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 1q7l_1_C DATA FIRST_RESID 8 DATA SEQUENCE EEHPSVTLFR QYLRIRTVQP KPDYGAAVAF FEETARQLGL GCQKVEVAPG DATA SEQUENCE YVVTVLTWPG TNPTLSSILL NSHTDVVPVF KEHWSHDPFE AFKDSEGYIY DATA SEQUENCE ARGAQDMKCV SIQYLEAVRR LKVEGHRFPR TIHMTFVPDE EVGGHQGMEL DATA SEQUENCE FVQRPEFHAL RAGFALDEGI ANPTDAFTVF YSERSPWWVR 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 8 E HA 0.000 nan 4.350 nan 0.000 0.291 8 E C 0.000 176.603 176.600 0.006 0.000 1.382 8 E CA 0.000 56.396 56.400 -0.006 0.000 0.976 8 E CB 0.000 29.697 29.700 -0.005 0.000 0.812 9 E N 2.341 122.546 120.200 0.009 0.000 2.392 9 E HA -0.039 4.150 4.350 -0.268 0.000 0.264 9 E C -0.432 176.202 176.600 0.057 0.000 1.024 9 E CA -0.449 55.974 56.400 0.038 0.000 0.903 9 E CB 0.485 30.202 29.700 0.029 0.000 0.963 9 E HN 0.264 nan 8.360 nan 0.000 0.432 10 H N 5.280 124.360 119.070 0.016 0.000 2.848 10 H HA 0.025 4.419 4.556 -0.269 0.000 0.341 10 H C -1.802 173.546 175.328 0.034 0.000 1.060 10 H CA -1.601 54.460 56.048 0.022 0.000 1.444 10 H CB 1.310 31.085 29.762 0.023 0.000 1.446 10 H HN 0.482 nan 8.280 nan 0.000 0.583 11 P HA -0.114 nan 4.420 nan 0.000 0.218 11 P C 1.441 178.873 177.300 0.220 0.000 1.148 11 P CA 1.129 64.266 63.100 0.060 0.000 0.822 11 P CB 0.298 31.977 31.700 -0.036 0.000 0.784 12 S N -0.742 115.231 115.700 0.456 0.000 2.383 12 S HA -0.083 4.227 4.470 -0.268 0.000 0.227 12 S C 1.994 176.731 174.600 0.229 0.000 1.026 12 S CA 1.028 59.391 58.200 0.271 0.000 0.981 12 S CB -1.081 62.203 63.200 0.140 0.000 0.818 12 S HN -0.006 nan 8.310 nan 0.000 0.472 13 V N 1.820 121.880 119.914 0.243 0.000 2.358 13 V HA -0.161 3.798 4.120 -0.268 0.000 0.246 13 V C 2.499 178.724 176.094 0.220 0.000 1.047 13 V CA 1.991 64.438 62.300 0.244 0.000 1.035 13 V CB -1.358 30.575 31.823 0.184 0.000 0.658 13 V HN 0.495 nan 8.190 nan 0.000 0.452 14 T N 0.677 115.329 114.554 0.164 0.000 2.720 14 T HA -0.230 3.959 4.350 -0.268 0.000 0.268 14 T C 1.886 176.670 174.700 0.139 0.000 1.037 14 T CA 1.997 64.165 62.100 0.114 0.000 1.144 14 T CB -0.361 68.556 68.868 0.081 0.000 0.864 14 T HN 0.306 nan 8.240 nan 0.000 0.444 15 L N 0.581 121.915 121.223 0.186 0.000 2.056 15 L HA 0.085 4.264 4.340 -0.268 0.000 0.207 15 L C 2.023 179.067 176.870 0.290 0.000 1.078 15 L CA 1.507 56.482 54.840 0.226 0.000 0.749 15 L CB -0.897 41.294 42.059 0.221 0.000 0.901 15 L HN 0.187 nan 8.230 nan 0.000 0.433 16 F N 0.897 120.920 119.950 0.122 0.000 2.095 16 F HA -0.237 4.148 4.527 -0.236 0.000 0.298 16 F C 2.558 178.404 175.800 0.077 0.000 1.104 16 F CA 1.891 59.961 58.000 0.117 0.000 1.232 16 F CB -0.554 38.496 39.000 0.083 0.000 0.987 16 F HN 0.077 nan 8.300 nan 0.000 0.475 17 R N -0.167 120.315 120.500 -0.031 0.000 2.081 17 R HA -0.206 3.974 4.340 -0.268 0.000 0.235 17 R C 2.368 178.603 176.300 -0.108 0.000 1.131 17 R CA 1.564 57.554 56.100 -0.183 0.000 0.960 17 R CB -0.723 29.517 30.300 -0.100 0.000 0.856 17 R HN 0.483 nan 8.270 nan 0.000 0.436 18 Q N 0.002 119.795 119.800 -0.013 0.000 2.061 18 Q HA -0.249 3.931 4.340 -0.268 0.000 0.204 18 Q C 1.871 177.800 176.000 -0.118 0.000 0.984 18 Q CA 1.721 57.509 55.803 -0.025 0.000 0.846 18 Q CB -0.170 28.606 28.738 0.063 0.000 0.902 18 Q HN 0.363 nan 8.270 nan 0.000 0.421 19 Y N 0.910 121.007 120.300 -0.337 0.000 2.242 19 Y HA -0.125 4.277 4.550 -0.246 0.000 0.291 19 Y C 1.785 177.503 175.900 -0.303 0.000 1.137 19 Y CA 1.149 58.905 58.100 -0.573 0.000 1.181 19 Y CB -0.300 37.802 38.460 -0.596 0.000 0.989 19 Y HN 0.122 nan 8.280 nan 0.000 0.527 20 L N -0.151 120.878 121.223 -0.324 0.000 2.265 20 L HA -0.185 3.995 4.340 -0.268 0.000 0.215 20 L C 2.174 178.930 176.870 -0.190 0.000 1.117 20 L CA 1.180 55.816 54.840 -0.342 0.000 0.782 20 L CB -0.368 41.452 42.059 -0.399 0.000 0.914 20 L HN 0.125 nan 8.230 nan 0.000 0.441 21 R N -0.207 120.204 120.500 -0.149 0.000 2.297 21 R HA 0.167 4.346 4.340 -0.268 0.000 0.197 21 R C 0.457 176.713 176.300 -0.072 0.000 0.943 21 R CA 0.066 56.134 56.100 -0.054 0.000 1.038 21 R CB 0.048 30.317 30.300 -0.052 0.000 0.957 21 R HN 0.280 nan 8.270 nan 0.000 0.484 22 I N 2.283 122.755 120.570 -0.164 0.000 2.452 22 I HA 0.029 4.039 4.170 -0.268 0.000 0.287 22 I C 0.469 176.464 176.117 -0.204 0.000 1.079 22 I CA 0.063 61.255 61.300 -0.180 0.000 1.387 22 I CB 0.710 38.592 38.000 -0.198 0.000 1.404 22 I HN -0.096 nan 8.210 nan 0.000 0.522 23 R N 4.343 124.677 120.500 -0.277 0.000 3.710 23 R HA 0.071 4.251 4.340 -0.268 0.000 0.201 23 R C 0.550 176.609 176.300 -0.402 0.000 1.641 23 R CA -0.076 55.717 56.100 -0.512 0.000 1.390 23 R CB -0.438 29.508 30.300 -0.590 0.000 1.341 23 R HN 0.656 nan 8.270 nan 0.000 0.728 24 T N -2.613 111.774 114.554 -0.279 0.000 3.327 24 T HA 0.095 4.285 4.350 -0.268 0.000 0.241 24 T C 0.477 175.052 174.700 -0.208 0.000 0.907 24 T CA -0.420 61.536 62.100 -0.240 0.000 0.931 24 T CB 0.098 68.922 68.868 -0.074 0.000 1.112 24 T HN 0.099 nan 8.240 nan 0.000 0.589 25 V N 2.208 121.957 119.914 -0.275 0.000 2.498 25 V HA 0.258 4.218 4.120 -0.268 0.000 0.279 25 V C 0.222 176.228 176.094 -0.148 0.000 1.048 25 V CA -0.749 61.458 62.300 -0.154 0.000 0.967 25 V CB 1.025 32.712 31.823 -0.226 0.000 0.988 25 V HN 0.518 nan 8.190 nan 0.000 0.473 26 Q N 7.855 127.622 119.800 -0.055 0.000 2.428 26 Q HA 0.169 4.349 4.340 -0.268 0.000 0.276 26 Q C -1.672 174.307 176.000 -0.035 0.000 1.059 26 Q CA -1.009 54.775 55.803 -0.032 0.000 0.923 26 Q CB 0.440 29.191 28.738 0.022 0.000 1.283 26 Q HN 0.647 nan 8.270 nan 0.000 0.447 27 P HA 0.100 nan 4.420 nan 0.000 0.261 27 P C -0.236 177.050 177.300 -0.023 0.000 1.268 27 P CA 0.469 63.570 63.100 0.001 0.000 0.833 27 P CB 0.744 32.456 31.700 0.022 0.000 1.231 28 K N 1.131 121.478 120.400 -0.088 0.000 2.762 28 K HA 0.372 4.531 4.320 -0.268 0.000 0.180 28 K C -2.758 173.690 176.600 -0.254 0.000 1.067 28 K CA -1.603 54.605 56.287 -0.131 0.000 0.973 28 K CB 1.360 33.803 32.500 -0.095 0.000 1.290 28 K HN 0.082 nan 8.250 nan 0.000 0.604 29 P HA -0.031 nan 4.420 nan 0.000 0.269 29 P C -0.154 176.815 177.300 -0.552 0.000 1.209 29 P CA -0.143 62.586 63.100 -0.617 0.000 0.776 29 P CB 0.563 31.563 31.700 -1.167 0.000 0.876 30 D N 1.810 121.986 120.400 -0.372 0.000 2.608 30 D HA 0.000 4.480 4.640 -0.268 0.000 0.224 30 D C 0.351 176.590 176.300 -0.102 0.000 1.123 30 D CA 0.042 53.918 54.000 -0.207 0.000 1.030 30 D CB -0.426 40.276 40.800 -0.164 0.000 1.093 30 D HN 0.231 nan 8.370 nan 0.000 0.497 31 Y N 0.680 120.968 120.300 -0.020 0.000 2.293 31 Y HA 0.001 4.396 4.550 -0.259 0.000 0.291 31 Y C 2.506 178.429 175.900 0.039 0.000 1.137 31 Y CA 1.052 59.169 58.100 0.027 0.000 1.202 31 Y CB -0.527 37.934 38.460 0.002 0.000 0.990 31 Y HN 0.378 nan 8.280 nan 0.000 0.537 32 G N -0.284 108.610 108.800 0.157 0.000 2.440 32 G HA2 -0.271 3.528 3.960 -0.268 0.000 0.218 32 G HA3 -0.271 3.528 3.960 -0.268 0.000 0.218 32 G C 1.955 176.909 174.900 0.090 0.000 1.154 32 G CA 1.138 46.299 45.100 0.102 0.000 0.767 32 G HN 0.468 nan 8.290 nan 0.000 0.552 33 A N 0.991 123.847 122.820 0.059 0.000 1.930 33 A HA 0.320 4.479 4.320 -0.268 0.000 0.217 33 A C 2.797 180.429 177.584 0.079 0.000 1.175 33 A CA 2.145 54.208 52.037 0.043 0.000 0.627 33 A CB -0.677 18.318 19.000 -0.009 0.000 0.815 33 A HN 0.752 nan 8.150 nan 0.000 0.443 34 A N -0.491 122.407 122.820 0.130 0.000 1.873 34 A HA 0.009 4.169 4.320 -0.268 0.000 0.215 34 A C 2.213 179.937 177.584 0.234 0.000 1.186 34 A CA 1.721 53.873 52.037 0.192 0.000 0.616 34 A CB -1.000 18.234 19.000 0.391 0.000 0.823 34 A HN 0.382 nan 8.150 nan 0.000 0.442 35 V N 0.047 120.130 119.914 0.282 0.000 2.332 35 V HA -0.287 3.672 4.120 -0.268 0.000 0.248 35 V C 3.058 179.251 176.094 0.164 0.000 1.055 35 V CA 2.031 64.493 62.300 0.270 0.000 1.038 35 V CB -1.282 30.653 31.823 0.186 0.000 0.651 35 V HN 0.624 nan 8.190 nan 0.000 0.450 36 A N -0.454 122.429 122.820 0.105 0.000 1.902 36 A HA -0.255 3.904 4.320 -0.268 0.000 0.217 36 A C 2.116 179.704 177.584 0.007 0.000 1.181 36 A CA 2.076 54.145 52.037 0.054 0.000 0.623 36 A CB -0.735 18.293 19.000 0.046 0.000 0.818 36 A HN 0.561 nan 8.150 nan 0.000 0.443 37 F N -0.187 119.647 119.950 -0.193 0.000 2.134 37 F HA -0.164 4.213 4.527 -0.250 0.000 0.299 37 F C 1.789 177.319 175.800 -0.450 0.000 1.097 37 F CA 1.736 59.523 58.000 -0.356 0.000 1.264 37 F CB -0.340 38.346 39.000 -0.523 0.000 1.001 37 F HN 0.199 nan 8.300 nan 0.000 0.479 38 F N 1.095 120.922 119.950 -0.204 0.000 2.186 38 F HA -0.083 4.284 4.527 -0.266 0.000 0.299 38 F C 2.380 178.035 175.800 -0.241 0.000 1.090 38 F CA 1.466 59.244 58.000 -0.370 0.000 1.307 38 F CB -1.108 37.691 39.000 -0.335 0.000 1.019 38 F HN 0.049 nan 8.300 nan 0.000 0.489 39 E N -0.050 120.166 120.200 0.026 0.000 2.051 39 E HA -0.258 3.932 4.350 -0.268 0.000 0.192 39 E C 2.060 178.622 176.600 -0.063 0.000 0.991 39 E CA 1.445 57.851 56.400 0.009 0.000 0.799 39 E CB -0.214 29.501 29.700 0.025 0.000 0.748 39 E HN 0.265 nan 8.360 nan 0.000 0.449 40 E N 0.554 120.676 120.200 -0.130 0.000 2.077 40 E HA -0.147 4.042 4.350 -0.268 0.000 0.193 40 E C 1.961 178.434 176.600 -0.211 0.000 0.989 40 E CA 1.772 58.078 56.400 -0.157 0.000 0.800 40 E CB -0.261 29.342 29.700 -0.162 0.000 0.746 40 E HN 0.078 nan 8.360 nan 0.000 0.452 41 T N 0.196 114.537 114.554 -0.355 0.000 2.788 41 T HA -0.101 4.088 4.350 -0.268 0.000 0.268 41 T C 1.800 176.405 174.700 -0.159 0.000 1.044 41 T CA 1.396 63.294 62.100 -0.337 0.000 1.139 41 T CB -0.499 68.051 68.868 -0.531 0.000 0.867 41 T HN 0.356 nan 8.240 nan 0.000 0.454 42 A N 1.825 124.589 122.820 -0.093 0.000 1.902 42 A HA -0.133 4.027 4.320 -0.268 0.000 0.217 42 A C 2.303 179.863 177.584 -0.041 0.000 1.181 42 A CA 1.768 53.788 52.037 -0.028 0.000 0.623 42 A CB -0.629 18.386 19.000 0.025 0.000 0.818 42 A HN 0.408 nan 8.150 nan 0.000 0.443 43 R N -0.386 120.085 120.500 -0.049 0.000 2.083 43 R HA -0.208 3.971 4.340 -0.268 0.000 0.237 43 R C 2.326 178.594 176.300 -0.054 0.000 1.137 43 R CA 2.039 58.114 56.100 -0.041 0.000 0.951 43 R CB -0.339 29.937 30.300 -0.040 0.000 0.851 43 R HN 0.715 nan 8.270 nan 0.000 0.434 44 Q N -0.080 119.674 119.800 -0.076 0.000 2.167 44 Q HA -0.090 4.090 4.340 -0.268 0.000 0.202 44 Q C 2.042 177.995 176.000 -0.078 0.000 0.970 44 Q CA 1.114 56.872 55.803 -0.075 0.000 0.855 44 Q CB 0.101 28.785 28.738 -0.091 0.000 0.911 44 Q HN 0.416 nan 8.270 nan 0.000 0.438 45 L N -0.757 120.411 121.223 -0.091 0.000 2.558 45 L HA 0.149 4.329 4.340 -0.268 0.000 0.225 45 L C 0.964 177.765 176.870 -0.116 0.000 1.128 45 L CA 0.287 55.057 54.840 -0.116 0.000 0.868 45 L CB -0.111 41.867 42.059 -0.135 0.000 1.006 45 L HN 0.341 nan 8.230 nan 0.000 0.454 46 G N 1.438 110.196 108.800 -0.071 0.000 2.272 46 G HA2 -0.266 3.533 3.960 -0.268 0.000 0.280 46 G HA3 -0.266 3.533 3.960 -0.268 0.000 0.280 46 G C -0.070 174.814 174.900 -0.028 0.000 1.067 46 G CA 0.022 45.097 45.100 -0.041 0.000 0.902 46 G HN 0.234 nan 8.290 nan 0.000 0.500 47 L N -0.193 121.017 121.223 -0.021 0.000 2.344 47 L HA 0.729 4.909 4.340 -0.268 0.000 0.272 47 L C 1.398 178.306 176.870 0.063 0.000 1.035 47 L CA -0.694 54.162 54.840 0.026 0.000 0.807 47 L CB 1.389 43.460 42.059 0.020 0.000 1.237 47 L HN 0.244 nan 8.230 nan 0.000 0.442 48 G N -0.114 108.745 108.800 0.099 0.000 2.544 48 G HA2 0.286 4.086 3.960 -0.268 0.000 0.242 48 G HA3 0.286 4.086 3.960 -0.268 0.000 0.242 48 G C -0.928 174.035 174.900 0.105 0.000 1.247 48 G CA -0.113 45.047 45.100 0.099 0.000 0.840 48 G HN 0.643 nan 8.290 nan 0.000 0.578 49 C N 2.011 121.366 119.300 0.092 0.000 2.516 49 C HA 0.703 5.002 4.460 -0.268 0.000 0.338 49 C C -0.512 174.531 174.990 0.088 0.000 1.132 49 C CA -0.707 58.369 59.018 0.096 0.000 1.310 49 C CB 0.654 28.443 27.740 0.081 0.000 1.898 49 C HN 0.875 nan 8.230 nan 0.000 0.452 50 Q N 4.520 124.376 119.800 0.093 0.000 2.337 50 Q HA 0.527 4.706 4.340 -0.268 0.000 0.270 50 Q C -1.211 174.835 176.000 0.077 0.000 1.043 50 Q CA -0.447 55.406 55.803 0.083 0.000 0.794 50 Q CB 1.309 30.100 28.738 0.088 0.000 1.281 50 Q HN 0.749 nan 8.270 nan 0.000 0.446 51 K N 2.374 122.817 120.400 0.072 0.000 2.235 51 K HA 0.499 4.658 4.320 -0.268 0.000 0.266 51 K C -1.289 175.354 176.600 0.071 0.000 0.980 51 K CA -0.615 55.710 56.287 0.062 0.000 0.849 51 K CB 1.974 34.512 32.500 0.062 0.000 1.098 51 K HN 0.331 nan 8.250 nan 0.000 0.445 52 V N 2.888 122.843 119.914 0.067 0.000 2.376 52 V HA 0.145 4.104 4.120 -0.268 0.000 0.287 52 V C -0.322 175.827 176.094 0.092 0.000 1.015 52 V CA -0.785 61.587 62.300 0.118 0.000 0.834 52 V CB 1.263 33.238 31.823 0.254 0.000 1.001 52 V HN 0.753 nan 8.190 nan 0.000 0.428 53 E N 3.350 123.604 120.200 0.090 0.000 1.941 53 E HA 0.209 4.398 4.350 -0.268 0.000 0.275 53 E C 0.930 177.592 176.600 0.105 0.000 1.113 53 E CA -0.298 56.154 56.400 0.086 0.000 0.878 53 E CB 1.251 30.995 29.700 0.073 0.000 1.070 53 E HN 0.707 nan 8.360 nan 0.000 0.399 54 V N 1.843 121.827 119.914 0.116 0.000 2.951 54 V HA 0.353 4.313 4.120 -0.268 0.000 0.255 54 V C 0.608 176.754 176.094 0.086 0.000 1.088 54 V CA 0.765 63.132 62.300 0.111 0.000 1.109 54 V CB -0.299 31.595 31.823 0.119 0.000 0.724 54 V HN 0.495 nan 8.190 nan 0.000 0.471 55 A N -0.458 122.438 122.820 0.128 0.000 2.606 55 A HA 0.804 4.964 4.320 -0.268 0.000 0.293 55 A C -3.311 174.414 177.584 0.235 0.000 1.082 55 A CA -1.675 50.451 52.037 0.148 0.000 0.685 55 A CB 0.980 20.028 19.000 0.080 0.000 1.284 55 A HN 0.111 nan 8.150 nan 0.000 0.408 56 P HA 0.347 nan 4.420 nan 0.000 0.267 56 P C 0.973 178.356 177.300 0.140 0.000 1.209 56 P CA 2.118 65.302 63.100 0.139 0.000 0.763 56 P CB 0.669 32.431 31.700 0.104 0.000 0.816 57 G N 2.132 110.945 108.800 0.023 0.000 2.175 57 G HA2 -0.252 3.547 3.960 -0.268 0.000 0.244 57 G HA3 -0.252 3.547 3.960 -0.268 0.000 0.244 57 G C -0.424 174.246 174.900 -0.383 0.000 0.982 57 G CA -0.404 44.598 45.100 -0.164 0.000 0.641 57 G HN 0.478 nan 8.290 nan 0.000 0.527 58 Y N 0.104 120.395 120.300 -0.015 0.000 2.555 58 Y HA 0.574 4.964 4.550 -0.268 0.000 0.326 58 Y C 0.094 175.930 175.900 -0.107 0.000 0.984 58 Y CA -0.883 57.150 58.100 -0.111 0.000 1.298 58 Y CB 1.840 40.252 38.460 -0.081 0.000 1.094 58 Y HN 0.081 nan 8.280 nan 0.000 0.500 59 V N 4.459 124.339 119.914 -0.055 0.000 2.370 59 V HA 0.362 4.321 4.120 -0.268 0.000 0.283 59 V C -0.107 175.943 176.094 -0.073 0.000 1.023 59 V CA -0.966 61.319 62.300 -0.024 0.000 0.857 59 V CB 1.608 33.434 31.823 0.004 0.000 0.985 59 V HN 0.396 nan 8.190 nan 0.000 0.443 60 V N 4.515 124.364 119.914 -0.107 0.000 2.461 60 V HA 0.341 4.300 4.120 -0.268 0.000 0.275 60 V C 0.503 176.506 176.094 -0.153 0.000 1.047 60 V CA -0.066 62.086 62.300 -0.247 0.000 0.955 60 V CB 1.566 33.014 31.823 -0.626 0.000 0.988 60 V HN 0.952 nan 8.190 nan 0.000 0.471 61 T N 4.807 119.312 114.554 -0.083 0.000 2.779 61 T HA 0.553 4.743 4.350 -0.268 0.000 0.280 61 T C -0.374 174.341 174.700 0.025 0.000 0.987 61 T CA -0.369 61.748 62.100 0.029 0.000 0.966 61 T CB 1.478 70.419 68.868 0.123 0.000 0.933 61 T HN 0.355 nan 8.240 nan 0.000 0.442 62 V N 4.845 124.784 119.914 0.042 0.000 2.378 62 V HA 0.435 4.394 4.120 -0.268 0.000 0.288 62 V C -0.676 175.497 176.094 0.132 0.000 1.016 62 V CA -0.889 61.439 62.300 0.046 0.000 0.840 62 V CB 1.256 33.103 31.823 0.040 0.000 0.994 62 V HN 0.617 nan 8.190 nan 0.000 0.431 63 L N 4.375 125.699 121.223 0.170 0.000 2.295 63 L HA 0.691 4.870 4.340 -0.268 0.000 0.285 63 L C 0.410 177.400 176.870 0.200 0.000 1.035 63 L CA 0.486 55.444 54.840 0.196 0.000 0.806 63 L CB 1.943 44.157 42.059 0.258 0.000 1.214 63 L HN 0.666 nan 8.230 nan 0.000 0.426 64 T N 2.206 116.881 114.554 0.202 0.000 2.848 64 T HA 0.274 4.463 4.350 -0.268 0.000 0.285 64 T C -1.519 173.317 174.700 0.227 0.000 0.995 64 T CA -0.270 61.960 62.100 0.216 0.000 0.970 64 T CB 0.960 69.989 68.868 0.268 0.000 0.976 64 T HN 0.425 nan 8.240 nan 0.000 0.441 65 W N 7.277 128.551 121.300 -0.044 0.000 2.322 65 W HA 0.477 4.978 4.660 -0.266 0.000 0.321 65 W C -2.906 173.572 176.519 -0.068 0.000 0.991 65 W CA -3.221 54.106 57.345 -0.029 0.000 1.448 65 W CB 0.197 29.656 29.460 -0.002 0.000 1.239 65 W HN 0.372 nan 8.180 nan 0.000 0.399 66 P HA 0.141 nan 4.420 nan 0.000 0.265 66 P C 0.541 177.697 177.300 -0.240 0.000 1.193 66 P CA 0.502 63.554 63.100 -0.080 0.000 0.765 66 P CB 0.825 32.526 31.700 0.001 0.000 0.823 67 G N 1.184 109.844 108.800 -0.233 0.000 2.580 67 G HA2 0.306 4.106 3.960 -0.268 0.000 0.278 67 G HA3 0.306 4.106 3.960 -0.268 0.000 0.278 67 G C 0.981 175.780 174.900 -0.168 0.000 1.212 67 G CA -0.168 44.783 45.100 -0.249 0.000 0.939 67 G HN 0.486 nan 8.290 nan 0.000 0.513 68 T N -2.535 111.929 114.554 -0.151 0.000 3.081 68 T HA 0.050 4.239 4.350 -0.268 0.000 0.255 68 T C 0.801 175.459 174.700 -0.071 0.000 1.113 68 T CA 0.260 62.299 62.100 -0.102 0.000 1.082 68 T CB 0.053 68.864 68.868 -0.096 0.000 0.939 68 T HN 0.324 nan 8.240 nan 0.000 0.506 69 N N 2.319 120.977 118.700 -0.070 0.000 2.626 69 N HA 0.313 4.893 4.740 -0.268 0.000 0.249 69 N C -2.258 173.220 175.510 -0.053 0.000 1.021 69 N CA -2.392 50.626 53.050 -0.053 0.000 0.886 69 N CB 2.035 40.495 38.487 -0.046 0.000 1.149 69 N HN 0.026 nan 8.380 nan 0.000 0.517 70 P HA -0.017 nan 4.420 nan 0.000 0.239 70 P C 0.746 178.025 177.300 -0.035 0.000 1.184 70 P CA 0.758 63.836 63.100 -0.038 0.000 0.760 70 P CB 0.022 31.706 31.700 -0.026 0.000 0.884 71 T N -3.716 110.817 114.554 -0.036 0.000 3.081 71 T HA 0.176 4.366 4.350 -0.268 0.000 0.250 71 T C 0.760 175.436 174.700 -0.039 0.000 1.100 71 T CA -0.133 61.947 62.100 -0.034 0.000 1.038 71 T CB -0.409 68.442 68.868 -0.028 0.000 0.962 71 T HN -0.034 nan 8.240 nan 0.000 0.516 72 L N 3.096 124.292 121.223 -0.044 0.000 2.334 72 L HA 0.463 4.642 4.340 -0.268 0.000 0.277 72 L C 0.772 177.612 176.870 -0.050 0.000 1.075 72 L CA -1.038 53.774 54.840 -0.047 0.000 0.804 72 L CB 1.224 43.253 42.059 -0.050 0.000 1.174 72 L HN 0.268 nan 8.230 nan 0.000 0.438 73 S N 0.985 116.656 115.700 -0.048 0.000 2.573 73 S HA 0.183 4.493 4.470 -0.268 0.000 0.277 73 S C 0.183 174.760 174.600 -0.038 0.000 1.346 73 S CA -0.851 57.320 58.200 -0.048 0.000 1.034 73 S CB 0.921 64.095 63.200 -0.043 0.000 0.879 73 S HN 0.672 nan 8.310 nan 0.000 0.528 74 S N 1.900 117.584 115.700 -0.027 0.000 2.672 74 S HA 0.603 4.912 4.470 -0.268 0.000 0.276 74 S C -0.149 174.456 174.600 0.009 0.000 1.207 74 S CA -1.068 57.119 58.200 -0.022 0.000 1.002 74 S CB 0.252 63.479 63.200 0.044 0.000 0.998 74 S HN 0.626 nan 8.310 nan 0.000 0.542 75 I N 1.929 122.489 120.570 -0.016 0.000 2.315 75 I HA 0.322 4.331 4.170 -0.268 0.000 0.291 75 I C -0.284 175.823 176.117 -0.017 0.000 1.006 75 I CA -0.661 60.648 61.300 0.015 0.000 1.265 75 I CB 0.588 38.588 38.000 0.000 0.000 1.387 75 I HN 0.631 nan 8.210 nan 0.000 0.475 76 L N 6.951 128.149 121.223 -0.041 0.000 2.275 76 L HA 0.483 4.663 4.340 -0.268 0.000 0.288 76 L C -0.330 176.407 176.870 -0.222 0.000 1.046 76 L CA -0.563 54.232 54.840 -0.075 0.000 0.805 76 L CB 1.281 43.322 42.059 -0.030 0.000 1.193 76 L HN 0.353 nan 8.230 nan 0.000 0.426 77 L N 4.538 125.543 121.223 -0.363 0.000 2.301 77 L HA 0.412 4.592 4.340 -0.268 0.000 0.278 77 L C -0.354 176.164 176.870 -0.588 0.000 1.022 77 L CA -0.148 54.224 54.840 -0.780 0.000 0.854 77 L CB 0.804 42.072 42.059 -1.318 0.000 1.226 77 L HN 0.666 nan 8.230 nan 0.000 0.429 78 N N 1.647 120.226 118.700 -0.202 0.000 2.430 78 N HA 0.710 5.290 4.740 -0.268 0.000 0.298 78 N C -0.741 174.860 175.510 0.152 0.000 1.130 78 N CA -0.499 52.514 53.050 -0.063 0.000 0.894 78 N CB 2.040 40.517 38.487 -0.018 0.000 1.209 78 N HN 0.581 nan 8.380 nan 0.000 0.503 79 S N -0.669 115.067 115.700 0.060 0.000 2.587 79 S HA 0.334 4.644 4.470 -0.268 0.000 0.269 79 S C -1.465 173.236 174.600 0.168 0.000 1.154 79 S CA -1.088 57.195 58.200 0.138 0.000 0.824 79 S CB 1.020 64.330 63.200 0.184 0.000 1.118 79 S HN 0.763 nan 8.310 nan 0.000 0.462 80 H N -1.413 117.767 119.070 0.183 0.000 2.499 80 H HA 0.744 5.138 4.556 -0.270 0.000 0.340 80 H C 1.017 176.528 175.328 0.306 0.000 1.148 80 H CA -0.212 55.954 56.048 0.197 0.000 1.215 80 H CB 1.378 31.224 29.762 0.141 0.000 1.529 80 H HN 0.737 nan 8.280 nan 0.000 0.510 81 T N -1.348 113.480 114.554 0.457 0.000 3.057 81 T HA -0.013 4.177 4.350 -0.268 0.000 0.254 81 T C 0.391 175.356 174.700 0.442 0.000 1.094 81 T CA 0.018 62.424 62.100 0.511 0.000 1.088 81 T CB -0.341 68.897 68.868 0.618 0.000 0.934 81 T HN 0.789 nan 8.240 nan 0.000 0.497 82 D N 2.529 123.245 120.400 0.526 0.000 2.313 82 D HA 0.379 4.859 4.640 -0.268 0.000 0.247 82 D C 0.229 176.734 176.300 0.342 0.000 1.094 82 D CA -0.609 53.617 54.000 0.378 0.000 0.925 82 D CB 1.816 42.839 40.800 0.371 0.000 1.188 82 D HN 0.345 nan 8.370 nan 0.000 0.430 83 V N -1.838 118.194 119.914 0.195 0.000 3.040 83 V HA 0.637 4.596 4.120 -0.268 0.000 0.312 83 V C 0.457 176.631 176.094 0.133 0.000 1.115 83 V CA -1.131 61.281 62.300 0.187 0.000 0.998 83 V CB 1.161 33.082 31.823 0.163 0.000 1.042 83 V HN 0.624 nan 8.190 nan 0.000 0.433 84 V N -0.561 119.424 119.914 0.119 0.000 3.133 84 V HA 0.609 4.569 4.120 -0.268 0.000 0.305 84 V C -2.074 174.061 176.094 0.069 0.000 1.084 84 V CA -1.517 60.827 62.300 0.073 0.000 1.089 84 V CB 0.040 31.892 31.823 0.049 0.000 1.073 84 V HN 0.873 nan 8.190 nan 0.000 0.477 85 P HA 0.356 nan 4.420 nan 0.000 0.274 85 P C -0.573 176.717 177.300 -0.018 0.000 1.264 85 P CA 0.004 63.112 63.100 0.014 0.000 0.795 85 P CB 0.394 32.080 31.700 -0.024 0.000 1.064 86 V N -3.698 116.207 119.914 -0.014 0.000 3.040 86 V HA 0.603 4.562 4.120 -0.268 0.000 0.312 86 V C -1.225 174.903 176.094 0.056 0.000 1.115 86 V CA -0.788 61.518 62.300 0.010 0.000 0.998 86 V CB 1.824 33.573 31.823 -0.123 0.000 1.042 86 V HN 0.110 nan 8.190 nan 0.000 0.433 87 F N 2.921 123.049 119.950 0.296 0.000 2.291 87 F HA 0.514 4.879 4.527 -0.269 0.000 0.368 87 F C 1.505 177.454 175.800 0.248 0.000 1.085 87 F CA -1.440 56.693 58.000 0.223 0.000 1.165 87 F CB 1.204 40.384 39.000 0.300 0.000 1.429 87 F HN 0.824 nan 8.300 nan 0.000 0.503 88 K N 1.316 121.869 120.400 0.256 0.000 2.152 88 K HA -0.195 3.965 4.320 -0.268 0.000 0.206 88 K C 1.381 178.089 176.600 0.180 0.000 1.048 88 K CA 1.813 58.178 56.287 0.129 0.000 0.933 88 K CB -0.234 32.268 32.500 0.002 0.000 0.721 88 K HN 0.505 nan 8.250 nan 0.000 0.447 89 E N 1.581 121.813 120.200 0.053 0.000 2.333 89 E HA -0.219 3.970 4.350 -0.268 0.000 0.198 89 E C 0.748 177.327 176.600 -0.035 0.000 1.007 89 E CA 1.344 57.712 56.400 -0.054 0.000 0.845 89 E CB -0.476 29.117 29.700 -0.179 0.000 0.766 89 E HN 0.712 nan 8.360 nan 0.000 0.507 90 H N -1.478 117.737 119.070 0.243 0.000 2.539 90 H HA 0.159 4.552 4.556 -0.271 0.000 0.269 90 H C -0.349 175.022 175.328 0.072 0.000 0.980 90 H CA -0.457 55.677 56.048 0.144 0.000 1.152 90 H CB 0.074 29.923 29.762 0.145 0.000 1.407 90 H HN 0.065 nan 8.280 nan 0.000 0.564 91 W N 0.120 121.463 121.300 0.070 0.000 2.381 91 W HA 0.215 4.861 4.660 -0.023 0.000 0.329 91 W C 1.135 177.582 176.519 -0.120 0.000 1.157 91 W CA -0.395 56.955 57.345 0.008 0.000 1.240 91 W CB 1.344 30.803 29.460 -0.003 0.000 1.199 91 W HN -0.129 nan 8.180 nan 0.000 0.579 92 S N 0.396 116.068 115.700 -0.047 0.000 2.446 92 S HA -0.011 4.299 4.470 -0.268 0.000 0.225 92 S C -0.107 173.953 174.600 -0.899 0.000 1.016 92 S CA 0.683 58.614 58.200 -0.449 0.000 0.943 92 S CB -0.303 62.566 63.200 -0.552 0.000 0.786 92 S HN 0.325 nan 8.310 nan 0.000 0.508 93 H N 0.243 119.254 119.070 -0.098 0.000 2.961 93 H HA 0.223 4.602 4.556 -0.295 0.000 0.371 93 H C -1.315 174.017 175.328 0.008 0.000 1.190 93 H CA -1.140 54.786 56.048 -0.204 0.000 1.138 93 H CB 0.904 30.416 29.762 -0.418 0.000 1.816 93 H HN 0.040 nan 8.280 nan 0.000 0.551 94 D N 3.417 123.841 120.400 0.041 0.000 2.520 94 D HA -0.031 4.449 4.640 -0.268 0.000 0.243 94 D C -1.388 174.792 176.300 -0.200 0.000 1.160 94 D CA -1.022 52.943 54.000 -0.059 0.000 0.877 94 D CB 1.057 41.844 40.800 -0.021 0.000 1.150 94 D HN 0.238 nan 8.370 nan 0.000 0.494 95 P HA -0.094 nan 4.420 nan 0.000 0.225 95 P C 0.569 177.186 177.300 -1.139 0.000 1.148 95 P CA 0.797 63.158 63.100 -1.231 0.000 0.779 95 P CB -0.024 30.340 31.700 -2.227 0.000 0.780 96 F N -0.647 119.136 119.950 -0.279 0.000 2.654 96 F HA 0.222 4.606 4.527 -0.240 0.000 0.303 96 F C 1.783 177.506 175.800 -0.129 0.000 1.099 96 F CA 0.063 57.942 58.000 -0.202 0.000 1.270 96 F CB 0.093 38.970 39.000 -0.204 0.000 1.024 96 F HN -0.204 nan 8.300 nan 0.000 0.548 97 E N 0.461 120.652 120.200 -0.015 0.000 2.476 97 E HA 0.287 4.477 4.350 -0.268 0.000 0.199 97 E C 1.342 177.956 176.600 0.023 0.000 1.021 97 E CA 0.477 56.893 56.400 0.027 0.000 0.907 97 E CB 0.204 29.939 29.700 0.060 0.000 0.974 97 E HN 0.112 nan 8.360 nan 0.000 0.489 98 A N 1.528 124.343 122.820 -0.009 0.000 2.687 98 A HA -0.263 3.897 4.320 -0.268 0.000 0.299 98 A C 0.213 177.826 177.584 0.048 0.000 1.497 98 A CA 0.446 52.467 52.037 -0.027 0.000 0.751 98 A CB -2.821 16.095 19.000 -0.140 0.000 1.048 98 A HN 0.356 nan 8.150 nan 0.000 0.464 99 F N 0.043 119.971 119.950 -0.037 0.000 2.607 99 F HA 0.346 4.700 4.527 -0.288 0.000 0.374 99 F C 0.793 176.563 175.800 -0.049 0.000 1.104 99 F CA 1.520 59.456 58.000 -0.106 0.000 1.296 99 F CB 0.409 39.238 39.000 -0.285 0.000 1.085 99 F HN 0.399 nan 8.300 nan 0.000 0.584 100 K N 5.573 125.579 120.400 -0.656 0.000 2.394 100 K HA 0.218 4.378 4.320 -0.268 0.000 0.260 100 K C -0.860 175.367 176.600 -0.623 0.000 0.967 100 K CA -0.976 55.085 56.287 -0.377 0.000 0.855 100 K CB 0.610 32.976 32.500 -0.224 0.000 1.101 100 K HN 0.739 nan 8.250 nan 0.000 0.433 101 D N 1.876 122.196 120.400 -0.134 0.000 2.447 101 D HA -0.048 4.432 4.640 -0.268 0.000 0.265 101 D C 0.853 177.166 176.300 0.023 0.000 1.250 101 D CA -0.310 53.704 54.000 0.023 0.000 1.046 101 D CB 0.732 41.766 40.800 0.390 0.000 1.095 101 D HN 0.381 nan 8.370 nan 0.000 0.555 102 S N -1.652 114.105 115.700 0.095 0.000 2.555 102 S HA -0.090 4.220 4.470 -0.268 0.000 0.230 102 S C 0.964 175.618 174.600 0.090 0.000 0.978 102 S CA 0.408 58.648 58.200 0.066 0.000 0.934 102 S CB -0.554 62.693 63.200 0.079 0.000 0.766 102 S HN 0.569 nan 8.310 nan 0.000 0.533 103 E N 0.443 120.740 120.200 0.162 0.000 2.474 103 E HA 0.311 4.501 4.350 -0.268 0.000 0.195 103 E C 1.145 177.786 176.600 0.069 0.000 1.039 103 E CA 0.178 56.684 56.400 0.177 0.000 0.881 103 E CB 0.204 30.108 29.700 0.341 0.000 0.970 103 E HN 0.667 nan 8.360 nan 0.000 0.486 104 G N 0.994 109.818 108.800 0.040 0.000 2.157 104 G HA2 -0.286 3.513 3.960 -0.268 0.000 0.239 104 G HA3 -0.286 3.513 3.960 -0.268 0.000 0.239 104 G C -0.278 174.547 174.900 -0.126 0.000 0.982 104 G CA -0.282 44.773 45.100 -0.076 0.000 0.650 104 G HN 0.239 nan 8.290 nan 0.000 0.527 105 Y N 0.188 120.544 120.300 0.093 0.000 2.316 105 Y HA 0.601 4.986 4.550 -0.274 0.000 0.331 105 Y C 1.209 177.200 175.900 0.151 0.000 1.083 105 Y CA -0.503 57.653 58.100 0.094 0.000 1.206 105 Y CB 0.808 39.323 38.460 0.092 0.000 1.195 105 Y HN 0.124 nan 8.280 nan 0.000 0.497 106 I N 4.580 125.282 120.570 0.221 0.000 2.315 106 I HA 0.143 4.153 4.170 -0.268 0.000 0.291 106 I C -0.993 175.237 176.117 0.190 0.000 1.006 106 I CA -0.631 60.779 61.300 0.184 0.000 1.265 106 I CB 0.416 38.454 38.000 0.063 0.000 1.387 106 I HN 0.461 nan 8.210 nan 0.000 0.475 107 Y N 5.483 125.888 120.300 0.176 0.000 2.326 107 Y HA 0.691 5.066 4.550 -0.293 0.000 0.337 107 Y C 0.395 176.399 175.900 0.173 0.000 1.023 107 Y CA -0.454 57.797 58.100 0.252 0.000 1.143 107 Y CB 1.466 40.162 38.460 0.393 0.000 1.183 107 Y HN 0.625 nan 8.280 nan 0.000 0.485 108 A N 2.916 125.899 122.820 0.273 0.000 2.590 108 A HA 0.601 4.760 4.320 -0.268 0.000 0.296 108 A C -1.336 176.259 177.584 0.019 0.000 1.050 108 A CA -1.115 50.919 52.037 -0.006 0.000 0.697 108 A CB 0.992 19.890 19.000 -0.171 0.000 1.277 108 A HN 0.599 nan 8.150 nan 0.000 0.411 109 R N 0.878 121.158 120.500 -0.366 0.000 2.404 109 R HA 0.468 4.647 4.340 -0.268 0.000 0.315 109 R C 1.235 177.469 176.300 -0.110 0.000 1.032 109 R CA 1.778 57.757 56.100 -0.202 0.000 0.992 109 R CB -0.275 29.709 30.300 -0.526 0.000 0.959 109 R HN 2.433 nan 8.270 nan 0.000 0.428 110 G N 2.449 111.265 108.800 0.026 0.000 2.195 110 G HA2 -0.303 3.496 3.960 -0.268 0.000 0.224 110 G HA3 -0.303 3.496 3.960 -0.268 0.000 0.224 110 G C 0.900 175.849 174.900 0.083 0.000 0.990 110 G CA 0.318 45.440 45.100 0.037 0.000 0.639 110 G HN 0.847 nan 8.290 nan 0.000 0.514 111 A N -0.037 122.835 122.820 0.086 0.000 1.940 111 A HA 0.037 4.196 4.320 -0.268 0.000 0.219 111 A C 2.182 179.922 177.584 0.260 0.000 1.176 111 A CA 2.349 54.505 52.037 0.198 0.000 0.631 111 A CB -0.290 18.785 19.000 0.126 0.000 0.814 111 A HN 0.598 nan 8.150 nan 0.000 0.446 112 Q N -2.016 117.875 119.800 0.151 0.000 2.324 112 Q HA 0.030 4.209 4.340 -0.268 0.000 0.207 112 Q C -0.300 175.760 176.000 0.101 0.000 0.928 112 Q CA 0.699 56.571 55.803 0.114 0.000 0.890 112 Q CB 0.458 29.244 28.738 0.081 0.000 1.001 112 Q HN 0.531 nan 8.270 nan 0.000 0.517 113 D N 0.534 121.001 120.400 0.111 0.000 2.404 113 D HA 0.199 4.678 4.640 -0.268 0.000 0.267 113 D C -0.433 175.927 176.300 0.101 0.000 1.194 113 D CA -0.266 53.809 54.000 0.124 0.000 0.910 113 D CB 0.385 41.283 40.800 0.163 0.000 1.090 113 D HN 0.177 nan 8.370 nan 0.000 0.511 114 M N 0.669 120.250 119.600 -0.031 0.000 3.615 114 M HA 0.340 4.659 4.480 -0.268 0.000 0.484 114 M C 0.205 176.524 176.300 0.032 0.000 1.686 114 M CA -0.622 54.656 55.300 -0.036 0.000 0.713 114 M CB 0.804 33.324 32.600 -0.135 0.000 1.471 114 M HN -0.173 nan 8.290 nan 0.000 0.538 115 K N 0.815 121.292 120.400 0.129 0.000 2.211 115 K HA -0.075 4.084 4.320 -0.268 0.000 0.203 115 K C 2.037 178.865 176.600 0.381 0.000 1.050 115 K CA 1.827 58.303 56.287 0.315 0.000 0.945 115 K CB -0.240 32.332 32.500 0.120 0.000 0.732 115 K HN 0.832 nan 8.250 nan 0.000 0.451 116 C N -0.377 119.089 119.300 0.277 0.000 2.398 116 C HA -0.107 4.193 4.460 -0.268 0.000 0.276 116 C C 2.480 177.358 174.990 -0.188 0.000 1.222 116 C CA 0.286 59.205 59.018 -0.165 0.000 1.746 116 C CB -1.186 26.413 27.740 -0.236 0.000 2.039 116 C HN 0.114 nan 8.230 nan 0.000 0.470 117 V N 1.739 121.556 119.914 -0.161 0.000 2.358 117 V HA -0.157 3.803 4.120 -0.268 0.000 0.246 117 V C 2.908 178.688 176.094 -0.524 0.000 1.047 117 V CA 2.458 64.528 62.300 -0.382 0.000 1.035 117 V CB -0.853 30.738 31.823 -0.387 0.000 0.658 117 V HN 0.694 nan 8.190 nan 0.000 0.452 118 S N 0.242 115.866 115.700 -0.127 0.000 2.368 118 S HA -0.123 4.187 4.470 -0.268 0.000 0.225 118 S C 1.881 176.626 174.600 0.242 0.000 1.030 118 S CA 1.383 59.700 58.200 0.195 0.000 0.999 118 S CB -0.248 63.274 63.200 0.537 0.000 0.844 118 S HN 0.406 nan 8.310 nan 0.000 0.459 119 I N 1.816 122.497 120.570 0.185 0.000 2.439 119 I HA -0.083 3.927 4.170 -0.268 0.000 0.251 119 I C 2.380 178.543 176.117 0.078 0.000 1.139 119 I CA 1.035 62.442 61.300 0.177 0.000 1.438 119 I CB -1.496 36.642 38.000 0.232 0.000 1.085 119 I HN 0.357 nan 8.210 nan 0.000 0.427 120 Q N -0.131 119.638 119.800 -0.052 0.000 2.084 120 Q HA -0.221 3.958 4.340 -0.268 0.000 0.202 120 Q C 2.287 178.348 176.000 0.101 0.000 0.978 120 Q CA 1.675 57.449 55.803 -0.048 0.000 0.844 120 Q CB -0.235 28.418 28.738 -0.142 0.000 0.898 120 Q HN 0.397 nan 8.270 nan 0.000 0.426 121 Y N 0.566 120.918 120.300 0.085 0.000 2.128 121 Y HA -0.217 4.175 4.550 -0.264 0.000 0.284 121 Y C 2.072 178.038 175.900 0.110 0.000 1.154 121 Y CA 0.813 58.969 58.100 0.094 0.000 1.149 121 Y CB -0.762 37.764 38.460 0.111 0.000 0.976 121 Y HN 0.096 nan 8.280 nan 0.000 0.505 122 L N -0.475 120.947 121.223 0.332 0.000 2.046 122 L HA -0.179 4.001 4.340 -0.268 0.000 0.208 122 L C 2.418 179.360 176.870 0.120 0.000 1.077 122 L CA 1.364 56.337 54.840 0.221 0.000 0.747 122 L CB -0.416 41.775 42.059 0.221 0.000 0.896 122 L HN 0.142 nan 8.230 nan 0.000 0.432 123 E N 0.024 120.294 120.200 0.115 0.000 2.152 123 E HA -0.128 4.061 4.350 -0.268 0.000 0.192 123 E C 2.265 178.908 176.600 0.073 0.000 0.983 123 E CA 1.176 57.624 56.400 0.080 0.000 0.818 123 E CB -0.061 29.685 29.700 0.076 0.000 0.758 123 E HN 0.455 nan 8.360 nan 0.000 0.467 124 A N 0.975 123.853 122.820 0.096 0.000 1.898 124 A HA -0.110 4.049 4.320 -0.268 0.000 0.216 124 A C 2.583 180.226 177.584 0.098 0.000 1.181 124 A CA 1.177 53.274 52.037 0.101 0.000 0.620 124 A CB -0.621 18.452 19.000 0.123 0.000 0.819 124 A HN 0.118 nan 8.150 nan 0.000 0.442 125 V N 0.142 120.106 119.914 0.084 0.000 2.343 125 V HA -0.257 3.703 4.120 -0.268 0.000 0.247 125 V C 2.655 178.633 176.094 -0.193 0.000 1.051 125 V CA 2.283 64.569 62.300 -0.024 0.000 1.036 125 V CB -0.798 31.006 31.823 -0.032 0.000 0.654 125 V HN 0.682 nan 8.190 nan 0.000 0.451 126 R N 0.052 120.488 120.500 -0.108 0.000 2.083 126 R HA -0.203 3.977 4.340 -0.268 0.000 0.237 126 R C 2.529 178.788 176.300 -0.069 0.000 1.137 126 R CA 1.930 57.959 56.100 -0.119 0.000 0.951 126 R CB -0.205 30.067 30.300 -0.047 0.000 0.851 126 R HN 0.428 nan 8.270 nan 0.000 0.434 127 R N 0.101 120.607 120.500 0.009 0.000 2.075 127 R HA -0.076 4.104 4.340 -0.268 0.000 0.232 127 R C 2.438 178.803 176.300 0.110 0.000 1.126 127 R CA 1.544 57.679 56.100 0.059 0.000 0.963 127 R CB -0.340 30.012 30.300 0.086 0.000 0.858 127 R HN 0.264 nan 8.270 nan 0.000 0.435 128 L N 0.639 121.953 121.223 0.152 0.000 2.093 128 L HA -0.163 4.017 4.340 -0.268 0.000 0.208 128 L C 2.598 179.656 176.870 0.314 0.000 1.085 128 L CA 1.319 56.369 54.840 0.350 0.000 0.755 128 L CB -0.334 42.008 42.059 0.472 0.000 0.904 128 L HN 0.156 nan 8.230 nan 0.000 0.435 129 K N 0.309 120.679 120.400 -0.049 0.000 2.057 129 K HA -0.142 4.017 4.320 -0.268 0.000 0.206 129 K C 2.048 178.635 176.600 -0.020 0.000 1.050 129 K CA 1.550 57.744 56.287 -0.155 0.000 0.935 129 K CB 0.021 32.088 32.500 -0.722 0.000 0.715 129 K HN 0.267 nan 8.250 nan 0.000 0.439 130 V N -0.972 118.920 119.914 -0.037 0.000 2.626 130 V HA -0.122 3.838 4.120 -0.268 0.000 0.252 130 V C 1.137 177.236 176.094 0.007 0.000 1.067 130 V CA 1.634 63.925 62.300 -0.015 0.000 1.081 130 V CB -0.479 31.332 31.823 -0.020 0.000 0.686 130 V HN 0.253 nan 8.190 nan 0.000 0.468 131 E N 0.829 121.055 120.200 0.043 0.000 2.494 131 E HA 0.314 4.504 4.350 -0.268 0.000 0.193 131 E C 1.644 178.180 176.600 -0.106 0.000 1.074 131 E CA 0.502 56.904 56.400 0.004 0.000 0.867 131 E CB -0.009 29.736 29.700 0.076 0.000 0.924 131 E HN 0.872 nan 8.360 nan 0.000 0.502 132 G N 1.318 110.094 108.800 -0.040 0.000 2.175 132 G HA2 -0.236 3.563 3.960 -0.268 0.000 0.244 132 G HA3 -0.236 3.563 3.960 -0.268 0.000 0.244 132 G C 0.063 174.898 174.900 -0.109 0.000 0.982 132 G CA -0.267 44.787 45.100 -0.077 0.000 0.641 132 G HN 0.375 nan 8.290 nan 0.000 0.527 133 H N 0.598 119.642 119.070 -0.043 0.000 2.790 133 H HA 0.452 4.848 4.556 -0.268 0.000 0.358 133 H C 0.435 175.510 175.328 -0.422 0.000 1.103 133 H CA 0.313 56.168 56.048 -0.322 0.000 1.426 133 H CB 0.639 30.074 29.762 -0.545 0.000 1.424 133 H HN 0.103 nan 8.280 nan 0.000 0.599 134 R N 3.210 123.406 120.500 -0.507 0.000 2.507 134 R HA 0.206 4.386 4.340 -0.268 0.000 0.298 134 R C -0.972 174.968 176.300 -0.601 0.000 1.087 134 R CA -0.665 55.109 56.100 -0.544 0.000 0.917 134 R CB 0.292 30.448 30.300 -0.240 0.000 1.173 134 R HN 0.303 nan 8.270 nan 0.000 0.472 135 F N 2.614 122.342 119.950 -0.371 0.000 2.378 135 F HA 0.395 4.761 4.527 -0.268 0.000 0.325 135 F C -0.897 174.751 175.800 -0.253 0.000 1.097 135 F CA -2.318 55.518 58.000 -0.274 0.000 1.079 135 F CB 0.223 39.033 39.000 -0.316 0.000 1.240 135 F HN 0.242 nan 8.300 nan 0.000 0.519 136 P HA -0.091 nan 4.420 nan 0.000 0.216 136 P C -0.209 177.048 177.300 -0.072 0.000 1.153 136 P CA 1.525 64.604 63.100 -0.035 0.000 0.848 136 P CB 0.229 31.918 31.700 -0.018 0.000 0.787 137 R N -0.449 120.008 120.500 -0.071 0.000 2.349 137 R HA 0.369 4.549 4.340 -0.268 0.000 0.299 137 R C 0.062 176.268 176.300 -0.156 0.000 1.027 137 R CA -0.335 55.704 56.100 -0.102 0.000 0.958 137 R CB 0.348 30.593 30.300 -0.091 0.000 1.047 137 R HN -0.058 nan 8.270 nan 0.000 0.468 138 T N 3.439 117.884 114.554 -0.182 0.000 2.940 138 T HA 0.152 4.342 4.350 -0.268 0.000 0.309 138 T C 0.536 175.065 174.700 -0.284 0.000 1.056 138 T CA 0.256 62.195 62.100 -0.269 0.000 1.137 138 T CB 0.289 68.970 68.868 -0.311 0.000 0.976 138 T HN 0.301 nan 8.240 nan 0.000 0.547 139 I N 3.556 123.978 120.570 -0.247 0.000 2.404 139 I HA 0.300 4.310 4.170 -0.268 0.000 0.293 139 I C 0.055 176.028 176.117 -0.240 0.000 0.992 139 I CA -0.821 60.388 61.300 -0.152 0.000 1.149 139 I CB 1.078 39.119 38.000 0.068 0.000 1.315 139 I HN 0.535 nan 8.210 nan 0.000 0.446 140 H N 7.146 126.205 119.070 -0.019 0.000 2.489 140 H HA 0.492 4.888 4.556 -0.268 0.000 0.343 140 H C -0.815 174.428 175.328 -0.141 0.000 1.086 140 H CA -0.648 55.378 56.048 -0.037 0.000 1.198 140 H CB 2.058 31.799 29.762 -0.036 0.000 1.490 140 H HN 0.398 nan 8.280 nan 0.000 0.504 141 M N 2.473 122.041 119.600 -0.053 0.000 2.129 141 M HA 0.222 4.541 4.480 -0.268 0.000 0.348 141 M C -0.241 175.725 176.300 -0.556 0.000 1.116 141 M CA -0.338 54.740 55.300 -0.370 0.000 1.022 141 M CB 1.201 33.638 32.600 -0.273 0.000 1.599 141 M HN 0.381 nan 8.290 nan 0.000 0.449 142 T N 3.928 118.098 114.554 -0.641 0.000 2.771 142 T HA 0.571 4.760 4.350 -0.268 0.000 0.281 142 T C -0.904 173.327 174.700 -0.781 0.000 0.982 142 T CA -0.294 61.491 62.100 -0.525 0.000 0.978 142 T CB 0.364 69.095 68.868 -0.228 0.000 0.930 142 T HN 0.251 nan 8.240 nan 0.000 0.447 143 F N 3.148 122.933 119.950 -0.274 0.000 2.403 143 F HA 0.495 4.862 4.527 -0.266 0.000 0.355 143 F C 0.366 176.048 175.800 -0.197 0.000 1.119 143 F CA -1.206 56.622 58.000 -0.287 0.000 1.007 143 F CB 1.111 39.688 39.000 -0.706 0.000 1.194 143 F HN 0.334 nan 8.300 nan 0.000 0.443 144 V N 2.306 122.234 119.914 0.024 0.000 2.630 144 V HA 0.766 4.726 4.120 -0.268 0.000 0.305 144 V C -2.567 173.565 176.094 0.062 0.000 1.046 144 V CA -2.556 59.726 62.300 -0.029 0.000 0.934 144 V CB 1.632 33.419 31.823 -0.060 0.000 1.003 144 V HN 0.416 nan 8.190 nan 0.000 0.451 145 P HA 0.337 nan 4.420 nan 0.000 0.279 145 P C -0.261 177.089 177.300 0.083 0.000 1.276 145 P CA 0.355 63.395 63.100 -0.101 0.000 0.801 145 P CB 0.788 32.089 31.700 -0.665 0.000 1.127 146 D N -2.211 118.336 120.400 0.246 0.000 3.006 146 D HA -0.152 4.327 4.640 -0.268 0.000 0.205 146 D C 1.047 177.354 176.300 0.011 0.000 1.075 146 D CA 1.189 55.288 54.000 0.166 0.000 1.000 146 D CB -1.431 39.401 40.800 0.053 0.000 1.097 146 D HN 0.488 nan 8.370 nan 0.000 0.426 147 E N 0.561 120.737 120.200 -0.039 0.000 2.150 147 E HA -0.179 4.011 4.350 -0.268 0.000 0.193 147 E C 1.248 177.700 176.600 -0.245 0.000 0.985 147 E CA 1.019 57.290 56.400 -0.215 0.000 0.814 147 E CB 0.087 29.543 29.700 -0.408 0.000 0.752 147 E HN 0.476 nan 8.360 nan 0.000 0.466 148 E N 0.235 120.328 120.200 -0.179 0.000 2.511 148 E HA -0.052 4.137 4.350 -0.268 0.000 0.196 148 E C 1.650 178.219 176.600 -0.050 0.000 1.066 148 E CA 0.594 56.923 56.400 -0.118 0.000 0.871 148 E CB 0.532 30.211 29.700 -0.035 0.000 0.863 148 E HN 0.278 nan 8.360 nan 0.000 0.520 149 V N -4.394 115.499 119.914 -0.035 0.000 3.427 149 V HA 0.557 4.517 4.120 -0.268 0.000 0.305 149 V C 1.122 177.194 176.094 -0.036 0.000 1.412 149 V CA 0.382 62.683 62.300 0.001 0.000 1.086 149 V CB 0.421 32.278 31.823 0.057 0.000 0.964 149 V HN 0.148 nan 8.190 nan 0.000 0.439 150 G N -0.468 108.228 108.800 -0.173 0.000 2.192 150 G HA2 0.121 3.921 3.960 -0.268 0.000 0.193 150 G HA3 0.121 3.921 3.960 -0.268 0.000 0.193 150 G C 1.243 175.710 174.900 -0.723 0.000 0.999 150 G CA 0.152 45.017 45.100 -0.392 0.000 0.659 150 G HN 1.947 nan 8.290 nan 0.000 0.503 151 G N -0.416 108.121 108.800 -0.439 0.000 2.148 151 G HA2 -0.307 3.492 3.960 -0.268 0.000 0.254 151 G HA3 -0.307 3.492 3.960 -0.268 0.000 0.254 151 G C 0.793 175.486 174.900 -0.345 0.000 0.981 151 G CA 1.324 46.224 45.100 -0.333 0.000 0.670 151 G HN 0.984 nan 8.290 nan 0.000 0.528 152 H N -0.158 118.849 119.070 -0.106 0.000 2.524 152 H HA 0.066 4.462 4.556 -0.267 0.000 0.282 152 H C 2.082 177.308 175.328 -0.169 0.000 1.016 152 H CA 1.479 57.457 56.048 -0.116 0.000 1.270 152 H CB 0.353 30.057 29.762 -0.097 0.000 1.394 152 H HN 0.625 nan 8.280 nan 0.000 0.568 153 Q N 0.003 119.684 119.800 -0.199 0.000 2.165 153 Q HA 0.269 4.449 4.340 -0.268 0.000 0.245 153 Q C 0.709 176.522 176.000 -0.311 0.000 0.841 153 Q CA -0.178 55.382 55.803 -0.405 0.000 1.078 153 Q CB 1.644 29.807 28.738 -0.958 0.000 1.169 153 Q HN 0.366 nan 8.270 nan 0.000 0.475 154 G N 0.143 108.850 108.800 -0.156 0.000 3.193 154 G HA2 0.028 3.827 3.960 -0.268 0.000 0.186 154 G HA3 0.028 3.827 3.960 -0.268 0.000 0.186 154 G C 0.527 175.405 174.900 -0.037 0.000 1.536 154 G CA -0.100 44.952 45.100 -0.081 0.000 0.943 154 G HN 0.126 nan 8.290 nan 0.000 0.781 155 M N 1.027 120.598 119.600 -0.048 0.000 2.159 155 M HA 0.098 4.418 4.480 -0.268 0.000 0.263 155 M C 2.101 178.371 176.300 -0.050 0.000 1.063 155 M CA 2.131 57.422 55.300 -0.016 0.000 1.110 155 M CB -0.389 32.186 32.600 -0.040 0.000 1.374 155 M HN 0.580 nan 8.290 nan 0.000 0.411 156 E N -0.368 119.781 120.200 -0.086 0.000 2.110 156 E HA -0.203 3.987 4.350 -0.268 0.000 0.193 156 E C 1.831 178.396 176.600 -0.058 0.000 0.988 156 E CA 1.448 57.801 56.400 -0.079 0.000 0.804 156 E CB -0.185 29.481 29.700 -0.057 0.000 0.745 156 E HN 0.612 nan 8.360 nan 0.000 0.458 157 L N -0.258 120.949 121.223 -0.027 0.000 2.072 157 L HA -0.084 4.096 4.340 -0.268 0.000 0.205 157 L C 2.436 179.316 176.870 0.017 0.000 1.079 157 L CA 0.648 55.486 54.840 -0.004 0.000 0.752 157 L CB -0.489 41.577 42.059 0.012 0.000 0.906 157 L HN 0.196 nan 8.230 nan 0.000 0.436 158 F N 1.321 121.198 119.950 -0.121 0.000 2.161 158 F HA -0.175 4.193 4.527 -0.265 0.000 0.300 158 F C 2.309 177.967 175.800 -0.235 0.000 1.089 158 F CA 1.592 59.523 58.000 -0.116 0.000 1.282 158 F CB -0.256 38.684 39.000 -0.101 0.000 1.010 158 F HN -0.062 nan 8.300 nan 0.000 0.485 159 V N -1.650 117.970 119.914 -0.489 0.000 3.305 159 V HA -0.142 3.817 4.120 -0.268 0.000 0.269 159 V C 1.410 177.243 176.094 -0.434 0.000 1.157 159 V CA 1.555 63.271 62.300 -0.974 0.000 1.157 159 V CB -0.953 30.357 31.823 -0.855 0.000 0.772 159 V HN 0.490 nan 8.190 nan 0.000 0.498 160 Q N -0.139 119.523 119.800 -0.229 0.000 2.319 160 Q HA 0.243 4.423 4.340 -0.268 0.000 0.202 160 Q C 0.402 176.361 176.000 -0.068 0.000 0.896 160 Q CA -0.211 55.531 55.803 -0.102 0.000 0.942 160 Q CB 0.376 29.073 28.738 -0.069 0.000 1.083 160 Q HN 0.502 nan 8.270 nan 0.000 0.510 161 R N 1.159 121.593 120.500 -0.110 0.000 2.490 161 R HA 0.118 4.297 4.340 -0.268 0.000 0.278 161 R C -1.746 174.533 176.300 -0.035 0.000 1.069 161 R CA -1.975 54.081 56.100 -0.073 0.000 1.080 161 R CB -0.049 30.182 30.300 -0.114 0.000 1.030 161 R HN -0.077 nan 8.270 nan 0.000 0.491 162 P HA -0.114 nan 4.420 nan 0.000 0.218 162 P C 0.390 177.692 177.300 0.003 0.000 1.148 162 P CA 1.232 64.333 63.100 0.003 0.000 0.822 162 P CB 0.363 32.061 31.700 -0.003 0.000 0.784 163 E N -1.492 118.697 120.200 -0.018 0.000 2.204 163 E HA -0.138 4.051 4.350 -0.268 0.000 0.194 163 E C 1.695 178.216 176.600 -0.132 0.000 0.989 163 E CA 0.718 57.108 56.400 -0.017 0.000 0.824 163 E CB -0.918 28.840 29.700 0.097 0.000 0.756 163 E HN 0.255 nan 8.360 nan 0.000 0.477 164 F N 0.780 120.439 119.950 -0.484 0.000 2.128 164 F HA -0.169 4.197 4.527 -0.268 0.000 0.295 164 F C 2.361 178.008 175.800 -0.254 0.000 1.100 164 F CA 1.647 59.289 58.000 -0.596 0.000 1.260 164 F CB -0.257 38.189 39.000 -0.923 0.000 1.009 164 F HN 0.136 nan 8.300 nan 0.000 0.476 165 H N 0.296 119.208 119.070 -0.263 0.000 2.390 165 H HA -0.167 4.229 4.556 -0.268 0.000 0.298 165 H C 2.047 177.208 175.328 -0.280 0.000 1.106 165 H CA 1.467 57.359 56.048 -0.260 0.000 1.297 165 H CB -0.219 29.489 29.762 -0.090 0.000 1.375 165 H HN 0.379 nan 8.280 nan 0.000 0.509 166 A N 1.005 123.732 122.820 -0.154 0.000 2.125 166 A HA -0.055 4.104 4.320 -0.268 0.000 0.219 166 A C 2.688 180.136 177.584 -0.226 0.000 1.156 166 A CA 0.690 52.640 52.037 -0.146 0.000 0.671 166 A CB -0.622 18.342 19.000 -0.059 0.000 0.794 166 A HN 0.441 nan 8.150 nan 0.000 0.459 167 L N -1.817 119.184 121.223 -0.370 0.000 2.275 167 L HA -0.046 4.133 4.340 -0.268 0.000 0.215 167 L C 0.808 177.530 176.870 -0.246 0.000 1.119 167 L CA 0.454 55.063 54.840 -0.386 0.000 0.790 167 L CB -0.370 41.332 42.059 -0.596 0.000 0.919 167 L HN 0.393 nan 8.230 nan 0.000 0.443 168 R N -0.206 120.077 120.500 -0.361 0.000 3.333 168 R HA -0.153 4.026 4.340 -0.268 0.000 0.256 168 R C 0.342 176.518 176.300 -0.206 0.000 1.010 168 R CA 0.241 56.166 56.100 -0.292 0.000 0.680 168 R CB -1.901 28.289 30.300 -0.183 0.000 1.102 168 R HN 0.371 nan 8.270 nan 0.000 0.440 169 A N -0.007 122.644 122.820 -0.282 0.000 2.546 169 A HA 0.318 4.478 4.320 -0.268 0.000 0.243 169 A C 1.476 179.017 177.584 -0.072 0.000 1.063 169 A CA 0.767 52.710 52.037 -0.157 0.000 0.757 169 A CB 0.451 19.326 19.000 -0.208 0.000 0.991 169 A HN 0.538 nan 8.150 nan 0.000 0.503 170 G N 0.657 109.456 108.800 -0.002 0.000 2.673 170 G HA2 0.398 4.197 3.960 -0.268 0.000 0.208 170 G HA3 0.398 4.197 3.960 -0.268 0.000 0.208 170 G C -0.078 174.918 174.900 0.159 0.000 1.128 170 G CA 0.527 45.656 45.100 0.049 0.000 0.805 170 G HN 0.858 nan 8.290 nan 0.000 0.526 171 F N -0.001 119.930 119.950 -0.032 0.000 2.672 171 F HA 0.659 5.026 4.527 -0.267 0.000 0.311 171 F C -1.470 174.324 175.800 -0.010 0.000 1.113 171 F CA -1.277 56.709 58.000 -0.022 0.000 0.996 171 F CB 1.166 40.143 39.000 -0.039 0.000 1.286 171 F HN 0.202 nan 8.300 nan 0.000 0.441 172 A N 5.572 127.812 122.820 -0.966 0.000 2.435 172 A HA 0.857 5.016 4.320 -0.268 0.000 0.304 172 A C -2.028 175.037 177.584 -0.865 0.000 1.064 172 A CA -0.723 50.914 52.037 -0.667 0.000 0.727 172 A CB 1.585 20.420 19.000 -0.275 0.000 1.284 172 A HN 0.795 nan 8.150 nan 0.000 0.415 173 L N 1.461 122.427 121.223 -0.428 0.000 2.331 173 L HA 0.618 4.797 4.340 -0.268 0.000 0.275 173 L C -0.255 176.615 176.870 -0.001 0.000 1.022 173 L CA -0.577 54.165 54.840 -0.164 0.000 0.812 173 L CB 1.808 43.874 42.059 0.012 0.000 1.257 173 L HN 0.831 nan 8.230 nan 0.000 0.435 174 D N -0.282 120.170 120.400 0.086 0.000 2.921 174 D HA 0.136 4.616 4.640 -0.268 0.000 0.329 174 D C -1.201 175.188 176.300 0.148 0.000 1.293 174 D CA -0.396 53.696 54.000 0.153 0.000 0.964 174 D CB 1.598 42.472 40.800 0.122 0.000 1.435 174 D HN 0.615 nan 8.370 nan 0.000 0.548 175 E N -0.191 120.103 120.200 0.155 0.000 2.398 175 E HA 0.435 4.625 4.350 -0.268 0.000 0.263 175 E C 0.179 176.839 176.600 0.100 0.000 1.046 175 E CA -0.474 55.998 56.400 0.121 0.000 0.908 175 E CB 1.051 30.849 29.700 0.163 0.000 0.963 175 E HN 0.378 nan 8.360 nan 0.000 0.431 176 G N 2.658 111.426 108.800 -0.053 0.000 3.392 176 G HA2 0.519 4.319 3.960 -0.268 0.000 0.188 176 G HA3 0.519 4.319 3.960 -0.268 0.000 0.188 176 G C -0.598 174.213 174.900 -0.148 0.000 1.485 176 G CA -0.538 44.325 45.100 -0.394 0.000 0.943 176 G HN 0.639 nan 8.290 nan 0.000 0.627 177 I N -1.307 119.168 120.570 -0.159 0.000 2.908 177 I HA 0.583 4.593 4.170 -0.268 0.000 0.300 177 I C -0.299 175.821 176.117 0.005 0.000 1.385 177 I CA -1.103 60.211 61.300 0.023 0.000 1.004 177 I CB 1.956 40.053 38.000 0.161 0.000 1.309 177 I HN 0.713 nan 8.210 nan 0.000 0.449 178 A N 4.195 127.032 122.820 0.029 0.000 2.466 178 A HA 0.306 4.466 4.320 -0.268 0.000 0.238 178 A C -0.451 177.129 177.584 -0.007 0.000 1.074 178 A CA 0.052 52.095 52.037 0.009 0.000 0.774 178 A CB 0.094 19.101 19.000 0.012 0.000 1.015 178 A HN 0.692 nan 8.150 nan 0.000 0.498 179 N N 1.308 119.978 118.700 -0.049 0.000 2.346 179 N HA 0.386 4.966 4.740 -0.268 0.000 0.289 179 N C -2.141 173.314 175.510 -0.091 0.000 1.027 179 N CA -1.580 51.430 53.050 -0.067 0.000 0.864 179 N CB 2.062 40.486 38.487 -0.106 0.000 1.370 179 N HN 0.344 nan 8.380 nan 0.000 0.481 180 P HA 0.028 nan 4.420 nan 0.000 0.236 180 P C 0.632 177.889 177.300 -0.071 0.000 1.177 180 P CA 0.504 63.571 63.100 -0.055 0.000 0.773 180 P CB 0.213 31.892 31.700 -0.035 0.000 0.878 181 T N -2.964 111.536 114.554 -0.090 0.000 2.902 181 T HA 0.213 4.403 4.350 -0.268 0.000 0.287 181 T C 0.905 175.515 174.700 -0.149 0.000 1.048 181 T CA -0.403 61.643 62.100 -0.091 0.000 0.941 181 T CB 0.482 69.311 68.868 -0.066 0.000 1.432 181 T HN -0.295 nan 8.240 nan 0.000 0.586 182 D N 0.580 120.904 120.400 -0.126 0.000 2.312 182 D HA 0.219 4.699 4.640 -0.268 0.000 0.211 182 D C 1.130 177.272 176.300 -0.263 0.000 0.964 182 D CA 0.636 54.537 54.000 -0.165 0.000 0.877 182 D CB -0.635 40.121 40.800 -0.074 0.000 0.924 182 D HN 0.771 nan 8.370 nan 0.000 0.515 183 A N -0.096 122.605 122.820 -0.199 0.000 2.296 183 A HA 0.488 4.648 4.320 -0.268 0.000 0.264 183 A C -0.424 176.956 177.584 -0.339 0.000 1.097 183 A CA -0.232 51.722 52.037 -0.139 0.000 0.811 183 A CB 0.275 19.261 19.000 -0.023 0.000 1.072 183 A HN -0.015 nan 8.150 nan 0.000 0.495 184 F N -0.416 119.529 119.950 -0.008 0.000 2.495 184 F HA 0.409 4.775 4.527 -0.269 0.000 0.327 184 F C 0.770 176.554 175.800 -0.027 0.000 1.103 184 F CA -0.264 57.723 58.000 -0.022 0.000 0.949 184 F CB 2.278 41.263 39.000 -0.024 0.000 1.142 184 F HN 0.436 nan 8.300 nan 0.000 0.457 185 T N 2.860 117.479 114.554 0.107 0.000 2.897 185 T HA 0.453 4.643 4.350 -0.268 0.000 0.294 185 T C -0.893 173.778 174.700 -0.049 0.000 1.004 185 T CA -0.375 61.740 62.100 0.025 0.000 1.106 185 T CB 1.467 70.316 68.868 -0.031 0.000 0.949 185 T HN 0.442 nan 8.240 nan 0.000 0.520 186 V N 4.594 124.505 119.914 -0.006 0.000 2.686 186 V HA 0.565 4.524 4.120 -0.268 0.000 0.306 186 V C -1.600 174.584 176.094 0.149 0.000 1.065 186 V CA -1.011 61.280 62.300 -0.015 0.000 0.894 186 V CB 1.075 32.956 31.823 0.098 0.000 1.004 186 V HN 0.733 nan 8.190 nan 0.000 0.424 187 F N 7.179 127.246 119.950 0.194 0.000 2.421 187 F HA 0.451 4.816 4.527 -0.269 0.000 0.358 187 F C -0.181 175.774 175.800 0.258 0.000 1.115 187 F CA -0.669 57.463 58.000 0.221 0.000 1.160 187 F CB 0.399 39.512 39.000 0.189 0.000 1.123 187 F HN 0.573 nan 8.300 nan 0.000 0.508 188 Y N 2.237 122.752 120.300 0.359 0.000 2.377 188 Y HA 0.588 4.977 4.550 -0.268 0.000 0.339 188 Y C -0.418 175.634 175.900 0.253 0.000 1.011 188 Y CA -0.619 57.635 58.100 0.257 0.000 1.093 188 Y CB 1.674 40.250 38.460 0.194 0.000 1.201 188 Y HN 0.538 nan 8.280 nan 0.000 0.455 189 S N 5.177 120.697 115.700 -0.301 0.000 2.572 189 S HA 0.481 4.791 4.470 -0.268 0.000 0.274 189 S C -1.532 172.858 174.600 -0.351 0.000 1.150 189 S CA -0.735 57.401 58.200 -0.105 0.000 0.944 189 S CB 0.777 63.989 63.200 0.021 0.000 1.071 189 S HN 0.844 nan 8.310 nan 0.000 0.479 190 E N 3.390 123.500 120.200 -0.149 0.000 2.393 190 E HA 0.752 4.941 4.350 -0.268 0.000 0.265 190 E C 0.154 176.728 176.600 -0.043 0.000 0.941 190 E CA -1.063 55.279 56.400 -0.097 0.000 0.801 190 E CB 1.141 30.870 29.700 0.049 0.000 1.313 190 E HN 0.725 nan 8.360 nan 0.000 0.435 191 R N -0.442 120.040 120.500 -0.030 0.000 3.835 191 R HA -0.214 3.965 4.340 -0.268 0.000 0.455 191 R C -0.355 175.896 176.300 -0.082 0.000 0.241 191 R CA 1.745 57.825 56.100 -0.034 0.000 1.439 191 R CB -1.954 28.342 30.300 -0.008 0.000 0.987 191 R HN 0.868 nan 8.270 nan 0.000 0.570 192 S N 3.358 118.997 115.700 -0.101 0.000 2.537 192 S HA 0.463 4.773 4.470 -0.268 0.000 0.275 192 S C -2.151 172.278 174.600 -0.286 0.000 1.272 192 S CA -1.238 56.854 58.200 -0.179 0.000 1.050 192 S CB 1.578 64.691 63.200 -0.145 0.000 0.961 192 S HN 0.322 nan 8.310 nan 0.000 0.496 193 P HA 0.029 nan 4.420 nan 0.000 0.272 193 P C 1.250 178.068 177.300 -0.803 0.000 1.223 193 P CA -0.651 61.904 63.100 -0.909 0.000 0.784 193 P CB 0.383 30.950 31.700 -1.888 0.000 0.923 194 W N 2.120 123.136 121.300 -0.473 0.000 2.392 194 W HA -0.129 4.370 4.660 -0.269 0.000 0.279 194 W C 1.128 177.602 176.519 -0.075 0.000 1.225 194 W CA 0.577 57.830 57.345 -0.153 0.000 1.233 194 W CB -1.629 27.849 29.460 0.030 0.000 1.122 194 W HN 0.452 nan 8.180 nan 0.000 0.561 195 W N 2.265 123.211 121.300 -0.590 0.000 3.180 195 W HA 0.264 4.765 4.660 -0.265 0.000 0.254 195 W C 1.493 177.885 176.519 -0.211 0.000 1.318 195 W CA 1.384 58.409 57.345 -0.533 0.000 1.608 195 W CB -1.223 27.680 29.460 -0.928 0.000 1.124 195 W HN -0.135 nan 8.180 nan 0.000 0.694 196 V N -1.698 117.988 119.914 -0.379 0.000 3.645 196 V HA 0.384 4.344 4.120 -0.268 0.000 0.275 196 V C 1.473 177.511 176.094 -0.093 0.000 1.356 196 V CA -0.613 61.573 62.300 -0.190 0.000 1.051 196 V CB -0.602 31.067 31.823 -0.256 0.000 0.828 196 V HN 0.022 nan 8.190 nan 0.000 0.441 197 R N 0.000 120.460 120.500 -0.067 0.000 2.786 197 R HA 0.000 4.179 4.340 -0.268 0.000 0.208 197 R CA 0.000 56.100 56.100 0.000 0.000 0.921 197 R CB 0.000 30.325 30.300 0.042 0.000 0.687 197 R HN 0.000 nan 8.270 nan 0.000 0.535