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 2haq_1_A DATA FIRST_RESID 22 DATA SEQUENCE EPEVTAKVYF DVMIDSEPLG RITIGLFGKD APLTTENFRQ LCTGEHGFGY DATA SEQUENCE KDSIFHRVIQ NFMIQGGDFT NFDGTGGKSI YGEKFADENL NVKHFVGALS DATA SEQUENCE MANAGPNTNG SQFFITTAPT PWLDGRHVVF GKVLDGMDVV LRIEKTKTNS DATA SEQUENCE HDRPVKPVKI VASGEL 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 22 E HA 0.000 nan 4.350 nan 0.000 0.291 22 E C 0.000 176.381 176.600 -0.364 0.000 1.382 22 E CA 0.000 56.198 56.400 -0.337 0.000 0.976 22 E CB 0.000 29.491 29.700 -0.348 0.000 0.812 23 P HA 0.328 nan 4.420 nan 0.000 0.272 23 P C -0.330 176.697 177.300 -0.455 0.000 1.254 23 P CA -0.341 62.413 63.100 -0.578 0.000 0.795 23 P CB 0.719 31.914 31.700 -0.842 0.000 1.022 24 E N -0.216 119.858 120.200 -0.209 0.000 2.338 24 E HA 0.234 4.584 4.350 0.000 0.000 0.272 24 E C -0.785 175.913 176.600 0.163 0.000 1.029 24 E CA -0.624 55.762 56.400 -0.024 0.000 0.872 24 E CB 0.735 30.434 29.700 -0.001 0.000 1.015 24 E HN 0.113 nan 8.360 nan 0.000 0.417 25 V N 4.600 124.628 119.914 0.190 0.000 2.432 25 V HA 0.069 4.189 4.120 0.000 0.000 0.271 25 V C 1.193 177.369 176.094 0.137 0.000 1.046 25 V CA 0.403 62.845 62.300 0.236 0.000 0.945 25 V CB 1.067 32.993 31.823 0.172 0.000 0.992 25 V HN 0.965 nan 8.190 nan 0.000 0.471 26 T N 1.087 115.721 114.554 0.132 0.000 2.985 26 T HA 0.605 4.955 4.350 0.000 0.000 0.254 26 T C 0.319 175.060 174.700 0.068 0.000 1.021 26 T CA 0.480 62.633 62.100 0.089 0.000 0.957 26 T CB 0.563 69.486 68.868 0.092 0.000 1.047 26 T HN 0.945 nan 8.240 nan 0.000 0.511 27 A N 0.655 123.514 122.820 0.066 0.000 2.594 27 A HA 0.739 5.059 4.320 0.000 0.000 0.295 27 A C -1.617 175.992 177.584 0.041 0.000 1.071 27 A CA -1.086 50.982 52.037 0.051 0.000 0.685 27 A CB 1.494 20.527 19.000 0.055 0.000 1.285 27 A HN 0.252 nan 8.150 nan 0.000 0.405 28 K N 0.546 120.970 120.400 0.040 0.000 2.324 28 K HA 0.690 5.010 4.320 0.000 0.000 0.253 28 K C -0.710 175.921 176.600 0.052 0.000 0.932 28 K CA -0.717 55.592 56.287 0.036 0.000 0.799 28 K CB 2.378 34.901 32.500 0.037 0.000 1.154 28 K HN 0.885 nan 8.250 nan 0.000 0.425 29 V N -0.708 119.227 119.914 0.034 0.000 3.141 29 V HA 0.741 4.861 4.120 0.000 0.000 0.312 29 V C -1.277 174.814 176.094 -0.006 0.000 1.157 29 V CA -0.929 61.377 62.300 0.009 0.000 1.041 29 V CB 1.326 33.117 31.823 -0.054 0.000 1.071 29 V HN 0.882 nan 8.190 nan 0.000 0.441 30 Y N -0.661 119.522 120.300 -0.196 0.000 2.655 30 Y HA 0.909 5.460 4.550 0.001 0.000 0.336 30 Y C -2.172 173.632 175.900 -0.160 0.000 1.154 30 Y CA -1.777 56.214 58.100 -0.182 0.000 1.055 30 Y CB 1.927 40.368 38.460 -0.032 0.000 1.295 30 Y HN 0.554 nan 8.280 nan 0.000 0.465 31 F N 1.286 121.297 119.950 0.101 0.000 2.561 31 F HA 0.410 4.937 4.527 0.000 0.000 0.313 31 F C -1.075 174.877 175.800 0.254 0.000 1.126 31 F CA -1.469 56.564 58.000 0.055 0.000 0.918 31 F CB 1.936 41.025 39.000 0.148 0.000 1.199 31 F HN 0.486 nan 8.300 nan 0.000 0.444 32 D N 2.651 123.314 120.400 0.439 0.000 2.233 32 D HA 0.532 5.173 4.640 0.000 0.000 0.240 32 D C -0.582 175.870 176.300 0.253 0.000 1.074 32 D CA 0.008 54.212 54.000 0.340 0.000 0.838 32 D CB 2.256 43.244 40.800 0.314 0.000 1.124 32 D HN 0.112 nan 8.370 nan 0.000 0.475 33 V N 3.317 123.364 119.914 0.222 0.000 2.628 33 V HA 0.558 4.679 4.120 0.000 0.000 0.306 33 V C 0.205 176.381 176.094 0.137 0.000 1.045 33 V CA -0.647 61.767 62.300 0.190 0.000 0.905 33 V CB 1.909 33.863 31.823 0.218 0.000 0.997 33 V HN 0.438 nan 8.190 nan 0.000 0.436 34 M N 4.488 124.161 119.600 0.121 0.000 2.550 34 M HA 0.621 5.101 4.480 0.000 0.000 0.292 34 M C -1.490 174.862 176.300 0.087 0.000 1.221 34 M CA -0.432 54.923 55.300 0.092 0.000 0.873 34 M CB 2.922 35.570 32.600 0.080 0.000 1.727 34 M HN 0.417 nan 8.290 nan 0.000 0.459 35 I N 1.960 122.571 120.570 0.068 0.000 2.466 35 I HA 0.182 4.352 4.170 0.000 0.000 0.279 35 I C -0.700 175.446 176.117 0.048 0.000 1.033 35 I CA -0.500 60.836 61.300 0.060 0.000 1.123 35 I CB 1.440 39.471 38.000 0.052 0.000 1.237 35 I HN 0.772 nan 8.210 nan 0.000 0.460 36 D N 5.732 126.159 120.400 0.045 0.000 3.163 36 D HA -0.294 4.346 4.640 0.000 0.000 0.207 36 D C 1.020 177.339 176.300 0.032 0.000 1.209 36 D CA 1.503 55.524 54.000 0.035 0.000 0.905 36 D CB 0.006 40.824 40.800 0.029 0.000 0.832 36 D HN 0.999 nan 8.370 nan 0.000 0.387 37 S N 0.209 115.929 115.700 0.034 0.000 2.608 37 S HA -0.384 4.086 4.470 0.000 0.000 0.256 37 S C 0.219 174.839 174.600 0.033 0.000 1.270 37 S CA 1.433 59.651 58.200 0.031 0.000 1.465 37 S CB -1.327 61.888 63.200 0.025 0.000 1.833 37 S HN 0.670 nan 8.310 nan 0.000 0.641 38 E N 4.278 124.500 120.200 0.036 0.000 2.081 38 E HA 0.532 4.882 4.350 0.000 0.000 0.281 38 E C -2.425 174.202 176.600 0.046 0.000 0.986 38 E CA -2.235 54.187 56.400 0.037 0.000 0.796 38 E CB 1.242 30.962 29.700 0.033 0.000 1.085 38 E HN 0.479 nan 8.360 nan 0.000 0.398 39 P HA 0.042 nan 4.420 nan 0.000 0.282 39 P C -0.179 177.154 177.300 0.056 0.000 1.262 39 P CA -0.227 62.907 63.100 0.057 0.000 0.773 39 P CB 1.333 33.064 31.700 0.053 0.000 0.879 40 L N 2.639 123.902 121.223 0.068 0.000 2.463 40 L HA 0.380 4.721 4.340 0.000 0.000 0.219 40 L C 1.457 178.368 176.870 0.067 0.000 1.088 40 L CA 1.446 56.322 54.840 0.061 0.000 0.849 40 L CB -0.845 41.251 42.059 0.062 0.000 1.012 40 L HN 0.821 nan 8.230 nan 0.000 0.468 41 G N -0.414 108.437 108.800 0.085 0.000 2.373 41 G HA2 -0.075 3.885 3.960 0.000 0.000 0.634 41 G HA3 -0.075 3.885 3.960 0.000 0.000 0.634 41 G C -0.894 174.084 174.900 0.129 0.000 1.267 41 G CA -0.660 44.493 45.100 0.088 0.000 1.008 41 G HN 0.130 nan 8.290 nan 0.000 0.497 42 R N -0.477 120.097 120.500 0.124 0.000 2.460 42 R HA 0.725 5.065 4.340 0.000 0.000 0.303 42 R C -0.359 176.042 176.300 0.168 0.000 0.968 42 R CA -0.865 55.340 56.100 0.176 0.000 0.889 42 R CB 0.736 31.109 30.300 0.122 0.000 1.123 42 R HN 0.481 nan 8.270 nan 0.000 0.455 43 I N 3.656 124.365 120.570 0.233 0.000 2.339 43 I HA 0.220 4.390 4.170 0.000 0.000 0.290 43 I C -0.335 175.869 176.117 0.145 0.000 0.994 43 I CA -0.553 60.859 61.300 0.187 0.000 1.191 43 I CB 2.114 40.274 38.000 0.267 0.000 1.343 43 I HN 0.586 nan 8.210 nan 0.000 0.458 44 T N 7.334 121.941 114.554 0.089 0.000 2.767 44 T HA 0.596 4.947 4.350 0.000 0.000 0.284 44 T C -0.115 174.589 174.700 0.007 0.000 0.973 44 T CA -0.255 61.881 62.100 0.059 0.000 0.996 44 T CB 0.965 69.862 68.868 0.049 0.000 0.927 44 T HN 0.265 nan 8.240 nan 0.000 0.456 45 I N 2.174 122.720 120.570 -0.041 0.000 2.433 45 I HA 0.558 4.729 4.170 0.000 0.000 0.292 45 I C 0.741 176.806 176.117 -0.086 0.000 1.001 45 I CA -0.806 60.436 61.300 -0.096 0.000 1.119 45 I CB 1.891 39.788 38.000 -0.172 0.000 1.289 45 I HN 0.689 nan 8.210 nan 0.000 0.438 46 G N 6.607 115.339 108.800 -0.115 0.000 2.356 46 G HA2 0.702 4.662 3.960 0.000 0.000 0.322 46 G HA3 0.702 4.662 3.960 0.000 0.000 0.322 46 G C -0.811 173.941 174.900 -0.245 0.000 1.125 46 G CA -0.489 44.559 45.100 -0.088 0.000 0.885 46 G HN 0.406 nan 8.290 nan 0.000 0.467 47 L N 1.163 122.299 121.223 -0.145 0.000 2.334 47 L HA 0.445 4.785 4.340 0.000 0.000 0.275 47 L C -0.343 176.520 176.870 -0.011 0.000 1.036 47 L CA -0.782 53.941 54.840 -0.196 0.000 0.807 47 L CB 1.955 44.016 42.059 0.003 0.000 1.231 47 L HN 0.505 nan 8.230 nan 0.000 0.438 48 F N 1.173 121.169 119.950 0.077 0.000 2.573 48 F HA 0.171 4.698 4.527 0.000 0.000 0.349 48 F C 1.598 177.448 175.800 0.084 0.000 1.213 48 F CA -0.696 57.346 58.000 0.070 0.000 1.300 48 F CB 0.488 39.530 39.000 0.070 0.000 1.661 48 F HN 0.762 nan 8.300 nan 0.000 0.616 49 G N 1.455 110.391 108.800 0.226 0.000 2.450 49 G HA2 -0.230 3.730 3.960 0.000 0.000 0.220 49 G HA3 -0.230 3.730 3.960 0.000 0.000 0.220 49 G C 1.672 176.650 174.900 0.130 0.000 1.130 49 G CA 0.501 45.693 45.100 0.152 0.000 0.760 49 G HN 0.410 nan 8.290 nan 0.000 0.557 50 K N 0.050 120.525 120.400 0.125 0.000 2.167 50 K HA 0.009 4.329 4.320 0.000 0.000 0.203 50 K C 1.868 178.520 176.600 0.087 0.000 1.052 50 K CA 1.250 57.588 56.287 0.085 0.000 0.956 50 K CB 0.025 32.559 32.500 0.057 0.000 0.735 50 K HN 0.204 nan 8.250 nan 0.000 0.451 51 D N -0.106 120.367 120.400 0.121 0.000 2.289 51 D HA 0.004 4.645 4.640 0.000 0.000 0.207 51 D C 0.002 176.389 176.300 0.145 0.000 0.966 51 D CA 0.561 54.630 54.000 0.114 0.000 0.868 51 D CB 0.513 41.374 40.800 0.103 0.000 0.943 51 D HN 0.133 nan 8.370 nan 0.000 0.514 52 A N 0.422 123.350 122.820 0.181 0.000 3.300 52 A HA 0.275 4.595 4.320 0.000 0.000 0.300 52 A C -1.926 175.744 177.584 0.144 0.000 1.099 52 A CA -0.895 51.247 52.037 0.175 0.000 0.846 52 A CB 0.634 19.780 19.000 0.242 0.000 1.255 52 A HN -0.146 nan 8.150 nan 0.000 0.519 53 P HA -0.205 nan 4.420 nan 0.000 0.215 53 P C 1.532 178.867 177.300 0.058 0.000 1.157 53 P CA 1.007 64.152 63.100 0.074 0.000 0.868 53 P CB 0.193 31.923 31.700 0.049 0.000 0.788 54 L N -0.836 120.405 121.223 0.030 0.000 2.056 54 L HA -0.100 4.241 4.340 0.000 0.000 0.207 54 L C 2.612 179.481 176.870 -0.002 0.000 1.078 54 L CA 2.128 56.948 54.840 -0.033 0.000 0.749 54 L CB -1.604 40.350 42.059 -0.174 0.000 0.901 54 L HN 0.074 nan 8.230 nan 0.000 0.433 55 T N -1.061 113.546 114.554 0.089 0.000 2.737 55 T HA -0.146 4.205 4.350 0.000 0.000 0.265 55 T C 1.917 176.578 174.700 -0.064 0.000 1.038 55 T CA 1.876 64.029 62.100 0.088 0.000 1.144 55 T CB -0.432 68.510 68.868 0.122 0.000 0.866 55 T HN 0.519 nan 8.240 nan 0.000 0.434 56 T N 0.942 115.517 114.554 0.034 0.000 2.821 56 T HA -0.065 4.285 4.350 0.000 0.000 0.267 56 T C 1.823 176.573 174.700 0.083 0.000 1.046 56 T CA 0.851 63.005 62.100 0.089 0.000 1.139 56 T CB -0.253 68.698 68.868 0.139 0.000 0.871 56 T HN 0.132 nan 8.240 nan 0.000 0.454 57 E N 1.489 121.719 120.200 0.050 0.000 2.106 57 E HA -0.092 4.259 4.350 0.000 0.000 0.192 57 E C 2.194 178.754 176.600 -0.067 0.000 0.984 57 E CA 1.086 57.498 56.400 0.021 0.000 0.806 57 E CB -0.530 29.202 29.700 0.053 0.000 0.750 57 E HN 0.638 nan 8.360 nan 0.000 0.458 58 N N 0.101 118.720 118.700 -0.135 0.000 2.084 58 N HA -0.173 4.568 4.740 0.000 0.000 0.190 58 N C 1.695 177.142 175.510 -0.105 0.000 1.030 58 N CA 1.080 53.961 53.050 -0.283 0.000 0.849 58 N CB -0.394 37.887 38.487 -0.344 0.000 1.012 58 N HN 0.050 nan 8.380 nan 0.000 0.423 59 F N 1.330 121.192 119.950 -0.146 0.000 2.102 59 F HA 0.024 4.551 4.527 0.000 0.000 0.298 59 F C 2.592 178.383 175.800 -0.015 0.000 1.105 59 F CA 1.237 59.220 58.000 -0.029 0.000 1.239 59 F CB -0.326 38.641 39.000 -0.056 0.000 0.991 59 F HN 0.007 nan 8.300 nan 0.000 0.474 60 R N 0.137 120.706 120.500 0.115 0.000 2.083 60 R HA -0.215 4.125 4.340 0.000 0.000 0.237 60 R C 2.195 178.430 176.300 -0.108 0.000 1.137 60 R CA 2.189 58.299 56.100 0.016 0.000 0.951 60 R CB -0.425 29.899 30.300 0.041 0.000 0.851 60 R HN 0.415 nan 8.270 nan 0.000 0.434 61 Q N -0.114 119.608 119.800 -0.131 0.000 2.297 61 Q HA -0.049 4.292 4.340 0.000 0.000 0.204 61 Q C 2.049 177.880 176.000 -0.281 0.000 0.962 61 Q CA 0.763 56.470 55.803 -0.160 0.000 0.879 61 Q CB 0.172 28.867 28.738 -0.072 0.000 0.947 61 Q HN 0.397 nan 8.270 nan 0.000 0.462 62 L N -0.906 120.081 121.223 -0.394 0.000 2.240 62 L HA -0.116 4.225 4.340 0.000 0.000 0.211 62 L C 2.124 178.649 176.870 -0.574 0.000 1.106 62 L CA 0.257 54.714 54.840 -0.638 0.000 0.793 62 L CB -0.113 41.376 42.059 -0.951 0.000 0.927 62 L HN 0.344 nan 8.230 nan 0.000 0.446 63 C N -0.431 118.647 119.300 -0.369 0.000 2.457 63 C HA -0.110 4.351 4.460 0.000 0.000 0.278 63 C C 3.029 177.901 174.990 -0.196 0.000 1.309 63 C CA 1.472 60.369 59.018 -0.202 0.000 1.735 63 C CB -0.675 26.926 27.740 -0.231 0.000 1.992 63 C HN 0.644 nan 8.230 nan 0.000 0.493 64 T N -2.384 112.051 114.554 -0.199 0.000 2.985 64 T HA 0.211 4.561 4.350 0.000 0.000 0.266 64 T C 1.568 176.149 174.700 -0.198 0.000 1.076 64 T CA 1.437 63.440 62.100 -0.163 0.000 1.135 64 T CB -0.382 68.403 68.868 -0.138 0.000 0.890 64 T HN 0.974 nan 8.240 nan 0.000 0.480 65 G N 1.446 110.078 108.800 -0.278 0.000 2.160 65 G HA2 -0.271 3.689 3.960 0.000 0.000 0.244 65 G HA3 -0.271 3.689 3.960 0.000 0.000 0.244 65 G C 0.444 175.150 174.900 -0.325 0.000 1.022 65 G CA 0.451 45.352 45.100 -0.331 0.000 0.741 65 G HN 0.578 nan 8.290 nan 0.000 0.508 66 E N -0.686 119.317 120.200 -0.328 0.000 2.118 66 E HA -0.144 4.206 4.350 0.000 0.000 0.195 66 E C 1.694 177.985 176.600 -0.516 0.000 0.992 66 E CA 1.207 57.371 56.400 -0.393 0.000 0.804 66 E CB -0.134 29.293 29.700 -0.455 0.000 0.741 66 E HN 0.796 nan 8.360 nan 0.000 0.458 67 H N -1.467 117.298 119.070 -0.508 0.000 2.539 67 H HA 0.148 4.704 4.556 0.000 0.000 0.267 67 H C 1.314 176.367 175.328 -0.458 0.000 0.982 67 H CA 0.743 56.475 56.048 -0.526 0.000 1.146 67 H CB 1.055 30.352 29.762 -0.775 0.000 1.382 67 H HN 0.383 nan 8.280 nan 0.000 0.577 68 G N 0.976 109.574 108.800 -0.336 0.000 2.195 68 G HA2 -0.228 3.732 3.960 0.000 0.000 0.224 68 G HA3 -0.228 3.732 3.960 0.000 0.000 0.224 68 G C -0.001 174.864 174.900 -0.058 0.000 0.990 68 G CA 0.168 45.196 45.100 -0.120 0.000 0.639 68 G HN 0.424 nan 8.290 nan 0.000 0.514 69 F N -1.405 118.422 119.950 -0.206 0.000 2.643 69 F HA 0.902 5.430 4.527 0.001 0.000 0.314 69 F C 0.434 175.854 175.800 -0.633 0.000 1.096 69 F CA -0.686 57.075 58.000 -0.398 0.000 0.953 69 F CB 1.298 40.069 39.000 -0.381 0.000 1.345 69 F HN 0.997 nan 8.300 nan 0.000 0.468 70 G N -0.006 108.306 108.800 -0.814 0.000 2.325 70 G HA2 0.132 4.092 3.960 0.000 0.000 0.295 70 G HA3 0.132 4.092 3.960 0.000 0.000 0.295 70 G C -1.119 173.358 174.900 -0.705 0.000 1.274 70 G CA -0.722 43.827 45.100 -0.919 0.000 0.857 70 G HN 0.750 nan 8.290 nan 0.000 0.499 71 Y N 0.531 120.665 120.300 -0.276 0.000 2.457 71 Y HA 0.153 4.703 4.550 0.000 0.000 0.292 71 Y C 1.976 177.791 175.900 -0.142 0.000 1.125 71 Y CA 0.855 58.871 58.100 -0.140 0.000 1.254 71 Y CB 0.284 38.681 38.460 -0.105 0.000 1.012 71 Y HN 0.291 nan 8.280 nan 0.000 0.555 72 K N 1.798 122.195 120.400 -0.006 0.000 2.491 72 K HA -0.167 4.153 4.320 0.000 0.000 0.279 72 K C -0.304 176.310 176.600 0.025 0.000 1.026 72 K CA 0.737 57.023 56.287 -0.002 0.000 1.070 72 K CB 0.084 32.568 32.500 -0.027 0.000 0.887 72 K HN 0.286 nan 8.250 nan 0.000 0.481 73 D N 1.094 121.521 120.400 0.045 0.000 3.090 73 D HA -0.160 4.480 4.640 0.000 0.000 0.215 73 D C -0.320 176.079 176.300 0.165 0.000 1.140 73 D CA 1.557 55.610 54.000 0.089 0.000 0.937 73 D CB -1.382 39.473 40.800 0.091 0.000 1.108 73 D HN 0.645 nan 8.370 nan 0.000 0.420 74 S N -0.499 115.263 115.700 0.104 0.000 2.758 74 S HA 0.822 5.292 4.470 0.000 0.000 0.292 74 S C 0.508 175.116 174.600 0.014 0.000 1.131 74 S CA -0.837 57.435 58.200 0.119 0.000 0.997 74 S CB 2.594 65.814 63.200 0.034 0.000 1.111 74 S HN 0.409 nan 8.310 nan 0.000 0.552 75 I N -3.499 117.065 120.570 -0.010 0.000 3.145 75 I HA 0.672 4.842 4.170 0.000 0.000 0.313 75 I C -1.519 174.454 176.117 -0.239 0.000 1.122 75 I CA -1.535 59.735 61.300 -0.050 0.000 0.987 75 I CB 1.436 39.528 38.000 0.152 0.000 1.236 75 I HN 0.490 nan 8.210 nan 0.000 0.453 76 F N 3.171 123.110 119.950 -0.019 0.000 2.377 76 F HA 0.293 4.820 4.527 0.000 0.000 0.360 76 F C 1.681 177.439 175.800 -0.071 0.000 1.147 76 F CA -0.325 57.608 58.000 -0.112 0.000 1.170 76 F CB 0.128 39.056 39.000 -0.120 0.000 1.339 76 F HN 0.508 nan 8.300 nan 0.000 0.552 77 H N 1.511 120.602 119.070 0.035 0.000 2.529 77 H HA 0.152 4.708 4.556 0.000 0.000 0.277 77 H C 0.419 175.780 175.328 0.055 0.000 0.999 77 H CA 0.213 56.289 56.048 0.047 0.000 1.256 77 H CB 0.309 30.076 29.762 0.008 0.000 1.402 77 H HN 0.450 nan 8.280 nan 0.000 0.566 78 R N 0.586 120.870 120.500 -0.360 0.000 2.574 78 R HA 0.504 4.844 4.340 0.000 0.000 0.288 78 R C -2.050 174.164 176.300 -0.144 0.000 1.004 78 R CA -0.611 55.371 56.100 -0.197 0.000 0.895 78 R CB 2.377 32.527 30.300 -0.250 0.000 1.191 78 R HN 0.018 nan 8.270 nan 0.000 0.444 79 V N 6.580 126.452 119.914 -0.070 0.000 2.482 79 V HA 0.471 4.592 4.120 0.000 0.000 0.295 79 V C -0.670 175.403 176.094 -0.036 0.000 1.026 79 V CA -0.540 61.716 62.300 -0.073 0.000 0.856 79 V CB 1.830 33.623 31.823 -0.050 0.000 1.001 79 V HN 0.685 nan 8.190 nan 0.000 0.424 80 I N 4.353 124.895 120.570 -0.047 0.000 2.420 80 I HA 0.453 4.623 4.170 0.000 0.000 0.282 80 I C 0.734 176.897 176.117 0.076 0.000 1.019 80 I CA -0.426 60.905 61.300 0.051 0.000 1.130 80 I CB 1.616 39.717 38.000 0.168 0.000 1.262 80 I HN 0.758 nan 8.210 nan 0.000 0.454 81 Q N 4.841 124.676 119.800 0.058 0.000 2.310 81 Q HA 0.008 4.348 4.340 0.000 0.000 0.315 81 Q C 0.833 176.892 176.000 0.098 0.000 1.081 81 Q CA 0.351 56.186 55.803 0.053 0.000 0.981 81 Q CB -0.178 28.580 28.738 0.034 0.000 1.184 81 Q HN 0.789 nan 8.270 nan 0.000 0.389 82 N N -0.365 118.389 118.700 0.090 0.000 2.776 82 N HA -0.169 4.571 4.740 0.000 0.000 0.250 82 N C -0.199 175.447 175.510 0.227 0.000 1.112 82 N CA 1.525 54.645 53.050 0.117 0.000 0.733 82 N CB -1.279 37.260 38.487 0.086 0.000 1.097 82 N HN 0.825 nan 8.380 nan 0.000 0.558 83 F N -0.328 119.627 119.950 0.009 0.000 1.793 83 F HA 0.438 4.965 4.527 0.000 0.000 0.236 83 F C -0.224 175.533 175.800 -0.072 0.000 1.208 83 F CA 1.340 59.346 58.000 0.011 0.000 1.311 83 F CB 0.004 39.040 39.000 0.061 0.000 1.820 83 F HN -0.004 nan 8.300 nan 0.000 0.373 84 M N 1.490 120.913 119.600 -0.296 0.000 3.069 84 M HA 0.474 4.954 4.480 0.000 0.000 0.274 84 M C -1.923 174.183 176.300 -0.324 0.000 1.146 84 M CA -0.837 54.207 55.300 -0.426 0.000 0.807 84 M CB 2.009 34.113 32.600 -0.826 0.000 1.621 84 M HN 0.211 nan 8.290 nan 0.000 0.521 85 I N -1.202 119.232 120.570 -0.228 0.000 2.569 85 I HA 0.839 5.009 4.170 0.000 0.000 0.296 85 I C -1.363 174.706 176.117 -0.080 0.000 1.028 85 I CA -0.603 60.587 61.300 -0.184 0.000 1.082 85 I CB 2.116 39.938 38.000 -0.296 0.000 1.264 85 I HN 0.961 nan 8.210 nan 0.000 0.429 86 Q N 3.551 123.293 119.800 -0.097 0.000 2.375 86 Q HA 0.773 5.113 4.340 0.000 0.000 0.271 86 Q C -1.064 174.721 176.000 -0.359 0.000 1.074 86 Q CA -0.653 55.032 55.803 -0.198 0.000 0.808 86 Q CB 2.617 31.224 28.738 -0.218 0.000 1.327 86 Q HN 1.091 nan 8.270 nan 0.000 0.441 87 G N -0.267 108.124 108.800 -0.682 0.000 2.911 87 G HA2 0.608 4.568 3.960 0.000 0.000 0.299 87 G HA3 0.608 4.568 3.960 0.000 0.000 0.299 87 G C 0.164 174.636 174.900 -0.713 0.000 1.283 87 G CA -0.140 44.511 45.100 -0.748 0.000 0.805 87 G HN 1.172 nan 8.290 nan 0.000 0.548 88 G N -0.745 107.824 108.800 -0.384 0.000 2.194 88 G HA2 -0.207 3.753 3.960 0.000 0.000 0.236 88 G HA3 -0.207 3.753 3.960 0.000 0.000 0.236 88 G C 0.195 175.093 174.900 -0.002 0.000 0.987 88 G CA 0.724 45.910 45.100 0.144 0.000 0.635 88 G HN 0.954 nan 8.290 nan 0.000 0.520 89 D N 1.080 121.335 120.400 -0.243 0.000 2.522 89 D HA 0.436 5.077 4.640 0.000 0.000 0.218 89 D C 1.430 177.317 176.300 -0.690 0.000 1.149 89 D CA -0.977 52.718 54.000 -0.509 0.000 0.981 89 D CB -0.810 39.648 40.800 -0.570 0.000 1.041 89 D HN 0.342 nan 8.370 nan 0.000 0.518 90 F N 0.720 120.419 119.950 -0.419 0.000 2.804 90 F HA 0.168 4.695 4.527 0.001 0.000 0.303 90 F C 1.608 177.088 175.800 -0.534 0.000 1.154 90 F CA 0.192 57.836 58.000 -0.593 0.000 1.401 90 F CB -0.661 38.208 39.000 -0.219 0.000 1.106 90 F HN 0.127 nan 8.300 nan 0.000 0.568 91 T N -3.638 110.605 114.554 -0.518 0.000 3.056 91 T HA 0.158 4.509 4.350 0.000 0.000 0.241 91 T C 1.336 176.001 174.700 -0.058 0.000 1.006 91 T CA 0.418 62.409 62.100 -0.181 0.000 1.115 91 T CB -0.419 68.313 68.868 -0.227 0.000 0.939 91 T HN 0.362 nan 8.240 nan 0.000 0.462 92 N N -0.099 118.493 118.700 -0.180 0.000 2.227 92 N HA 0.231 4.971 4.740 0.000 0.000 0.196 92 N C -0.482 175.117 175.510 0.149 0.000 1.142 92 N CA 0.023 53.083 53.050 0.016 0.000 0.887 92 N CB 0.549 38.987 38.487 -0.080 0.000 1.022 92 N HN 0.228 nan 8.380 nan 0.000 0.500 93 F N 1.313 121.175 119.950 -0.147 0.000 3.069 93 F HA -0.234 4.293 4.527 0.000 0.000 0.285 93 F C 0.569 176.267 175.800 -0.170 0.000 0.827 93 F CA 1.063 58.985 58.000 -0.130 0.000 1.108 93 F CB -1.836 37.136 39.000 -0.046 0.000 1.252 93 F HN 0.268 nan 8.300 nan 0.000 0.483 94 D N -1.987 118.305 120.400 -0.178 0.000 2.516 94 D HA 0.405 5.045 4.640 0.000 0.000 0.241 94 D C 1.546 177.642 176.300 -0.339 0.000 1.246 94 D CA 0.726 54.625 54.000 -0.168 0.000 0.808 94 D CB 0.252 41.022 40.800 -0.050 0.000 1.147 94 D HN 0.479 nan 8.370 nan 0.000 0.527 95 G N 0.351 108.762 108.800 -0.648 0.000 2.179 95 G HA2 -0.305 3.655 3.960 0.000 0.000 0.220 95 G HA3 -0.305 3.655 3.960 0.000 0.000 0.220 95 G C 1.092 175.859 174.900 -0.223 0.000 0.990 95 G CA 0.724 45.532 45.100 -0.487 0.000 0.646 95 G HN 0.676 nan 8.290 nan 0.000 0.517 96 T N -1.860 112.569 114.554 -0.208 0.000 3.044 96 T HA 0.564 4.914 4.350 0.000 0.000 0.250 96 T C 1.431 176.035 174.700 -0.161 0.000 1.081 96 T CA 1.271 63.288 62.100 -0.140 0.000 1.040 96 T CB 0.931 69.738 68.868 -0.102 0.000 0.962 96 T HN 1.317 nan 8.240 nan 0.000 0.506 97 G N -0.099 108.562 108.800 -0.232 0.000 3.122 97 G HA2 0.660 4.620 3.960 0.000 0.000 0.180 97 G HA3 0.660 4.620 3.960 0.000 0.000 0.180 97 G C 0.212 174.903 174.900 -0.348 0.000 1.279 97 G CA -0.476 44.465 45.100 -0.264 0.000 0.987 97 G HN 1.128 nan 8.290 nan 0.000 0.589 98 G N -1.186 107.311 108.800 -0.505 0.000 2.662 98 G HA2 0.450 4.410 3.960 0.000 0.000 0.686 98 G HA3 0.450 4.410 3.960 0.000 0.000 0.686 98 G C -0.667 173.972 174.900 -0.435 0.000 1.271 98 G CA 0.084 44.744 45.100 -0.733 0.000 0.816 98 G HN 1.430 nan 8.290 nan 0.000 0.608 99 K N -1.237 118.957 120.400 -0.343 0.000 2.562 99 K HA 0.760 5.080 4.320 0.000 0.000 0.267 99 K C 0.115 176.776 176.600 0.101 0.000 0.938 99 K CA -0.262 55.971 56.287 -0.091 0.000 0.840 99 K CB 1.520 33.930 32.500 -0.150 0.000 1.390 99 K HN 1.634 nan 8.250 nan 0.000 0.428 100 S N 1.323 117.107 115.700 0.139 0.000 2.686 100 S HA 0.269 4.739 4.470 0.000 0.000 0.270 100 S C 1.452 176.044 174.600 -0.013 0.000 1.194 100 S CA -0.604 57.678 58.200 0.136 0.000 0.990 100 S CB 0.143 63.533 63.200 0.318 0.000 1.029 100 S HN 0.801 nan 8.310 nan 0.000 0.560 101 I N -2.282 118.074 120.570 -0.356 0.000 3.111 101 I HA 0.114 4.284 4.170 0.000 0.000 0.272 101 I C 0.793 176.623 176.117 -0.480 0.000 1.268 101 I CA 0.568 61.544 61.300 -0.541 0.000 1.467 101 I CB -0.500 36.930 38.000 -0.950 0.000 1.087 101 I HN 0.563 nan 8.210 nan 0.000 0.467 102 Y N 2.234 122.472 120.300 -0.104 0.000 2.462 102 Y HA 0.572 5.122 4.550 0.001 0.000 0.261 102 Y C 1.478 177.378 175.900 0.000 0.000 1.146 102 Y CA -0.035 58.023 58.100 -0.069 0.000 1.283 102 Y CB -0.005 38.395 38.460 -0.099 0.000 1.090 102 Y HN 0.384 nan 8.280 nan 0.000 0.526 103 G N -0.035 108.837 108.800 0.120 0.000 2.240 103 G HA2 -0.170 3.790 3.960 0.000 0.000 0.199 103 G HA3 -0.170 3.790 3.960 0.000 0.000 0.199 103 G C 0.339 175.288 174.900 0.082 0.000 1.342 103 G CA -0.044 45.108 45.100 0.086 0.000 1.145 103 G HN 0.090 nan 8.290 nan 0.000 0.477 104 E N -0.081 120.160 120.200 0.067 0.000 2.122 104 E HA 0.140 4.490 4.350 0.000 0.000 0.190 104 E C 0.087 176.736 176.600 0.082 0.000 0.977 104 E CA 0.847 57.272 56.400 0.041 0.000 0.820 104 E CB -0.009 29.694 29.700 0.006 0.000 0.770 104 E HN 0.243 nan 8.360 nan 0.000 0.462 105 K N -0.068 120.410 120.400 0.130 0.000 2.527 105 K HA 0.278 4.599 4.320 0.000 0.000 0.260 105 K C -0.974 175.772 176.600 0.243 0.000 0.937 105 K CA -0.678 55.679 56.287 0.118 0.000 0.826 105 K CB 1.544 34.050 32.500 0.009 0.000 1.359 105 K HN 0.055 nan 8.250 nan 0.000 0.434 106 F N -1.132 118.857 119.950 0.064 0.000 2.613 106 F HA 0.818 5.345 4.527 0.000 0.000 0.314 106 F C -0.104 175.704 175.800 0.012 0.000 1.075 106 F CA -1.483 56.538 58.000 0.036 0.000 0.945 106 F CB 0.870 39.909 39.000 0.065 0.000 1.310 106 F HN 0.519 nan 8.300 nan 0.000 0.467 107 A N 0.688 123.585 122.820 0.127 0.000 2.386 107 A HA 0.298 4.618 4.320 0.000 0.000 0.246 107 A C -0.379 177.216 177.584 0.019 0.000 1.089 107 A CA -0.421 51.633 52.037 0.028 0.000 0.790 107 A CB -0.130 18.896 19.000 0.045 0.000 1.042 107 A HN 0.751 nan 8.150 nan 0.000 0.497 108 D N 0.923 121.316 120.400 -0.011 0.000 2.343 108 D HA 0.146 4.786 4.640 0.000 0.000 0.255 108 D C 0.821 177.156 176.300 0.060 0.000 1.187 108 D CA 0.245 54.251 54.000 0.010 0.000 0.875 108 D CB 1.196 41.994 40.800 -0.004 0.000 1.136 108 D HN 0.645 nan 8.370 nan 0.000 0.469 109 E N 1.316 121.576 120.200 0.099 0.000 2.045 109 E HA -0.071 4.279 4.350 0.000 0.000 0.190 109 E C 0.422 177.073 176.600 0.084 0.000 0.968 109 E CA 0.457 56.917 56.400 0.100 0.000 0.813 109 E CB 0.286 30.065 29.700 0.131 0.000 0.780 109 E HN 0.202 nan 8.360 nan 0.000 0.455 110 N N 0.005 118.764 118.700 0.100 0.000 2.519 110 N HA 0.160 4.900 4.740 0.000 0.000 0.286 110 N C -0.736 174.828 175.510 0.089 0.000 1.079 110 N CA -0.077 53.025 53.050 0.087 0.000 0.878 110 N CB 1.256 39.801 38.487 0.097 0.000 1.375 110 N HN -0.046 nan 8.380 nan 0.000 0.514 111 L N 2.513 123.779 121.223 0.071 0.000 2.728 111 L HA 0.346 4.686 4.340 0.000 0.000 0.238 111 L C 0.933 177.844 176.870 0.069 0.000 1.143 111 L CA 0.121 55.006 54.840 0.074 0.000 0.937 111 L CB -0.015 42.080 42.059 0.061 0.000 1.225 111 L HN 0.548 nan 8.230 nan 0.000 0.507 112 N N -0.904 117.831 118.700 0.059 0.000 2.353 112 N HA 0.042 4.782 4.740 0.000 0.000 0.185 112 N C 0.121 175.660 175.510 0.048 0.000 1.098 112 N CA -0.134 52.946 53.050 0.049 0.000 0.872 112 N CB 0.853 39.361 38.487 0.036 0.000 0.970 112 N HN -0.002 nan 8.380 nan 0.000 0.467 113 V N 3.426 123.371 119.914 0.052 0.000 2.408 113 V HA 0.071 4.191 4.120 0.000 0.000 0.267 113 V C 0.342 176.459 176.094 0.038 0.000 1.047 113 V CA -0.530 61.800 62.300 0.050 0.000 0.937 113 V CB 0.594 32.459 31.823 0.070 0.000 0.999 113 V HN 0.193 nan 8.190 nan 0.000 0.472 114 K N 3.604 124.049 120.400 0.076 0.000 2.126 114 K HA 0.476 4.796 4.320 0.000 0.000 0.257 114 K C -0.437 176.216 176.600 0.088 0.000 1.007 114 K CA -0.749 55.598 56.287 0.101 0.000 0.928 114 K CB 0.877 33.452 32.500 0.125 0.000 1.013 114 K HN 0.622 nan 8.250 nan 0.000 0.473 115 H N 0.191 119.272 119.070 0.018 0.000 2.679 115 H HA 0.316 4.873 4.556 0.000 0.000 0.369 115 H C -0.491 174.828 175.328 -0.016 0.000 1.178 115 H CA 0.337 56.300 56.048 -0.141 0.000 1.419 115 H CB 0.367 30.006 29.762 -0.204 0.000 1.458 115 H HN 0.583 nan 8.280 nan 0.000 0.605 116 F N -2.870 117.136 119.950 0.092 0.000 2.741 116 F HA 0.453 4.980 4.527 0.000 0.000 0.313 116 F C -1.342 174.480 175.800 0.038 0.000 1.153 116 F CA -1.559 56.467 58.000 0.044 0.000 0.931 116 F CB 0.129 39.147 39.000 0.029 0.000 1.335 116 F HN 0.197 nan 8.300 nan 0.000 0.460 117 V N 2.109 122.174 119.914 0.252 0.000 2.493 117 V HA 0.397 4.517 4.120 0.000 0.000 0.292 117 V C 1.011 177.224 176.094 0.198 0.000 1.016 117 V CA 1.470 63.854 62.300 0.141 0.000 1.097 117 V CB 0.046 31.942 31.823 0.122 0.000 0.947 117 V HN 1.525 nan 8.190 nan 0.000 0.479 118 G N 3.832 112.659 108.800 0.046 0.000 2.176 118 G HA2 -0.077 3.884 3.960 0.000 0.000 0.232 118 G HA3 -0.077 3.884 3.960 0.000 0.000 0.232 118 G C 0.343 175.205 174.900 -0.063 0.000 0.986 118 G CA 0.051 45.185 45.100 0.057 0.000 0.643 118 G HN 1.426 nan 8.290 nan 0.000 0.522 119 A N 0.825 123.395 122.820 -0.417 0.000 2.371 119 A HA 0.697 5.017 4.320 0.000 0.000 0.257 119 A C 0.416 177.754 177.584 -0.409 0.000 1.089 119 A CA -0.046 51.550 52.037 -0.735 0.000 0.794 119 A CB 0.481 18.635 19.000 -1.409 0.000 1.029 119 A HN 0.666 nan 8.150 nan 0.000 0.488 120 L N 2.122 123.015 121.223 -0.550 0.000 2.272 120 L HA 0.530 4.870 4.340 0.000 0.000 0.289 120 L C 0.402 176.832 176.870 -0.734 0.000 1.032 120 L CA 0.291 54.719 54.840 -0.686 0.000 0.810 120 L CB 0.968 42.267 42.059 -1.266 0.000 1.205 120 L HN 0.802 nan 8.230 nan 0.000 0.422 121 S N 4.517 120.127 115.700 -0.151 0.000 2.549 121 S HA 0.638 5.108 4.470 0.000 0.000 0.280 121 S C -0.498 174.285 174.600 0.305 0.000 1.109 121 S CA -0.762 57.550 58.200 0.187 0.000 0.905 121 S CB 1.529 65.002 63.200 0.454 0.000 1.081 121 S HN 0.444 nan 8.310 nan 0.000 0.477 122 M N 3.576 123.401 119.600 0.375 0.000 2.162 122 M HA 0.390 4.870 4.480 0.000 0.000 0.356 122 M C 0.575 176.808 176.300 -0.111 0.000 1.303 122 M CA -0.315 55.066 55.300 0.134 0.000 1.116 122 M CB 0.263 32.932 32.600 0.115 0.000 1.632 122 M HN 0.813 nan 8.290 nan 0.000 0.469 123 A N 4.843 127.371 122.820 -0.486 0.000 2.332 123 A HA 0.598 4.919 4.320 0.000 0.000 0.258 123 A C 0.215 177.822 177.584 0.038 0.000 1.087 123 A CA -0.267 51.557 52.037 -0.354 0.000 0.802 123 A CB 0.226 18.993 19.000 -0.389 0.000 1.042 123 A HN 0.973 nan 8.150 nan 0.000 0.489 124 N N -2.141 116.673 118.700 0.190 0.000 3.179 124 N HA 0.569 5.309 4.740 0.000 0.000 0.250 124 N C -0.903 174.661 175.510 0.090 0.000 1.507 124 N CA -0.066 53.024 53.050 0.066 0.000 0.883 124 N CB 1.149 39.625 38.487 -0.018 0.000 1.435 124 N HN 0.811 nan 8.380 nan 0.000 0.532 125 A N -0.692 122.142 122.820 0.024 0.000 2.956 125 A HA 0.816 5.136 4.320 0.000 0.000 0.294 125 A C 0.651 178.238 177.584 0.005 0.000 0.993 125 A CA 0.183 52.238 52.037 0.029 0.000 1.032 125 A CB -1.245 17.762 19.000 0.012 0.000 1.129 125 A HN 1.750 nan 8.150 nan 0.000 0.505 126 G N 0.428 109.222 108.800 -0.010 0.000 2.434 126 G HA2 0.085 4.045 3.960 0.000 0.000 0.671 126 G HA3 0.085 4.045 3.960 0.000 0.000 0.671 126 G C -3.352 171.516 174.900 -0.054 0.000 1.280 126 G CA -0.490 44.594 45.100 -0.026 0.000 0.975 126 G HN 0.315 nan 8.290 nan 0.000 0.510 127 P HA 0.184 nan 4.420 nan 0.000 0.268 127 P C -0.020 177.247 177.300 -0.055 0.000 1.205 127 P CA 0.378 63.448 63.100 -0.050 0.000 0.771 127 P CB 0.229 31.912 31.700 -0.029 0.000 0.858 128 N N 0.461 119.118 118.700 -0.072 0.000 2.714 128 N HA -0.139 4.601 4.740 0.000 0.000 0.253 128 N C 0.151 175.598 175.510 -0.106 0.000 1.024 128 N CA 1.535 54.534 53.050 -0.084 0.000 0.726 128 N CB -2.215 36.248 38.487 -0.039 0.000 0.908 128 N HN 0.671 nan 8.380 nan 0.000 0.542 129 T N -4.193 110.275 114.554 -0.144 0.000 3.442 129 T HA 0.149 4.499 4.350 0.000 0.000 0.295 129 T C 0.131 174.708 174.700 -0.205 0.000 1.007 129 T CA -0.657 61.364 62.100 -0.132 0.000 0.962 129 T CB 0.367 69.190 68.868 -0.075 0.000 1.187 129 T HN 0.053 nan 8.240 nan 0.000 0.490 130 N N 1.355 119.809 118.700 -0.411 0.000 2.492 130 N HA 0.418 5.158 4.740 0.000 0.000 0.262 130 N C 0.761 176.008 175.510 -0.438 0.000 1.202 130 N CA 0.478 53.179 53.050 -0.582 0.000 0.926 130 N CB 1.686 39.441 38.487 -1.221 0.000 1.078 130 N HN 0.577 nan 8.380 nan 0.000 0.454 131 G N 0.304 109.029 108.800 -0.125 0.000 2.665 131 G HA2 0.058 4.019 3.960 0.000 0.000 0.204 131 G HA3 0.058 4.019 3.960 0.000 0.000 0.204 131 G C 0.576 175.601 174.900 0.208 0.000 1.883 131 G CA 0.110 45.252 45.100 0.071 0.000 0.734 131 G HN 0.536 nan 8.290 nan 0.000 0.811 132 S N -0.890 114.895 115.700 0.142 0.000 2.649 132 S HA 0.293 4.763 4.470 0.000 0.000 0.246 132 S C 0.577 175.441 174.600 0.440 0.000 1.057 132 S CA -0.143 58.246 58.200 0.315 0.000 1.051 132 S CB 0.261 63.608 63.200 0.244 0.000 1.018 132 S HN 0.376 nan 8.310 nan 0.000 0.569 133 Q N 1.239 121.150 119.800 0.185 0.000 2.327 133 Q HA 0.557 4.897 4.340 0.000 0.000 0.254 133 Q C -0.871 175.202 176.000 0.122 0.000 0.952 133 Q CA -0.184 55.675 55.803 0.094 0.000 0.884 133 Q CB 0.673 29.387 28.738 -0.040 0.000 1.224 133 Q HN 0.644 nan 8.270 nan 0.000 0.422 134 F N -0.654 119.271 119.950 -0.042 0.000 2.662 134 F HA 0.750 5.277 4.527 0.000 0.000 0.312 134 F C -1.490 174.204 175.800 -0.177 0.000 1.113 134 F CA -1.623 56.292 58.000 -0.141 0.000 0.951 134 F CB 0.991 40.147 39.000 0.259 0.000 1.344 134 F HN 0.348 nan 8.300 nan 0.000 0.462 135 F N 0.127 120.198 119.950 0.202 0.000 2.593 135 F HA 0.802 5.329 4.527 0.000 0.000 0.320 135 F C -0.920 174.946 175.800 0.110 0.000 1.060 135 F CA -1.476 56.529 58.000 0.008 0.000 0.940 135 F CB 1.851 40.741 39.000 -0.183 0.000 1.268 135 F HN 0.366 nan 8.300 nan 0.000 0.475 136 I N 1.754 122.479 120.570 0.258 0.000 2.382 136 I HA 0.282 4.452 4.170 0.000 0.000 0.286 136 I C -0.275 175.831 176.117 -0.017 0.000 1.002 136 I CA -0.687 60.683 61.300 0.116 0.000 1.135 136 I CB 2.108 40.183 38.000 0.124 0.000 1.288 136 I HN 0.774 nan 8.210 nan 0.000 0.448 137 T N 0.641 115.157 114.554 -0.063 0.000 2.897 137 T HA 0.221 4.571 4.350 0.000 0.000 0.294 137 T C 0.861 175.527 174.700 -0.057 0.000 1.004 137 T CA -0.392 61.645 62.100 -0.106 0.000 1.106 137 T CB 1.268 70.066 68.868 -0.118 0.000 0.949 137 T HN 0.748 nan 8.240 nan 0.000 0.520 138 T N -1.323 113.214 114.554 -0.028 0.000 3.040 138 T HA 0.630 4.980 4.350 0.000 0.000 0.266 138 T C 0.385 175.108 174.700 0.037 0.000 1.005 138 T CA -0.052 62.051 62.100 0.004 0.000 0.906 138 T CB 0.064 68.931 68.868 -0.002 0.000 1.082 138 T HN 1.143 nan 8.240 nan 0.000 0.531 139 A N 1.214 124.061 122.820 0.046 0.000 2.581 139 A HA 0.788 5.108 4.320 0.000 0.000 0.290 139 A C -3.236 174.359 177.584 0.018 0.000 1.119 139 A CA -1.720 50.352 52.037 0.058 0.000 0.670 139 A CB 0.328 19.387 19.000 0.099 0.000 1.280 139 A HN 0.089 nan 8.150 nan 0.000 0.425 140 P HA 0.289 nan 4.420 nan 0.000 0.271 140 P C -0.160 177.006 177.300 -0.223 0.000 1.216 140 P CA 0.477 63.552 63.100 -0.042 0.000 0.771 140 P CB 0.646 32.353 31.700 0.011 0.000 0.864 141 T N -0.318 113.980 114.554 -0.426 0.000 3.658 141 T HA 0.265 4.615 4.350 0.000 0.000 0.245 141 T C -1.842 172.278 174.700 -0.966 0.000 1.292 141 T CA -1.765 59.665 62.100 -1.117 0.000 1.598 141 T CB 0.409 68.683 68.868 -0.991 0.000 0.861 141 T HN 0.163 nan 8.240 nan 0.000 0.663 142 P HA -0.108 nan 4.420 nan 0.000 0.219 142 P C 1.187 178.405 177.300 -0.138 0.000 1.146 142 P CA 1.050 64.038 63.100 -0.186 0.000 0.808 142 P CB -0.330 31.374 31.700 0.007 0.000 0.779 143 W N -0.400 120.857 121.300 -0.071 0.000 2.961 143 W HA 0.200 4.861 4.660 0.000 0.000 0.240 143 W C 1.275 177.779 176.519 -0.025 0.000 1.305 143 W CA 0.006 57.317 57.345 -0.056 0.000 1.465 143 W CB -1.405 27.994 29.460 -0.102 0.000 1.135 143 W HN -0.173 nan 8.180 nan 0.000 0.688 144 L N 0.304 121.276 121.223 -0.417 0.000 2.609 144 L HA 0.141 4.481 4.340 0.000 0.000 0.230 144 L C 0.532 177.437 176.870 0.058 0.000 1.087 144 L CA -0.217 54.490 54.840 -0.220 0.000 0.874 144 L CB -0.453 41.143 42.059 -0.772 0.000 1.114 144 L HN -0.267 nan 8.230 nan 0.000 0.488 145 D N 1.138 121.561 120.400 0.039 0.000 2.488 145 D HA 0.183 4.824 4.640 0.000 0.000 0.238 145 D C 1.272 177.678 176.300 0.177 0.000 1.138 145 D CA 1.515 55.647 54.000 0.219 0.000 0.873 145 D CB 1.099 41.986 40.800 0.146 0.000 1.183 145 D HN 0.306 nan 8.370 nan 0.000 0.458 146 G N 2.656 111.564 108.800 0.180 0.000 2.234 146 G HA2 -0.389 3.572 3.960 0.000 0.000 0.260 146 G HA3 -0.389 3.572 3.960 0.000 0.000 0.260 146 G C 1.196 176.156 174.900 0.100 0.000 0.987 146 G CA 0.473 45.645 45.100 0.119 0.000 0.625 146 G HN 0.538 nan 8.290 nan 0.000 0.532 147 R N -0.520 120.057 120.500 0.129 0.000 2.419 147 R HA 0.269 4.609 4.340 0.000 0.000 0.235 147 R C 0.208 176.399 176.300 -0.182 0.000 0.899 147 R CA 0.025 56.118 56.100 -0.011 0.000 1.048 147 R CB 0.471 30.761 30.300 -0.016 0.000 1.182 147 R HN 0.530 nan 8.270 nan 0.000 0.544 148 H N -0.209 119.005 119.070 0.240 0.000 2.679 148 H HA 0.248 4.804 4.556 0.001 0.000 0.360 148 H C -0.848 174.617 175.328 0.229 0.000 1.105 148 H CA -0.834 55.382 56.048 0.281 0.000 1.196 148 H CB 2.457 32.503 29.762 0.472 0.000 1.636 148 H HN -0.218 nan 8.280 nan 0.000 0.531 149 V N 4.094 124.171 119.914 0.273 0.000 2.439 149 V HA 0.004 4.124 4.120 0.000 0.000 0.271 149 V C 0.528 176.785 176.094 0.272 0.000 1.040 149 V CA -0.356 62.079 62.300 0.226 0.000 1.002 149 V CB 0.692 32.635 31.823 0.201 0.000 1.000 149 V HN 0.400 nan 8.190 nan 0.000 0.477 150 V N 7.327 127.312 119.914 0.118 0.000 2.432 150 V HA 0.244 4.364 4.120 0.000 0.000 0.271 150 V C 0.495 176.697 176.094 0.181 0.000 1.046 150 V CA 0.025 62.319 62.300 -0.010 0.000 0.945 150 V CB 0.658 32.373 31.823 -0.180 0.000 0.992 150 V HN 0.918 nan 8.190 nan 0.000 0.471 151 F N 2.023 121.947 119.950 -0.044 0.000 2.781 151 F HA 0.832 5.359 4.527 0.000 0.000 0.322 151 F C 0.567 176.023 175.800 -0.574 0.000 1.108 151 F CA -0.116 57.829 58.000 -0.091 0.000 1.179 151 F CB 0.225 39.173 39.000 -0.086 0.000 1.072 151 F HN 0.570 nan 8.300 nan 0.000 0.545 152 G N 0.957 108.985 108.800 -1.286 0.000 2.428 152 G HA2 0.514 4.474 3.960 0.000 0.000 0.304 152 G HA3 0.514 4.474 3.960 0.000 0.000 0.304 152 G C -2.094 172.260 174.900 -0.911 0.000 1.303 152 G CA -0.683 43.459 45.100 -1.597 0.000 0.825 152 G HN 0.423 nan 8.290 nan 0.000 0.484 153 K N -1.484 118.595 120.400 -0.536 0.000 2.575 153 K HA 0.650 4.970 4.320 0.000 0.000 0.279 153 K C -1.336 175.219 176.600 -0.074 0.000 0.969 153 K CA -0.951 55.277 56.287 -0.098 0.000 0.868 153 K CB 1.907 34.619 32.500 0.353 0.000 1.457 153 K HN 0.468 nan 8.250 nan 0.000 0.426 154 V N 3.808 123.721 119.914 -0.002 0.000 2.479 154 V HA 0.036 4.157 4.120 0.000 0.000 0.281 154 V C 1.158 177.276 176.094 0.040 0.000 1.031 154 V CA -0.060 62.247 62.300 0.012 0.000 1.038 154 V CB 0.278 32.122 31.823 0.036 0.000 0.981 154 V HN 0.705 nan 8.190 nan 0.000 0.478 155 L N 2.684 123.922 121.223 0.025 0.000 2.298 155 L HA 0.323 4.663 4.340 0.000 0.000 0.209 155 L C 0.586 177.476 176.870 0.033 0.000 1.084 155 L CA 0.707 55.567 54.840 0.033 0.000 0.816 155 L CB 0.190 42.264 42.059 0.026 0.000 0.967 155 L HN 0.690 nan 8.230 nan 0.000 0.460 156 D N -1.930 118.491 120.400 0.035 0.000 2.655 156 D HA 0.466 5.107 4.640 0.000 0.000 0.229 156 D C 0.126 176.455 176.300 0.047 0.000 1.229 156 D CA 0.389 54.410 54.000 0.036 0.000 0.807 156 D CB 1.847 42.665 40.800 0.030 0.000 1.514 156 D HN 0.099 nan 8.370 nan 0.000 0.444 157 G N 2.070 110.897 108.800 0.045 0.000 2.132 157 G HA2 -0.300 3.660 3.960 0.000 0.000 0.228 157 G HA3 -0.300 3.660 3.960 0.000 0.000 0.228 157 G C 0.903 175.832 174.900 0.049 0.000 1.000 157 G CA 0.579 45.712 45.100 0.055 0.000 0.693 157 G HN 0.469 nan 8.290 nan 0.000 0.515 158 M N 1.629 121.253 119.600 0.040 0.000 2.279 158 M HA 0.035 4.515 4.480 0.000 0.000 0.264 158 M C 2.265 178.579 176.300 0.022 0.000 1.062 158 M CA 2.489 57.809 55.300 0.033 0.000 1.099 158 M CB -0.323 32.298 32.600 0.036 0.000 1.394 158 M HN 0.452 nan 8.290 nan 0.000 0.426 159 D N -1.125 119.289 120.400 0.024 0.000 2.178 159 D HA -0.130 4.510 4.640 0.000 0.000 0.202 159 D C 1.762 178.070 176.300 0.013 0.000 0.974 159 D CA 1.386 55.396 54.000 0.017 0.000 0.841 159 D CB -0.858 39.954 40.800 0.020 0.000 0.953 159 D HN 0.353 nan 8.370 nan 0.000 0.478 160 V N 1.065 120.992 119.914 0.022 0.000 2.358 160 V HA -0.199 3.921 4.120 0.000 0.000 0.246 160 V C 2.941 179.024 176.094 -0.018 0.000 1.047 160 V CA 1.006 63.318 62.300 0.019 0.000 1.035 160 V CB -0.352 31.503 31.823 0.053 0.000 0.658 160 V HN 0.096 nan 8.190 nan 0.000 0.452 161 V N 0.009 119.909 119.914 -0.024 0.000 2.295 161 V HA -0.247 3.873 4.120 0.000 0.000 0.246 161 V C 2.309 178.359 176.094 -0.073 0.000 1.049 161 V CA 1.962 64.216 62.300 -0.077 0.000 1.024 161 V CB -0.544 31.252 31.823 -0.045 0.000 0.648 161 V HN 0.452 nan 8.190 nan 0.000 0.447 162 L N -0.310 120.893 121.223 -0.033 0.000 2.191 162 L HA -0.172 4.168 4.340 0.000 0.000 0.212 162 L C 2.664 179.519 176.870 -0.026 0.000 1.103 162 L CA 1.665 56.490 54.840 -0.024 0.000 0.769 162 L CB -0.578 41.478 42.059 -0.005 0.000 0.908 162 L HN 0.300 nan 8.230 nan 0.000 0.438 163 R N 0.997 121.482 120.500 -0.025 0.000 2.073 163 R HA -0.093 4.248 4.340 0.000 0.000 0.229 163 R C 2.201 178.480 176.300 -0.034 0.000 1.120 163 R CA 1.263 57.352 56.100 -0.018 0.000 0.967 163 R CB -0.239 30.058 30.300 -0.006 0.000 0.862 163 R HN 0.219 nan 8.270 nan 0.000 0.436 164 I N 0.836 121.366 120.570 -0.067 0.000 2.226 164 I HA -0.240 3.931 4.170 0.000 0.000 0.245 164 I C 2.428 178.491 176.117 -0.091 0.000 1.100 164 I CA 1.639 62.880 61.300 -0.099 0.000 1.374 164 I CB -0.421 37.447 38.000 -0.220 0.000 1.057 164 I HN 0.426 nan 8.210 nan 0.000 0.413 165 E N 1.283 121.429 120.200 -0.090 0.000 2.209 165 E HA -0.231 4.119 4.350 0.000 0.000 0.196 165 E C 1.674 178.255 176.600 -0.032 0.000 0.993 165 E CA 1.059 57.420 56.400 -0.065 0.000 0.819 165 E CB 0.217 29.886 29.700 -0.051 0.000 0.745 165 E HN 0.274 nan 8.360 nan 0.000 0.477 166 K N 0.483 120.869 120.400 -0.023 0.000 2.444 166 K HA 0.049 4.369 4.320 0.000 0.000 0.193 166 K C 0.608 177.205 176.600 -0.005 0.000 1.024 166 K CA 0.139 56.420 56.287 -0.009 0.000 1.077 166 K CB 0.199 32.697 32.500 -0.004 0.000 0.833 166 K HN 0.020 nan 8.250 nan 0.000 0.517 167 T N 1.758 116.306 114.554 -0.010 0.000 2.932 167 T HA -0.031 4.319 4.350 0.000 0.000 0.312 167 T C 0.019 174.723 174.700 0.006 0.000 1.071 167 T CA 0.039 62.139 62.100 0.000 0.000 1.128 167 T CB 0.428 69.297 68.868 0.002 0.000 0.984 167 T HN 0.051 nan 8.240 nan 0.000 0.549 168 K N 3.097 123.504 120.400 0.010 0.000 2.416 168 K HA 0.171 4.491 4.320 0.000 0.000 0.283 168 K C 0.527 177.137 176.600 0.016 0.000 1.037 168 K CA -0.148 56.146 56.287 0.012 0.000 0.995 168 K CB 0.184 32.690 32.500 0.011 0.000 0.938 168 K HN 0.787 nan 8.250 nan 0.000 0.475 169 T N 0.170 114.733 114.554 0.016 0.000 2.919 169 T HA 0.640 4.990 4.350 0.000 0.000 0.282 169 T C 0.359 175.068 174.700 0.016 0.000 1.020 169 T CA -0.195 61.918 62.100 0.022 0.000 0.994 169 T CB 1.607 70.490 68.868 0.026 0.000 1.180 169 T HN 0.636 nan 8.240 nan 0.000 0.566 170 N N -0.365 118.345 118.700 0.016 0.000 2.829 170 N HA 0.726 5.466 4.740 0.000 0.000 0.198 170 N C 0.712 176.210 175.510 -0.019 0.000 1.697 170 N CA -0.190 52.858 53.050 -0.004 0.000 1.137 170 N CB -0.438 nan 38.487 nan 0.000 2.368 170 N HN 1.254 nan 8.380 nan 0.000 0.325 171 S N -0.770 114.892 115.700 -0.063 0.000 2.585 171 S HA 0.443 4.913 4.470 0.000 0.000 0.273 171 S C 0.621 175.178 174.600 -0.072 0.000 1.339 171 S CA 0.581 58.681 58.200 -0.167 0.000 1.028 171 S CB -0.303 62.703 63.200 -0.323 0.000 0.906 171 S HN 1.076 nan 8.310 nan 0.000 0.528 172 H N 0.586 119.673 119.070 0.028 0.000 3.141 172 H HA -0.135 4.421 4.556 0.000 0.000 0.260 172 H C -0.031 175.322 175.328 0.041 0.000 1.132 172 H CA 1.293 57.364 56.048 0.038 0.000 1.171 172 H CB -1.935 27.854 29.762 0.045 0.000 1.274 172 H HN 0.939 nan 8.280 nan 0.000 0.329 173 D N -1.152 119.325 120.400 0.128 0.000 2.870 173 D HA -0.199 4.441 4.640 0.000 0.000 0.228 173 D C 0.343 176.691 176.300 0.079 0.000 1.147 173 D CA 1.234 55.285 54.000 0.084 0.000 0.757 173 D CB -1.071 39.775 40.800 0.077 0.000 1.091 173 D HN 0.717 nan 8.370 nan 0.000 0.429 174 R N -0.603 119.957 120.500 0.100 0.000 2.393 174 R HA 0.614 4.954 4.340 0.000 0.000 0.310 174 R C -2.971 173.372 176.300 0.072 0.000 0.968 174 R CA -1.920 54.239 56.100 0.097 0.000 0.867 174 R CB 0.823 31.205 30.300 0.137 0.000 1.124 174 R HN -0.237 nan 8.270 nan 0.000 0.450 175 P HA -0.103 nan 4.420 nan 0.000 0.264 175 P C 0.908 178.240 177.300 0.053 0.000 1.183 175 P CA 0.021 63.154 63.100 0.055 0.000 0.763 175 P CB 0.649 32.388 31.700 0.065 0.000 0.807 176 V N 2.786 122.723 119.914 0.039 0.000 2.427 176 V HA -0.148 3.973 4.120 0.000 0.000 0.248 176 V C 1.118 177.233 176.094 0.035 0.000 1.051 176 V CA 1.758 64.077 62.300 0.033 0.000 1.048 176 V CB -0.609 31.227 31.823 0.022 0.000 0.666 176 V HN 0.518 nan 8.190 nan 0.000 0.456 177 K N 0.469 120.892 120.400 0.038 0.000 2.182 177 K HA 0.417 4.737 4.320 0.000 0.000 0.262 177 K C -2.727 173.906 176.600 0.056 0.000 0.957 177 K CA -2.234 54.077 56.287 0.040 0.000 0.842 177 K CB 1.332 33.853 32.500 0.036 0.000 1.099 177 K HN 0.062 nan 8.250 nan 0.000 0.438 178 P HA 0.028 nan 4.420 nan 0.000 0.267 178 P C -0.523 176.835 177.300 0.097 0.000 1.205 178 P CA -0.233 62.915 63.100 0.081 0.000 0.765 178 P CB 0.451 32.191 31.700 0.067 0.000 0.828 179 V N 4.986 124.980 119.914 0.133 0.000 2.320 179 V HA 0.195 4.315 4.120 0.000 0.000 0.265 179 V C 0.588 176.802 176.094 0.200 0.000 1.048 179 V CA -0.173 62.232 62.300 0.174 0.000 0.865 179 V CB 0.079 32.034 31.823 0.219 0.000 1.043 179 V HN 0.441 nan 8.190 nan 0.000 0.474 180 K N 4.988 125.476 120.400 0.147 0.000 2.159 180 K HA 0.586 4.906 4.320 0.000 0.000 0.266 180 K C -0.646 176.010 176.600 0.093 0.000 0.975 180 K CA -0.754 55.595 56.287 0.104 0.000 0.865 180 K CB 1.333 33.885 32.500 0.086 0.000 1.087 180 K HN 0.567 nan 8.250 nan 0.000 0.446 181 I N 6.134 126.707 120.570 0.005 0.000 2.281 181 I HA 0.007 4.177 4.170 0.000 0.000 0.293 181 I C 1.237 177.375 176.117 0.034 0.000 1.085 181 I CA -0.429 60.857 61.300 -0.023 0.000 1.257 181 I CB 1.081 38.917 38.000 -0.273 0.000 1.430 181 I HN 0.543 nan 8.210 nan 0.000 0.489 182 V N 3.217 123.181 119.914 0.083 0.000 3.461 182 V HA 0.432 4.553 4.120 0.000 0.000 0.267 182 V C 0.768 176.917 176.094 0.092 0.000 1.186 182 V CA 0.515 62.865 62.300 0.083 0.000 1.154 182 V CB -0.610 31.267 31.823 0.089 0.000 0.802 182 V HN 0.691 nan 8.190 nan 0.000 0.474 183 A N 0.073 122.961 122.820 0.113 0.000 2.577 183 A HA 0.796 5.116 4.320 0.000 0.000 0.297 183 A C -0.453 177.153 177.584 0.037 0.000 1.060 183 A CA 0.213 52.319 52.037 0.114 0.000 0.697 183 A CB 1.374 20.502 19.000 0.214 0.000 1.281 183 A HN 1.197 nan 8.150 nan 0.000 0.402 184 S N 0.161 115.789 115.700 -0.119 0.000 2.570 184 S HA 0.998 5.469 4.470 0.000 0.000 0.270 184 S C -0.148 174.158 174.600 -0.491 0.000 1.149 184 S CA -0.020 57.947 58.200 -0.390 0.000 0.837 184 S CB 1.417 64.654 63.200 0.062 0.000 1.124 184 S HN 2.709 nan 8.310 nan 0.000 0.465 185 G N 0.220 108.607 108.800 -0.688 0.000 2.325 185 G HA2 0.439 4.399 3.960 0.000 0.000 0.295 185 G HA3 0.439 4.399 3.960 0.000 0.000 0.295 185 G C -2.068 172.793 174.900 -0.066 0.000 1.274 185 G CA -0.619 44.351 45.100 -0.218 0.000 0.857 185 G HN 0.949 nan 8.290 nan 0.000 0.499 186 E N -0.742 119.511 120.200 0.089 0.000 2.214 186 E HA 0.660 5.010 4.350 0.000 0.000 0.274 186 E C -0.800 175.904 176.600 0.173 0.000 0.977 186 E CA -0.666 55.796 56.400 0.104 0.000 0.827 186 E CB 1.434 31.157 29.700 0.038 0.000 1.130 186 E HN 0.292 nan 8.360 nan 0.000 0.394 187 L N 0.000 121.307 121.223 0.139 0.000 2.949 187 L HA 0.000 4.340 4.340 0.000 0.000 0.249 187 L CA 0.000 54.887 54.840 0.078 0.000 0.813 187 L CB 0.000 42.096 42.059 0.062 0.000 0.961 187 L HN 0.000 nan 8.230 nan 0.000 0.502