -0.024 0.000 1.127 17 M CB -0.140 32.468 32.600 0.014 0.000 1.379 17 M HN 0.146 nan 8.290 nan 0.000 0.420 18 T N 0.917 115.447 114.554 -0.040 0.000 2.746 18 T HA -0.081 4.269 4.350 -0.000 0.000 0.267 18 T C 1.895 176.556 174.700 -0.065 0.000 1.039 18 T CA 1.536 63.612 62.100 -0.040 0.000 1.142 18 T CB -0.273 68.572 68.868 -0.037 0.000 0.866 18 T HN 0.482 nan 8.240 nan 0.000 0.444 19 A N 1.399 124.150 122.820 -0.114 0.000 1.902 19 A HA 0.146 4.466 4.320 -0.000 0.000 0.217 19 A C 2.626 180.142 177.584 -0.113 0.000 1.181 19 A CA 1.832 53.784 52.037 -0.142 0.000 0.623 19 A CB -1.056 17.802 19.000 -0.237 0.000 0.818 19 A HN 0.504 nan 8.150 nan 0.000 0.443 20 A N -0.126 122.634 122.820 -0.100 0.000 1.902 20 A HA 0.169 4.489 4.320 -0.000 0.000 0.217 20 A C 2.508 180.062 177.584 -0.050 0.000 1.181 20 A CA 2.053 54.046 52.037 -0.073 0.000 0.623 20 A CB -1.018 17.946 19.000 -0.060 0.000 0.818 20 A HN 1.057 nan 8.150 nan 0.000 0.443 21 A N -0.114 122.683 122.820 -0.038 0.000 1.902 21 A HA -0.028 4.292 4.320 -0.000 0.000 0.217 21 A C 2.180 179.752 177.584 -0.020 0.000 1.181 21 A CA 2.187 54.211 52.037 -0.021 0.000 0.623 21 A CB -1.076 17.919 19.000 -0.008 0.000 0.818 21 A HN 1.169 nan 8.150 nan 0.000 0.443 22 V N -3.695 116.204 119.914 -0.025 0.000 3.541 22 V HA 0.477 4.597 4.120 -0.000 0.000 0.267 22 V C 1.369 177.448 176.094 -0.025 0.000 1.213 22 V CA 0.681 62.973 62.300 -0.012 0.000 1.149 22 V CB -0.996 30.831 31.823 0.005 0.000 0.822 22 V HN 1.613 nan 8.190 nan 0.000 0.462 23 G N 0.227 108.998 108.800 -0.050 0.000 2.212 23 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.255 23 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.255 23 G C -0.154 174.687 174.900 -0.097 0.000 1.062 23 G CA 0.102 45.166 45.100 -0.060 0.000 0.815 23 G HN 0.881 nan 8.290 nan 0.000 0.497 24 V N 0.810 120.640 119.914 -0.141 0.000 2.370 24 V HA 0.465 4.585 4.120 -0.000 0.000 0.283 24 V C 0.197 176.171 176.094 -0.199 0.000 1.023 24 V CA -1.167 60.997 62.300 -0.227 0.000 0.857 24 V CB 1.748 33.365 31.823 -0.343 0.000 0.985 24 V HN 0.324 nan 8.190 nan 0.000 0.443 25 E N 4.679 124.773 120.200 -0.178 0.000 2.338 25 E HA 0.488 4.838 4.350 -0.000 0.000 0.272 25 E C -0.674 175.832 176.600 -0.156 0.000 1.029 25 E CA -0.120 56.193 56.400 -0.145 0.000 0.872 25 E CB 1.642 31.279 29.700 -0.105 0.000 1.015 25 E HN 0.475 nan 8.360 nan 0.000 0.417 26 L N 2.180 123.308 121.223 -0.157 0.000 2.333 26 L HA 0.404 4.744 4.340 -0.000 0.000 0.269 26 L C 0.165 176.984 176.870 -0.085 0.000 1.010 26 L CA -0.737 54.016 54.840 -0.145 0.000 0.818 26 L CB 1.403 43.300 42.059 -0.270 0.000 1.306 26 L HN 0.295 nan 8.230 nan 0.000 0.430 27 N N 2.163 120.841 118.700 -0.038 0.000 2.527 27 N HA 0.343 5.083 4.740 -0.000 0.000 0.236 27 N C -1.142 174.358 175.510 -0.016 0.000 0.999 27 N CA -0.743 52.291 53.050 -0.028 0.000 0.935 27 N CB 0.973 39.447 38.487 -0.023 0.000 1.132 27 N HN 0.252 nan 8.380 nan 0.000 0.511 28 L N 2.938 124.141 121.223 -0.032 0.000 2.500 28 L HA 0.081 4.421 4.340 -0.000 0.000 0.272 28 L C 0.373 177.294 176.870 0.084 0.000 1.149 28 L CA 0.684 55.493 54.840 -0.052 0.000 0.897 28 L CB -0.014 41.937 42.059 -0.181 0.000 1.178 28 L HN 0.328 nan 8.230 nan 0.000 0.473 29 K N 5.224 125.684 120.400 0.098 0.000 2.473 29 K HA 0.335 4.655 4.320 -0.000 0.000 0.246 29 K C -0.652 176.040 176.600 0.154 0.000 1.011 29 K CA -0.635 55.661 56.287 0.015 0.000 0.984 29 K CB 1.158 33.423 32.500 -0.391 0.000 1.250 29 K HN 0.460 nan 8.250 nan 0.000 0.454 30 L N 2.855 124.166 121.223 0.146 0.000 2.615 30 L HA 0.015 4.354 4.340 -0.000 0.000 0.271 30 L C -0.287 176.533 176.870 -0.084 0.000 1.183 30 L CA 0.931 55.697 54.840 -0.125 0.000 0.933 30 L CB 0.295 42.301 42.059 -0.089 0.000 1.199 30 L HN 0.581 nan 8.230 nan 0.000 0.487 31 T N 3.888 118.353 114.554 -0.149 0.000 2.821 31 T HA 0.130 4.480 4.350 -0.000 0.000 0.307 31 T C 0.112 174.718 174.700 -0.156 0.000 1.034 31 T CA -0.439 61.617 62.100 -0.074 0.000 0.953 31 T CB 0.366 69.235 68.868 0.000 0.000 0.968 31 T HN 0.501 nan 8.240 nan 0.000 0.462 32 N N 3.846 122.481 118.700 -0.109 0.000 2.402 32 N HA 0.169 4.909 4.740 -0.000 0.000 0.259 32 N C 1.300 176.737 175.510 -0.123 0.000 1.167 32 N CA -0.328 52.657 53.050 -0.109 0.000 0.949 32 N CB 0.276 38.724 38.487 -0.064 0.000 1.212 32 N HN 0.540 nan 8.380 nan 0.000 0.493 33 L N 3.320 124.412 121.223 -0.219 0.000 2.093 33 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 33 L C 2.411 179.233 176.870 -0.080 0.000 1.085 33 L CA 0.931 55.579 54.840 -0.320 0.000 0.755 33 L CB -0.323 41.426 42.059 -0.516 0.000 0.904 33 L HN 0.717 nan 8.230 nan 0.000 0.435 34 M N 0.277 119.812 119.600 -0.108 0.000 2.108 34 M HA -0.175 4.305 4.480 -0.000 0.000 0.261 34 M C 1.943 178.208 176.300 -0.058 0.000 1.066 34 M CA 2.043 57.289 55.300 -0.089 0.000 1.107 34 M CB -0.063 32.490 32.600 -0.079 0.000 1.356 34 M HN 0.235 nan 8.290 nan 0.000 0.406 35 A N -0.169 122.623 122.820 -0.047 0.000 2.259 35 A HA 0.345 4.665 4.320 -0.000 0.000 0.208 35 A C 1.341 178.898 177.584 -0.045 0.000 1.201 35 A CA 0.562 52.573 52.037 -0.044 0.000 0.824 35 A CB -1.204 17.773 19.000 -0.038 0.000 0.838 35 A HN 0.805 nan 8.150 nan 0.000 0.485 36 G N 0.189 108.980 108.800 -0.015 0.000 2.305 36 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.287 36 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.287 36 G C 0.415 175.250 174.900 -0.109 0.000 1.036 36 G CA 0.665 45.715 45.100 -0.083 0.000 0.887 36 G HN 0.706 nan 8.290 nan 0.000 0.505 37 E N -0.448 119.747 120.200 -0.008 0.000 2.418 37 E HA -0.101 4.249 4.350 -0.000 0.000 0.197 37 E C 1.931 178.400 176.600 -0.219 0.000 1.026 37 E CA 0.931 57.291 56.400 -0.068 0.000 0.862 37 E CB -0.111 29.573 29.700 -0.027 0.000 0.799 37 E HN 0.934 nan 8.360 nan 0.000 0.518 38 H N -0.687 118.042 119.070 -0.567 0.000 2.548 38 H HA 0.171 4.727 4.556 -0.000 0.000 0.265 38 H C 1.275 176.240 175.328 -0.605 0.000 0.969 38 H CA 0.237 55.596 56.048 -1.149 0.000 1.155 38 H CB -0.111 29.064 29.762 -0.978 0.000 1.394 38 H HN 0.141 nan 8.280 nan 0.000 0.570 39 M N 0.610 119.808 119.600 -0.670 0.000 2.346 39 M HA 0.209 4.689 4.480 -0.000 0.000 0.280 39 M C -0.031 176.123 176.300 -0.243 0.000 1.075 39 M CA -0.061 54.931 55.300 -0.513 0.000 0.989 39 M CB 0.808 32.992 32.600 -0.692 0.000 1.447 39 M HN -0.073 nan 8.290 nan 0.000 0.511 40 K N 0.956 121.268 120.400 -0.147 0.000 2.202 40 K HA 0.155 4.475 4.320 -0.000 0.000 0.264 40 K C -1.804 174.793 176.600 -0.005 0.000 1.010 40 K CA -1.528 54.724 56.287 -0.058 0.000 0.940 40 K CB 0.506 32.996 32.500 -0.017 0.000 0.983 40 K HN -0.242 nan 8.250 nan 0.000 0.475 41 P HA -0.248 nan 4.420 nan 0.000 0.215 41 P C 0.409 177.714 177.300 0.009 0.000 1.163 41 P CA 1.503 64.599 63.100 -0.006 0.000 0.894 41 P CB 0.243 31.937 31.700 -0.010 0.000 0.791 42 E N -1.463 118.750 120.200 0.022 0.000 2.086 42 E HA -0.216 4.134 4.350 -0.000 0.000 0.200 42 E C 1.854 178.451 176.600 -0.006 0.000 1.012 42 E CA 1.327 57.738 56.400 0.018 0.000 0.812 42 E CB -1.297 28.431 29.700 0.046 0.000 0.743 42 E HN 0.275 nan 8.360 nan 0.000 0.453 43 F N 0.328 120.207 119.950 -0.117 0.000 2.186 43 F HA -0.062 4.465 4.527 -0.000 0.000 0.299 43 F C 1.794 177.472 175.800 -0.203 0.000 1.090 43 F CA 0.967 58.848 58.000 -0.199 0.000 1.307 43 F CB 0.071 38.959 39.000 -0.186 0.000 1.019 43 F HN -0.052 nan 8.300 nan 0.000 0.489 44 L N -0.194 121.085 121.223 0.094 0.000 2.191 44 L HA -0.205 4.135 4.340 -0.000 0.000 0.212 44 L C 2.143 178.955 176.870 -0.096 0.000 1.103 44 L CA 0.939 55.784 54.840 0.007 0.000 0.769 44 L CB -0.539 41.528 42.059 0.013 0.000 0.908 44 L HN -0.021 nan 8.230 nan 0.000 0.438 45 K N 0.181 120.524 120.400 -0.094 0.000 2.148 45 K HA -0.043 4.277 4.320 -0.000 0.000 0.204 45 K C 1.860 178.376 176.600 -0.139 0.000 1.050 45 K CA 1.272 57.505 56.287 -0.089 0.000 0.942 45 K CB -0.209 32.255 32.500 -0.059 0.000 0.724 45 K HN 0.247 nan 8.250 nan 0.000 0.446 46 I N -0.463 119.949 120.570 -0.262 0.000 2.339 46 I HA -0.105 4.065 4.170 -0.000 0.000 0.245 46 I C 0.567 176.446 176.117 -0.398 0.000 1.096 46 I CA 0.593 61.694 61.300 -0.331 0.000 1.408 46 I CB 0.106 37.775 38.000 -0.551 0.000 1.092 46 I HN 0.127 nan 8.210 nan 0.000 0.423 47 N N 1.502 119.837 118.700 -0.609 0.000 2.664 47 N HA 0.183 4.923 4.740 -0.000 0.000 0.257 47 N C -2.109 173.044 175.510 -0.595 0.000 1.108 47 N CA -1.450 51.057 53.050 -0.906 0.000 0.822 47 N CB 1.516 39.400 38.487 -1.005 0.000 1.199 47 N HN -0.140 nan 8.380 nan 0.000 0.529 48 P HA -0.183 nan 4.420 nan 0.000 0.225 48 P C 0.725 177.867 177.300 -0.263 0.000 1.148 48 P CA 1.069 64.039 63.100 -0.217 0.000 0.779 48 P CB 0.337 31.978 31.700 -0.097 0.000 0.780 49 Q N 0.125 119.613 119.800 -0.520 0.000 2.403 49 Q HA -0.049 4.291 4.340 -0.000 0.000 0.203 49 Q C -0.190 175.327 176.000 -0.806 0.000 0.932 49 Q CA -0.075 55.380 55.803 -0.580 0.000 0.945 49 Q CB -0.939 27.573 28.738 -0.378 0.000 1.045 49 Q HN 0.418 nan 8.270 nan 0.000 0.511 50 H N -2.342 116.624 119.070 -0.174 0.000 2.385 50 H HA -0.208 4.348 4.556 -0.000 0.000 0.319 50 H C -1.250 174.110 175.328 0.052 0.000 0.985 50 H CA 0.472 56.515 56.048 -0.008 0.000 1.067 50 H CB -2.862 26.829 29.762 -0.118 0.000 1.610 50 H HN 0.292 nan 8.280 nan 0.000 0.361 51 C N 1.080 120.427 119.300 0.079 0.000 3.086 51 C HA 0.856 5.316 4.460 -0.000 0.000 0.311 51 C C 0.419 175.481 174.990 0.120 0.000 1.260 51 C CA -0.953 58.106 59.018 0.069 0.000 1.426 51 C CB 1.115 28.872 27.740 0.029 0.000 1.826 51 C HN 1.013 nan 8.230 nan 0.000 0.474 52 I N -0.140 120.473 120.570 0.071 0.000 2.648 52 I HA 0.826 4.996 4.170 -0.000 0.000 0.304 52 I C -2.408 173.774 176.117 0.108 0.000 1.009 52 I CA -2.195 59.167 61.300 0.102 0.000 1.114 52 I CB 1.878 39.883 38.000 0.009 0.000 1.293 52 I HN 0.573 nan 8.210 nan 0.000 0.449 53 P HA 0.233 nan 4.420 nan 0.000 0.275 53 P C -0.736 176.705 177.300 0.235 0.000 1.228 53 P CA -0.009 63.175 63.100 0.140 0.000 0.786 53 P CB 1.290 33.146 31.700 0.260 0.000 0.927 54 T N 2.463 117.165 114.554 0.247 0.000 2.881 54 T HA 0.460 4.810 4.350 -0.000 0.000 0.290 54 T C -0.607 174.285 174.700 0.319 0.000 1.000 54 T CA -0.338 61.910 62.100 0.246 0.000 0.978 54 T CB 0.985 69.885 68.868 0.052 0.000 0.997 54 T HN 0.257 nan 8.240 nan 0.000 0.443 55 L N 4.050 125.414 121.223 0.235 0.000 2.334 55 L HA 0.842 5.182 4.340 -0.000 0.000 0.276 55 L C -1.247 175.676 176.870 0.088 0.000 1.014 55 L CA -0.554 54.426 54.840 0.233 0.000 0.815 55 L CB 1.716 43.887 42.059 0.186 0.000 1.268 55 L HN 0.442 nan 8.230 nan 0.000 0.428 56 V N 3.332 123.333 119.914 0.146 0.000 2.419 56 V HA 0.354 4.474 4.120 -0.000 0.000 0.287 56 V C -1.255 174.920 176.094 0.134 0.000 1.017 56 V CA -0.561 61.794 62.300 0.091 0.000 0.844 56 V CB 1.448 33.357 31.823 0.144 0.000 1.011 56 V HN 0.697 nan 8.190 nan 0.000 0.429 57 D N 4.980 125.480 120.400 0.167 0.000 2.472 57 D HA 0.276 4.916 4.640 -0.000 0.000 0.234 57 D C 0.482 176.939 176.300 0.260 0.000 1.088 57 D CA -0.194 53.965 54.000 0.264 0.000 0.882 57 D CB 0.235 41.310 40.800 0.459 0.000 1.037 57 D HN 0.453 nan 8.370 nan 0.000 0.520 58 N N 3.411 122.221 118.700 0.183 0.000 2.688 58 N HA -0.209 4.531 4.740 -0.000 0.000 0.258 58 N C 1.020 176.626 175.510 0.159 0.000 1.016 58 N CA 1.427 54.569 53.050 0.153 0.000 0.747 58 N CB -0.939 37.639 38.487 0.151 0.000 0.895 58 N HN 0.863 nan 8.380 nan 0.000 0.543 59 G N -0.852 108.035 108.800 0.144 0.000 2.268 59 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.240 59 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.240 59 G C -0.071 174.938 174.900 0.182 0.000 1.010 59 G CA 0.260 45.441 45.100 0.134 0.000 0.618 59 G HN 0.501 nan 8.290 nan 0.000 0.516 60 F N 3.142 123.120 119.950 0.045 0.000 2.421 60 F HA 0.730 5.257 4.527 -0.000 0.000 0.358 60 F C 0.390 176.193 175.800 0.004 0.000 1.115 60 F CA -1.102 56.906 58.000 0.012 0.000 1.160 60 F CB 0.641 39.639 39.000 -0.003 0.000 1.123 60 F HN 0.520 nan 8.300 nan 0.000 0.508 61 A N 7.876 130.429 122.820 -0.445 0.000 2.301 61 A HA 0.712 5.032 4.320 -0.000 0.000 0.312 61 A C -1.447 175.697 177.584 -0.734 0.000 1.182 61 A CA -0.711 51.076 52.037 -0.417 0.000 0.826 61 A CB 0.827 19.753 19.000 -0.123 0.000 1.134 61 A HN 0.949 nan 8.150 nan 0.000 0.501 62 L N 2.557 123.491 121.223 -0.482 0.000 2.472 62 L HA 0.783 5.123 4.340 -0.000 0.000 0.260 62 L C -1.494 175.384 176.870 0.012 0.000 0.963 62 L CA -0.710 53.846 54.840 -0.474 0.000 0.829 62 L CB 1.754 43.365 42.059 -0.747 0.000 1.348 62 L HN 1.068 nan 8.230 nan 0.000 0.408 63 W N 2.884 124.093 121.300 -0.151 0.000 3.205 63 W HA 0.808 5.468 4.660 -0.000 0.000 0.336 63 W C -1.159 175.350 176.519 -0.015 0.000 1.171 63 W CA -0.698 56.616 57.345 -0.051 0.000 1.035 63 W CB 0.690 30.131 29.460 -0.032 0.000 1.500 63 W HN 0.504 nan 8.180 nan 0.000 0.602 64 E N 0.486 120.828 120.200 0.237 0.000 7.334 64 E HA -0.182 4.168 4.350 -0.000 0.000 0.208 64 E C 1.127 177.774 176.600 0.077 0.000 0.948 64 E CA 0.751 57.219 56.400 0.113 0.000 1.626 64 E CB -1.051 28.639 29.700 -0.016 0.000 0.908 64 E HN 0.778 nan 8.360 nan 0.000 0.271 65 S N 3.045 118.803 115.700 0.096 0.000 2.380 65 S HA -0.282 4.188 4.470 -0.000 0.000 0.229 65 S C 1.544 176.164 174.600 0.033 0.000 1.043 65 S CA 1.681 59.931 58.200 0.085 0.000 1.038 65 S CB -0.098 63.139 63.200 0.063 0.000 0.872 65 S HN 0.570 nan 8.310 nan 0.000 0.456 66 R N 1.399 121.893 120.500 -0.009 0.000 2.148 66 R HA 0.257 4.597 4.340 -0.000 0.000 0.223 66 R C 2.653 178.910 176.300 -0.072 0.000 1.088 66 R CA 0.942 57.008 56.100 -0.056 0.000 0.985 66 R CB -0.555 29.688 30.300 -0.095 0.000 0.880 66 R HN 0.597 nan 8.270 nan 0.000 0.451 67 A N 1.019 123.810 122.820 -0.047 0.000 1.970 67 A HA -0.020 4.300 4.320 -0.000 0.000 0.216 67 A C 2.048 179.640 177.584 0.014 0.000 1.170 67 A CA 0.785 52.798 52.037 -0.041 0.000 0.645 67 A CB -0.206 18.750 19.000 -0.074 0.000 0.816 67 A HN 0.133 nan 8.150 nan 0.000 0.447 68 I N -0.775 119.815 120.570 0.034 0.000 2.286 68 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 68 I C 2.385 178.572 176.117 0.116 0.000 1.104 68 I CA 0.829 62.193 61.300 0.106 0.000 1.397 68 I CB -0.394 37.682 38.000 0.127 0.000 1.072 68 I HN 0.351 nan 8.210 nan 0.000 0.417 69 C N 0.604 119.919 119.300 0.024 0.000 2.429 69 C HA -0.170 4.290 4.460 -0.000 0.000 0.277 69 C C 3.189 178.101 174.990 -0.129 0.000 1.262 69 C CA 1.804 60.799 59.018 -0.038 0.000 1.733 69 C CB -1.303 26.399 27.740 -0.062 0.000 2.010 69 C HN 0.623 nan 8.230 nan 0.000 0.483 70 T N -1.517 112.912 114.554 -0.208 0.000 2.867 70 T HA -0.234 4.116 4.350 -0.000 0.000 0.268 70 T C 1.673 176.278 174.700 -0.158 0.000 1.057 70 T CA 1.647 63.485 62.100 -0.436 0.000 1.136 70 T CB -0.700 67.900 68.868 -0.447 0.000 0.874 70 T HN 0.601 nan 8.240 nan 0.000 0.466 71 Y N 2.132 122.376 120.300 -0.095 0.000 2.145 71 Y HA 0.090 4.640 4.550 -0.000 0.000 0.286 71 Y C 2.057 177.980 175.900 0.038 0.000 1.145 71 Y CA 0.952 59.055 58.100 0.006 0.000 1.148 71 Y CB -0.499 38.021 38.460 0.100 0.000 0.981 71 Y HN 0.161 nan 8.280 nan 0.000 0.507 72 L N -0.209 121.046 121.223 0.055 0.000 2.046 72 L HA -0.215 4.125 4.340 -0.000 0.000 0.208 72 L C 2.815 179.674 176.870 -0.018 0.000 1.077 72 L CA 1.221 56.090 54.840 0.048 0.000 0.747 72 L CB -1.092 41.016 42.059 0.082 0.000 0.896 72 L HN 0.350 nan 8.230 nan 0.000 0.432 73 A N -0.006 122.772 122.820 -0.069 0.000 1.877 73 A HA -0.214 4.106 4.320 -0.000 0.000 0.216 73 A C 2.176 179.741 177.584 -0.031 0.000 1.186 73 A CA 1.695 53.703 52.037 -0.047 0.000 0.620 73 A CB -0.432 18.509 19.000 -0.099 0.000 0.822 73 A HN 0.455 nan 8.150 nan 0.000 0.443 74 E N -0.781 119.380 120.200 -0.065 0.000 2.072 74 E HA -0.167 4.183 4.350 -0.000 0.000 0.191 74 E C 2.088 178.571 176.600 -0.194 0.000 0.985 74 E CA 1.345 57.715 56.400 -0.050 0.000 0.801 74 E CB -0.082 29.617 29.700 -0.000 0.000 0.750 74 E HN 0.658 nan 8.360 nan 0.000 0.452 75 K N -0.248 119.910 120.400 -0.402 0.000 2.166 75 K HA -0.051 4.269 4.320 -0.000 0.000 0.201 75 K C 1.031 177.190 176.600 -0.735 0.000 1.052 75 K CA 0.808 56.695 56.287 -0.666 0.000 0.969 75 K CB 0.276 32.105 32.500 -1.117 0.000 0.761 75 K HN 0.085 nan 8.250 nan 0.000 0.459 76 Y N -0.304 119.885 120.300 -0.184 0.000 2.430 76 Y HA 0.315 4.865 4.550 -0.000 0.000 0.248 76 Y C 0.972 176.824 175.900 -0.080 0.000 1.108 76 Y CA -0.311 57.717 58.100 -0.119 0.000 1.264 76 Y CB 0.445 38.833 38.460 -0.119 0.000 1.172 76 Y HN -0.024 nan 8.280 nan 0.000 0.520 77 G N 0.618 109.438 108.800 0.034 0.000 2.441 77 G HA2 0.224 4.184 3.960 -0.000 0.000 0.243 77 G HA3 0.224 4.184 3.960 -0.000 0.000 0.243 77 G C 0.489 175.396 174.900 0.011 0.000 1.281 77 G CA -0.179 44.938 45.100 0.027 0.000 0.854 77 G HN 0.081 nan 8.290 nan 0.000 0.560 78 K N -0.151 120.256 120.400 0.012 0.000 2.374 78 K HA 0.173 4.493 4.320 -0.000 0.000 0.202 78 K C -0.047 176.552 176.600 -0.001 0.000 1.040 78 K CA -0.132 56.157 56.287 0.002 0.000 1.085 78 K CB 0.871 33.373 32.500 0.004 0.000 0.873 78 K HN 0.468 nan 8.250 nan 0.000 0.539 79 D N 0.201 120.603 120.400 0.004 0.000 2.461 79 D HA 0.046 4.686 4.640 -0.000 0.000 0.240 79 D C 0.265 176.568 176.300 0.005 0.000 1.094 79 D CA -0.238 53.762 54.000 -0.001 0.000 0.868 79 D CB 1.164 41.961 40.800 -0.004 0.000 1.062 79 D HN 0.010 nan 8.370 nan 0.000 0.530 80 D N 3.017 123.415 120.400 -0.004 0.000 2.203 80 D HA -0.215 4.425 4.640 -0.000 0.000 0.199 80 D C 1.474 177.768 176.300 -0.010 0.000 0.997 80 D CA 1.432 55.428 54.000 -0.008 0.000 0.863 80 D CB 0.419 41.204 40.800 -0.025 0.000 0.928 80 D HN 0.310 nan 8.370 nan 0.000 0.458 81 K N -0.232 120.157 120.400 -0.019 0.000 2.044 81 K HA -0.169 4.151 4.320 -0.000 0.000 0.210 81 K C 2.267 178.861 176.600 -0.009 0.000 1.049 81 K CA 1.088 57.355 56.287 -0.033 0.000 0.927 81 K CB -0.302 32.167 32.500 -0.052 0.000 0.713 81 K HN 0.300 nan 8.250 nan 0.000 0.443 82 L N -0.819 120.417 121.223 0.021 0.000 2.187 82 L HA -0.175 4.165 4.340 -0.000 0.000 0.213 82 L C 0.592 177.565 176.870 0.172 0.000 1.100 82 L CA 0.854 55.733 54.840 0.065 0.000 0.765 82 L CB 0.092 42.184 42.059 0.056 0.000 0.904 82 L HN 0.240 nan 8.230 nan 0.000 0.437 83 Y N 0.143 120.429 120.300 -0.022 0.000 2.632 83 Y HA 0.250 4.800 4.550 -0.000 0.000 0.291 83 Y C -2.425 173.462 175.900 -0.022 0.000 1.098 83 Y CA -3.024 55.066 58.100 -0.017 0.000 1.271 83 Y CB 0.374 38.827 38.460 -0.013 0.000 1.120 83 Y HN -0.141 nan 8.280 nan 0.000 0.574 84 P HA -0.040 nan 4.420 nan 0.000 0.263 84 P C 0.086 177.232 177.300 -0.256 0.000 1.175 84 P CA 0.470 63.463 63.100 -0.178 0.000 0.761 84 P CB 1.251 32.868 31.700 -0.139 0.000 0.794 85 K N 1.118 121.426 120.400 -0.155 0.000 2.228 85 K HA -0.080 4.240 4.320 -0.000 0.000 0.202 85 K C 0.618 177.145 176.600 -0.122 0.000 1.051 85 K CA 0.509 56.715 56.287 -0.134 0.000 0.960 85 K CB -0.241 32.213 32.500 -0.076 0.000 0.743 85 K HN 0.531 nan 8.250 nan 0.000 0.458 86 D N 1.507 121.843 120.400 -0.107 0.000 2.520 86 D HA -0.037 4.603 4.640 -0.000 0.000 0.243 86 D C -1.805 174.437 176.300 -0.096 0.000 1.160 86 D CA -1.252 52.697 54.000 -0.085 0.000 0.877 86 D CB 1.096 41.853 40.800 -0.072 0.000 1.150 86 D HN -0.162 nan 8.370 nan 0.000 0.494 87 P HA -0.229 nan 4.420 nan 0.000 0.216 87 P C 1.113 178.374 177.300 -0.066 0.000 1.154 87 P CA 1.388 64.448 63.100 -0.067 0.000 0.865 87 P CB 0.084 31.757 31.700 -0.046 0.000 0.789 88 Q N -0.049 119.716 119.800 -0.058 0.000 2.046 88 Q HA -0.173 4.167 4.340 -0.000 0.000 0.200 88 Q C 2.007 177.968 176.000 -0.065 0.000 0.975 88 Q CA 1.617 57.388 55.803 -0.054 0.000 0.836 88 Q CB -0.260 28.451 28.738 -0.044 0.000 0.896 88 Q HN 0.110 nan 8.270 nan 0.000 0.428 89 K N 0.171 120.528 120.400 -0.072 0.000 2.057 89 K HA -0.188 4.132 4.320 -0.000 0.000 0.207 89 K C 2.299 178.832 176.600 -0.112 0.000 1.049 89 K CA 1.436 57.676 56.287 -0.078 0.000 0.931 89 K CB -0.201 32.252 32.500 -0.078 0.000 0.714 89 K HN 0.167 nan 8.250 nan 0.000 0.440 90 R N 0.935 121.339 120.500 -0.160 0.000 2.096 90 R HA -0.112 4.228 4.340 -0.000 0.000 0.235 90 R C 2.154 178.378 176.300 -0.127 0.000 1.127 90 R CA 1.317 57.269 56.100 -0.247 0.000 0.968 90 R CB -0.188 29.922 30.300 -0.317 0.000 0.861 90 R HN 0.172 nan 8.270 nan 0.000 0.440 91 A N 0.301 123.075 122.820 -0.076 0.000 1.902 91 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 91 A C 2.226 179.797 177.584 -0.023 0.000 1.181 91 A CA 1.625 53.646 52.037 -0.027 0.000 0.623 91 A CB -0.484 18.498 19.000 -0.031 0.000 0.818 91 A HN 0.230 nan 8.150 nan 0.000 0.443 92 V N -0.464 119.417 119.914 -0.054 0.000 2.358 92 V HA -0.204 3.916 4.120 -0.000 0.000 0.246 92 V C 2.573 178.637 176.094 -0.050 0.000 1.047 92 V CA 1.841 64.095 62.300 -0.077 0.000 1.035 92 V CB -0.706 31.058 31.823 -0.098 0.000 0.658 92 V HN 0.370 nan 8.190 nan 0.000 0.452 93 V N 0.743 120.645 119.914 -0.020 0.000 2.287 93 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 93 V C 2.360 178.498 176.094 0.074 0.000 1.053 93 V CA 2.218 64.542 62.300 0.041 0.000 1.027 93 V CB -0.887 30.988 31.823 0.087 0.000 0.646 93 V HN 0.561 nan 8.190 nan 0.000 0.447 94 N N -0.072 118.679 118.700 0.085 0.000 2.166 94 N HA -0.193 4.547 4.740 -0.000 0.000 0.186 94 N C 1.918 177.515 175.510 0.145 0.000 1.019 94 N CA 1.365 54.473 53.050 0.097 0.000 0.856 94 N CB -0.452 38.130 38.487 0.157 0.000 0.993 94 N HN 0.528 nan 8.380 nan 0.000 0.426 95 Q N 1.090 120.973 119.800 0.138 0.000 2.084 95 Q HA -0.098 4.242 4.340 -0.000 0.000 0.202 95 Q C 1.457 177.544 176.000 0.145 0.000 0.978 95 Q CA 1.144 57.043 55.803 0.159 0.000 0.844 95 Q CB 0.078 28.819 28.738 0.004 0.000 0.898 95 Q HN 0.209 nan 8.270 nan 0.000 0.426 96 R N 0.306 120.831 120.500 0.043 0.000 2.148 96 R HA -0.009 4.331 4.340 -0.000 0.000 0.227 96 R C 2.453 178.865 176.300 0.187 0.000 1.103 96 R CA 0.542 56.690 56.100 0.080 0.000 0.983 96 R CB -0.702 29.586 30.300 -0.019 0.000 0.874 96 R HN 0.358 nan 8.270 nan 0.000 0.451 97 L N -0.799 120.473 121.223 0.082 0.000 2.027 97 L HA -0.158 4.182 4.340 -0.000 0.000 0.206 97 L C 2.218 179.082 176.870 -0.010 0.000 1.074 97 L CA 1.463 56.295 54.840 -0.013 0.000 0.745 97 L CB -0.581 41.379 42.059 -0.165 0.000 0.898 97 L HN 0.115 nan 8.230 nan 0.000 0.433 98 Y N -1.363 119.013 120.300 0.128 0.000 2.293 98 Y HA -0.286 4.264 4.550 -0.000 0.000 0.291 98 Y C 2.407 178.393 175.900 0.143 0.000 1.137 98 Y CA 1.271 59.439 58.100 0.113 0.000 1.202 98 Y CB -0.279 38.237 38.460 0.093 0.000 0.990 98 Y HN 0.084 nan 8.280 nan 0.000 0.537 99 F N 1.271 121.338 119.950 0.194 0.000 2.102 99 F HA -0.227 4.300 4.527 -0.000 0.000 0.298 99 F C 2.098 177.990 175.800 0.153 0.000 1.105 99 F CA 2.005 60.104 58.000 0.165 0.000 1.239 99 F CB -0.570 38.537 39.000 0.178 0.000 0.991 99 F HN 0.049 nan 8.300 nan 0.000 0.474 100 D N -0.068 120.413 120.400 0.134 0.000 2.123 100 D HA -0.273 4.367 4.640 -0.000 0.000 0.196 100 D C 2.372 178.684 176.300 0.020 0.000 0.992 100 D CA 1.970 55.982 54.000 0.021 0.000 0.833 100 D CB -0.276 40.592 40.800 0.114 0.000 0.954 100 D HN 0.445 nan 8.370 nan 0.000 0.455 101 M N -0.838 118.805 119.600 0.071 0.000 2.134 101 M HA 0.041 4.521 4.480 -0.000 0.000 0.262 101 M C 2.042 178.424 176.300 0.137 0.000 1.076 101 M CA 1.962 57.338 55.300 0.126 0.000 1.143 101 M CB -0.141 32.532 32.600 0.122 0.000 1.346 101 M HN 0.118 nan 8.290 nan 0.000 0.421 102 G N -1.215 107.647 108.800 0.104 0.000 2.623 102 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.214 102 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.214 102 G C 1.053 175.954 174.900 0.001 0.000 1.138 102 G CA 1.046 46.194 45.100 0.080 0.000 0.794 102 G HN 0.475 nan 8.290 nan 0.000 0.535 103 T N 0.013 114.479 114.554 -0.146 0.000 3.311 103 T HA 0.123 4.473 4.350 -0.000 0.000 0.239 103 T C 1.983 176.520 174.700 -0.272 0.000 0.976 103 T CA 0.170 62.130 62.100 -0.233 0.000 1.283 103 T CB -0.329 68.302 68.868 -0.395 0.000 1.113 103 T HN 0.022 nan 8.240 nan 0.000 0.392 104 L N 0.629 121.526 121.223 -0.543 0.000 1.976 104 L HA 0.000 4.340 4.340 -0.000 0.000 0.209 104 L C 2.236 179.157 176.870 0.085 0.000 1.071 104 L CA 1.907 56.593 54.840 -0.257 0.000 0.746 104 L CB -0.677 41.179 42.059 -0.338 0.000 0.890 104 L HN 0.353 nan 8.230 nan 0.000 0.432 105 Y N -0.604 119.685 120.300 -0.018 0.000 2.220 105 Y HA -0.220 4.330 4.550 -0.000 0.000 0.291 105 Y C 2.709 178.669 175.900 0.099 0.000 1.129 105 Y CA 1.801 59.946 58.100 0.074 0.000 1.161 105 Y CB -0.254 38.231 38.460 0.041 0.000 0.997 105 Y HN 0.382 nan 8.280 nan 0.000 0.522 106 Q N 0.870 120.706 119.800 0.060 0.000 2.077 106 Q HA -0.225 4.115 4.340 -0.000 0.000 0.206 106 Q C 2.208 178.150 176.000 -0.096 0.000 0.989 106 Q CA 2.305 58.104 55.803 -0.007 0.000 0.853 106 Q CB -0.250 28.518 28.738 0.050 0.000 0.907 106 Q HN 0.455 nan 8.270 nan 0.000 0.418 107 R N -1.110 119.355 120.500 -0.058 0.000 2.115 107 R HA -0.068 4.272 4.340 -0.000 0.000 0.230 107 R C 2.191 178.415 176.300 -0.127 0.000 1.111 107 R CA 1.108 57.168 56.100 -0.067 0.000 0.976 107 R CB -0.443 29.840 30.300 -0.028 0.000 0.870 107 R HN 0.344 nan 8.270 nan 0.000 0.445 108 F N 1.473 121.231 119.950 -0.321 0.000 2.113 108 F HA -0.124 4.403 4.527 -0.000 0.000 0.297 108 F C 2.255 177.747 175.800 -0.512 0.000 1.103 108 F CA 1.417 59.123 58.000 -0.490 0.000 1.248 108 F CB -0.337 38.188 39.000 -0.792 0.000 0.999 108 F HN -0.044 nan 8.300 nan 0.000 0.475 109 A N 0.353 122.749 122.820 -0.708 0.000 1.877 109 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 109 A C 1.970 179.191 177.584 -0.604 0.000 1.186 109 A CA 1.978 53.370 52.037 -1.075 0.000 0.620 109 A CB -1.183 17.357 19.000 -0.767 0.000 0.822 109 A HN 0.477 nan 8.150 nan 0.000 0.443 110 D N -1.882 118.335 120.400 -0.306 0.000 2.190 110 D HA -0.169 4.471 4.640 -0.000 0.000 0.200 110 D C 1.595 177.796 176.300 -0.164 0.000 0.992 110 D CA 1.638 55.549 54.000 -0.150 0.000 0.854 110 D CB -0.288 40.467 40.800 -0.076 0.000 0.936 110 D HN 0.645 nan 8.370 nan 0.000 0.462 111 Y N -0.435 119.617 120.300 -0.412 0.000 2.230 111 Y HA -0.101 4.449 4.550 -0.000 0.000 0.294 111 Y C 1.929 177.480 175.900 -0.582 0.000 1.120 111 Y CA 1.198 59.005 58.100 -0.487 0.000 1.129 111 Y CB -0.463 37.637 38.460 -0.599 0.000 1.040 111 Y HN -0.076 nan 8.280 nan 0.000 0.519 112 Y N -1.925 117.974 120.300 -0.668 0.000 2.314 112 Y HA -0.172 4.378 4.550 -0.000 0.000 0.294 112 Y C 2.143 177.769 175.900 -0.458 0.000 1.119 112 Y CA 1.103 58.802 58.100 -0.669 0.000 1.179 112 Y CB -0.551 37.465 38.460 -0.739 0.000 1.025 112 Y HN 0.063 nan 8.280 nan 0.000 0.541 113 Y N -0.323 119.761 120.300 -0.361 0.000 2.165 113 Y HA -0.141 4.409 4.550 -0.000 0.000 0.286 113 Y C -0.574 175.127 175.900 -0.331 0.000 1.155 113 Y CA 0.235 58.084 58.100 -0.419 0.000 1.164 113 Y CB -2.358 36.021 38.460 -0.136 0.000 0.978 113 Y HN 0.148 nan 8.280 nan 0.000 0.513 114 P HA -0.144 nan 4.420 nan 0.000 0.219 114 P C 1.260 178.469 177.300 -0.152 0.000 1.146 114 P CA 1.835 64.886 63.100 -0.082 0.000 0.808 114 P CB -0.062 31.573 31.700 -0.108 0.000 0.779 115 Q N -1.205 118.443 119.800 -0.254 0.000 2.123 115 Q HA 0.012 4.352 4.340 -0.000 0.000 0.196 115 Q C 2.135 177.971 176.000 -0.274 0.000 0.958 115 Q CA 0.967 56.614 55.803 -0.262 0.000 0.841 115 Q CB -0.373 28.169 28.738 -0.327 0.000 0.915 115 Q HN 0.284 nan 8.270 nan 0.000 0.455 116 I N -0.224 120.100 120.570 -0.411 0.000 2.233 116 I HA -0.204 3.966 4.170 -0.000 0.000 0.243 116 I C 1.846 177.769 176.117 -0.325 0.000 1.093 116 I CA 1.419 62.394 61.300 -0.541 0.000 1.380 116 I CB -0.143 37.282 38.000 -0.958 0.000 1.067 116 I HN 0.125 nan 8.210 nan 0.000 0.413 117 F N 0.287 120.120 119.950 -0.194 0.000 2.262 117 F HA 0.086 4.613 4.527 -0.000 0.000 0.292 117 F C 2.445 178.170 175.800 -0.124 0.000 1.081 117 F CA 0.448 58.341 58.000 -0.178 0.000 1.355 117 F CB -0.184 38.699 39.000 -0.195 0.000 1.069 117 F HN -0.049 nan 8.300 nan 0.000 0.506 118 A N -0.689 122.176 122.820 0.075 0.000 2.308 118 A HA 0.121 4.441 4.320 -0.000 0.000 0.217 118 A C 0.858 178.428 177.584 -0.024 0.000 1.216 118 A CA -0.025 52.023 52.037 0.018 0.000 0.864 118 A CB -0.109 18.897 19.000 0.010 0.000 0.902 118 A HN 0.159 nan 8.150 nan 0.000 0.499 119 K N 0.045 120.413 120.400 -0.053 0.000 3.069 119 K HA -0.196 4.124 4.320 -0.000 0.000 0.267 119 K C -0.442 176.116 176.600 -0.070 0.000 1.082 119 K CA 1.030 57.275 56.287 -0.070 0.000 0.782 119 K CB -2.425 30.047 32.500 -0.048 0.000 1.230 119 K HN 0.828 nan 8.250 nan 0.000 0.488 120 Q N 0.199 119.949 119.800 -0.083 0.000 2.227 120 Q HA 0.357 4.697 4.340 -0.000 0.000 0.245 120 Q C -2.157 173.782 176.000 -0.103 0.000 0.926 120 Q CA -2.005 53.752 55.803 -0.078 0.000 0.895 120 Q CB 0.772 29.468 28.738 -0.069 0.000 1.230 120 Q HN -0.052 nan 8.270 nan 0.000 0.450 121 P HA -0.019 nan 4.420 nan 0.000 0.269 121 P C -1.171 176.058 177.300 -0.119 0.000 1.215 121 P CA -0.015 63.036 63.100 -0.082 0.000 0.780 121 P CB 0.428 32.099 31.700 -0.049 0.000 0.898 122 A N 2.348 125.090 122.820 -0.129 0.000 2.511 122 A HA 0.053 4.373 4.320 -0.000 0.000 0.242 122 A C 0.564 178.129 177.584 -0.033 0.000 1.069 122 A CA 0.046 51.977 52.037 -0.177 0.000 0.763 122 A CB -0.500 18.449 19.000 -0.086 0.000 1.001 122 A HN 0.590 nan 8.150 nan 0.000 0.498 123 N N 2.396 121.106 118.700 0.016 0.000 2.462 123 N HA 0.313 5.053 4.740 -0.000 0.000 0.242 123 N C 1.022 176.623 175.510 0.151 0.000 1.010 123 N CA 0.377 53.472 53.050 0.075 0.000 0.939 123 N CB 1.301 39.812 38.487 0.041 0.000 1.127 123 N HN 0.616 nan 8.380 nan 0.000 0.509 124 A N 3.549 126.416 122.820 0.078 0.000 1.948 124 A HA -0.222 4.098 4.320 -0.000 0.000 0.220 124 A C 1.884 179.465 177.584 -0.005 0.000 1.177 124 A CA 1.738 53.796 52.037 0.035 0.000 0.636 124 A CB -0.393 18.618 19.000 0.017 0.000 0.815 124 A HN 0.747 nan 8.150 nan 0.000 0.449 125 E N 0.697 120.899 120.200 0.004 0.000 2.106 125 E HA -0.149 4.201 4.350 -0.000 0.000 0.192 125 E C 1.602 178.185 176.600 -0.028 0.000 0.984 125 E CA 1.679 58.073 56.400 -0.011 0.000 0.806 125 E CB -0.310 29.390 29.700 -0.001 0.000 0.750 125 E HN 0.576 nan 8.360 nan 0.000 0.458 126 N N 0.472 119.167 118.700 -0.008 0.000 2.409 126 N HA -0.105 4.635 4.740 -0.000 0.000 0.179 126 N C 1.502 176.893 175.510 -0.199 0.000 1.032 126 N CA 0.846 53.878 53.050 -0.029 0.000 0.898 126 N CB -0.133 38.391 38.487 0.062 0.000 0.971 126 N HN 0.406 nan 8.380 nan 0.000 0.441 127 E N 1.411 121.407 120.200 -0.340 0.000 2.047 127 E HA -0.175 4.175 4.350 -0.000 0.000 0.191 127 E C 1.838 178.255 176.600 -0.306 0.000 0.987 127 E CA 0.944 56.910 56.400 -0.723 0.000 0.799 127 E CB 0.120 29.461 29.700 -0.599 0.000 0.752 127 E HN 0.219 nan 8.360 nan 0.000 0.449 128 K N 0.865 121.169 120.400 -0.160 0.000 2.057 128 K HA -0.201 4.119 4.320 -0.000 0.000 0.207 128 K C 2.003 178.560 176.600 -0.072 0.000 1.049 128 K CA 1.591 57.830 56.287 -0.081 0.000 0.931 128 K CB 0.020 32.489 32.500 -0.053 0.000 0.714 128 K HN -0.024 nan 8.250 nan 0.000 0.440 129 K N 0.399 120.753 120.400 -0.077 0.000 2.097 129 K HA -0.150 4.170 4.320 -0.000 0.000 0.206 129 K C 2.205 178.768 176.600 -0.062 0.000 1.049 129 K CA 1.726 57.982 56.287 -0.052 0.000 0.933 129 K CB -0.141 32.340 32.500 -0.032 0.000 0.717 129 K HN 0.286 nan 8.250 nan 0.000 0.442 130 M N 1.237 120.778 119.600 -0.097 0.000 2.132 130 M HA -0.189 4.291 4.480 -0.000 0.000 0.263 130 M C 1.691 177.969 176.300 -0.037 0.000 1.065 130 M CA 1.689 56.946 55.300 -0.072 0.000 1.122 130 M CB 0.100 32.605 32.600 -0.158 0.000 1.365 130 M HN -0.058 nan 8.290 nan 0.000 0.411 131 K N 0.188 120.615 120.400 0.045 0.000 2.057 131 K HA -0.164 4.156 4.320 -0.000 0.000 0.207 131 K C 1.474 178.064 176.600 -0.016 0.000 1.049 131 K CA 1.645 58.036 56.287 0.174 0.000 0.931 131 K CB -0.262 32.378 32.500 0.233 0.000 0.714 131 K HN 0.393 nan 8.250 nan 0.000 0.440 132 D N 0.708 121.042 120.400 -0.110 0.000 2.182 132 D HA -0.141 4.499 4.640 -0.000 0.000 0.201 132 D C 1.776 177.794 176.300 -0.470 0.000 0.986 132 D CA 1.203 55.010 54.000 -0.322 0.000 0.847 132 D CB -0.140 40.485 40.800 -0.292 0.000 0.942 132 D HN 0.218 nan 8.370 nan 0.000 0.467 133 A N 0.447 123.154 122.820 -0.189 0.000 1.898 133 A HA -0.119 4.201 4.320 -0.000 0.000 0.216 133 A C 2.472 180.000 177.584 -0.094 0.000 1.181 133 A CA 1.105 53.132 52.037 -0.017 0.000 0.620 133 A CB -0.601 18.375 19.000 -0.040 0.000 0.819 133 A HN 0.161 nan 8.150 nan 0.000 0.442 134 V N 0.446 120.157 119.914 -0.338 0.000 2.548 134 V HA -0.207 3.913 4.120 -0.000 0.000 0.249 134 V C 2.214 178.017 176.094 -0.485 0.000 1.055 134 V CA 2.249 64.201 62.300 -0.580 0.000 1.065 134 V CB -0.754 30.458 31.823 -1.017 0.000 0.681 134 V HN 0.736 nan 8.190 nan 0.000 0.462 135 D N -0.017 120.192 120.400 -0.318 0.000 2.117 135 D HA -0.179 4.461 4.640 -0.000 0.000 0.198 135 D C 1.978 178.179 176.300 -0.165 0.000 0.982 135 D CA 1.463 55.414 54.000 -0.082 0.000 0.828 135 D CB -0.200 40.538 40.800 -0.103 0.000 0.967 135 D HN 0.449 nan 8.370 nan 0.000 0.464 136 F N -0.282 119.530 119.950 -0.230 0.000 2.102 136 F HA -0.132 4.395 4.527 -0.000 0.000 0.298 136 F C 2.216 177.371 175.800 -1.075 0.000 1.105 136 F CA 0.172 57.833 58.000 -0.564 0.000 1.239 136 F CB -0.256 38.506 39.000 -0.395 0.000 0.991 136 F HN 0.079 nan 8.300 nan 0.000 0.474 137 L N 0.985 121.915 121.223 -0.488 0.000 2.083 137 L HA -0.256 4.084 4.340 -0.000 0.000 0.209 137 L C 1.886 178.598 176.870 -0.263 0.000 1.083 137 L CA 1.816 56.377 54.840 -0.464 0.000 0.752 137 L CB -1.128 40.824 42.059 -0.178 0.000 0.899 137 L HN 0.046 nan 8.230 nan 0.000 0.433 138 N N -1.572 117.049 118.700 -0.131 0.000 2.149 138 N HA -0.186 4.554 4.740 -0.000 0.000 0.188 138 N C 1.658 177.234 175.510 0.110 0.000 1.019 138 N CA 1.959 55.061 53.050 0.086 0.000 0.857 138 N CB -0.149 38.469 38.487 0.218 0.000 0.997 138 N HN 0.403 nan 8.380 nan 0.000 0.426 139 T N -0.428 114.117 114.554 -0.016 0.000 2.737 139 T HA -0.026 4.324 4.350 -0.000 0.000 0.265 139 T C 1.536 176.278 174.700 0.070 0.000 1.038 139 T CA 1.023 63.138 62.100 0.025 0.000 1.144 139 T CB -0.492 68.386 68.868 0.016 0.000 0.866 139 T HN 0.267 nan 8.240 nan 0.000 0.434 140 F N 0.849 120.739 119.950 -0.100 0.000 2.161 140 F HA -0.034 4.492 4.527 -0.000 0.000 0.300 140 F C 1.839 177.552 175.800 -0.145 0.000 1.089 140 F CA 0.491 58.381 58.000 -0.184 0.000 1.282 140 F CB -0.315 38.509 39.000 -0.294 0.000 1.010 140 F HN 0.104 nan 8.300 nan 0.000 0.485 141 L N -0.505 120.762 121.223 0.073 0.000 2.592 141 L HA 0.033 4.373 4.340 -0.000 0.000 0.227 141 L C 0.064 176.875 176.870 -0.099 0.000 1.127 141 L CA -0.187 54.670 54.840 0.029 0.000 0.884 141 L CB -0.385 41.694 42.059 0.033 0.000 1.065 141 L HN -0.099 nan 8.230 nan 0.000 0.457 142 D N 0.651 120.900 120.400 -0.252 0.000 2.344 142 D HA 0.324 4.964 4.640 -0.000 0.000 0.253 142 D C 1.099 177.265 176.300 -0.222 0.000 1.255 142 D CA 1.169 54.795 54.000 -0.622 0.000 0.894 142 D CB 0.811 41.344 40.800 -0.445 0.000 1.067 142 D HN 0.273 nan 8.370 nan 0.000 0.492 143 G N 4.091 112.793 108.800 -0.163 0.000 3.586 143 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.212 143 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.212 143 G C 0.295 175.234 174.900 0.064 0.000 1.411 143 G CA -0.003 45.090 45.100 -0.011 0.000 0.898 143 G HN 0.669 nan 8.290 nan 0.000 0.575 144 H N 1.796 120.852 119.070 -0.025 0.000 2.929 144 H HA 0.474 5.030 4.556 -0.000 0.000 0.317 144 H C 1.412 176.766 175.328 0.042 0.000 1.031 144 H CA 1.139 57.202 56.048 0.025 0.000 1.466 144 H CB 1.403 31.177 29.762 0.020 0.000 1.482 144 H HN 0.481 nan 8.280 nan 0.000 0.561 145 K N 3.187 123.602 120.400 0.025 0.000 2.288 145 K HA -0.022 4.298 4.320 -0.000 0.000 0.201 145 K C -0.508 176.003 176.600 -0.149 0.000 1.048 145 K CA 0.907 57.163 56.287 -0.052 0.000 0.956 145 K CB 0.358 32.799 32.500 -0.099 0.000 0.746 145 K HN 0.486 nan 8.250 nan 0.000 0.461 146 Y N -1.694 118.727 120.300 0.201 0.000 2.562 146 Y HA 0.151 4.701 4.550 -0.000 0.000 0.343 146 Y C 1.152 177.160 175.900 0.181 0.000 1.025 146 Y CA -1.132 57.140 58.100 0.287 0.000 1.082 146 Y CB 1.594 40.182 38.460 0.213 0.000 1.264 146 Y HN -0.409 nan 8.280 nan 0.000 0.478 147 V N 0.827 120.889 119.914 0.246 0.000 2.282 147 V HA -0.239 3.881 4.120 -0.000 0.000 0.249 147 V C 0.806 176.927 176.094 0.046 0.000 1.057 147 V CA 2.135 64.441 62.300 0.010 0.000 1.032 147 V CB -0.718 31.091 31.823 -0.022 0.000 0.645 147 V HN 0.738 nan 8.190 nan 0.000 0.447 148 A N -0.921 121.983 122.820 0.140 0.000 2.545 148 A HA 0.672 4.992 4.320 -0.000 0.000 0.300 148 A C 0.321 178.007 177.584 0.168 0.000 1.252 148 A CA 0.258 52.344 52.037 0.081 0.000 0.753 148 A CB 0.456 19.474 19.000 0.031 0.000 1.144 148 A HN 1.267 nan 8.150 nan 0.000 0.457 149 G N 1.520 110.509 108.800 0.315 0.000 2.587 149 G HA2 -0.129 3.831 3.960 -0.000 0.000 0.212 149 G HA3 -0.129 3.831 3.960 -0.000 0.000 0.212 149 G C -0.275 174.675 174.900 0.084 0.000 1.327 149 G CA 0.109 45.383 45.100 0.291 0.000 0.898 149 G HN 0.603 nan 8.290 nan 0.000 0.551 150 D N 0.705 121.077 120.400 -0.046 0.000 2.424 150 D HA 0.358 4.998 4.640 -0.000 0.000 0.220 150 D C 0.973 177.194 176.300 -0.131 0.000 1.150 150 D CA 1.007 54.978 54.000 -0.049 0.000 0.831 150 D CB 0.478 41.215 40.800 -0.106 0.000 0.981 150 D HN 0.895 nan 8.370 nan 0.000 0.500 151 S N -0.223 115.258 115.700 -0.366 0.000 2.564 151 S HA 0.459 4.929 4.470 -0.000 0.000 0.274 151 S C -0.591 173.478 174.600 -0.884 0.000 1.124 151 S CA -1.003 56.764 58.200 -0.723 0.000 0.869 151 S CB 2.416 65.427 63.200 -0.316 0.000 1.105 151 S HN 0.022 nan 8.310 nan 0.000 0.472 152 L N 3.130 123.781 121.223 -0.954 0.000 2.513 152 L HA 0.481 4.821 4.340 -0.000 0.000 0.272 152 L C 0.441 177.257 176.870 -0.091 0.000 1.187 152 L CA 1.220 55.859 54.840 -0.334 0.000 0.895 152 L CB 0.230 42.234 42.059 -0.091 0.000 1.147 152 L HN 1.107 nan 8.230 nan 0.000 0.483 153 T N 1.570 116.156 114.554 0.054 0.000 2.831 153 T HA 0.407 4.757 4.350 -0.000 0.000 0.287 153 T C 1.186 175.961 174.700 0.126 0.000 1.070 153 T CA -0.873 61.279 62.100 0.086 0.000 1.010 153 T CB 0.611 69.540 68.868 0.100 0.000 1.264 153 T HN 0.316 nan 8.240 nan 0.000 0.532 154 I N 0.775 121.420 120.570 0.124 0.000 2.423 154 I HA -0.109 4.061 4.170 -0.000 0.000 0.254 154 I C 2.899 179.082 176.117 0.109 0.000 1.151 154 I CA 1.705 63.054 61.300 0.083 0.000 1.421 154 I CB -1.994 36.008 38.000 0.003 0.000 1.079 154 I HN 0.880 nan 8.210 nan 0.000 0.431 155 A N 0.540 123.444 122.820 0.140 0.000 1.902 155 A HA -0.208 4.112 4.320 -0.000 0.000 0.217 155 A C 2.045 179.750 177.584 0.203 0.000 1.181 155 A CA 1.757 53.880 52.037 0.143 0.000 0.623 155 A CB -0.518 18.556 19.000 0.124 0.000 0.818 155 A HN 0.395 nan 8.150 nan 0.000 0.443 156 D N 0.063 120.634 120.400 0.285 0.000 2.117 156 D HA -0.102 4.538 4.640 -0.000 0.000 0.198 156 D C 2.012 178.564 176.300 0.420 0.000 0.982 156 D CA 1.217 55.511 54.000 0.489 0.000 0.828 156 D CB -0.199 40.941 40.800 0.566 0.000 0.967 156 D HN 0.460 nan 8.370 nan 0.000 0.464 157 L N 0.461 121.833 121.223 0.249 0.000 2.017 157 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 157 L C 2.751 179.717 176.870 0.159 0.000 1.073 157 L CA 1.164 56.108 54.840 0.174 0.000 0.745 157 L CB -0.730 41.389 42.059 0.101 0.000 0.894 157 L HN 0.052 nan 8.230 nan 0.000 0.432 158 T N -0.771 113.863 114.554 0.134 0.000 2.857 158 T HA -0.093 4.257 4.350 -0.000 0.000 0.266 158 T C 1.836 176.611 174.700 0.125 0.000 1.048 158 T CA 0.979 63.135 62.100 0.094 0.000 1.139 158 T CB 0.022 68.921 68.868 0.052 0.000 0.874 158 T HN 0.062 nan 8.240 nan 0.000 0.455 159 V N 1.742 121.767 119.914 0.185 0.000 2.515 159 V HA -0.044 4.076 4.120 -0.000 0.000 0.250 159 V C 2.469 178.756 176.094 0.321 0.000 1.058 159 V CA 1.428 63.837 62.300 0.180 0.000 1.064 159 V CB -0.592 31.272 31.823 0.069 0.000 0.675 159 V HN 0.436 nan 8.190 nan 0.000 0.461 160 L N 1.083 122.595 121.223 0.482 0.000 2.056 160 L HA -0.016 4.324 4.340 -0.000 0.000 0.207 160 L C 2.475 179.481 176.870 0.227 0.000 1.078 160 L CA 2.308 57.417 54.840 0.448 0.000 0.749 160 L CB -0.993 41.230 42.059 0.273 0.000 0.901 160 L HN 0.195 nan 8.230 nan 0.000 0.433 161 A N -1.311 121.598 122.820 0.149 0.000 1.908 161 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 161 A C 2.272 179.864 177.584 0.013 0.000 1.181 161 A CA 2.522 54.600 52.037 0.068 0.000 0.627 161 A CB -1.293 17.731 19.000 0.040 0.000 0.818 161 A HN 0.534 nan 8.150 nan 0.000 0.445 162 T N -0.553 114.017 114.554 0.026 0.000 2.737 162 T HA -0.088 4.262 4.350 -0.000 0.000 0.265 162 T C 1.876 176.554 174.700 -0.037 0.000 1.038 162 T CA 1.529 63.630 62.100 0.000 0.000 1.144 162 T CB -0.425 68.492 68.868 0.081 0.000 0.866 162 T HN 0.148 nan 8.240 nan 0.000 0.434 163 V N 1.553 121.452 119.914 -0.025 0.000 2.490 163 V HA -0.142 3.978 4.120 -0.000 0.000 0.250 163 V C 2.664 178.628 176.094 -0.216 0.000 1.061 163 V CA 1.557 63.754 62.300 -0.171 0.000 1.064 163 V CB -0.730 31.005 31.823 -0.146 0.000 0.670 163 V HN 0.422 nan 8.190 nan 0.000 0.461 164 S N -0.181 115.493 115.700 -0.044 0.000 2.419 164 S HA -0.174 4.296 4.470 -0.000 0.000 0.233 164 S C 2.047 176.624 174.600 -0.039 0.000 1.016 164 S CA 1.864 60.106 58.200 0.070 0.000 0.974 164 S CB -0.271 63.026 63.200 0.161 0.000 0.786 164 S HN 0.744 nan 8.310 nan 0.000 0.492 165 T N 0.310 114.755 114.554 -0.181 0.000 2.896 165 T HA 0.029 4.379 4.350 -0.000 0.000 0.263 165 T C 1.404 175.915 174.700 -0.316 0.000 1.050 165 T CA 0.740 62.614 62.100 -0.378 0.000 1.140 165 T CB -0.367 68.075 68.868 -0.710 0.000 0.877 165 T HN 0.358 nan 8.240 nan 0.000 0.457 166 Y N 1.941 121.965 120.300 -0.460 0.000 2.165 166 Y HA -0.159 4.390 4.550 -0.000 0.000 0.286 166 Y C 2.508 178.416 175.900 0.013 0.000 1.155 166 Y CA 1.254 59.270 58.100 -0.140 0.000 1.164 166 Y CB -0.393 37.937 38.460 -0.217 0.000 0.978 166 Y HN 0.161 nan 8.280 nan 0.000 0.513 167 D N -0.275 120.186 120.400 0.103 0.000 2.087 167 D HA -0.176 4.464 4.640 -0.000 0.000 0.192 167 D C 2.261 178.594 176.300 0.056 0.000 0.993 167 D CA 2.036 56.099 54.000 0.105 0.000 0.828 167 D CB -0.464 40.404 40.800 0.113 0.000 0.968 167 D HN 0.192 nan 8.370 nan 0.000 0.448 168 V N -0.858 119.052 119.914 -0.007 0.000 2.594 168 V HA 0.002 4.122 4.120 -0.000 0.000 0.253 168 V C 2.213 178.062 176.094 -0.408 0.000 1.069 168 V CA 1.797 64.032 62.300 -0.107 0.000 1.082 168 V CB -1.186 30.628 31.823 -0.015 0.000 0.680 168 V HN 0.229 nan 8.190 nan 0.000 0.469 169 A N 0.217 122.800 122.820 -0.395 0.000 2.167 169 A HA 0.416 4.736 4.320 -0.000 0.000 0.214 169 A C 2.136 179.598 177.584 -0.203 0.000 1.151 169 A CA 1.233 52.861 52.037 -0.681 0.000 0.735 169 A CB -0.763 17.866 19.000 -0.618 0.000 0.802 169 A HN 1.793 nan 8.150 nan 0.000 0.467 170 G N -2.263 106.530 108.800 -0.012 0.000 2.144 170 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.218 170 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.218 170 G C 0.035 175.096 174.900 0.268 0.000 0.988 170 G CA -0.020 45.164 45.100 0.139 0.000 0.659 170 G HN 0.660 nan 8.290 nan 0.000 0.522 171 F N 2.022 122.107 119.950 0.226 0.000 2.529 171 F HA 0.467 4.994 4.527 -0.000 0.000 0.365 171 F C 0.974 176.914 175.800 0.234 0.000 1.102 171 F CA -0.083 58.110 58.000 0.322 0.000 1.271 171 F CB 0.612 39.900 39.000 0.480 0.000 1.120 171 F HN 0.173 nan 8.300 nan 0.000 0.579 172 E N 6.999 126.951 120.200 -0.414 0.000 1.852 172 E HA 0.057 4.407 4.350 -0.000 0.000 0.276 172 E C 1.024 177.625 176.600 0.001 0.000 1.163 172 E CA -0.031 56.262 56.400 -0.178 0.000 1.117 172 E CB 0.019 29.593 29.700 -0.210 0.000 1.124 172 E HN 0.741 nan 8.360 nan 0.000 0.458 173 L N 1.093 122.484 121.223 0.279 0.000 2.265 173 L HA -0.178 4.162 4.340 -0.000 0.000 0.215 173 L C 2.358 179.413 176.870 0.308 0.000 1.117 173 L CA 0.652 55.730 54.840 0.397 0.000 0.782 173 L CB -0.301 41.911 42.059 0.255 0.000 0.914 173 L HN 0.469 nan 8.230 nan 0.000 0.441 174 A N 1.356 124.283 122.820 0.178 0.000 2.024 174 A HA -0.217 4.103 4.320 -0.000 0.000 0.220 174 A C 2.215 179.822 177.584 0.039 0.000 1.164 174 A CA 1.763 53.864 52.037 0.106 0.000 0.643 174 A CB -0.430 18.606 19.000 0.061 0.000 0.806 174 A HN 0.591 nan 8.150 nan 0.000 0.451 175 K N -1.795 118.595 120.400 -0.017 0.000 2.525 175 K HA -0.002 4.317 4.320 -0.000 0.000 0.192 175 K C -0.822 175.517 176.600 -0.435 0.000 1.029 175 K CA 0.390 56.530 56.287 -0.245 0.000 1.029 175 K CB -0.206 32.065 32.500 -0.382 0.000 0.814 175 K HN 0.468 nan 8.250 nan 0.000 0.503 176 Y N 0.597 120.900 120.300 0.006 0.000 2.805 176 Y HA 0.294 4.844 4.550 -0.000 0.000 0.339 176 Y C -2.020 173.867 175.900 -0.022 0.000 1.012 176 Y CA -2.880 55.217 58.100 -0.006 0.000 1.262 176 Y CB 1.560 40.047 38.460 0.044 0.000 1.100 176 Y HN -0.048 nan 8.280 nan 0.000 0.559 177 P HA -0.245 nan 4.420 nan 0.000 0.217 177 P C 0.883 178.175 177.300 -0.014 0.000 1.158 177 P CA 2.163 65.209 63.100 -0.090 0.000 0.887 177 P CB 0.227 31.772 31.700 -0.257 0.000 0.792 178 H N -1.828 117.324 119.070 0.137 0.000 2.333 178 H HA -0.048 4.508 4.556 -0.000 0.000 0.302 178 H C 1.885 177.327 175.328 0.191 0.000 1.075 178 H CA 0.691 56.823 56.048 0.140 0.000 1.348 178 H CB -0.695 29.130 29.762 0.106 0.000 1.393 178 H HN -0.110 nan 8.280 nan 0.000 0.509 179 V N 1.070 121.156 119.914 0.287 0.000 2.295 179 V HA -0.282 3.838 4.120 -0.000 0.000 0.246 179 V C 2.643 178.965 176.094 0.380 0.000 1.049 179 V CA 1.662 64.117 62.300 0.259 0.000 1.024 179 V CB -0.914 30.977 31.823 0.112 0.000 0.648 179 V HN 0.571 nan 8.190 nan 0.000 0.447 180 A N 0.018 123.020 122.820 0.303 0.000 1.908 180 A HA -0.159 4.161 4.320 -0.000 0.000 0.218 180 A C 2.422 180.179 177.584 0.289 0.000 1.181 180 A CA 2.285 54.506 52.037 0.307 0.000 0.627 180 A CB -0.810 18.320 19.000 0.217 0.000 0.818 180 A HN 0.582 nan 8.150 nan 0.000 0.445 181 A N -1.553 121.411 122.820 0.240 0.000 1.898 181 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 181 A C 2.015 179.707 177.584 0.179 0.000 1.181 181 A CA 1.535 53.677 52.037 0.175 0.000 0.620 181 A CB -0.951 18.148 19.000 0.164 0.000 0.819 181 A HN 0.917 nan 8.150 nan 0.000 0.442 182 W N -0.663 120.688 121.300 0.085 0.000 2.358 182 W HA -0.242 4.418 4.660 -0.000 0.000 0.303 182 W C 1.926 178.504 176.519 0.099 0.000 1.208 182 W CA 1.979 59.350 57.345 0.044 0.000 1.274 182 W CB -0.438 29.057 29.460 0.058 0.000 1.138 182 W HN 0.447 nan 8.180 nan 0.000 0.515 183 Y N 1.750 122.100 120.300 0.083 0.000 2.200 183 Y HA -0.193 4.357 4.550 -0.000 0.000 0.290 183 Y C 2.570 178.334 175.900 -0.226 0.000 1.137 183 Y CA 2.438 60.430 58.100 -0.180 0.000 1.163 183 Y CB -1.015 37.543 38.460 0.163 0.000 0.988 183 Y HN 0.078 nan 8.280 nan 0.000 0.518 184 E N 0.735 120.839 120.200 -0.160 0.000 2.118 184 E HA -0.229 4.121 4.350 -0.000 0.000 0.195 184 E C 2.140 178.579 176.600 -0.269 0.000 0.992 184 E CA 1.468 57.722 56.400 -0.243 0.000 0.804 184 E CB -0.064 29.588 29.700 -0.080 0.000 0.741 184 E HN 0.559 nan 8.360 nan 0.000 0.458 185 R N -0.591 119.753 120.500 -0.260 0.000 2.055 185 R HA 0.002 4.342 4.340 -0.000 0.000 0.226 185 R C 2.559 178.659 176.300 -0.333 0.000 1.135 185 R CA 1.673 57.619 56.100 -0.257 0.000 0.959 185 R CB -0.555 29.603 30.300 -0.237 0.000 0.854 185 R HN 0.109 nan 8.270 nan 0.000 0.431 186 T N 1.188 115.416 114.554 -0.543 0.000 2.833 186 T HA -0.077 4.273 4.350 -0.000 0.000 0.269 186 T C 1.746 176.219 174.700 -0.377 0.000 1.054 186 T CA 1.004 62.778 62.100 -0.544 0.000 1.135 186 T CB -0.141 68.093 68.868 -1.057 0.000 0.869 186 T HN 0.244 nan 8.240 nan 0.000 0.466 187 R N 0.925 121.168 120.500 -0.429 0.000 2.127 187 R HA -0.066 4.274 4.340 -0.000 0.000 0.238 187 R C 2.359 178.531 176.300 -0.213 0.000 1.134 187 R CA 1.263 57.160 56.100 -0.339 0.000 0.975 187 R CB -0.081 29.907 30.300 -0.519 0.000 0.865 187 R HN 0.407 nan 8.270 nan 0.000 0.447 188 K N -0.080 120.199 120.400 -0.202 0.000 2.168 188 K HA -0.012 4.308 4.320 -0.000 0.000 0.201 188 K C 1.743 178.286 176.600 -0.095 0.000 1.049 188 K CA 0.718 56.926 56.287 -0.130 0.000 0.974 188 K CB 0.254 32.681 32.500 -0.121 0.000 0.792 188 K HN 0.142 nan 8.250 nan 0.000 0.463 189 E N 1.146 121.286 120.200 -0.100 0.000 2.358 189 E HA 0.025 4.375 4.350 -0.000 0.000 0.195 189 E C 0.141 176.721 176.600 -0.032 0.000 1.010 189 E CA -0.091 56.277 56.400 -0.054 0.000 0.856 189 E CB 0.228 29.906 29.700 -0.036 0.000 0.795 189 E HN 0.202 nan 8.360 nan 0.000 0.504 190 A N 2.781 125.572 122.820 -0.048 0.000 2.488 190 A HA 0.186 4.506 4.320 -0.000 0.000 0.249 190 A C -2.302 175.274 177.584 -0.014 0.000 1.083 190 A CA -1.200 50.827 52.037 -0.016 0.000 0.768 190 A CB -0.053 18.936 19.000 -0.017 0.000 1.017 190 A HN -0.120 nan 8.150 nan 0.000 0.496 191 P HA 0.279 nan 4.420 nan 0.000 0.268 191 P C 0.972 178.263 177.300 -0.015 0.000 1.204 191 P CA 1.789 64.881 63.100 -0.013 0.000 0.768 191 P CB 0.739 32.431 31.700 -0.013 0.000 0.842 192 G N 2.750 111.538 108.800 -0.020 0.000 2.143 192 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.248 192 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.248 192 G C 1.161 176.056 174.900 -0.008 0.000 0.991 192 G CA 0.337 45.427 45.100 -0.018 0.000 0.689 192 G HN 0.645 nan 8.290 nan 0.000 0.522 193 A N 0.081 122.892 122.820 -0.015 0.000 1.948 193 A HA 0.233 4.553 4.320 -0.000 0.000 0.220 193 A C 2.845 180.424 177.584 -0.009 0.000 1.177 193 A CA 2.815 54.840 52.037 -0.020 0.000 0.636 193 A CB -0.824 18.150 19.000 -0.043 0.000 0.815 193 A HN 1.891 nan 8.150 nan 0.000 0.449 194 A N -0.175 122.640 122.820 -0.008 0.000 1.933 194 A HA -0.063 4.257 4.320 -0.000 0.000 0.218 194 A C 2.104 179.699 177.584 0.018 0.000 1.175 194 A CA 1.488 53.525 52.037 0.001 0.000 0.628 194 A CB -0.569 18.430 19.000 -0.002 0.000 0.814 194 A HN 0.532 nan 8.150 nan 0.000 0.444 195 I N -0.284 120.298 120.570 0.020 0.000 2.202 195 I HA -0.256 3.914 4.170 -0.000 0.000 0.242 195 I C 2.517 178.671 176.117 0.062 0.000 1.091 195 I CA 1.513 62.838 61.300 0.041 0.000 1.368 195 I CB -0.541 37.477 38.000 0.029 0.000 1.058 195 I HN 0.520 nan 8.210 nan 0.000 0.410 196 N N 0.858 119.589 118.700 0.051 0.000 2.069 196 N HA -0.223 4.517 4.740 -0.000 0.000 0.191 196 N C 1.786 177.336 175.510 0.067 0.000 1.031 196 N CA 1.337 54.426 53.050 0.064 0.000 0.852 196 N CB 0.133 38.652 38.487 0.053 0.000 1.018 196 N HN 0.273 nan 8.380 nan 0.000 0.423 197 E N 0.744 120.972 120.200 0.047 0.000 2.077 197 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 197 E C 1.916 178.551 176.600 0.059 0.000 0.989 197 E CA 0.936 57.363 56.400 0.045 0.000 0.800 197 E CB -0.401 29.310 29.700 0.018 0.000 0.746 197 E HN 0.482 nan 8.360 nan 0.000 0.452 198 A N 1.087 123.943 122.820 0.059 0.000 1.898 198 A HA -0.044 4.276 4.320 -0.000 0.000 0.216 198 A C 2.507 180.147 177.584 0.093 0.000 1.181 198 A CA 1.822 53.899 52.037 0.068 0.000 0.620 198 A CB -1.041 17.997 19.000 0.064 0.000 0.819 198 A HN 0.333 nan 8.150 nan 0.000 0.442 199 G N 1.045 109.913 108.800 0.113 0.000 2.440 199 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.218 199 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.218 199 G C 1.533 176.533 174.900 0.165 0.000 1.154 199 G CA 1.274 46.463 45.100 0.148 0.000 0.767 199 G HN 0.866 nan 8.290 nan 0.000 0.552 200 I N -1.716 118.938 120.570 0.141 0.000 2.423 200 I HA -0.070 4.100 4.170 -0.000 0.000 0.254 200 I C 2.048 178.280 176.117 0.192 0.000 1.151 200 I CA 1.526 62.928 61.300 0.170 0.000 1.421 200 I CB -0.222 37.847 38.000 0.115 0.000 1.079 200 I HN -0.030 nan 8.210 nan 0.000 0.431 201 E N 1.421 121.697 120.200 0.127 0.000 2.204 201 E HA -0.134 4.216 4.350 -0.000 0.000 0.194 201 E C 1.994 178.638 176.600 0.073 0.000 0.989 201 E CA 0.845 57.298 56.400 0.089 0.000 0.824 201 E CB -0.188 29.548 29.700 0.060 0.000 0.756 201 E HN 0.628 nan 8.360 nan 0.000 0.477 202 E N -0.375 119.883 120.200 0.097 0.000 2.358 202 E HA -0.059 4.291 4.350 -0.000 0.000 0.195 202 E C 1.633 178.242 176.600 0.015 0.000 1.010 202 E CA 0.132 56.557 56.400 0.041 0.000 0.856 202 E CB -0.173 29.572 29.700 0.075 0.000 0.795 202 E HN 0.234 nan 8.360 nan 0.000 0.504 203 F N 1.407 121.374 119.950 0.028 0.000 2.387 203 F HA 0.071 4.598 4.527 -0.000 0.000 0.294 203 F C 2.322 178.205 175.800 0.138 0.000 1.093 203 F CA 0.603 58.699 58.000 0.160 0.000 1.420 203 F CB 0.143 39.321 39.000 0.296 0.000 1.086 203 F HN -0.166 nan 8.300 nan 0.000 0.531 204 R N 1.238 121.828 120.500 0.151 0.000 2.200 204 R HA -0.145 4.195 4.340 -0.000 0.000 0.234 204 R C 0.990 177.297 176.300 0.013 0.000 1.127 204 R CA 1.087 57.242 56.100 0.093 0.000 0.989 204 R CB -0.294 30.042 30.300 0.059 0.000 0.869 204 R HN 0.214 nan 8.270 nan 0.000 0.459 205 K N 0.222 120.482 120.400 -0.233 0.000 3.077 205 K HA -0.093 4.227 4.320 -0.000 0.000 0.269 205 K C -0.397 175.897 176.600 -0.511 0.000 0.973 205 K CA 0.306 56.388 56.287 -0.342 0.000 1.162 205 K CB 0.181 32.448 32.500 -0.389 0.000 1.079 205 K HN 0.302 nan 8.250 nan 0.000 0.456 206 Y N -2.010 118.275 120.300 -0.025 0.000 2.648 206 Y HA 0.233 4.783 4.550 -0.000 0.000 0.270 206 Y C 0.066 175.775 175.900 -0.319 0.000 1.043 206 Y CA -0.829 57.145 58.100 -0.210 0.000 1.238 206 Y CB 0.423 38.613 38.460 -0.450 0.000 1.385 206 Y HN -0.075 nan 8.280 nan 0.000 0.569 207 F N 0.000 119.935 119.950 -0.025 0.000 2.286 207 F HA 0.000 4.527 4.527 -0.000 0.000 0.279 207 F CA 0.000 57.997 58.000 -0.005 0.000 1.383 207 F CB 0.000 39.008 39.000 0.013 0.000 1.145 207 F HN 0.000 nan 8.300 nan 0.000 0.574