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 3dd5_1_E DATA FIRST_RESID 32 DATA SEQUENCE SSTRNELETG SSSAcPKVIY IFARASTEPG NMGISAGPIV ADALERIYGA DATA SEQUENCE NDVWVQGVGG PYLADLASNF LPDGTSSAAI NEARRLFTLA NTKcPNAAIV DATA SEQUENCE SGGYSQGTAV MAGSISGLST TIKNQIKGVV LFGYTKNLQN LGRIPNFETS DATA SEQUENCE KTEVYcDIAD AVcYGTLFIL PAHFLYQTDA AVAAPRFLQA RIG 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 32 S HA 0.000 nan 4.470 nan 0.000 0.327 32 S C 0.000 174.595 174.600 -0.009 0.000 1.055 32 S CA 0.000 58.196 58.200 -0.008 0.000 1.107 32 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 33 S N 1.716 117.411 115.700 -0.009 0.000 2.496 33 S HA 0.196 4.677 4.470 0.018 0.000 0.224 33 S C 0.478 175.083 174.600 0.009 0.000 0.996 33 S CA 0.419 58.618 58.200 -0.001 0.000 0.927 33 S CB -0.007 63.189 63.200 -0.006 0.000 0.774 33 S HN 0.628 nan 8.310 nan 0.000 0.524 34 T N 3.705 118.260 114.554 0.002 0.000 2.791 34 T HA 0.489 4.850 4.350 0.018 0.000 0.288 34 T C -0.544 174.156 174.700 -0.001 0.000 0.999 34 T CA -0.683 61.417 62.100 0.000 0.000 0.952 34 T CB 1.024 69.886 68.868 -0.010 0.000 0.938 34 T HN -0.020 nan 8.240 nan 0.000 0.444 35 R N 3.040 123.542 120.500 0.004 0.000 2.476 35 R HA 0.389 4.740 4.340 0.018 0.000 0.305 35 R C -0.643 175.643 176.300 -0.023 0.000 0.965 35 R CA -0.705 55.395 56.100 -0.001 0.000 0.867 35 R CB 1.253 31.570 30.300 0.028 0.000 1.176 35 R HN 0.585 nan 8.270 nan 0.000 0.447 36 N N 0.642 119.311 118.700 -0.051 0.000 2.433 36 N HA 0.110 4.861 4.740 0.018 0.000 0.270 36 N C 0.340 175.762 175.510 -0.147 0.000 1.354 36 N CA -0.247 52.753 53.050 -0.083 0.000 0.889 36 N CB 0.970 39.410 38.487 -0.079 0.000 1.285 36 N HN 0.520 nan 8.380 nan 0.000 0.503 37 E N 0.202 120.310 120.200 -0.154 0.000 2.204 37 E HA -0.119 4.241 4.350 0.018 0.000 0.194 37 E C 1.423 177.676 176.600 -0.578 0.000 0.989 37 E CA 0.632 56.840 56.400 -0.321 0.000 0.824 37 E CB 0.165 29.747 29.700 -0.197 0.000 0.756 37 E HN 0.299 nan 8.360 nan 0.000 0.477 38 L N 1.317 122.378 121.223 -0.270 0.000 2.072 38 L HA -0.095 4.256 4.340 0.018 0.000 0.205 38 L C 1.824 178.552 176.870 -0.238 0.000 1.079 38 L CA 1.715 56.436 54.840 -0.198 0.000 0.752 38 L CB -0.124 41.968 42.059 0.055 0.000 0.906 38 L HN -0.040 nan 8.230 nan 0.000 0.436 39 E N -0.917 119.178 120.200 -0.175 0.000 2.273 39 E HA -0.217 4.144 4.350 0.018 0.000 0.198 39 E C 1.364 177.855 176.600 -0.183 0.000 1.002 39 E CA 1.659 57.974 56.400 -0.141 0.000 0.828 39 E CB -0.072 29.567 29.700 -0.103 0.000 0.747 39 E HN 0.768 nan 8.360 nan 0.000 0.491 40 T N -3.831 110.549 114.554 -0.289 0.000 3.016 40 T HA 0.194 4.555 4.350 0.018 0.000 0.271 40 T C 0.823 175.296 174.700 -0.377 0.000 0.968 40 T CA 0.024 61.963 62.100 -0.268 0.000 0.891 40 T CB 0.669 69.406 68.868 -0.219 0.000 1.149 40 T HN 0.062 nan 8.240 nan 0.000 0.524 41 G N 1.501 109.860 108.800 -0.734 0.000 2.441 41 G HA2 0.403 4.374 3.960 0.018 0.000 0.243 41 G HA3 0.403 4.374 3.960 0.018 0.000 0.243 41 G C -0.157 174.558 174.900 -0.307 0.000 1.281 41 G CA -0.281 44.246 45.100 -0.955 0.000 0.854 41 G HN 0.384 nan 8.290 nan 0.000 0.560 42 S N -0.177 115.535 115.700 0.019 0.000 2.565 42 S HA 0.218 4.699 4.470 0.018 0.000 0.276 42 S C 1.758 176.529 174.600 0.285 0.000 1.326 42 S CA 0.093 58.370 58.200 0.129 0.000 1.045 42 S CB 0.787 64.054 63.200 0.113 0.000 0.918 42 S HN 1.037 nan 8.310 nan 0.000 0.505 43 S N 2.970 118.786 115.700 0.194 0.000 2.603 43 S HA 0.010 4.491 4.470 0.018 0.000 0.229 43 S C 0.850 175.525 174.600 0.125 0.000 0.972 43 S CA 0.415 58.727 58.200 0.187 0.000 0.935 43 S CB -0.246 63.030 63.200 0.125 0.000 0.769 43 S HN 0.575 nan 8.310 nan 0.000 0.536 44 S N 1.027 116.799 115.700 0.120 0.000 2.582 44 S HA 0.665 5.146 4.470 0.018 0.000 0.234 44 S C 0.434 175.086 174.600 0.087 0.000 0.961 44 S CA -0.017 58.231 58.200 0.080 0.000 0.953 44 S CB 0.528 63.766 63.200 0.063 0.000 0.800 44 S HN 0.761 nan 8.310 nan 0.000 0.471 45 A N 0.653 123.549 122.820 0.127 0.000 3.474 45 A HA 0.441 4.772 4.320 0.018 0.000 0.251 45 A C -0.140 177.475 177.584 0.052 0.000 1.062 45 A CA -0.567 51.540 52.037 0.116 0.000 0.945 45 A CB -0.604 18.503 19.000 0.178 0.000 1.296 45 A HN 0.381 nan 8.150 nan 0.000 0.592 46 c N 3.197 121.745 118.600 -0.087 0.000 2.585 46 c HA 0.553 5.134 4.570 0.018 0.000 0.406 46 c C -1.324 172.512 174.090 -0.423 0.000 1.312 46 c CA -0.443 55.683 56.329 -0.338 0.000 1.924 46 c CB 0.140 42.509 42.510 -0.234 0.000 2.578 46 c HN 0.687 nan 8.230 nan 0.000 0.580 47 P HA 0.232 nan 4.420 nan 0.000 0.278 47 P C 0.431 177.508 177.300 -0.371 0.000 1.258 47 P CA -0.364 62.408 63.100 -0.547 0.000 0.811 47 P CB 0.826 32.035 31.700 -0.820 0.000 1.063 48 K N -0.351 119.887 120.400 -0.269 0.000 2.009 48 K HA -0.037 4.294 4.320 0.018 0.000 0.210 48 K C 0.380 176.811 176.600 -0.281 0.000 1.049 48 K CA 1.417 57.551 56.287 -0.254 0.000 0.929 48 K CB -0.273 32.059 32.500 -0.280 0.000 0.714 48 K HN 0.308 nan 8.250 nan 0.000 0.440 49 V N 1.377 121.108 119.914 -0.306 0.000 2.628 49 V HA 0.396 4.527 4.120 0.018 0.000 0.306 49 V C -0.301 175.725 176.094 -0.113 0.000 1.045 49 V CA -0.818 61.350 62.300 -0.219 0.000 0.905 49 V CB 1.950 33.612 31.823 -0.269 0.000 0.997 49 V HN 0.078 nan 8.190 nan 0.000 0.436 50 I N 4.096 124.664 120.570 -0.004 0.000 2.418 50 I HA 0.419 4.600 4.170 0.018 0.000 0.287 50 I C -1.471 174.772 176.117 0.210 0.000 1.008 50 I CA -0.658 60.714 61.300 0.119 0.000 1.104 50 I CB 1.801 39.864 38.000 0.106 0.000 1.264 50 I HN 0.716 nan 8.210 nan 0.000 0.438 51 Y N 8.006 128.368 120.300 0.103 0.000 2.328 51 Y HA 0.658 5.219 4.550 0.019 0.000 0.336 51 Y C -1.198 174.759 175.900 0.095 0.000 0.960 51 Y CA -1.000 57.166 58.100 0.110 0.000 1.134 51 Y CB 1.125 39.660 38.460 0.124 0.000 1.166 51 Y HN 0.404 nan 8.280 nan 0.000 0.464 52 I N 7.763 128.142 120.570 -0.319 0.000 2.378 52 I HA 0.369 4.549 4.170 0.018 0.000 0.291 52 I C -1.277 174.574 176.117 -0.442 0.000 0.992 52 I CA -0.716 60.334 61.300 -0.417 0.000 1.154 52 I CB 1.373 39.064 38.000 -0.514 0.000 1.315 52 I HN 0.620 nan 8.210 nan 0.000 0.448 53 F N 6.139 125.770 119.950 -0.531 0.000 2.565 53 F HA 0.803 5.340 4.527 0.017 0.000 0.313 53 F C -0.774 174.976 175.800 -0.085 0.000 1.091 53 F CA -0.589 57.236 58.000 -0.291 0.000 0.915 53 F CB 1.590 40.411 39.000 -0.299 0.000 1.208 53 F HN 0.409 nan 8.300 nan 0.000 0.453 54 A N 6.736 128.982 122.820 -0.956 0.000 2.287 54 A HA 0.625 4.956 4.320 0.018 0.000 0.317 54 A C -0.402 176.696 177.584 -0.810 0.000 1.220 54 A CA -0.907 50.778 52.037 -0.587 0.000 0.835 54 A CB 0.697 19.494 19.000 -0.339 0.000 1.180 54 A HN 0.920 nan 8.150 nan 0.000 0.500 55 R N 2.065 122.501 120.500 -0.107 0.000 2.738 55 R HA 0.636 4.987 4.340 0.018 0.000 0.275 55 R C 0.253 176.629 176.300 0.127 0.000 1.121 55 R CA 0.196 56.408 56.100 0.186 0.000 1.207 55 R CB 0.457 30.887 30.300 0.218 0.000 1.141 55 R HN 0.648 nan 8.270 nan 0.000 0.571 56 A N 1.160 124.044 122.820 0.106 0.000 2.272 56 A HA 0.298 4.629 4.320 0.018 0.000 0.275 56 A C -0.198 177.343 177.584 -0.071 0.000 1.096 56 A CA -0.626 51.342 52.037 -0.114 0.000 0.822 56 A CB 0.429 19.125 19.000 -0.506 0.000 1.088 56 A HN 0.784 nan 8.150 nan 0.000 0.495 57 S N 0.779 116.429 115.700 -0.084 0.000 2.563 57 S HA 0.276 4.757 4.470 0.018 0.000 0.294 57 S C 1.270 175.832 174.600 -0.062 0.000 1.279 57 S CA 1.198 59.360 58.200 -0.064 0.000 1.069 57 S CB -0.159 63.013 63.200 -0.047 0.000 0.828 57 S HN 2.087 nan 8.310 nan 0.000 0.497 58 T N -0.626 113.882 114.554 -0.077 0.000 7.366 58 T HA -0.260 4.101 4.350 0.018 0.000 0.298 58 T C -0.134 174.542 174.700 -0.040 0.000 2.046 58 T CA 1.507 63.573 62.100 -0.057 0.000 3.126 58 T CB -2.013 66.837 68.868 -0.030 0.000 2.130 58 T HN 0.752 nan 8.240 nan 0.000 1.215 59 E N 2.719 122.899 120.200 -0.034 0.000 2.360 59 E HA 0.331 4.692 4.350 0.018 0.000 0.269 59 E C -2.168 174.416 176.600 -0.027 0.000 1.022 59 E CA -1.790 54.611 56.400 0.000 0.000 0.887 59 E CB 0.591 30.328 29.700 0.062 0.000 0.990 59 E HN 0.403 nan 8.360 nan 0.000 0.426 60 P HA 0.026 nan 4.420 nan 0.000 0.271 60 P C 0.467 177.755 177.300 -0.020 0.000 1.233 60 P CA 0.284 63.369 63.100 -0.024 0.000 0.789 60 P CB 0.514 32.204 31.700 -0.016 0.000 0.951 61 G N 2.020 110.803 108.800 -0.028 0.000 2.547 61 G HA2 -0.299 3.672 3.960 0.018 0.000 0.271 61 G HA3 -0.299 3.672 3.960 0.018 0.000 0.271 61 G C 0.486 175.373 174.900 -0.023 0.000 1.209 61 G CA 0.611 45.699 45.100 -0.020 0.000 0.959 61 G HN 0.728 nan 8.290 nan 0.000 0.563 62 N N -1.245 117.460 118.700 0.008 0.000 2.181 62 N HA 0.247 4.998 4.740 0.018 0.000 0.207 62 N C 1.580 177.158 175.510 0.113 0.000 1.182 62 N CA 1.072 54.140 53.050 0.030 0.000 0.893 62 N CB 0.380 38.879 38.487 0.021 0.000 1.032 62 N HN 0.441 nan 8.380 nan 0.000 0.513 63 M N -0.171 119.503 119.600 0.123 0.000 2.331 63 M HA 0.333 4.824 4.480 0.018 0.000 0.266 63 M C 0.729 177.150 176.300 0.202 0.000 1.055 63 M CA 0.619 56.040 55.300 0.202 0.000 1.048 63 M CB 0.003 32.653 32.600 0.083 0.000 1.460 63 M HN 0.285 nan 8.290 nan 0.000 0.519 64 G N 2.442 111.321 108.800 0.132 0.000 2.693 64 G HA2 -0.237 3.733 3.960 0.018 0.000 0.226 64 G HA3 -0.237 3.733 3.960 0.018 0.000 0.226 64 G C 0.079 174.989 174.900 0.016 0.000 1.354 64 G CA -0.140 45.025 45.100 0.107 0.000 0.873 64 G HN 0.560 nan 8.290 nan 0.000 0.562 65 I N -2.488 118.071 120.570 -0.017 0.000 3.947 65 I HA 0.556 4.736 4.170 0.018 0.000 0.327 65 I C 0.957 176.957 176.117 -0.196 0.000 1.519 65 I CA 0.659 61.908 61.300 -0.085 0.000 1.122 65 I CB 0.229 38.192 38.000 -0.062 0.000 1.146 65 I HN 0.825 nan 8.210 nan 0.000 0.442 66 S N 0.633 116.170 115.700 -0.272 0.000 3.962 66 S HA 0.522 5.003 4.470 0.018 0.000 0.175 66 S C 1.696 175.926 174.600 -0.615 0.000 1.091 66 S CA 0.310 58.150 58.200 -0.599 0.000 1.174 66 S CB -0.218 62.378 63.200 -1.006 0.000 1.845 66 S HN 0.153 nan 8.310 nan 0.000 0.835 67 A N 1.768 124.184 122.820 -0.674 0.000 1.978 67 A HA 0.224 4.555 4.320 0.018 0.000 0.220 67 A C 2.133 179.313 177.584 -0.673 0.000 1.170 67 A CA 2.083 53.766 52.037 -0.591 0.000 0.636 67 A CB -1.822 16.794 19.000 -0.640 0.000 0.810 67 A HN 0.860 nan 8.150 nan 0.000 0.448 68 G N 0.263 108.488 108.800 -0.958 0.000 2.511 68 G HA2 -0.169 3.802 3.960 0.018 0.000 0.216 68 G HA3 -0.169 3.802 3.960 0.018 0.000 0.216 68 G C -0.290 174.318 174.900 -0.488 0.000 1.218 68 G CA 1.306 45.551 45.100 -1.426 0.000 0.788 68 G HN 0.500 nan 8.290 nan 0.000 0.560 69 P HA 0.012 nan 4.420 nan 0.000 0.220 69 P C 1.793 179.003 177.300 -0.151 0.000 1.148 69 P CA 0.628 63.637 63.100 -0.151 0.000 0.803 69 P CB -0.008 31.613 31.700 -0.131 0.000 0.782 70 I N -1.383 119.057 120.570 -0.217 0.000 2.202 70 I HA -0.186 3.995 4.170 0.018 0.000 0.242 70 I C 2.134 178.160 176.117 -0.152 0.000 1.091 70 I CA 1.273 62.467 61.300 -0.177 0.000 1.368 70 I CB -0.698 37.179 38.000 -0.205 0.000 1.058 70 I HN -0.177 nan 8.210 nan 0.000 0.410 71 V N 1.125 120.928 119.914 -0.186 0.000 2.295 71 V HA -0.288 3.843 4.120 0.018 0.000 0.246 71 V C 2.757 178.681 176.094 -0.283 0.000 1.049 71 V CA 1.926 64.111 62.300 -0.191 0.000 1.024 71 V CB -1.126 30.614 31.823 -0.139 0.000 0.648 71 V HN 0.487 nan 8.190 nan 0.000 0.447 72 A N 0.142 122.840 122.820 -0.204 0.000 1.892 72 A HA -0.316 4.015 4.320 0.018 0.000 0.218 72 A C 1.980 179.536 177.584 -0.047 0.000 1.188 72 A CA 2.374 54.367 52.037 -0.074 0.000 0.631 72 A CB -0.773 18.311 19.000 0.141 0.000 0.822 72 A HN 0.540 nan 8.150 nan 0.000 0.447 73 D N -0.221 120.149 120.400 -0.050 0.000 2.123 73 D HA -0.046 4.605 4.640 0.018 0.000 0.196 73 D C 2.241 178.520 176.300 -0.034 0.000 0.992 73 D CA 1.619 55.599 54.000 -0.034 0.000 0.833 73 D CB -0.416 40.358 40.800 -0.045 0.000 0.954 73 D HN 0.438 nan 8.370 nan 0.000 0.455 74 A N 0.291 123.078 122.820 -0.054 0.000 1.898 74 A HA -0.091 4.240 4.320 0.018 0.000 0.216 74 A C 2.346 179.915 177.584 -0.025 0.000 1.181 74 A CA 0.844 52.855 52.037 -0.043 0.000 0.620 74 A CB -0.723 18.252 19.000 -0.042 0.000 0.819 74 A HN 0.214 nan 8.150 nan 0.000 0.442 75 L N -0.787 120.423 121.223 -0.022 0.000 2.093 75 L HA -0.173 4.178 4.340 0.018 0.000 0.208 75 L C 2.631 179.582 176.870 0.134 0.000 1.085 75 L CA 1.350 56.242 54.840 0.087 0.000 0.755 75 L CB -0.511 41.556 42.059 0.013 0.000 0.904 75 L HN 0.470 nan 8.230 nan 0.000 0.435 76 E N 0.019 120.258 120.200 0.065 0.000 2.077 76 E HA -0.267 4.094 4.350 0.018 0.000 0.193 76 E C 2.282 178.906 176.600 0.039 0.000 0.989 76 E CA 1.098 57.539 56.400 0.069 0.000 0.800 76 E CB -0.046 29.683 29.700 0.048 0.000 0.746 76 E HN 0.351 nan 8.360 nan 0.000 0.452 77 R N 0.769 121.270 120.500 0.001 0.000 2.115 77 R HA -0.109 4.242 4.340 0.018 0.000 0.230 77 R C 2.152 178.412 176.300 -0.066 0.000 1.111 77 R CA 1.009 57.093 56.100 -0.026 0.000 0.976 77 R CB -0.086 30.194 30.300 -0.035 0.000 0.870 77 R HN 0.129 nan 8.270 nan 0.000 0.445 78 I N -0.769 119.730 120.570 -0.119 0.000 2.400 78 I HA -0.168 4.013 4.170 0.018 0.000 0.248 78 I C 1.210 177.101 176.117 -0.376 0.000 1.109 78 I CA 1.050 62.162 61.300 -0.313 0.000 1.425 78 I CB 0.064 37.764 38.000 -0.499 0.000 1.094 78 I HN 0.168 nan 8.210 nan 0.000 0.425 79 Y N 0.281 120.578 120.300 -0.004 0.000 2.498 79 Y HA 0.441 5.002 4.550 0.018 0.000 0.259 79 Y C 1.105 177.007 175.900 0.003 0.000 1.086 79 Y CA 0.250 58.349 58.100 -0.002 0.000 1.287 79 Y CB 0.565 39.022 38.460 -0.005 0.000 1.146 79 Y HN 0.104 nan 8.280 nan 0.000 0.523 80 G N 0.197 109.082 108.800 0.141 0.000 2.784 80 G HA2 0.060 4.031 3.960 0.018 0.000 0.686 80 G HA3 0.060 4.031 3.960 0.018 0.000 0.686 80 G C 0.534 175.498 174.900 0.105 0.000 1.156 80 G CA -0.515 44.641 45.100 0.094 0.000 0.757 80 G HN 0.410 nan 8.290 nan 0.000 0.642 81 A N 1.388 124.261 122.820 0.088 0.000 1.902 81 A HA -0.047 4.284 4.320 0.018 0.000 0.217 81 A C 1.971 179.629 177.584 0.124 0.000 1.181 81 A CA 2.083 54.182 52.037 0.104 0.000 0.623 81 A CB -0.324 18.726 19.000 0.084 0.000 0.818 81 A HN 0.871 nan 8.150 nan 0.000 0.443 82 N N 0.435 119.196 118.700 0.101 0.000 2.668 82 N HA -0.027 4.724 4.740 0.018 0.000 0.201 82 N C -0.133 175.425 175.510 0.079 0.000 1.408 82 N CA 0.756 53.868 53.050 0.103 0.000 0.905 82 N CB 0.032 38.565 38.487 0.076 0.000 1.093 82 N HN 0.448 nan 8.380 nan 0.000 0.453 83 D N -0.837 119.606 120.400 0.071 0.000 2.619 83 D HA 0.094 4.745 4.640 0.018 0.000 0.300 83 D C -1.031 175.241 176.300 -0.048 0.000 1.502 83 D CA 0.184 54.178 54.000 -0.010 0.000 0.865 83 D CB 1.013 41.821 40.800 0.014 0.000 1.343 83 D HN -0.193 nan 8.370 nan 0.000 0.447 84 V N 1.260 121.206 119.914 0.054 0.000 2.686 84 V HA 0.420 4.551 4.120 0.018 0.000 0.306 84 V C -0.859 175.416 176.094 0.302 0.000 1.065 84 V CA -0.822 61.530 62.300 0.086 0.000 0.894 84 V CB 2.281 34.181 31.823 0.130 0.000 1.004 84 V HN -0.022 nan 8.190 nan 0.000 0.424 85 W N 3.565 124.900 121.300 0.058 0.000 2.335 85 W HA 0.652 5.323 4.660 0.018 0.000 0.307 85 W C -0.374 176.206 176.519 0.101 0.000 1.117 85 W CA -1.161 56.220 57.345 0.059 0.000 1.228 85 W CB 1.397 30.876 29.460 0.031 0.000 1.240 85 W HN 0.284 nan 8.180 nan 0.000 0.468 86 V N 4.178 124.270 119.914 0.297 0.000 2.394 86 V HA 0.346 4.477 4.120 0.018 0.000 0.282 86 V C -0.263 175.888 176.094 0.094 0.000 1.031 86 V CA -0.797 61.648 62.300 0.242 0.000 0.881 86 V CB 1.201 33.168 31.823 0.240 0.000 0.982 86 V HN 0.383 nan 8.190 nan 0.000 0.451 87 Q N 3.286 123.086 119.800 0.000 0.000 2.274 87 Q HA 0.643 4.994 4.340 0.018 0.000 0.268 87 Q C -0.237 175.709 176.000 -0.091 0.000 1.015 87 Q CA -0.104 55.667 55.803 -0.053 0.000 0.775 87 Q CB 2.000 30.698 28.738 -0.066 0.000 1.256 87 Q HN 0.900 nan 8.270 nan 0.000 0.442 88 G N 1.587 110.370 108.800 -0.029 0.000 2.444 88 G HA2 0.424 4.395 3.960 0.018 0.000 0.268 88 G HA3 0.424 4.395 3.960 0.018 0.000 0.268 88 G C -0.712 174.178 174.900 -0.018 0.000 1.203 88 G CA -0.530 44.579 45.100 0.016 0.000 0.835 88 G HN 0.520 nan 8.290 nan 0.000 0.543 89 V N 2.979 122.891 119.914 -0.003 0.000 2.326 89 V HA 0.385 4.516 4.120 0.018 0.000 0.249 89 V C 1.225 177.389 176.094 0.117 0.000 1.114 89 V CA 0.472 62.782 62.300 0.016 0.000 1.028 89 V CB -0.151 31.665 31.823 -0.012 0.000 1.170 89 V HN 0.894 nan 8.190 nan 0.000 0.494 90 G N 2.605 111.437 108.800 0.053 0.000 2.945 90 G HA2 0.713 4.684 3.960 0.018 0.000 0.156 90 G HA3 0.713 4.684 3.960 0.018 0.000 0.156 90 G C 0.665 175.596 174.900 0.050 0.000 1.375 90 G CA 0.200 45.325 45.100 0.041 0.000 1.039 90 G HN 1.172 nan 8.290 nan 0.000 0.586 91 G N 0.107 108.918 108.800 0.018 0.000 2.561 91 G HA2 -0.222 3.748 3.960 0.018 0.000 0.289 91 G HA3 -0.222 3.748 3.960 0.018 0.000 0.289 91 G C -0.600 174.320 174.900 0.034 0.000 1.169 91 G CA 0.800 45.912 45.100 0.019 0.000 0.980 91 G HN 0.667 nan 8.290 nan 0.000 0.550 92 P HA -0.083 nan 4.420 nan 0.000 0.217 92 P C 0.897 178.266 177.300 0.115 0.000 1.151 92 P CA 1.547 64.683 63.100 0.061 0.000 0.849 92 P CB -0.132 31.599 31.700 0.052 0.000 0.787 93 Y N 0.923 121.209 120.300 -0.024 0.000 2.784 93 Y HA 0.012 4.573 4.550 0.018 0.000 0.355 93 Y C 1.129 177.015 175.900 -0.024 0.000 1.198 93 Y CA -0.429 57.654 58.100 -0.029 0.000 1.588 93 Y CB -0.738 37.695 38.460 -0.044 0.000 1.220 93 Y HN -0.108 nan 8.280 nan 0.000 0.517 94 L N 5.778 126.968 121.223 -0.054 0.000 2.529 94 L HA 0.174 4.525 4.340 0.018 0.000 0.223 94 L C 1.597 178.266 176.870 -0.336 0.000 1.113 94 L CA 0.495 55.231 54.840 -0.173 0.000 0.861 94 L CB -0.413 41.616 42.059 -0.050 0.000 1.012 94 L HN 0.831 nan 8.230 nan 0.000 0.461 95 A N 1.174 123.661 122.820 -0.554 0.000 2.822 95 A HA -0.210 4.121 4.320 0.018 0.000 0.287 95 A C 0.313 177.821 177.584 -0.128 0.000 1.479 95 A CA 0.926 52.712 52.037 -0.418 0.000 0.779 95 A CB -2.327 16.342 19.000 -0.553 0.000 1.022 95 A HN 0.636 nan 8.150 nan 0.000 0.532 96 D N -0.938 119.436 120.400 -0.044 0.000 2.339 96 D HA 0.345 4.996 4.640 0.018 0.000 0.245 96 D C 1.288 177.606 176.300 0.030 0.000 1.115 96 D CA -0.297 53.698 54.000 -0.007 0.000 0.917 96 D CB 0.947 41.753 40.800 0.010 0.000 1.192 96 D HN 0.290 nan 8.370 nan 0.000 0.428 97 L N 0.976 122.217 121.223 0.030 0.000 2.072 97 L HA -0.154 4.197 4.340 0.018 0.000 0.205 97 L C 2.637 179.605 176.870 0.164 0.000 1.079 97 L CA 1.363 56.240 54.840 0.062 0.000 0.752 97 L CB -0.390 41.688 42.059 0.033 0.000 0.906 97 L HN 0.632 nan 8.230 nan 0.000 0.436 98 A N -0.935 121.961 122.820 0.127 0.000 1.917 98 A HA -0.244 4.087 4.320 0.018 0.000 0.219 98 A C 2.393 180.141 177.584 0.274 0.000 1.182 98 A CA 2.228 54.367 52.037 0.169 0.000 0.633 98 A CB -0.680 18.354 19.000 0.056 0.000 0.819 98 A HN 0.409 nan 8.150 nan 0.000 0.448 99 S N 0.229 116.027 115.700 0.163 0.000 2.469 99 S HA -0.114 4.367 4.470 0.018 0.000 0.238 99 S C 1.717 176.376 174.600 0.099 0.000 0.998 99 S CA 0.795 59.072 58.200 0.128 0.000 0.957 99 S CB -0.501 62.765 63.200 0.110 0.000 0.764 99 S HN 0.649 nan 8.310 nan 0.000 0.514 100 N N 0.534 119.269 118.700 0.058 0.000 2.289 100 N HA -0.054 4.697 4.740 0.018 0.000 0.184 100 N C 0.717 176.105 175.510 -0.202 0.000 1.016 100 N CA 1.029 53.997 53.050 -0.135 0.000 0.872 100 N CB -0.198 38.079 38.487 -0.350 0.000 0.973 100 N HN 0.441 nan 8.380 nan 0.000 0.433 101 F N 0.913 120.864 119.950 0.002 0.000 2.765 101 F HA 0.235 4.774 4.527 0.019 0.000 0.302 101 F C 1.065 176.876 175.800 0.019 0.000 1.111 101 F CA -0.149 57.860 58.000 0.015 0.000 1.359 101 F CB 0.082 39.092 39.000 0.018 0.000 1.097 101 F HN -0.162 nan 8.300 nan 0.000 0.577 102 L N 0.842 122.154 121.223 0.148 0.000 2.453 102 L HA 0.114 4.464 4.340 0.018 0.000 0.261 102 L C -0.963 175.938 176.870 0.050 0.000 1.179 102 L CA -1.722 53.172 54.840 0.091 0.000 0.813 102 L CB 0.208 42.306 42.059 0.066 0.000 1.110 102 L HN -0.162 nan 8.230 nan 0.000 0.466 103 P HA -0.171 nan 4.420 nan 0.000 0.215 103 P C 0.414 177.717 177.300 0.005 0.000 1.157 103 P CA 1.259 64.373 63.100 0.022 0.000 0.874 103 P CB 0.150 31.863 31.700 0.020 0.000 0.790 104 D N -2.171 118.230 120.400 0.003 0.000 2.336 104 D HA 0.130 4.781 4.640 0.018 0.000 0.229 104 D C 1.485 177.775 176.300 -0.016 0.000 1.061 104 D CA 0.977 54.972 54.000 -0.008 0.000 0.875 104 D CB -0.575 40.218 40.800 -0.012 0.000 0.904 104 D HN 0.175 nan 8.370 nan 0.000 0.525 105 G N 0.095 108.884 108.800 -0.018 0.000 2.162 105 G HA2 -0.253 3.718 3.960 0.018 0.000 0.260 105 G HA3 -0.253 3.718 3.960 0.018 0.000 0.260 105 G C 0.589 175.466 174.900 -0.038 0.000 0.976 105 G CA 0.762 45.838 45.100 -0.040 0.000 0.655 105 G HN 0.563 nan 8.290 nan 0.000 0.533 106 T N -1.221 113.318 114.554 -0.025 0.000 2.677 106 T HA 0.603 4.964 4.350 0.018 0.000 0.305 106 T C 0.398 175.099 174.700 0.001 0.000 1.569 106 T CA 0.948 63.039 62.100 -0.015 0.000 0.984 106 T CB 0.687 69.500 68.868 -0.091 0.000 1.629 106 T HN 1.513 nan 8.240 nan 0.000 0.494 107 S N 1.159 116.875 115.700 0.026 0.000 2.573 107 S HA 0.250 4.731 4.470 0.018 0.000 0.277 107 S C 1.581 176.180 174.600 -0.002 0.000 1.346 107 S CA 0.369 58.586 58.200 0.030 0.000 1.034 107 S CB 1.056 64.293 63.200 0.061 0.000 0.879 107 S HN 0.801 nan 8.310 nan 0.000 0.528 108 S N 2.226 117.929 115.700 0.005 0.000 2.356 108 S HA -0.111 4.370 4.470 0.018 0.000 0.223 108 S C 2.079 176.674 174.600 -0.008 0.000 1.032 108 S CA 1.166 59.363 58.200 -0.005 0.000 1.005 108 S CB -1.102 62.100 63.200 0.003 0.000 0.867 108 S HN 1.010 nan 8.310 nan 0.000 0.449 109 A N 0.937 123.760 122.820 0.006 0.000 2.070 109 A HA 0.266 4.597 4.320 0.018 0.000 0.220 109 A C 2.324 179.911 177.584 0.005 0.000 1.159 109 A CA 1.640 53.683 52.037 0.010 0.000 0.656 109 A CB -1.047 17.966 19.000 0.023 0.000 0.800 109 A HN 0.707 nan 8.150 nan 0.000 0.453 110 A N 0.314 123.129 122.820 -0.008 0.000 1.855 110 A HA -0.073 4.258 4.320 0.018 0.000 0.215 110 A C 2.056 179.561 177.584 -0.132 0.000 1.191 110 A CA 1.442 53.435 52.037 -0.073 0.000 0.613 110 A CB -0.618 18.274 19.000 -0.179 0.000 0.829 110 A HN 0.461 nan 8.150 nan 0.000 0.442 111 I N 0.365 120.866 120.570 -0.115 0.000 2.151 111 I HA -0.375 3.806 4.170 0.018 0.000 0.243 111 I C 2.292 178.388 176.117 -0.035 0.000 1.080 111 I CA 1.971 63.221 61.300 -0.082 0.000 1.339 111 I CB -0.586 37.376 38.000 -0.063 0.000 1.039 111 I HN 0.464 nan 8.210 nan 0.000 0.409 112 N N -0.124 118.563 118.700 -0.021 0.000 2.166 112 N HA -0.247 4.504 4.740 0.018 0.000 0.186 112 N C 1.812 177.327 175.510 0.008 0.000 1.019 112 N CA 1.050 54.100 53.050 -0.001 0.000 0.856 112 N CB -0.069 38.419 38.487 0.002 0.000 0.993 112 N HN 0.320 nan 8.380 nan 0.000 0.426 113 E N 1.699 121.897 120.200 -0.003 0.000 2.017 113 E HA -0.122 4.239 4.350 0.018 0.000 0.193 113 E C 1.926 178.518 176.600 -0.012 0.000 0.997 113 E CA 1.518 57.915 56.400 -0.004 0.000 0.804 113 E CB -0.405 29.296 29.700 0.002 0.000 0.757 113 E HN 0.287 nan 8.360 nan 0.000 0.448 114 A N 1.123 123.926 122.820 -0.028 0.000 1.915 114 A HA -0.324 4.007 4.320 0.018 0.000 0.220 114 A C 2.283 179.954 177.584 0.145 0.000 1.198 114 A CA 2.326 54.355 52.037 -0.015 0.000 0.647 114 A CB -0.792 18.218 19.000 0.018 0.000 0.825 114 A HN 0.311 nan 8.150 nan 0.000 0.456 115 R N -1.408 119.190 120.500 0.163 0.000 2.105 115 R HA -0.122 4.229 4.340 0.018 0.000 0.239 115 R C 2.514 178.895 176.300 0.134 0.000 1.135 115 R CA 1.421 57.629 56.100 0.180 0.000 0.967 115 R CB -0.321 30.024 30.300 0.075 0.000 0.861 115 R HN 0.549 nan 8.270 nan 0.000 0.442 116 R N 0.871 121.411 120.500 0.067 0.000 2.115 116 R HA -0.055 4.296 4.340 0.018 0.000 0.230 116 R C 2.139 178.456 176.300 0.030 0.000 1.111 116 R CA 1.023 57.147 56.100 0.041 0.000 0.976 116 R CB -0.033 30.276 30.300 0.017 0.000 0.870 116 R HN 0.201 nan 8.270 nan 0.000 0.445 117 L N -0.729 120.486 121.223 -0.013 0.000 2.095 117 L HA -0.074 4.277 4.340 0.018 0.000 0.204 117 L C 2.062 178.890 176.870 -0.071 0.000 1.080 117 L CA 0.821 55.610 54.840 -0.084 0.000 0.759 117 L CB -0.410 41.533 42.059 -0.193 0.000 0.914 117 L HN 0.083 nan 8.230 nan 0.000 0.439 118 F N 0.369 120.317 119.950 -0.003 0.000 2.161 118 F HA -0.235 4.303 4.527 0.017 0.000 0.300 118 F C 2.612 178.422 175.800 0.017 0.000 1.089 118 F CA 1.716 59.718 58.000 0.003 0.000 1.282 118 F CB -0.974 38.013 39.000 -0.020 0.000 1.010 118 F HN 0.020 nan 8.300 nan 0.000 0.485 119 T N -0.095 114.575 114.554 0.193 0.000 2.896 119 T HA -0.108 4.252 4.350 0.018 0.000 0.263 119 T C 2.002 176.758 174.700 0.093 0.000 1.050 119 T CA 0.732 62.905 62.100 0.121 0.000 1.140 119 T CB -0.508 68.411 68.868 0.085 0.000 0.877 119 T HN 0.064 nan 8.240 nan 0.000 0.457 120 L N 1.606 122.875 121.223 0.075 0.000 2.042 120 L HA -0.033 4.318 4.340 0.018 0.000 0.210 120 L C 2.632 179.561 176.870 0.099 0.000 1.076 120 L CA 1.830 56.710 54.840 0.067 0.000 0.749 120 L CB -0.951 41.132 42.059 0.040 0.000 0.893 120 L HN 0.241 nan 8.230 nan 0.000 0.432 121 A N -0.513 122.373 122.820 0.110 0.000 1.865 121 A HA -0.315 4.016 4.320 0.018 0.000 0.217 121 A C 2.203 179.856 177.584 0.115 0.000 1.191 121 A CA 2.091 54.209 52.037 0.136 0.000 0.623 121 A CB -1.077 18.003 19.000 0.132 0.000 0.826 121 A HN 0.602 nan 8.150 nan 0.000 0.444 122 N N -0.733 118.034 118.700 0.112 0.000 2.149 122 N HA -0.122 4.629 4.740 0.018 0.000 0.188 122 N C 1.656 177.207 175.510 0.068 0.000 1.019 122 N CA 2.300 55.401 53.050 0.085 0.000 0.857 122 N CB -0.407 38.130 38.487 0.083 0.000 0.997 122 N HN 0.425 nan 8.380 nan 0.000 0.426 123 T N -0.366 114.231 114.554 0.072 0.000 2.737 123 T HA -0.048 4.313 4.350 0.018 0.000 0.265 123 T C 1.824 176.565 174.700 0.069 0.000 1.038 123 T CA 1.152 63.289 62.100 0.061 0.000 1.144 123 T CB -0.158 68.745 68.868 0.057 0.000 0.866 123 T HN 0.193 nan 8.240 nan 0.000 0.434 124 K N -0.133 120.324 120.400 0.096 0.000 2.031 124 K HA 0.063 4.394 4.320 0.018 0.000 0.205 124 K C 0.148 176.806 176.600 0.098 0.000 1.049 124 K CA 0.753 57.116 56.287 0.127 0.000 0.939 124 K CB 0.274 32.905 32.500 0.219 0.000 0.717 124 K HN 0.284 nan 8.250 nan 0.000 0.438 125 c N 1.305 119.946 118.600 0.068 0.000 2.978 125 c HA 0.314 4.895 4.570 0.018 0.000 0.274 125 c C -2.163 171.927 174.090 0.001 0.000 1.087 125 c CA -1.365 54.964 56.329 -0.000 0.000 1.453 125 c CB 1.227 43.678 42.510 -0.098 0.000 1.838 125 c HN 0.307 nan 8.230 nan 0.000 0.470 126 P HA -0.000 nan 4.420 nan 0.000 0.241 126 P C 0.615 177.915 177.300 0.000 0.000 1.191 126 P CA 1.258 64.367 63.100 0.015 0.000 0.771 126 P CB 0.205 31.916 31.700 0.018 0.000 0.929 127 N N -0.573 118.115 118.700 -0.019 0.000 2.204 127 N HA 0.193 4.944 4.740 0.018 0.000 0.219 127 N C 0.167 175.646 175.510 -0.053 0.000 1.151 127 N CA -0.109 52.923 53.050 -0.030 0.000 0.867 127 N CB 0.830 39.299 38.487 -0.030 0.000 1.043 127 N HN 0.044 nan 8.380 nan 0.000 0.516 128 A N 0.590 123.371 122.820 -0.064 0.000 2.290 128 A HA 0.719 5.050 4.320 0.018 0.000 0.310 128 A C 0.330 177.883 177.584 -0.051 0.000 1.202 128 A CA -0.615 51.364 52.037 -0.097 0.000 0.837 128 A CB 0.598 19.503 19.000 -0.157 0.000 1.139 128 A HN 0.189 nan 8.150 nan 0.000 0.509 129 A N 2.914 125.696 122.820 -0.063 0.000 2.522 129 A HA 0.444 4.775 4.320 0.018 0.000 0.256 129 A C 0.058 177.653 177.584 0.017 0.000 1.086 129 A CA 0.223 52.247 52.037 -0.022 0.000 0.763 129 A CB -0.543 18.425 19.000 -0.053 0.000 1.024 129 A HN 0.720 nan 8.150 nan 0.000 0.502 130 I N 3.208 123.829 120.570 0.085 0.000 2.396 130 I HA 0.415 4.595 4.170 0.018 0.000 0.292 130 I C 0.076 176.312 176.117 0.198 0.000 0.999 130 I CA -0.408 60.984 61.300 0.154 0.000 1.310 130 I CB 1.673 39.811 38.000 0.230 0.000 1.404 130 I HN 0.550 nan 8.210 nan 0.000 0.496 131 V N 2.602 122.661 119.914 0.242 0.000 2.823 131 V HA 0.877 5.008 4.120 0.018 0.000 0.312 131 V C -0.272 176.053 176.094 0.385 0.000 1.072 131 V CA -0.423 62.063 62.300 0.310 0.000 0.937 131 V CB 1.559 33.559 31.823 0.295 0.000 1.013 131 V HN 0.793 nan 8.190 nan 0.000 0.430 132 S N 1.993 117.912 115.700 0.364 0.000 2.704 132 S HA 1.042 5.523 4.470 0.018 0.000 0.296 132 S C -0.136 174.684 174.600 0.366 0.000 1.138 132 S CA -0.267 58.124 58.200 0.318 0.000 0.875 132 S CB 1.789 65.160 63.200 0.285 0.000 1.151 132 S HN 2.135 nan 8.310 nan 0.000 0.500 133 G N -1.382 107.625 108.800 0.345 0.000 2.718 133 G HA2 0.695 4.666 3.960 0.018 0.000 0.295 133 G HA3 0.695 4.666 3.960 0.018 0.000 0.295 133 G C -0.751 174.240 174.900 0.152 0.000 1.421 133 G CA -0.384 44.994 45.100 0.463 0.000 0.902 133 G HN 1.154 nan 8.290 nan 0.000 0.501 134 G N -1.163 107.715 108.800 0.130 0.000 2.620 134 G HA2 0.569 4.540 3.960 0.018 0.000 0.301 134 G HA3 0.569 4.540 3.960 0.018 0.000 0.301 134 G C -2.079 173.043 174.900 0.370 0.000 1.347 134 G CA -0.665 44.381 45.100 -0.090 0.000 0.971 134 G HN 0.824 nan 8.290 nan 0.000 0.488 135 Y N 2.146 122.532 120.300 0.144 0.000 2.326 135 Y HA 0.574 5.135 4.550 0.019 0.000 0.331 135 Y C 0.710 176.738 175.900 0.213 0.000 0.962 135 Y CA -0.322 58.003 58.100 0.376 0.000 1.167 135 Y CB 1.234 40.049 38.460 0.592 0.000 1.148 135 Y HN 1.109 nan 8.280 nan 0.000 0.463 136 S N 3.017 118.816 115.700 0.164 0.000 4.116 136 S HA -0.416 4.065 4.470 0.018 0.000 0.623 136 S C 1.668 176.260 174.600 -0.014 0.000 1.933 136 S CA 2.047 60.225 58.200 -0.035 0.000 4.224 136 S CB -1.511 61.456 63.200 -0.389 0.000 0.208 136 S HN 0.975 nan 8.310 nan 0.000 0.527 137 Q N 0.851 120.620 119.800 -0.051 0.000 2.133 137 Q HA -0.154 4.197 4.340 0.018 0.000 0.208 137 Q C 2.204 178.198 176.000 -0.010 0.000 0.991 137 Q CA 2.440 58.244 55.803 0.003 0.000 0.867 137 Q CB -1.180 27.599 28.738 0.067 0.000 0.911 137 Q HN 0.839 nan 8.270 nan 0.000 0.417 138 G N -0.189 108.617 108.800 0.010 0.000 2.507 138 G HA2 -0.372 3.599 3.960 0.018 0.000 0.221 138 G HA3 -0.372 3.599 3.960 0.018 0.000 0.221 138 G C 1.435 176.227 174.900 -0.179 0.000 1.119 138 G CA 1.634 46.662 45.100 -0.121 0.000 0.751 138 G HN 0.620 nan 8.290 nan 0.000 0.574 139 T N -1.430 113.069 114.554 -0.091 0.000 2.962 139 T HA 0.286 4.647 4.350 0.018 0.000 0.270 139 T C 2.445 177.063 174.700 -0.135 0.000 1.088 139 T CA 1.572 63.584 62.100 -0.147 0.000 1.127 139 T CB -0.161 68.644 68.868 -0.105 0.000 0.883 139 T HN 0.352 nan 8.240 nan 0.000 0.493 140 A N 1.076 123.869 122.820 -0.045 0.000 1.898 140 A HA 0.211 4.542 4.320 0.018 0.000 0.214 140 A C 2.575 180.090 177.584 -0.115 0.000 1.183 140 A CA 1.099 53.126 52.037 -0.018 0.000 0.622 140 A CB -0.900 18.090 19.000 -0.015 0.000 0.824 140 A HN 0.394 nan 8.150 nan 0.000 0.444 141 V N 0.212 119.997 119.914 -0.216 0.000 2.332 141 V HA -0.323 3.808 4.120 0.018 0.000 0.248 141 V C 2.705 178.689 176.094 -0.182 0.000 1.055 141 V CA 2.114 64.243 62.300 -0.284 0.000 1.038 141 V CB -0.683 30.822 31.823 -0.530 0.000 0.651 141 V HN 0.502 nan 8.190 nan 0.000 0.450 142 M N -0.395 119.097 119.600 -0.179 0.000 2.099 142 M HA -0.076 4.415 4.480 0.018 0.000 0.262 142 M C 2.458 178.639 176.300 -0.199 0.000 1.067 142 M CA 2.238 57.452 55.300 -0.144 0.000 1.124 142 M CB -1.378 31.115 32.600 -0.178 0.000 1.353 142 M HN 0.404 nan 8.290 nan 0.000 0.410 143 A N 0.304 123.000 122.820 -0.206 0.000 1.902 143 A HA -0.004 4.327 4.320 0.018 0.000 0.217 143 A C 2.408 179.932 177.584 -0.099 0.000 1.181 143 A CA 1.983 53.929 52.037 -0.151 0.000 0.623 143 A CB -1.442 17.545 19.000 -0.022 0.000 0.818 143 A HN 0.517 nan 8.150 nan 0.000 0.443 144 G N -0.018 108.733 108.800 -0.081 0.000 2.433 144 G HA2 -0.222 3.748 3.960 0.018 0.000 0.216 144 G HA3 -0.222 3.748 3.960 0.018 0.000 0.216 144 G C 2.053 176.906 174.900 -0.080 0.000 1.186 144 G CA 2.033 47.094 45.100 -0.066 0.000 0.779 144 G HN 0.860 nan 8.290 nan 0.000 0.543 145 S N 0.314 115.959 115.700 -0.092 0.000 2.377 145 S HA 0.067 4.548 4.470 0.018 0.000 0.223 145 S C 2.379 176.883 174.600 -0.161 0.000 1.030 145 S CA 0.886 59.041 58.200 -0.075 0.000 0.970 145 S CB -0.340 62.867 63.200 0.011 0.000 0.830 145 S HN 0.304 nan 8.310 nan 0.000 0.473 146 I N 3.078 123.479 120.570 -0.281 0.000 2.142 146 I HA -0.189 3.992 4.170 0.018 0.000 0.240 146 I C 2.957 178.913 176.117 -0.268 0.000 1.078 146 I CA 1.498 62.520 61.300 -0.464 0.000 1.343 146 I CB -0.697 36.886 38.000 -0.696 0.000 1.046 146 I HN 0.524 nan 8.210 nan 0.000 0.405 147 S N 0.579 116.172 115.700 -0.178 0.000 2.461 147 S HA -0.171 4.310 4.470 0.018 0.000 0.249 147 S C 1.734 176.306 174.600 -0.046 0.000 1.012 147 S CA 1.337 59.497 58.200 -0.067 0.000 0.982 147 S CB -0.941 62.238 63.200 -0.036 0.000 0.764 147 S HN 0.570 nan 8.310 nan 0.000 0.506 148 G N -0.064 108.694 108.800 -0.071 0.000 3.192 148 G HA2 0.446 4.417 3.960 0.018 0.000 0.239 148 G HA3 0.446 4.417 3.960 0.018 0.000 0.239 148 G C 0.198 175.071 174.900 -0.046 0.000 1.084 148 G CA -0.527 44.546 45.100 -0.045 0.000 0.784 148 G HN 0.436 nan 8.290 nan 0.000 0.540 149 L N 2.241 123.419 121.223 -0.075 0.000 2.417 149 L HA 0.292 4.643 4.340 0.018 0.000 0.268 149 L C 1.388 178.240 176.870 -0.030 0.000 1.158 149 L CA -0.610 54.189 54.840 -0.069 0.000 0.819 149 L CB 1.241 43.211 42.059 -0.149 0.000 1.112 149 L HN 0.258 nan 8.230 nan 0.000 0.458 150 S N 0.764 116.456 115.700 -0.015 0.000 2.553 150 S HA -0.078 4.403 4.470 0.018 0.000 0.271 150 S C 1.107 175.709 174.600 0.004 0.000 1.362 150 S CA 0.064 58.263 58.200 -0.002 0.000 1.010 150 S CB 0.611 63.814 63.200 0.005 0.000 0.865 150 S HN 0.695 nan 8.310 nan 0.000 0.543 151 T N 2.134 116.691 114.554 0.006 0.000 2.746 151 T HA -0.091 4.270 4.350 0.018 0.000 0.267 151 T C 1.967 176.673 174.700 0.010 0.000 1.039 151 T CA 1.946 64.049 62.100 0.006 0.000 1.142 151 T CB -0.960 67.906 68.868 -0.002 0.000 0.866 151 T HN 0.822 nan 8.240 nan 0.000 0.444 152 T N 2.442 117.002 114.554 0.011 0.000 2.674 152 T HA 0.007 4.368 4.350 0.018 0.000 0.265 152 T C 2.019 176.735 174.700 0.026 0.000 1.039 152 T CA 1.081 63.190 62.100 0.015 0.000 1.150 152 T CB -0.459 68.418 68.868 0.015 0.000 0.864 152 T HN 0.346 nan 8.240 nan 0.000 0.427 153 I N 0.851 121.437 120.570 0.027 0.000 2.179 153 I HA -0.188 3.992 4.170 0.018 0.000 0.242 153 I C 2.626 178.763 176.117 0.033 0.000 1.088 153 I CA 1.341 62.661 61.300 0.034 0.000 1.357 153 I CB -0.435 37.581 38.000 0.026 0.000 1.051 153 I HN 0.182 nan 8.210 nan 0.000 0.409 154 K N 0.827 121.248 120.400 0.035 0.000 2.074 154 K HA -0.221 4.110 4.320 0.018 0.000 0.209 154 K C 1.745 178.437 176.600 0.154 0.000 1.048 154 K CA 1.918 58.286 56.287 0.134 0.000 0.926 154 K CB -0.378 32.218 32.500 0.161 0.000 0.713 154 K HN 0.285 nan 8.250 nan 0.000 0.444 155 N N 0.654 119.391 118.700 0.061 0.000 2.453 155 N HA -0.117 4.634 4.740 0.018 0.000 0.183 155 N C 1.563 177.103 175.510 0.049 0.000 1.041 155 N CA 0.627 53.694 53.050 0.028 0.000 0.900 155 N CB 0.155 38.642 38.487 0.001 0.000 0.961 155 N HN 0.227 nan 8.380 nan 0.000 0.443 156 Q N -0.073 119.769 119.800 0.071 0.000 2.212 156 Q HA 0.123 4.474 4.340 0.018 0.000 0.199 156 Q C -0.174 175.893 176.000 0.111 0.000 0.950 156 Q CA 0.262 56.109 55.803 0.074 0.000 0.863 156 Q CB 0.346 29.129 28.738 0.076 0.000 0.944 156 Q HN 0.349 nan 8.270 nan 0.000 0.465 157 I N 2.603 123.267 120.570 0.155 0.000 2.494 157 I HA -0.051 4.130 4.170 0.018 0.000 0.289 157 I C 0.834 177.092 176.117 0.236 0.000 1.106 157 I CA -0.025 61.401 61.300 0.211 0.000 1.369 157 I CB 0.706 38.814 38.000 0.179 0.000 1.410 157 I HN -0.028 nan 8.210 nan 0.000 0.523 158 K N 4.758 125.269 120.400 0.184 0.000 2.356 158 K HA 0.255 4.586 4.320 0.018 0.000 0.195 158 K C 0.711 177.417 176.600 0.177 0.000 1.037 158 K CA 0.126 56.491 56.287 0.130 0.000 1.014 158 K CB 0.649 33.186 32.500 0.062 0.000 0.815 158 K HN 0.793 nan 8.250 nan 0.000 0.507 159 G N 0.647 109.616 108.800 0.281 0.000 2.635 159 G HA2 0.416 4.387 3.960 0.018 0.000 0.295 159 G HA3 0.416 4.387 3.960 0.018 0.000 0.295 159 G C -1.526 173.600 174.900 0.377 0.000 1.359 159 G CA -0.455 44.896 45.100 0.419 0.000 1.232 159 G HN -0.123 nan 8.290 nan 0.000 0.597 160 V N 2.121 122.231 119.914 0.326 0.000 2.540 160 V HA 0.742 4.873 4.120 0.018 0.000 0.302 160 V C 0.219 176.268 176.094 -0.075 0.000 1.035 160 V CA -0.876 61.489 62.300 0.108 0.000 0.873 160 V CB 1.743 33.533 31.823 -0.055 0.000 0.992 160 V HN 1.130 nan 8.190 nan 0.000 0.428 161 V N 3.826 123.680 119.914 -0.100 0.000 2.448 161 V HA 0.711 4.842 4.120 0.018 0.000 0.295 161 V C -0.754 175.072 176.094 -0.446 0.000 1.025 161 V CA -0.636 61.446 62.300 -0.363 0.000 0.859 161 V CB 1.586 33.259 31.823 -0.251 0.000 0.988 161 V HN 0.666 nan 8.190 nan 0.000 0.431 162 L N 5.534 126.392 121.223 -0.609 0.000 2.318 162 L HA 0.554 4.905 4.340 0.018 0.000 0.277 162 L C -1.052 175.551 176.870 -0.445 0.000 1.008 162 L CA -0.213 54.354 54.840 -0.455 0.000 0.846 162 L CB 1.212 42.972 42.059 -0.499 0.000 1.220 162 L HN 0.601 nan 8.230 nan 0.000 0.423 163 F N 1.729 121.696 119.950 0.028 0.000 2.404 163 F HA 0.456 4.993 4.527 0.017 0.000 0.359 163 F C 1.307 177.048 175.800 -0.099 0.000 1.134 163 F CA -0.569 57.288 58.000 -0.239 0.000 1.160 163 F CB 0.926 39.773 39.000 -0.255 0.000 1.186 163 F HN 0.691 nan 8.300 nan 0.000 0.526 164 G N 2.439 111.196 108.800 -0.071 0.000 2.401 164 G HA2 -0.309 3.662 3.960 0.018 0.000 0.283 164 G HA3 -0.309 3.662 3.960 0.018 0.000 0.283 164 G C -0.553 174.512 174.900 0.275 0.000 1.117 164 G CA -0.870 44.403 45.100 0.288 0.000 1.051 164 G HN 0.628 nan 8.290 nan 0.000 0.510 165 Y N 2.312 122.643 120.300 0.051 0.000 2.754 165 Y HA 0.267 4.826 4.550 0.016 0.000 0.349 165 Y C 2.014 177.923 175.900 0.014 0.000 1.179 165 Y CA 0.325 58.428 58.100 0.005 0.000 1.538 165 Y CB -0.002 38.432 38.460 -0.043 0.000 1.200 165 Y HN 0.510 nan 8.280 nan 0.000 0.522 166 T N 1.323 116.027 114.554 0.250 0.000 3.035 166 T HA -0.061 4.300 4.350 0.018 0.000 0.268 166 T C 1.162 175.803 174.700 -0.098 0.000 1.109 166 T CA 0.825 62.954 62.100 0.049 0.000 1.119 166 T CB 0.135 69.017 68.868 0.022 0.000 0.900 166 T HN 0.259 nan 8.240 nan 0.000 0.503 167 K N 1.169 121.416 120.400 -0.255 0.000 2.397 167 K HA 0.325 4.656 4.320 0.018 0.000 0.202 167 K C 1.561 177.606 176.600 -0.925 0.000 1.022 167 K CA -0.178 55.824 56.287 -0.475 0.000 1.141 167 K CB -0.333 32.030 32.500 -0.229 0.000 0.857 167 K HN 0.331 nan 8.250 nan 0.000 0.514 168 N N 1.608 119.708 118.700 -1.001 0.000 2.049 168 N HA -0.229 4.522 4.740 0.018 0.000 0.198 168 N C 1.534 176.800 175.510 -0.407 0.000 1.030 168 N CA 1.512 54.127 53.050 -0.724 0.000 0.870 168 N CB -0.122 38.195 38.487 -0.283 0.000 1.045 168 N HN 0.164 nan 8.380 nan 0.000 0.434 169 L N 0.765 121.821 121.223 -0.278 0.000 2.027 169 L HA -0.051 4.299 4.340 0.018 0.000 0.206 169 L C 2.346 179.119 176.870 -0.162 0.000 1.074 169 L CA 1.824 56.552 54.840 -0.186 0.000 0.745 169 L CB -1.218 40.765 42.059 -0.126 0.000 0.898 169 L HN 0.373 nan 8.230 nan 0.000 0.433 170 Q N -0.644 119.054 119.800 -0.170 0.000 2.119 170 Q HA -0.156 4.195 4.340 0.018 0.000 0.201 170 Q C 0.795 176.727 176.000 -0.114 0.000 0.972 170 Q CA 1.625 57.356 55.803 -0.119 0.000 0.847 170 Q CB 0.070 28.747 28.738 -0.101 0.000 0.903 170 Q HN 0.515 nan 8.270 nan 0.000 0.433 171 N N 0.396 118.994 118.700 -0.170 0.000 2.322 171 N HA 0.072 4.822 4.740 0.018 0.000 0.216 171 N C -0.814 174.652 175.510 -0.074 0.000 1.144 171 N CA 0.043 53.037 53.050 -0.095 0.000 0.830 171 N CB 0.535 39.000 38.487 -0.037 0.000 1.034 171 N HN 0.147 nan 8.380 nan 0.000 0.484 172 L N -0.081 121.083 121.223 -0.097 0.000 3.854 172 L HA -0.224 4.127 4.340 0.018 0.000 0.460 172 L C 1.289 178.130 176.870 -0.048 0.000 1.228 172 L CA 1.033 55.831 54.840 -0.070 0.000 0.760 172 L CB -2.804 39.231 42.059 -0.041 0.000 1.597 172 L HN 0.508 nan 8.230 nan 0.000 0.852 173 G N -0.166 108.589 108.800 -0.075 0.000 2.203 173 G HA2 -0.359 3.612 3.960 0.018 0.000 0.263 173 G HA3 -0.359 3.612 3.960 0.018 0.000 0.263 173 G C 0.623 175.586 174.900 0.104 0.000 1.012 173 G CA 1.269 46.369 45.100 -0.000 0.000 0.749 173 G HN 0.984 nan 8.290 nan 0.000 0.512 174 R N -1.649 118.944 120.500 0.156 0.000 2.906 174 R HA 0.815 5.166 4.340 0.018 0.000 0.258 174 R C -1.050 175.391 176.300 0.235 0.000 1.156 174 R CA -1.325 54.877 56.100 0.170 0.000 0.996 174 R CB 0.933 31.288 30.300 0.091 0.000 1.259 174 R HN 0.170 nan 8.270 nan 0.000 0.462 175 I N 2.084 122.746 120.570 0.152 0.000 2.330 175 I HA 0.342 4.523 4.170 0.018 0.000 0.289 175 I C -2.118 174.068 176.117 0.116 0.000 1.001 175 I CA -2.702 58.662 61.300 0.107 0.000 1.193 175 I CB 1.966 39.952 38.000 -0.024 0.000 1.345 175 I HN 0.440 nan 8.210 nan 0.000 0.461 176 P HA -0.139 nan 4.420 nan 0.000 0.262 176 P C -0.361 176.987 177.300 0.079 0.000 1.151 176 P CA 0.622 63.758 63.100 0.060 0.000 0.757 176 P CB 0.054 31.774 31.700 0.034 0.000 0.754 177 N N -0.391 118.350 118.700 0.069 0.000 2.721 177 N HA -0.256 4.495 4.740 0.018 0.000 0.249 177 N C -0.547 175.049 175.510 0.144 0.000 1.072 177 N CA 1.025 54.115 53.050 0.068 0.000 0.710 177 N CB -1.958 36.555 38.487 0.044 0.000 0.993 177 N HN 0.403 nan 8.380 nan 0.000 0.547 178 F N 1.116 121.045 119.950 -0.035 0.000 2.561 178 F HA 0.243 4.780 4.527 0.017 0.000 0.313 178 F C -0.148 175.636 175.800 -0.026 0.000 1.126 178 F CA -1.001 56.974 58.000 -0.042 0.000 0.918 178 F CB 1.108 40.071 39.000 -0.061 0.000 1.199 178 F HN -0.121 nan 8.300 nan 0.000 0.444 179 E N 2.628 122.435 120.200 -0.655 0.000 2.568 179 E HA -0.042 4.319 4.350 0.018 0.000 0.262 179 E C 1.065 177.549 176.600 -0.193 0.000 0.961 179 E CA 0.898 57.061 56.400 -0.394 0.000 0.945 179 E CB 0.505 29.920 29.700 -0.475 0.000 0.924 179 E HN 0.765 nan 8.360 nan 0.000 0.467 180 T N -1.343 113.175 114.554 -0.060 0.000 3.023 180 T HA -0.114 4.247 4.350 0.018 0.000 0.266 180 T C 1.621 176.351 174.700 0.050 0.000 1.093 180 T CA 0.821 62.937 62.100 0.025 0.000 1.129 180 T CB -0.066 68.814 68.868 0.021 0.000 0.899 180 T HN 0.374 nan 8.240 nan 0.000 0.491 181 S N 0.889 116.590 115.700 0.002 0.000 2.561 181 S HA 0.150 4.631 4.470 0.018 0.000 0.225 181 S C 1.526 176.167 174.600 0.069 0.000 0.977 181 S CA -0.015 58.201 58.200 0.027 0.000 0.926 181 S CB -0.356 62.822 63.200 -0.036 0.000 0.769 181 S HN 0.548 nan 8.310 nan 0.000 0.533 182 K N 1.352 121.804 120.400 0.087 0.000 2.397 182 K HA 0.210 4.541 4.320 0.018 0.000 0.202 182 K C -0.625 176.306 176.600 0.552 0.000 1.022 182 K CA 0.057 56.491 56.287 0.246 0.000 1.141 182 K CB 0.832 33.391 32.500 0.099 0.000 0.857 182 K HN 0.320 nan 8.250 nan 0.000 0.514 183 T N 0.187 114.995 114.554 0.423 0.000 2.841 183 T HA 0.334 4.695 4.350 0.018 0.000 0.285 183 T C -1.119 173.488 174.700 -0.155 0.000 0.991 183 T CA -0.804 61.387 62.100 0.151 0.000 0.966 183 T CB 2.052 70.990 68.868 0.117 0.000 0.962 183 T HN -0.116 nan 8.240 nan 0.000 0.438 184 E N 2.115 121.890 120.200 -0.709 0.000 2.185 184 E HA 0.549 4.910 4.350 0.018 0.000 0.261 184 E C -1.276 174.770 176.600 -0.925 0.000 0.879 184 E CA -0.573 55.245 56.400 -0.970 0.000 0.756 184 E CB 1.231 29.902 29.700 -1.715 0.000 1.152 184 E HN 0.403 nan 8.360 nan 0.000 0.416 185 V N 5.739 125.253 119.914 -0.667 0.000 2.427 185 V HA 0.295 4.426 4.120 0.018 0.000 0.286 185 V C -0.801 174.964 176.094 -0.549 0.000 1.034 185 V CA -0.421 61.582 62.300 -0.496 0.000 0.893 185 V CB 0.870 32.606 31.823 -0.144 0.000 0.982 185 V HN 0.674 nan 8.190 nan 0.000 0.452 186 Y N 3.156 123.334 120.300 -0.204 0.000 2.854 186 Y HA 0.392 4.950 4.550 0.013 0.000 0.330 186 Y C 0.281 176.187 175.900 0.010 0.000 1.037 186 Y CA -0.544 57.496 58.100 -0.100 0.000 1.263 186 Y CB 1.248 39.611 38.460 -0.161 0.000 1.120 186 Y HN 0.495 nan 8.280 nan 0.000 0.532 187 c N 2.847 121.583 118.600 0.227 0.000 2.303 187 c HA 0.251 4.832 4.570 0.018 0.000 0.326 187 c C 0.171 174.458 174.090 0.329 0.000 1.285 187 c CA -0.695 55.809 56.329 0.290 0.000 1.675 187 c CB 0.081 42.699 42.510 0.180 0.000 2.289 187 c HN 0.691 nan 8.230 nan 0.000 0.512 188 D N 2.045 122.683 120.400 0.397 0.000 2.253 188 D HA 0.233 4.884 4.640 0.018 0.000 0.249 188 D C 1.077 177.490 176.300 0.188 0.000 1.049 188 D CA -0.374 53.757 54.000 0.218 0.000 0.929 188 D CB 1.081 41.899 40.800 0.029 0.000 1.176 188 D HN 0.647 nan 8.370 nan 0.000 0.437 189 I N 0.141 120.797 120.570 0.143 0.000 2.830 189 I HA 0.025 4.206 4.170 0.018 0.000 0.263 189 I C 1.434 177.599 176.117 0.081 0.000 1.230 189 I CA 0.609 62.015 61.300 0.177 0.000 1.480 189 I CB -0.027 38.056 38.000 0.138 0.000 1.095 189 I HN 0.201 nan 8.210 nan 0.000 0.455 190 A N 0.158 122.987 122.820 0.015 0.000 2.345 190 A HA 0.122 4.453 4.320 0.018 0.000 0.225 190 A C 0.373 177.922 177.584 -0.058 0.000 1.243 190 A CA -0.090 51.915 52.037 -0.053 0.000 0.875 190 A CB -0.286 18.674 19.000 -0.068 0.000 0.929 190 A HN 0.401 nan 8.150 nan 0.000 0.502 191 D N 0.273 120.683 120.400 0.016 0.000 2.373 191 D HA 0.552 5.203 4.640 0.018 0.000 0.227 191 D C 1.145 177.496 176.300 0.084 0.000 1.091 191 D CA 0.380 54.420 54.000 0.067 0.000 0.840 191 D CB 1.513 42.425 40.800 0.185 0.000 1.060 191 D HN 0.078 nan 8.370 nan 0.000 0.502 192 A N 3.419 126.250 122.820 0.019 0.000 1.978 192 A HA -0.151 4.179 4.320 0.018 0.000 0.220 192 A C 2.217 179.867 177.584 0.110 0.000 1.170 192 A CA 1.841 53.882 52.037 0.008 0.000 0.636 192 A CB -0.689 18.316 19.000 0.008 0.000 0.810 192 A HN 0.630 nan 8.150 nan 0.000 0.448 193 V N -3.023 116.959 119.914 0.115 0.000 2.594 193 V HA -0.245 3.885 4.120 0.018 0.000 0.253 193 V C 2.112 178.279 176.094 0.122 0.000 1.069 193 V CA 1.987 64.343 62.300 0.094 0.000 1.082 193 V CB -1.768 30.104 31.823 0.082 0.000 0.680 193 V HN 0.530 nan 8.190 nan 0.000 0.469 194 c N -0.481 118.245 118.600 0.209 0.000 2.481 194 c HA 0.161 4.742 4.570 0.018 0.000 0.275 194 c C 1.739 175.920 174.090 0.151 0.000 1.419 194 c CA 0.288 56.729 56.329 0.187 0.000 1.773 194 c CB -1.528 41.138 42.510 0.259 0.000 1.862 194 c HN 0.694 nan 8.230 nan 0.000 0.530 195 Y N 0.363 120.662 120.300 -0.001 0.000 2.756 195 Y HA 0.361 4.922 4.550 0.017 0.000 0.300 195 Y C 1.590 177.480 175.900 -0.017 0.000 1.113 195 Y CA -0.183 57.912 58.100 -0.008 0.000 1.291 195 Y CB -0.600 37.866 38.460 0.010 0.000 1.175 195 Y HN 0.284 nan 8.280 nan 0.000 0.534 196 G N 0.956 109.809 108.800 0.087 0.000 2.273 196 G HA2 -0.261 3.709 3.960 0.018 0.000 0.280 196 G HA3 -0.261 3.709 3.960 0.018 0.000 0.280 196 G C 0.101 175.035 174.900 0.056 0.000 1.047 196 G CA 0.809 45.928 45.100 0.031 0.000 0.869 196 G HN 0.326 nan 8.290 nan 0.000 0.502 197 T N -1.065 113.533 114.554 0.073 0.000 2.916 197 T HA 0.589 4.950 4.350 0.018 0.000 0.305 197 T C 0.802 175.553 174.700 0.085 0.000 1.119 197 T CA -0.560 61.601 62.100 0.102 0.000 1.008 197 T CB 1.634 70.569 68.868 0.111 0.000 1.129 197 T HN 0.215 nan 8.240 nan 0.000 0.480 198 L N 1.367 122.690 121.223 0.166 0.000 3.086 198 L HA 0.405 4.756 4.340 0.018 0.000 0.274 198 L C 0.833 177.741 176.870 0.064 0.000 1.184 198 L CA 0.022 54.873 54.840 0.019 0.000 1.002 198 L CB 0.215 42.043 42.059 -0.385 0.000 1.383 198 L HN 0.590 nan 8.230 nan 0.000 0.582 199 F N -0.072 119.931 119.950 0.089 0.000 2.383 199 F HA 0.185 4.723 4.527 0.018 0.000 0.287 199 F C 0.960 176.793 175.800 0.056 0.000 1.069 199 F CA -0.086 57.974 58.000 0.100 0.000 1.402 199 F CB 0.554 39.614 39.000 0.100 0.000 1.116 199 F HN -0.151 nan 8.300 nan 0.000 0.549 200 I N 2.070 122.769 120.570 0.214 0.000 2.308 200 I HA 0.110 4.291 4.170 0.018 0.000 0.293 200 I C -0.575 175.582 176.117 0.066 0.000 1.078 200 I CA 0.005 61.373 61.300 0.113 0.000 1.292 200 I CB 0.176 38.218 38.000 0.071 0.000 1.423 200 I HN -0.117 nan 8.210 nan 0.000 0.493 201 L N 8.703 129.958 121.223 0.053 0.000 2.399 201 L HA 0.528 4.879 4.340 0.018 0.000 0.265 201 L C -1.819 175.061 176.870 0.017 0.000 1.089 201 L CA -1.968 52.895 54.840 0.037 0.000 0.802 201 L CB -0.508 41.574 42.059 0.038 0.000 1.180 201 L HN 0.370 nan 8.230 nan 0.000 0.454 202 P HA -0.065 nan 4.420 nan 0.000 0.261 202 P C 0.024 177.301 177.300 -0.038 0.000 1.158 202 P CA 0.394 63.456 63.100 -0.062 0.000 0.758 202 P CB 0.479 32.136 31.700 -0.071 0.000 0.763 203 A N 3.505 126.280 122.820 -0.075 0.000 1.969 203 A HA -0.055 4.275 4.320 0.018 0.000 0.218 203 A C 0.740 178.394 177.584 0.117 0.000 1.169 203 A CA 1.518 53.577 52.037 0.036 0.000 0.635 203 A CB -0.930 18.133 19.000 0.105 0.000 0.810 203 A HN 0.848 nan 8.150 nan 0.000 0.445 204 H N -6.106 112.993 119.070 0.048 0.000 2.990 204 H HA 0.578 5.144 4.556 0.017 0.000 0.343 204 H C -0.675 174.722 175.328 0.115 0.000 1.270 204 H CA -1.358 54.737 56.048 0.078 0.000 1.118 204 H CB 0.133 29.922 29.762 0.045 0.000 1.861 204 H HN 0.006 nan 8.280 nan 0.000 0.544 205 F N 1.957 121.964 119.950 0.096 0.000 2.590 205 F HA 0.081 4.620 4.527 0.020 0.000 0.389 205 F C 0.207 175.953 175.800 -0.090 0.000 1.049 205 F CA -0.337 57.675 58.000 0.021 0.000 1.199 205 F CB 0.256 39.269 39.000 0.022 0.000 1.058 205 F HN 0.566 nan 8.300 nan 0.000 0.556 206 L N 6.645 127.356 121.223 -0.854 0.000 2.592 206 L HA -0.007 4.343 4.340 0.018 0.000 0.227 206 L C -0.178 175.887 176.870 -1.342 0.000 1.127 206 L CA 0.284 54.499 54.840 -1.042 0.000 0.884 206 L CB -0.286 41.136 42.059 -1.061 0.000 1.065 206 L HN 0.677 nan 8.230 nan 0.000 0.457 207 Y N -2.526 116.919 120.300 -1.426 0.000 2.738 207 Y HA 0.158 4.717 4.550 0.015 0.000 0.249 207 Y C 1.679 177.211 175.900 -0.614 0.000 1.153 207 Y CA -0.563 56.978 58.100 -0.932 0.000 1.165 207 Y CB 0.053 38.116 38.460 -0.661 0.000 1.235 207 Y HN -0.038 nan 8.280 nan 0.000 0.559 208 Q N 1.173 120.790 119.800 -0.304 0.000 2.029 208 Q HA -0.209 4.141 4.340 0.018 0.000 0.209 208 Q C 2.510 178.503 176.000 -0.010 0.000 0.999 208 Q CA 3.067 58.925 55.803 0.091 0.000 0.857 208 Q CB -0.299 28.505 28.738 0.109 0.000 0.926 208 Q HN 0.488 nan 8.270 nan 0.000 0.415 209 T N -1.946 112.577 114.554 -0.051 0.000 3.023 209 T HA -0.069 4.292 4.350 0.018 0.000 0.266 209 T C 1.206 175.864 174.700 -0.070 0.000 1.093 209 T CA 1.131 63.206 62.100 -0.042 0.000 1.129 209 T CB -0.203 68.649 68.868 -0.028 0.000 0.899 209 T HN 0.242 nan 8.240 nan 0.000 0.491 210 D N 1.421 121.753 120.400 -0.114 0.000 2.103 210 D HA 0.054 4.705 4.640 0.018 0.000 0.199 210 D C 2.464 178.671 176.300 -0.155 0.000 0.978 210 D CA 1.385 55.224 54.000 -0.269 0.000 0.829 210 D CB -0.278 40.302 40.800 -0.366 0.000 0.981 210 D HN 0.592 nan 8.370 nan 0.000 0.464 211 A N 1.330 124.074 122.820 -0.127 0.000 1.873 211 A HA 0.024 4.355 4.320 0.018 0.000 0.215 211 A C 2.290 179.836 177.584 -0.063 0.000 1.186 211 A CA 1.951 53.879 52.037 -0.182 0.000 0.616 211 A CB -0.534 18.182 19.000 -0.473 0.000 0.823 211 A HN 0.233 nan 8.150 nan 0.000 0.442 212 A N -1.277 121.508 122.820 -0.057 0.000 2.016 212 A HA 0.252 4.582 4.320 0.018 0.000 0.217 212 A C 1.958 179.534 177.584 -0.012 0.000 1.162 212 A CA 1.753 53.769 52.037 -0.035 0.000 0.662 212 A CB -0.230 18.752 19.000 -0.030 0.000 0.812 212 A HN 0.385 nan 8.150 nan 0.000 0.450 213 V N -1.967 117.941 119.914 -0.009 0.000 2.948 213 V HA 0.177 4.308 4.120 0.018 0.000 0.234 213 V C 2.680 178.798 176.094 0.040 0.000 1.205 213 V CA 0.964 63.270 62.300 0.009 0.000 1.234 213 V CB -0.531 31.294 31.823 0.003 0.000 1.020 213 V HN 0.453 nan 8.190 nan 0.000 0.491 214 A N 0.443 123.276 122.820 0.022 0.000 1.855 214 A HA 0.091 4.422 4.320 0.018 0.000 0.213 214 A C 2.337 180.048 177.584 0.212 0.000 1.195 214 A CA 1.865 53.957 52.037 0.092 0.000 0.610 214 A CB -0.921 18.091 19.000 0.019 0.000 0.837 214 A HN 0.536 nan 8.150 nan 0.000 0.444 215 A N 0.351 123.282 122.820 0.184 0.000 1.883 215 A HA -0.070 4.261 4.320 0.018 0.000 0.217 215 A C 0.167 177.927 177.584 0.294 0.000 1.186 215 A CA 2.055 54.294 52.037 0.336 0.000 0.624 215 A CB -1.748 17.510 19.000 0.431 0.000 0.822 215 A HN 0.461 nan 8.150 nan 0.000 0.444 216 P HA -0.102 nan 4.420 nan 0.000 0.219 216 P C 1.566 178.962 177.300 0.160 0.000 1.150 216 P CA 0.998 64.186 63.100 0.147 0.000 0.814 216 P CB -0.107 31.634 31.700 0.069 0.000 0.787 217 R N -1.132 119.466 120.500 0.163 0.000 2.082 217 R HA -0.150 4.201 4.340 0.018 0.000 0.234 217 R C 2.268 178.689 176.300 0.203 0.000 1.136 217 R CA 1.690 57.880 56.100 0.151 0.000 0.935 217 R CB -1.277 29.108 30.300 0.142 0.000 0.842 217 R HN 0.192 nan 8.270 nan 0.000 0.430 218 F N 1.426 121.443 119.950 0.111 0.000 2.154 218 F HA -0.214 4.321 4.527 0.013 0.000 0.301 218 F C 1.873 177.731 175.800 0.096 0.000 1.087 218 F CA 1.383 59.444 58.000 0.101 0.000 1.274 218 F CB -0.016 39.057 39.000 0.121 0.000 1.009 218 F HN -0.026 nan 8.300 nan 0.000 0.485 219 L N -0.198 121.250 121.223 0.375 0.000 2.095 219 L HA -0.156 4.195 4.340 0.018 0.000 0.204 219 L C 2.530 179.493 176.870 0.154 0.000 1.080 219 L CA 1.391 56.391 54.840 0.266 0.000 0.759 219 L CB -0.773 41.459 42.059 0.289 0.000 0.914 219 L HN 0.222 nan 8.230 nan 0.000 0.439 220 Q N 0.237 120.131 119.800 0.157 0.000 2.226 220 Q HA -0.179 4.172 4.340 0.018 0.000 0.204 220 Q C 2.105 178.153 176.000 0.080 0.000 0.975 220 Q CA 1.523 57.420 55.803 0.156 0.000 0.866 220 Q CB 0.041 28.823 28.738 0.074 0.000 0.915 220 Q HN 0.490 nan 8.270 nan 0.000 0.440 221 A N 1.145 123.969 122.820 0.007 0.000 2.067 221 A HA -0.086 4.245 4.320 0.018 0.000 0.217 221 A C 1.665 179.195 177.584 -0.091 0.000 1.156 221 A CA 0.971 52.979 52.037 -0.049 0.000 0.683 221 A CB -0.141 18.810 19.000 -0.082 0.000 0.808 221 A HN 0.475 nan 8.150 nan 0.000 0.455 222 R N -0.873 119.554 120.500 -0.122 0.000 2.509 222 R HA 0.419 4.770 4.340 0.018 0.000 0.300 222 R C 0.841 177.118 176.300 -0.039 0.000 0.985 222 R CA 0.000 56.032 56.100 -0.113 0.000 1.092 222 R CB -0.282 29.895 30.300 -0.205 0.000 1.237 222 R HN 0.415 nan 8.270 nan 0.000 0.546 223 I N 1.548 122.123 120.570 0.008 0.000 2.406 223 I HA 0.002 4.182 4.170 0.018 0.000 0.249 223 I C 1.091 177.210 176.117 0.004 0.000 1.122 223 I CA 1.292 62.598 61.300 0.010 0.000 1.431 223 I CB -0.353 37.666 38.000 0.031 0.000 1.087 223 I HN 0.467 nan 8.210 nan 0.000 0.424 224 G N 0.000 108.819 108.800 0.032 0.000 5.446 224 G HA2 0.000 3.971 3.960 0.018 0.000 0.244 224 G HA3 0.000 3.971 3.960 0.018 0.000 0.244 224 G CA 0.000 45.117 45.100 0.028 0.000 0.502 224 G HN 0.000 nan 8.290 nan 0.000 0.925