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 1ffv_1_A DATA FIRST_RESID 3 DATA SEQUENCE KKIITVNVNG KAQEKAVEPR TLLIHFLREE LNLTGAHIGC ETSHCGACTV DATA SEQUENCE DIDGRSVKSC THLAVQCDGS EVLTVEGLAN KGVLHAVQEG FYKEHGLQCG DATA SEQUENCE FCTPGMLMRA YRFLQENPNP TEAEIRMGMT GNLCRCTGYQ NIVKAVQYAA DATA SEQUENCE RKLQE 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.596 176.600 -0.006 0.000 0.988 3 K CA 0.000 56.286 56.287 -0.001 0.000 0.838 3 K CB 0.000 32.504 32.500 0.007 0.000 1.064 4 K N 2.511 122.903 120.400 -0.013 0.000 2.274 4 K HA 0.472 4.792 4.320 0.000 0.000 0.262 4 K C -0.494 176.096 176.600 -0.018 0.000 0.961 4 K CA -0.644 55.631 56.287 -0.020 0.000 0.833 4 K CB 1.249 33.729 32.500 -0.034 0.000 1.102 4 K HN 0.424 nan 8.250 nan 0.000 0.436 5 I N 6.200 126.764 120.570 -0.010 0.000 2.396 5 I HA 0.201 4.372 4.170 0.000 0.000 0.289 5 I C 0.405 176.513 176.117 -0.015 0.000 1.056 5 I CA -0.275 61.023 61.300 -0.003 0.000 1.365 5 I CB 0.257 38.259 38.000 0.004 0.000 1.407 5 I HN 0.496 nan 8.210 nan 0.000 0.509 6 I N 2.224 122.783 120.570 -0.019 0.000 3.002 6 I HA 0.640 4.810 4.170 0.000 0.000 0.310 6 I C -0.741 175.371 176.117 -0.008 0.000 1.087 6 I CA -0.495 60.784 61.300 -0.035 0.000 1.017 6 I CB 2.586 40.529 38.000 -0.095 0.000 1.226 6 I HN 0.243 nan 8.210 nan 0.000 0.443 7 T N 3.301 117.850 114.554 -0.008 0.000 2.892 7 T HA 0.526 4.876 4.350 0.000 0.000 0.311 7 T C -0.566 174.141 174.700 0.012 0.000 1.033 7 T CA -0.377 61.732 62.100 0.015 0.000 0.991 7 T CB 1.255 70.132 68.868 0.014 0.000 0.981 7 T HN 0.425 nan 8.240 nan 0.000 0.457 8 V N 3.616 123.552 119.914 0.037 0.000 2.459 8 V HA 0.452 4.572 4.120 0.000 0.000 0.295 8 V C 0.124 176.255 176.094 0.062 0.000 1.029 8 V CA -1.130 61.195 62.300 0.041 0.000 0.874 8 V CB 1.711 33.567 31.823 0.054 0.000 0.985 8 V HN 0.707 nan 8.190 nan 0.000 0.438 9 N N 2.757 121.482 118.700 0.042 0.000 2.439 9 N HA 0.392 5.132 4.740 0.000 0.000 0.243 9 N C -0.755 174.777 175.510 0.037 0.000 1.088 9 N CA -0.007 53.064 53.050 0.035 0.000 0.940 9 N CB 0.980 39.480 38.487 0.022 0.000 1.180 9 N HN 0.529 nan 8.380 nan 0.000 0.505 10 V N 3.551 123.491 119.914 0.044 0.000 2.328 10 V HA 0.290 4.410 4.120 0.000 0.000 0.278 10 V C 0.099 176.192 176.094 -0.000 0.000 1.021 10 V CA -0.958 61.362 62.300 0.032 0.000 0.838 10 V CB 0.877 32.735 31.823 0.058 0.000 0.999 10 V HN 0.744 nan 8.190 nan 0.000 0.447 11 N N 4.272 122.960 118.700 -0.020 0.000 2.740 11 N HA -0.212 4.528 4.740 0.000 0.000 0.248 11 N C 1.190 176.686 175.510 -0.022 0.000 1.062 11 N CA 1.435 54.462 53.050 -0.038 0.000 0.704 11 N CB -1.168 37.288 38.487 -0.051 0.000 0.968 11 N HN 1.489 nan 8.380 nan 0.000 0.547 12 G N -1.034 107.761 108.800 -0.010 0.000 2.199 12 G HA2 -0.364 3.596 3.960 0.000 0.000 0.254 12 G HA3 -0.364 3.596 3.960 0.000 0.000 0.254 12 G C -0.009 174.893 174.900 0.003 0.000 0.982 12 G CA 0.884 45.983 45.100 -0.002 0.000 0.632 12 G HN 0.682 nan 8.290 nan 0.000 0.529 13 K N 0.706 121.108 120.400 0.004 0.000 2.244 13 K HA 0.744 5.064 4.320 0.000 0.000 0.260 13 K C 0.449 177.060 176.600 0.020 0.000 0.951 13 K CA -0.166 56.126 56.287 0.008 0.000 0.826 13 K CB 1.307 33.808 32.500 0.002 0.000 1.108 13 K HN 0.573 nan 8.250 nan 0.000 0.433 14 A N 3.874 126.706 122.820 0.021 0.000 2.450 14 A HA 0.178 4.498 4.320 0.000 0.000 0.255 14 A C -0.670 176.939 177.584 0.040 0.000 1.096 14 A CA -0.097 51.958 52.037 0.030 0.000 0.778 14 A CB 0.407 19.421 19.000 0.023 0.000 1.031 14 A HN 0.662 nan 8.150 nan 0.000 0.494 15 Q N 1.713 121.552 119.800 0.064 0.000 2.347 15 Q HA 0.239 4.579 4.340 0.000 0.000 0.265 15 Q C -1.032 175.031 176.000 0.105 0.000 1.024 15 Q CA -0.101 55.757 55.803 0.091 0.000 0.731 15 Q CB 1.811 30.636 28.738 0.144 0.000 1.245 15 Q HN 0.894 nan 8.270 nan 0.000 0.472 16 E N 3.096 123.342 120.200 0.076 0.000 2.081 16 E HA 0.244 4.595 4.350 0.000 0.000 0.281 16 E C -0.773 175.879 176.600 0.087 0.000 0.986 16 E CA -0.256 56.184 56.400 0.066 0.000 0.796 16 E CB 0.557 30.280 29.700 0.040 0.000 1.085 16 E HN 0.151 nan 8.360 nan 0.000 0.398 17 K N 1.616 122.083 120.400 0.111 0.000 2.482 17 K HA 0.542 4.862 4.320 0.000 0.000 0.257 17 K C -1.214 175.442 176.600 0.093 0.000 0.969 17 K CA -0.983 55.388 56.287 0.140 0.000 0.842 17 K CB 2.102 34.790 32.500 0.313 0.000 1.359 17 K HN 0.438 nan 8.250 nan 0.000 0.441 18 A N 1.398 124.270 122.820 0.086 0.000 2.249 18 A HA 0.558 4.878 4.320 0.000 0.000 0.314 18 A C -0.106 177.519 177.584 0.069 0.000 1.290 18 A CA -0.597 51.472 52.037 0.053 0.000 0.893 18 A CB 0.126 19.150 19.000 0.039 0.000 1.165 18 A HN 0.452 nan 8.150 nan 0.000 0.530 19 V N 0.064 120.000 119.914 0.036 0.000 2.864 19 V HA 0.678 4.798 4.120 0.000 0.000 0.314 19 V C -0.423 175.677 176.094 0.010 0.000 1.073 19 V CA -1.011 61.312 62.300 0.037 0.000 0.956 19 V CB 1.885 33.696 31.823 -0.021 0.000 1.023 19 V HN 0.730 nan 8.190 nan 0.000 0.435 20 E N 3.423 123.636 120.200 0.022 0.000 2.283 20 E HA 0.330 4.680 4.350 0.000 0.000 0.278 20 E C -1.931 174.665 176.600 -0.007 0.000 1.027 20 E CA -1.952 54.453 56.400 0.008 0.000 0.843 20 E CB 1.886 31.595 29.700 0.016 0.000 1.062 20 E HN 0.556 nan 8.360 nan 0.000 0.401 21 P HA -0.219 nan 4.420 nan 0.000 0.216 21 P C 1.077 178.361 177.300 -0.027 0.000 1.154 21 P CA 1.686 64.766 63.100 -0.034 0.000 0.865 21 P CB 0.134 31.816 31.700 -0.030 0.000 0.789 22 R N -1.404 119.091 120.500 -0.008 0.000 2.316 22 R HA 0.047 4.387 4.340 0.000 0.000 0.202 22 R C 0.088 176.405 176.300 0.028 0.000 1.029 22 R CA 0.625 56.727 56.100 0.004 0.000 1.018 22 R CB -1.338 28.967 30.300 0.008 0.000 0.888 22 R HN -0.022 nan 8.270 nan 0.000 0.471 23 T N 2.782 117.357 114.554 0.034 0.000 2.784 23 T HA 0.121 4.471 4.350 0.000 0.000 0.291 23 T C -0.203 174.555 174.700 0.097 0.000 0.942 23 T CA -0.293 61.858 62.100 0.086 0.000 1.161 23 T CB 0.433 69.365 68.868 0.106 0.000 0.885 23 T HN -0.022 nan 8.240 nan 0.000 0.534 24 L N 4.225 125.549 121.223 0.168 0.000 2.453 24 L HA 0.099 4.439 4.340 0.000 0.000 0.272 24 L C 1.476 178.428 176.870 0.136 0.000 1.182 24 L CA -0.045 54.874 54.840 0.132 0.000 0.858 24 L CB -0.012 42.139 42.059 0.155 0.000 1.120 24 L HN 0.549 nan 8.230 nan 0.000 0.474 25 L N 3.981 125.263 121.223 0.099 0.000 2.081 25 L HA -0.207 4.133 4.340 0.000 0.000 0.212 25 L C 1.967 178.926 176.870 0.149 0.000 1.080 25 L CA 1.590 56.516 54.840 0.143 0.000 0.754 25 L CB -0.619 41.532 42.059 0.154 0.000 0.893 25 L HN 0.719 nan 8.230 nan 0.000 0.433 26 I N -0.750 119.835 120.570 0.024 0.000 2.264 26 I HA -0.316 3.854 4.170 0.000 0.000 0.248 26 I C 2.254 178.328 176.117 -0.071 0.000 1.111 26 I CA 1.837 63.092 61.300 -0.075 0.000 1.382 26 I CB -0.456 37.426 38.000 -0.197 0.000 1.060 26 I HN 0.458 nan 8.210 nan 0.000 0.418 27 H N -1.707 117.424 119.070 0.103 0.000 2.436 27 H HA -0.081 4.475 4.556 0.000 0.000 0.294 27 H C 1.836 177.224 175.328 0.101 0.000 1.048 27 H CA 1.566 57.665 56.048 0.086 0.000 1.353 27 H CB -0.211 29.599 29.762 0.081 0.000 1.414 27 H HN 0.422 nan 8.280 nan 0.000 0.536 28 F N 1.257 121.275 119.950 0.114 0.000 2.102 28 F HA -0.173 4.354 4.527 0.000 0.000 0.298 28 F C 1.730 177.553 175.800 0.037 0.000 1.105 28 F CA 1.257 59.295 58.000 0.064 0.000 1.239 28 F CB -0.363 38.665 39.000 0.047 0.000 0.991 28 F HN 0.007 nan 8.300 nan 0.000 0.474 29 L N -0.026 121.221 121.223 0.040 0.000 2.027 29 L HA -0.165 4.175 4.340 0.000 0.000 0.206 29 L C 2.693 179.493 176.870 -0.115 0.000 1.074 29 L CA 1.524 56.312 54.840 -0.086 0.000 0.745 29 L CB -0.690 41.380 42.059 0.017 0.000 0.898 29 L HN 0.037 nan 8.230 nan 0.000 0.433 30 R N -0.496 119.979 120.500 -0.041 0.000 2.073 30 R HA -0.088 4.252 4.340 0.000 0.000 0.229 30 R C 2.237 178.524 176.300 -0.022 0.000 1.120 30 R CA 0.938 57.026 56.100 -0.020 0.000 0.967 30 R CB -0.063 30.257 30.300 0.033 0.000 0.862 30 R HN 0.320 nan 8.270 nan 0.000 0.436 31 E N 0.173 120.369 120.200 -0.007 0.000 2.102 31 E HA -0.111 4.239 4.350 0.000 0.000 0.190 31 E C 1.739 178.289 176.600 -0.083 0.000 0.971 31 E CA 0.864 57.255 56.400 -0.015 0.000 0.821 31 E CB 0.118 29.839 29.700 0.035 0.000 0.777 31 E HN 0.185 nan 8.360 nan 0.000 0.460 32 E N 0.821 120.912 120.200 -0.183 0.000 2.086 32 E HA 0.039 4.389 4.350 0.000 0.000 0.190 32 E C 1.860 178.289 176.600 -0.285 0.000 0.975 32 E CA 0.626 56.869 56.400 -0.262 0.000 0.813 32 E CB 0.027 29.456 29.700 -0.451 0.000 0.768 32 E HN 0.109 nan 8.360 nan 0.000 0.457 33 L N 0.091 121.100 121.223 -0.357 0.000 2.585 33 L HA 0.281 4.621 4.340 0.000 0.000 0.226 33 L C 0.156 176.937 176.870 -0.149 0.000 1.113 33 L CA 0.196 54.883 54.840 -0.254 0.000 0.876 33 L CB -0.330 41.553 42.059 -0.293 0.000 1.072 33 L HN 0.172 nan 8.230 nan 0.000 0.468 34 N N 0.624 119.249 118.700 -0.125 0.000 2.747 34 N HA -0.185 4.555 4.740 0.000 0.000 0.249 34 N C -0.143 175.324 175.510 -0.071 0.000 1.107 34 N CA -0.019 52.986 53.050 -0.076 0.000 0.707 34 N CB -1.107 37.345 38.487 -0.059 0.000 1.054 34 N HN 0.280 nan 8.380 nan 0.000 0.555 35 L N 1.572 122.742 121.223 -0.088 0.000 2.449 35 L HA 0.152 4.493 4.340 0.000 0.000 0.255 35 L C 1.553 178.372 176.870 -0.085 0.000 1.167 35 L CA -0.134 54.654 54.840 -0.087 0.000 1.090 35 L CB 0.108 42.110 42.059 -0.094 0.000 1.385 35 L HN 0.171 nan 8.230 nan 0.000 0.411 36 T N -3.750 110.766 114.554 -0.063 0.000 3.252 36 T HA 0.012 4.362 4.350 0.000 0.000 0.250 36 T C 1.738 176.377 174.700 -0.101 0.000 1.123 36 T CA 0.368 62.445 62.100 -0.038 0.000 1.006 36 T CB 0.338 69.218 68.868 0.019 0.000 0.992 36 T HN 0.560 nan 8.240 nan 0.000 0.547 37 G N 1.736 110.422 108.800 -0.190 0.000 2.404 37 G HA2 0.259 4.219 3.960 0.000 0.000 0.215 37 G HA3 0.259 4.219 3.960 0.000 0.000 0.215 37 G C 0.815 175.306 174.900 -0.681 0.000 1.174 37 G CA 0.099 44.994 45.100 -0.342 0.000 0.780 37 G HN 0.830 nan 8.290 nan 0.000 0.537 38 A N 0.154 122.708 122.820 -0.442 0.000 2.511 38 A HA 0.521 4.841 4.320 0.000 0.000 0.242 38 A C -0.250 177.065 177.584 -0.449 0.000 1.069 38 A CA -0.024 51.758 52.037 -0.424 0.000 0.763 38 A CB -0.065 18.804 19.000 -0.218 0.000 1.001 38 A HN 0.614 nan 8.150 nan 0.000 0.498 39 H N -0.034 118.863 119.070 -0.288 0.000 2.812 39 H HA 0.686 5.242 4.556 0.000 0.000 0.355 39 H C -0.873 174.359 175.328 -0.159 0.000 1.207 39 H CA -0.908 54.924 56.048 -0.360 0.000 1.217 39 H CB 1.758 30.895 29.762 -1.042 0.000 1.874 39 H HN 0.549 nan 8.280 nan 0.000 0.581 40 I N 0.456 121.126 120.570 0.166 0.000 2.436 40 I HA 0.300 4.470 4.170 0.000 0.000 0.289 40 I C 0.457 176.768 176.117 0.323 0.000 1.010 40 I CA -0.072 61.332 61.300 0.174 0.000 1.098 40 I CB 2.005 40.084 38.000 0.132 0.000 1.266 40 I HN 0.871 nan 8.210 nan 0.000 0.434 41 G N 4.425 113.372 108.800 0.246 0.000 3.443 41 G HA2 0.339 4.299 3.960 0.000 0.000 0.252 41 G HA3 0.339 4.299 3.960 0.000 0.000 0.252 41 G C -0.102 174.884 174.900 0.143 0.000 1.015 41 G CA 0.196 45.442 45.100 0.243 0.000 0.891 41 G HN 0.726 nan 8.290 nan 0.000 0.510 42 C N -0.801 118.575 119.300 0.127 0.000 3.275 42 C HA 0.730 5.190 4.460 0.000 0.000 0.340 42 C C 0.075 175.126 174.990 0.101 0.000 1.366 42 C CA -0.199 58.886 59.018 0.111 0.000 1.227 42 C CB 1.864 29.685 27.740 0.136 0.000 1.512 42 C HN 0.215 nan 8.230 nan 0.000 0.461 43 E N -0.041 120.219 120.200 0.099 0.000 2.562 43 E HA 0.092 4.442 4.350 0.000 0.000 0.214 43 E C 0.773 177.425 176.600 0.086 0.000 0.979 43 E CA 0.921 57.372 56.400 0.086 0.000 1.002 43 E CB -0.270 29.477 29.700 0.078 0.000 1.048 43 E HN 0.961 nan 8.360 nan 0.000 0.488 44 T N -2.056 112.573 114.554 0.124 0.000 3.069 44 T HA 0.206 4.556 4.350 0.000 0.000 0.252 44 T C 0.542 175.245 174.700 0.004 0.000 1.053 44 T CA 0.285 62.465 62.100 0.134 0.000 0.964 44 T CB -0.137 68.916 68.868 0.307 0.000 1.005 44 T HN 0.023 nan 8.240 nan 0.000 0.532 45 S N 0.284 115.988 115.700 0.007 0.000 3.450 45 S HA -0.190 4.280 4.470 0.000 0.000 0.288 45 S C 0.563 175.076 174.600 -0.145 0.000 1.256 45 S CA 1.055 59.211 58.200 -0.074 0.000 0.910 45 S CB -2.139 60.994 63.200 -0.112 0.000 1.090 45 S HN 0.862 nan 8.310 nan 0.000 0.630 46 H N -0.011 119.079 119.070 0.033 0.000 2.388 46 H HA 0.095 4.651 4.556 0.000 0.000 0.304 46 H C 2.541 177.895 175.328 0.044 0.000 1.049 46 H CA 1.354 57.422 56.048 0.034 0.000 1.371 46 H CB -0.405 29.378 29.762 0.035 0.000 1.436 46 H HN 0.730 nan 8.280 nan 0.000 0.544 47 C N 0.131 119.544 119.300 0.189 0.000 2.413 47 C HA 0.131 4.591 4.460 0.000 0.000 0.276 47 C C 2.368 177.422 174.990 0.107 0.000 1.248 47 C CA 0.715 59.820 59.018 0.145 0.000 1.742 47 C CB -0.975 26.853 27.740 0.147 0.000 2.017 47 C HN 0.773 nan 8.230 nan 0.000 0.481 48 G N 0.096 108.940 108.800 0.073 0.000 2.148 48 G HA2 -0.060 3.900 3.960 0.000 0.000 0.254 48 G HA3 -0.060 3.900 3.960 0.000 0.000 0.254 48 G C 1.012 175.924 174.900 0.020 0.000 0.981 48 G CA 0.764 45.887 45.100 0.039 0.000 0.670 48 G HN 1.625 nan 8.290 nan 0.000 0.528 49 A N -0.475 122.364 122.820 0.032 0.000 2.209 49 A HA 0.264 4.584 4.320 0.000 0.000 0.212 49 A C 2.374 179.906 177.584 -0.088 0.000 1.158 49 A CA 2.184 54.211 52.037 -0.016 0.000 0.742 49 A CB -0.741 18.279 19.000 0.033 0.000 0.790 49 A HN 1.740 nan 8.150 nan 0.000 0.472 50 C N -2.673 116.593 119.300 -0.056 0.000 2.906 50 C HA 0.295 4.755 4.460 0.000 0.000 0.274 50 C C 0.879 175.822 174.990 -0.077 0.000 1.257 50 C CA -0.389 58.582 59.018 -0.079 0.000 1.695 50 C CB -1.880 25.830 27.740 -0.051 0.000 1.958 50 C HN 0.306 nan 8.230 nan 0.000 0.619 51 T N 3.153 117.667 114.554 -0.067 0.000 2.871 51 T HA 0.390 4.740 4.350 0.000 0.000 0.296 51 T C 0.249 174.903 174.700 -0.078 0.000 0.998 51 T CA 0.969 63.034 62.100 -0.059 0.000 1.162 51 T CB 0.352 69.197 68.868 -0.038 0.000 0.947 51 T HN 0.889 nan 8.240 nan 0.000 0.536 52 V N 0.406 120.278 119.914 -0.070 0.000 3.130 52 V HA 0.691 4.811 4.120 0.000 0.000 0.310 52 V C -0.868 175.193 176.094 -0.055 0.000 1.158 52 V CA -1.442 60.813 62.300 -0.076 0.000 1.029 52 V CB 2.429 34.209 31.823 -0.072 0.000 1.057 52 V HN 0.610 nan 8.190 nan 0.000 0.436 53 D N 0.992 121.364 120.400 -0.045 0.000 2.274 53 D HA 0.638 5.278 4.640 0.000 0.000 0.239 53 D C -0.728 175.556 176.300 -0.026 0.000 1.104 53 D CA -0.087 53.912 54.000 -0.002 0.000 0.840 53 D CB 0.875 41.716 40.800 0.068 0.000 1.100 53 D HN 0.658 nan 8.370 nan 0.000 0.477 54 I N 3.061 123.604 120.570 -0.044 0.000 2.439 54 I HA 0.187 4.357 4.170 0.000 0.000 0.285 54 I C -0.465 175.629 176.117 -0.038 0.000 1.021 54 I CA -0.788 60.474 61.300 -0.063 0.000 1.091 54 I CB 1.835 39.740 38.000 -0.158 0.000 1.242 54 I HN 0.339 nan 8.210 nan 0.000 0.439 55 D N 5.521 125.914 120.400 -0.012 0.000 2.697 55 D HA -0.193 4.447 4.640 0.000 0.000 0.235 55 D C 1.146 177.449 176.300 0.005 0.000 1.167 55 D CA 1.646 55.645 54.000 -0.000 0.000 0.656 55 D CB -0.836 39.962 40.800 -0.003 0.000 1.025 55 D HN 1.173 nan 8.370 nan 0.000 0.419 56 G N -0.406 108.407 108.800 0.020 0.000 2.184 56 G HA2 -0.364 3.596 3.960 0.000 0.000 0.264 56 G HA3 -0.364 3.596 3.960 0.000 0.000 0.264 56 G C 0.310 175.222 174.900 0.019 0.000 0.975 56 G CA 0.638 45.753 45.100 0.025 0.000 0.642 56 G HN 0.599 nan 8.290 nan 0.000 0.536 57 R N -0.262 120.244 120.500 0.010 0.000 2.744 57 R HA 0.607 4.947 4.340 0.000 0.000 0.279 57 R C -0.541 175.759 176.300 0.000 0.000 0.977 57 R CA -0.609 55.494 56.100 0.005 0.000 0.906 57 R CB 1.557 31.850 30.300 -0.012 0.000 1.197 57 R HN 0.125 nan 8.270 nan 0.000 0.463 58 S N 1.201 116.910 115.700 0.014 0.000 2.505 58 S HA 0.322 4.792 4.470 0.000 0.000 0.276 58 S C -0.294 174.289 174.600 -0.028 0.000 1.274 58 S CA -0.475 57.730 58.200 0.008 0.000 1.053 58 S CB 0.872 64.091 63.200 0.032 0.000 0.919 58 S HN 0.246 nan 8.310 nan 0.000 0.490 59 V N 3.916 123.797 119.914 -0.056 0.000 2.888 59 V HA 0.322 4.442 4.120 0.000 0.000 0.309 59 V C -0.467 175.587 176.094 -0.068 0.000 1.114 59 V CA -1.067 61.181 62.300 -0.086 0.000 0.940 59 V CB 2.253 33.963 31.823 -0.188 0.000 1.021 59 V HN 0.743 nan 8.190 nan 0.000 0.426 60 K N 2.073 122.445 120.400 -0.045 0.000 2.262 60 K HA 0.153 4.473 4.320 0.000 0.000 0.288 60 K C 1.284 177.875 176.600 -0.014 0.000 1.090 60 K CA 0.263 56.533 56.287 -0.027 0.000 0.918 60 K CB 0.680 33.170 32.500 -0.016 0.000 1.139 60 K HN 0.874 nan 8.250 nan 0.000 0.462 61 S N 0.534 116.220 115.700 -0.023 0.000 2.488 61 S HA -0.180 4.290 4.470 0.000 0.000 0.246 61 S C 1.877 176.491 174.600 0.023 0.000 0.992 61 S CA 1.113 59.319 58.200 0.011 0.000 0.963 61 S CB -0.793 62.405 63.200 -0.005 0.000 0.754 61 S HN 0.821 nan 8.310 nan 0.000 0.519 62 C N -0.059 119.240 119.300 -0.002 0.000 2.562 62 C HA 0.343 4.803 4.460 0.000 0.000 0.266 62 C C 1.407 176.413 174.990 0.027 0.000 1.382 62 C CA 0.038 59.050 59.018 -0.010 0.000 1.742 62 C CB -1.598 26.131 27.740 -0.018 0.000 1.812 62 C HN 0.487 nan 8.230 nan 0.000 0.559 63 T N -0.172 114.410 114.554 0.048 0.000 3.355 63 T HA 0.277 4.627 4.350 0.000 0.000 0.276 63 T C -0.731 174.038 174.700 0.114 0.000 1.003 63 T CA 0.140 62.273 62.100 0.054 0.000 0.943 63 T CB -0.426 68.458 68.868 0.028 0.000 1.158 63 T HN 0.735 nan 8.240 nan 0.000 0.513 64 H N 0.381 119.444 119.070 -0.013 0.000 2.974 64 H HA 0.592 5.148 4.556 0.000 0.000 0.366 64 H C -1.329 173.989 175.328 -0.017 0.000 1.155 64 H CA -0.752 55.286 56.048 -0.018 0.000 1.186 64 H CB 0.983 30.732 29.762 -0.021 0.000 1.799 64 H HN 0.084 nan 8.280 nan 0.000 0.541 65 L N 3.662 124.682 121.223 -0.338 0.000 2.357 65 L HA 0.463 4.803 4.340 0.000 0.000 0.273 65 L C 1.325 178.061 176.870 -0.224 0.000 1.080 65 L CA -0.194 54.524 54.840 -0.204 0.000 0.803 65 L CB 1.484 43.429 42.059 -0.189 0.000 1.174 65 L HN 0.870 nan 8.230 nan 0.000 0.443 66 A N 2.453 125.177 122.820 -0.160 0.000 1.933 66 A HA -0.137 4.183 4.320 0.000 0.000 0.218 66 A C 2.081 179.471 177.584 -0.323 0.000 1.175 66 A CA 1.813 53.666 52.037 -0.305 0.000 0.628 66 A CB -0.488 18.234 19.000 -0.462 0.000 0.814 66 A HN 0.619 nan 8.150 nan 0.000 0.444 67 V N 0.230 120.003 119.914 -0.235 0.000 2.594 67 V HA -0.282 3.839 4.120 0.000 0.000 0.253 67 V C 2.234 178.229 176.094 -0.164 0.000 1.069 67 V CA 2.495 64.685 62.300 -0.183 0.000 1.082 67 V CB -0.654 31.093 31.823 -0.126 0.000 0.680 67 V HN 0.733 nan 8.190 nan 0.000 0.469 68 Q N -1.533 118.140 119.800 -0.210 0.000 2.436 68 Q HA -0.109 4.231 4.340 0.000 0.000 0.209 68 Q C 1.946 177.909 176.000 -0.061 0.000 0.965 68 Q CA 1.395 57.086 55.803 -0.186 0.000 0.910 68 Q CB -0.198 28.296 28.738 -0.408 0.000 0.980 68 Q HN 0.681 nan 8.270 nan 0.000 0.491 69 C N 1.470 120.734 119.300 -0.061 0.000 2.578 69 C HA 0.063 4.523 4.460 0.000 0.000 0.285 69 C C 0.640 175.605 174.990 -0.041 0.000 1.297 69 C CA -0.947 58.068 59.018 -0.005 0.000 1.690 69 C CB -1.460 26.267 27.740 -0.022 0.000 1.773 69 C HN 0.350 nan 8.230 nan 0.000 0.594 70 D N 0.436 120.801 120.400 -0.058 0.000 2.412 70 D HA 0.357 4.997 4.640 0.000 0.000 0.257 70 D C 1.295 177.584 176.300 -0.018 0.000 1.217 70 D CA 1.791 55.765 54.000 -0.044 0.000 0.897 70 D CB 0.067 40.839 40.800 -0.046 0.000 1.132 70 D HN 0.502 nan 8.370 nan 0.000 0.493 71 G N 2.557 111.351 108.800 -0.009 0.000 2.176 71 G HA2 -0.243 3.717 3.960 0.000 0.000 0.253 71 G HA3 -0.243 3.717 3.960 0.000 0.000 0.253 71 G C 0.539 175.443 174.900 0.007 0.000 0.979 71 G CA 0.328 45.428 45.100 0.001 0.000 0.641 71 G HN 0.605 nan 8.290 nan 0.000 0.530 72 S N -0.424 115.281 115.700 0.008 0.000 2.669 72 S HA 0.586 5.056 4.470 0.000 0.000 0.270 72 S C 0.011 174.619 174.600 0.014 0.000 1.225 72 S CA -0.263 57.946 58.200 0.014 0.000 0.991 72 S CB 1.731 64.945 63.200 0.023 0.000 0.987 72 S HN 0.395 nan 8.310 nan 0.000 0.552 73 E N 1.296 121.504 120.200 0.012 0.000 2.102 73 E HA 0.473 4.823 4.350 0.000 0.000 0.263 73 E C -1.598 175.006 176.600 0.005 0.000 0.894 73 E CA -0.338 56.070 56.400 0.012 0.000 0.746 73 E CB 0.788 30.497 29.700 0.014 0.000 1.129 73 E HN 0.258 nan 8.360 nan 0.000 0.416 74 V N 5.466 125.384 119.914 0.007 0.000 2.459 74 V HA 0.449 4.569 4.120 0.000 0.000 0.295 74 V C -0.326 175.753 176.094 -0.026 0.000 1.029 74 V CA -0.866 61.431 62.300 -0.004 0.000 0.874 74 V CB 1.605 33.441 31.823 0.022 0.000 0.985 74 V HN 0.651 nan 8.190 nan 0.000 0.438 75 L N 5.033 126.222 121.223 -0.057 0.000 2.356 75 L HA 0.741 5.081 4.340 0.000 0.000 0.277 75 L C 0.170 176.955 176.870 -0.141 0.000 0.996 75 L CA -0.069 54.702 54.840 -0.114 0.000 0.822 75 L CB 2.189 44.145 42.059 -0.173 0.000 1.256 75 L HN 0.919 nan 8.230 nan 0.000 0.413 76 T N 0.253 114.720 114.554 -0.145 0.000 2.949 76 T HA 0.187 4.537 4.350 0.000 0.000 0.287 76 T C 0.968 175.552 174.700 -0.194 0.000 1.034 76 T CA -0.458 61.550 62.100 -0.154 0.000 1.018 76 T CB 1.827 70.623 68.868 -0.120 0.000 1.135 76 T HN 0.288 nan 8.240 nan 0.000 0.532 77 V N 0.935 120.729 119.914 -0.200 0.000 2.453 77 V HA -0.150 3.970 4.120 0.000 0.000 0.252 77 V C 2.283 178.275 176.094 -0.169 0.000 1.068 77 V CA 2.360 64.535 62.300 -0.207 0.000 1.070 77 V CB -1.064 30.631 31.823 -0.214 0.000 0.664 77 V HN 0.968 nan 8.190 nan 0.000 0.461 78 E N 0.331 120.445 120.200 -0.144 0.000 2.265 78 E HA -0.046 4.304 4.350 0.000 0.000 0.196 78 E C 1.957 178.495 176.600 -0.103 0.000 0.996 78 E CA 1.085 57.418 56.400 -0.110 0.000 0.832 78 E CB -0.503 29.140 29.700 -0.094 0.000 0.756 78 E HN 0.656 nan 8.360 nan 0.000 0.491 79 G N -0.562 108.161 108.800 -0.128 0.000 3.088 79 G HA2 0.044 4.004 3.960 0.000 0.000 0.217 79 G HA3 0.044 4.004 3.960 0.000 0.000 0.217 79 G C 1.196 176.007 174.900 -0.148 0.000 1.159 79 G CA -0.254 44.773 45.100 -0.122 0.000 0.760 79 G HN 0.114 nan 8.290 nan 0.000 0.550 80 L N 0.774 121.889 121.223 -0.180 0.000 2.005 80 L HA 0.116 4.457 4.340 0.000 0.000 0.207 80 L C 2.165 179.016 176.870 -0.032 0.000 1.072 80 L CA 0.503 55.230 54.840 -0.189 0.000 0.744 80 L CB -0.463 41.461 42.059 -0.225 0.000 0.895 80 L HN 0.236 nan 8.230 nan 0.000 0.433 81 A N 0.861 123.671 122.820 -0.016 0.000 2.511 81 A HA 0.054 4.374 4.320 0.000 0.000 0.242 81 A C -0.022 177.573 177.584 0.019 0.000 1.069 81 A CA 0.078 52.129 52.037 0.023 0.000 0.763 81 A CB -0.163 18.837 19.000 -0.000 0.000 1.001 81 A HN 0.375 nan 8.150 nan 0.000 0.498 82 N N 1.231 119.955 118.700 0.039 0.000 2.476 82 N HA 0.209 4.949 4.740 0.000 0.000 0.257 82 N C -0.019 175.503 175.510 0.020 0.000 0.970 82 N CA -0.237 52.831 53.050 0.031 0.000 0.938 82 N CB 0.492 39.009 38.487 0.049 0.000 1.144 82 N HN 0.714 nan 8.380 nan 0.000 0.500 83 K N 3.201 123.607 120.400 0.010 0.000 3.129 83 K HA -0.233 4.087 4.320 0.000 0.000 0.273 83 K C 0.611 177.214 176.600 0.005 0.000 1.123 83 K CA 1.151 57.442 56.287 0.006 0.000 0.800 83 K CB -1.598 30.907 32.500 0.009 0.000 1.238 83 K HN 1.016 nan 8.250 nan 0.000 0.492 84 G N -1.717 107.084 108.800 0.002 0.000 2.199 84 G HA2 -0.282 3.678 3.960 0.000 0.000 0.254 84 G HA3 -0.282 3.678 3.960 0.000 0.000 0.254 84 G C 0.030 174.934 174.900 0.007 0.000 0.982 84 G CA 0.115 45.215 45.100 -0.001 0.000 0.632 84 G HN 0.387 nan 8.290 nan 0.000 0.529 85 V N 3.086 123.010 119.914 0.017 0.000 2.432 85 V HA 0.450 4.570 4.120 0.000 0.000 0.271 85 V C 1.349 177.469 176.094 0.042 0.000 1.046 85 V CA -0.592 61.724 62.300 0.027 0.000 0.945 85 V CB 1.232 33.072 31.823 0.028 0.000 0.992 85 V HN 0.375 nan 8.190 nan 0.000 0.471 86 L N 4.910 126.162 121.223 0.049 0.000 2.506 86 L HA 0.120 4.460 4.340 0.000 0.000 0.281 86 L C 0.926 177.864 176.870 0.114 0.000 1.228 86 L CA 0.125 55.012 54.840 0.077 0.000 0.850 86 L CB -0.008 42.099 42.059 0.081 0.000 1.110 86 L HN 0.667 nan 8.230 nan 0.000 0.496 87 H N 1.791 120.898 119.070 0.061 0.000 2.615 87 H HA 0.104 4.660 4.556 0.000 0.000 0.363 87 H C 0.732 176.142 175.328 0.137 0.000 1.148 87 H CA 0.186 56.291 56.048 0.095 0.000 1.401 87 H CB 1.685 31.502 29.762 0.092 0.000 1.461 87 H HN 0.767 nan 8.280 nan 0.000 0.588 88 A N 4.157 126.853 122.820 -0.207 0.000 1.958 88 A HA -0.219 4.101 4.320 0.000 0.000 0.221 88 A C 2.554 180.340 177.584 0.337 0.000 1.178 88 A CA 2.679 54.760 52.037 0.075 0.000 0.642 88 A CB -1.165 17.809 19.000 -0.042 0.000 0.816 88 A HN 0.648 nan 8.150 nan 0.000 0.453 89 V N -2.696 117.548 119.914 0.551 0.000 2.515 89 V HA -0.264 3.856 4.120 0.000 0.000 0.250 89 V C 2.077 178.399 176.094 0.380 0.000 1.058 89 V CA 2.150 64.735 62.300 0.475 0.000 1.064 89 V CB -1.136 30.923 31.823 0.394 0.000 0.675 89 V HN 0.626 nan 8.190 nan 0.000 0.461 90 Q N 0.365 120.328 119.800 0.273 0.000 2.083 90 Q HA -0.162 4.178 4.340 0.000 0.000 0.198 90 Q C 2.392 178.538 176.000 0.243 0.000 0.969 90 Q CA 1.833 57.739 55.803 0.171 0.000 0.838 90 Q CB -0.196 28.605 28.738 0.105 0.000 0.900 90 Q HN 0.831 nan 8.270 nan 0.000 0.436 91 E N 0.180 120.529 120.200 0.248 0.000 2.072 91 E HA -0.155 4.195 4.350 0.000 0.000 0.191 91 E C 2.014 178.655 176.600 0.068 0.000 0.985 91 E CA 1.053 57.590 56.400 0.230 0.000 0.801 91 E CB -0.144 29.709 29.700 0.256 0.000 0.750 91 E HN 0.403 nan 8.360 nan 0.000 0.452 92 G N 0.178 109.066 108.800 0.146 0.000 2.418 92 G HA2 -0.254 3.706 3.960 0.000 0.000 0.217 92 G HA3 -0.254 3.706 3.960 0.000 0.000 0.217 92 G C 1.251 176.129 174.900 -0.035 0.000 1.158 92 G CA 0.597 45.664 45.100 -0.054 0.000 0.771 92 G HN 0.227 nan 8.290 nan 0.000 0.545 93 F N -0.494 119.466 119.950 0.017 0.000 2.171 93 F HA 0.018 4.545 4.527 0.000 0.000 0.300 93 F C 2.331 178.167 175.800 0.059 0.000 1.090 93 F CA 0.936 58.958 58.000 0.037 0.000 1.293 93 F CB -0.471 38.571 39.000 0.069 0.000 1.013 93 F HN 0.229 nan 8.300 nan 0.000 0.486 94 Y N 1.233 121.606 120.300 0.121 0.000 2.133 94 Y HA -0.141 4.409 4.550 0.000 0.000 0.287 94 Y C 2.232 178.115 175.900 -0.029 0.000 1.134 94 Y CA 1.505 59.636 58.100 0.052 0.000 1.133 94 Y CB -0.594 37.886 38.460 0.035 0.000 0.987 94 Y HN -0.207 nan 8.280 nan 0.000 0.502 95 K N 0.258 120.391 120.400 -0.446 0.000 2.097 95 K HA -0.127 4.193 4.320 0.000 0.000 0.206 95 K C 1.345 177.732 176.600 -0.355 0.000 1.049 95 K CA 1.448 57.384 56.287 -0.585 0.000 0.933 95 K CB -0.208 31.827 32.500 -0.775 0.000 0.717 95 K HN 0.447 nan 8.250 nan 0.000 0.442 96 E N 0.257 120.297 120.200 -0.267 0.000 2.444 96 E HA -0.045 4.305 4.350 0.000 0.000 0.191 96 E C -0.513 176.069 176.600 -0.030 0.000 1.041 96 E CA -0.146 56.169 56.400 -0.141 0.000 0.883 96 E CB -0.515 29.092 29.700 -0.155 0.000 1.024 96 E HN 0.265 nan 8.360 nan 0.000 0.470 97 H N 0.070 119.072 119.070 -0.113 0.000 2.672 97 H HA -0.170 4.386 4.556 0.000 0.000 0.325 97 H C 0.867 176.173 175.328 -0.037 0.000 1.158 97 H CA 0.601 56.623 56.048 -0.043 0.000 1.134 97 H CB -1.616 28.119 29.762 -0.045 0.000 1.553 97 H HN 0.267 nan 8.280 nan 0.000 0.419 98 G N 0.934 109.674 108.800 -0.101 0.000 3.314 98 G HA2 0.426 4.386 3.960 0.000 0.000 0.238 98 G HA3 0.426 4.386 3.960 0.000 0.000 0.238 98 G C 0.370 175.283 174.900 0.022 0.000 1.184 98 G CA 0.263 45.250 45.100 -0.188 0.000 0.806 98 G HN 0.684 nan 8.290 nan 0.000 0.536 99 L N -4.837 116.375 121.223 -0.018 0.000 2.518 99 L HA 0.693 5.033 4.340 0.000 0.000 0.257 99 L C -0.238 176.643 176.870 0.019 0.000 0.980 99 L CA -1.072 53.801 54.840 0.055 0.000 0.837 99 L CB 1.456 43.619 42.059 0.175 0.000 1.410 99 L HN -0.048 nan 8.230 nan 0.000 0.410 100 Q N 0.772 120.597 119.800 0.040 0.000 2.274 100 Q HA 0.107 4.447 4.340 0.000 0.000 0.172 100 Q C 1.711 177.765 176.000 0.090 0.000 0.613 100 Q CA 0.749 56.603 55.803 0.085 0.000 0.789 100 Q CB 0.352 29.113 28.738 0.039 0.000 1.125 100 Q HN 0.960 nan 8.270 nan 0.000 0.501 101 C N 0.285 119.628 119.300 0.072 0.000 2.456 101 C HA 0.397 4.857 4.460 0.000 0.000 0.279 101 C C 1.711 176.775 174.990 0.123 0.000 1.427 101 C CA 0.430 59.496 59.018 0.080 0.000 1.778 101 C CB -1.095 26.679 27.740 0.056 0.000 1.842 101 C HN 0.860 nan 8.230 nan 0.000 0.531 102 G N -0.447 108.431 108.800 0.131 0.000 2.168 102 G HA2 -0.367 3.594 3.960 0.000 0.000 0.263 102 G HA3 -0.367 3.594 3.960 0.000 0.000 0.263 102 G C 0.368 175.389 174.900 0.202 0.000 0.977 102 G CA 0.532 45.718 45.100 0.142 0.000 0.659 102 G HN 0.572 nan 8.290 nan 0.000 0.533 103 F N 0.985 120.974 119.950 0.063 0.000 2.206 103 F HA 0.005 4.532 4.527 0.000 0.000 0.298 103 F C 2.801 178.742 175.800 0.235 0.000 1.090 103 F CA 2.211 60.265 58.000 0.090 0.000 1.323 103 F CB -0.214 38.755 39.000 -0.053 0.000 1.028 103 F HN 0.595 nan 8.300 nan 0.000 0.492 104 C N -1.848 117.565 119.300 0.188 0.000 2.696 104 C HA 0.167 4.628 4.460 0.000 0.000 0.264 104 C C 2.371 177.372 174.990 0.018 0.000 1.288 104 C CA 0.517 59.592 59.018 0.096 0.000 1.717 104 C CB -1.525 26.287 27.740 0.120 0.000 1.893 104 C HN 0.351 nan 8.230 nan 0.000 0.577 105 T N 3.076 117.636 114.554 0.009 0.000 2.652 105 T HA -0.092 4.258 4.350 0.000 0.000 0.267 105 T C -0.347 174.224 174.700 -0.215 0.000 1.039 105 T CA 2.452 64.500 62.100 -0.087 0.000 1.153 105 T CB -1.437 67.408 68.868 -0.039 0.000 0.863 105 T HN 0.420 nan 8.240 nan 0.000 0.428 106 P HA -0.043 nan 4.420 nan 0.000 0.215 106 P C 1.750 178.909 177.300 -0.236 0.000 1.153 106 P CA 1.238 64.172 63.100 -0.276 0.000 0.853 106 P CB -0.473 30.991 31.700 -0.393 0.000 0.788 107 G N -1.104 107.579 108.800 -0.194 0.000 2.408 107 G HA2 -0.214 3.746 3.960 0.000 0.000 0.217 107 G HA3 -0.214 3.746 3.960 0.000 0.000 0.217 107 G C 1.475 176.327 174.900 -0.081 0.000 1.150 107 G CA 0.641 45.668 45.100 -0.123 0.000 0.776 107 G HN 0.104 nan 8.290 nan 0.000 0.542 108 M N 0.136 119.687 119.600 -0.082 0.000 2.117 108 M HA 0.092 4.572 4.480 0.000 0.000 0.262 108 M C 2.654 178.871 176.300 -0.138 0.000 1.065 108 M CA 0.977 56.262 55.300 -0.025 0.000 1.114 108 M CB -0.890 31.751 32.600 0.068 0.000 1.361 108 M HN 0.200 nan 8.290 nan 0.000 0.408 109 L N -0.691 120.317 121.223 -0.359 0.000 2.056 109 L HA -0.225 4.115 4.340 0.000 0.000 0.207 109 L C 2.563 179.362 176.870 -0.120 0.000 1.078 109 L CA 0.842 55.469 54.840 -0.354 0.000 0.749 109 L CB -0.560 41.251 42.059 -0.412 0.000 0.901 109 L HN 0.253 nan 8.230 nan 0.000 0.433 110 M N -0.612 118.917 119.600 -0.117 0.000 2.159 110 M HA -0.171 4.309 4.480 0.000 0.000 0.263 110 M C 2.363 178.706 176.300 0.072 0.000 1.063 110 M CA 1.513 56.781 55.300 -0.054 0.000 1.110 110 M CB -1.141 31.400 32.600 -0.098 0.000 1.374 110 M HN 0.129 nan 8.290 nan 0.000 0.411 111 R N 0.962 121.495 120.500 0.054 0.000 2.062 111 R HA 0.043 4.383 4.340 0.000 0.000 0.231 111 R C 2.127 178.536 176.300 0.180 0.000 1.136 111 R CA 2.153 58.312 56.100 0.099 0.000 0.948 111 R CB -1.080 29.259 30.300 0.065 0.000 0.845 111 R HN 0.263 nan 8.270 nan 0.000 0.430 112 A N -0.264 122.679 122.820 0.204 0.000 1.948 112 A HA -0.225 4.095 4.320 0.000 0.000 0.220 112 A C 2.201 179.946 177.584 0.268 0.000 1.177 112 A CA 1.691 53.915 52.037 0.311 0.000 0.636 112 A CB -1.083 18.145 19.000 0.379 0.000 0.815 112 A HN 0.648 nan 8.150 nan 0.000 0.449 113 Y N 0.342 120.679 120.300 0.061 0.000 2.165 113 Y HA -0.231 4.319 4.550 0.000 0.000 0.286 113 Y C 2.412 178.326 175.900 0.023 0.000 1.155 113 Y CA 2.444 60.526 58.100 -0.030 0.000 1.164 113 Y CB -0.199 38.143 38.460 -0.196 0.000 0.978 113 Y HN 0.274 nan 8.280 nan 0.000 0.513 114 R N -0.077 120.407 120.500 -0.027 0.000 2.080 114 R HA -0.069 4.271 4.340 0.000 0.000 0.222 114 R C 2.043 178.334 176.300 -0.015 0.000 1.107 114 R CA 1.441 57.480 56.100 -0.101 0.000 0.980 114 R CB -1.489 28.845 30.300 0.058 0.000 0.879 114 R HN 0.423 nan 8.270 nan 0.000 0.439 115 F N 0.357 120.288 119.950 -0.030 0.000 2.126 115 F HA -0.125 4.402 4.527 0.000 0.000 0.299 115 F C 1.318 177.107 175.800 -0.018 0.000 1.096 115 F CA 1.236 59.231 58.000 -0.008 0.000 1.255 115 F CB -0.305 38.713 39.000 0.030 0.000 0.997 115 F HN 0.059 nan 8.300 nan 0.000 0.479 116 L N 0.257 121.359 121.223 -0.203 0.000 2.362 116 L HA -0.116 4.224 4.340 0.000 0.000 0.219 116 L C 2.177 178.893 176.870 -0.257 0.000 1.134 116 L CA 1.427 56.099 54.840 -0.280 0.000 0.807 116 L CB -1.176 40.852 42.059 -0.052 0.000 0.927 116 L HN 0.337 nan 8.230 nan 0.000 0.447 117 Q N -1.322 118.335 119.800 -0.239 0.000 2.339 117 Q HA -0.060 4.280 4.340 0.000 0.000 0.205 117 Q C 1.793 177.687 176.000 -0.177 0.000 0.925 117 Q CA 0.559 56.241 55.803 -0.200 0.000 0.898 117 Q CB 0.223 28.827 28.738 -0.224 0.000 1.013 117 Q HN 0.549 nan 8.270 nan 0.000 0.504 118 E N 0.835 120.920 120.200 -0.192 0.000 2.107 118 E HA -0.059 4.292 4.350 0.000 0.000 0.191 118 E C 0.484 176.963 176.600 -0.202 0.000 0.982 118 E CA 0.510 56.824 56.400 -0.143 0.000 0.809 118 E CB 0.260 29.925 29.700 -0.059 0.000 0.756 118 E HN 0.018 nan 8.360 nan 0.000 0.459 119 N N -0.567 117.902 118.700 -0.385 0.000 2.621 119 N HA 0.111 4.851 4.740 0.000 0.000 0.271 119 N C -2.577 172.680 175.510 -0.422 0.000 1.181 119 N CA -1.708 51.110 53.050 -0.386 0.000 0.805 119 N CB 1.378 39.586 38.487 -0.465 0.000 1.351 119 N HN -0.264 nan 8.380 nan 0.000 0.539 120 P HA 0.069 nan 4.420 nan 0.000 0.225 120 P C -0.579 176.646 177.300 -0.125 0.000 1.156 120 P CA 0.919 63.916 63.100 -0.171 0.000 0.787 120 P CB 0.038 31.669 31.700 -0.115 0.000 0.802 121 N N -1.394 117.241 118.700 -0.109 0.000 2.757 121 N HA 0.252 4.992 4.740 0.000 0.000 0.296 121 N C -2.660 172.827 175.510 -0.037 0.000 1.874 121 N CA -1.694 51.321 53.050 -0.059 0.000 0.885 121 N CB 0.271 38.732 38.487 -0.043 0.000 1.242 121 N HN 0.020 nan 8.380 nan 0.000 0.488 122 P HA 0.116 nan 4.420 nan 0.000 0.278 122 P C 0.125 177.477 177.300 0.086 0.000 1.238 122 P CA 0.049 63.185 63.100 0.060 0.000 0.794 122 P CB 1.341 33.141 31.700 0.167 0.000 0.955 123 T N -1.870 112.736 114.554 0.088 0.000 2.847 123 T HA 0.122 4.472 4.350 0.000 0.000 0.279 123 T C 1.246 175.993 174.700 0.078 0.000 0.984 123 T CA -0.477 61.662 62.100 0.064 0.000 0.988 123 T CB 1.014 69.909 68.868 0.046 0.000 1.040 123 T HN 0.544 nan 8.240 nan 0.000 0.528 124 E N 0.537 120.767 120.200 0.051 0.000 2.085 124 E HA -0.196 4.154 4.350 0.000 0.000 0.194 124 E C 2.293 178.909 176.600 0.027 0.000 0.994 124 E CA 1.295 57.719 56.400 0.040 0.000 0.801 124 E CB -0.606 29.108 29.700 0.024 0.000 0.743 124 E HN 0.792 nan 8.360 nan 0.000 0.453 125 A N 1.053 123.886 122.820 0.023 0.000 1.902 125 A HA -0.240 4.080 4.320 0.000 0.000 0.217 125 A C 1.935 179.527 177.584 0.013 0.000 1.181 125 A CA 1.791 53.833 52.037 0.008 0.000 0.623 125 A CB -0.558 18.448 19.000 0.010 0.000 0.818 125 A HN 0.369 nan 8.150 nan 0.000 0.443 126 E N -0.448 119.788 120.200 0.060 0.000 2.150 126 E HA -0.115 4.235 4.350 0.000 0.000 0.193 126 E C 1.854 178.504 176.600 0.084 0.000 0.985 126 E CA 1.001 57.470 56.400 0.114 0.000 0.814 126 E CB -0.245 29.573 29.700 0.195 0.000 0.752 126 E HN 0.711 nan 8.360 nan 0.000 0.466 127 I N 0.772 121.387 120.570 0.075 0.000 2.163 127 I HA -0.253 3.917 4.170 0.000 0.000 0.240 127 I C 2.487 178.469 176.117 -0.224 0.000 1.081 127 I CA 1.052 62.304 61.300 -0.079 0.000 1.353 127 I CB -0.220 37.823 38.000 0.072 0.000 1.054 127 I HN 0.024 nan 8.210 nan 0.000 0.407 128 R N -0.063 120.365 120.500 -0.120 0.000 2.091 128 R HA -0.229 4.111 4.340 0.000 0.000 0.238 128 R C 2.240 178.432 176.300 -0.180 0.000 1.136 128 R CA 1.637 57.650 56.100 -0.146 0.000 0.959 128 R CB -0.408 29.826 30.300 -0.111 0.000 0.856 128 R HN 0.251 nan 8.270 nan 0.000 0.437 129 M N 0.090 119.601 119.600 -0.148 0.000 2.200 129 M HA 0.032 4.512 4.480 0.000 0.000 0.265 129 M C 1.960 178.144 176.300 -0.193 0.000 1.066 129 M CA 1.625 56.847 55.300 -0.129 0.000 1.127 129 M CB -0.493 32.068 32.600 -0.064 0.000 1.379 129 M HN 0.145 nan 8.290 nan 0.000 0.420 130 G N -0.388 108.200 108.800 -0.354 0.000 2.509 130 G HA2 -0.091 3.869 3.960 0.000 0.000 0.218 130 G HA3 -0.091 3.869 3.960 0.000 0.000 0.218 130 G C 1.111 175.681 174.900 -0.550 0.000 1.124 130 G CA 0.616 45.344 45.100 -0.620 0.000 0.776 130 G HN 0.422 nan 8.290 nan 0.000 0.547 131 M N 1.686 121.044 119.600 -0.403 0.000 2.404 131 M HA 0.107 4.587 4.480 0.000 0.000 0.271 131 M C 2.280 178.508 176.300 -0.119 0.000 1.128 131 M CA 0.581 55.754 55.300 -0.211 0.000 0.982 131 M CB -0.391 32.130 32.600 -0.132 0.000 1.445 131 M HN 0.273 nan 8.290 nan 0.000 0.495 132 T N -2.088 112.384 114.554 -0.138 0.000 2.897 132 T HA -0.088 4.262 4.350 0.000 0.000 0.271 132 T C 1.803 176.480 174.700 -0.039 0.000 1.084 132 T CA 1.599 63.638 62.100 -0.102 0.000 1.123 132 T CB -0.633 68.180 68.868 -0.092 0.000 0.865 132 T HN 0.491 nan 8.240 nan 0.000 0.496 133 G N 1.233 110.019 108.800 -0.023 0.000 2.848 133 G HA2 0.087 4.047 3.960 0.000 0.000 0.208 133 G HA3 0.087 4.047 3.960 0.000 0.000 0.208 133 G C 0.448 175.374 174.900 0.043 0.000 1.152 133 G CA -0.413 44.693 45.100 0.009 0.000 0.789 133 G HN 0.532 nan 8.290 nan 0.000 0.531 134 N N 0.478 119.214 118.700 0.061 0.000 2.407 134 N HA 0.416 5.156 4.740 0.000 0.000 0.277 134 N C -0.966 174.665 175.510 0.202 0.000 0.995 134 N CA -0.338 52.780 53.050 0.113 0.000 0.903 134 N CB 2.360 40.916 38.487 0.114 0.000 1.218 134 N HN -0.017 nan 8.380 nan 0.000 0.487 135 L N 1.029 122.373 121.223 0.201 0.000 2.360 135 L HA 0.550 4.890 4.340 0.000 0.000 0.271 135 L C 0.025 177.006 176.870 0.185 0.000 1.057 135 L CA -0.702 54.297 54.840 0.265 0.000 0.803 135 L CB 1.614 43.786 42.059 0.189 0.000 1.207 135 L HN 0.505 nan 8.230 nan 0.000 0.445 136 C N 2.094 121.432 119.300 0.064 0.000 2.686 136 C HA 0.456 4.916 4.460 0.000 0.000 0.318 136 C C 0.963 175.839 174.990 -0.189 0.000 1.160 136 C CA -0.592 58.340 59.018 -0.144 0.000 1.396 136 C CB 1.748 29.265 27.740 -0.371 0.000 1.924 136 C HN 0.874 nan 8.230 nan 0.000 0.471 137 R N 2.234 122.680 120.500 -0.090 0.000 2.282 137 R HA 0.135 4.475 4.340 0.000 0.000 0.195 137 R C 1.257 177.503 176.300 -0.089 0.000 0.909 137 R CA 0.742 56.800 56.100 -0.069 0.000 1.039 137 R CB -0.237 30.047 30.300 -0.027 0.000 1.015 137 R HN 0.892 nan 8.270 nan 0.000 0.513 138 C N -0.623 118.613 119.300 -0.107 0.000 2.520 138 C HA 0.043 4.503 4.460 0.000 0.000 0.291 138 C C 2.651 177.564 174.990 -0.127 0.000 1.364 138 C CA 0.917 59.882 59.018 -0.089 0.000 1.781 138 C CB -0.539 27.170 27.740 -0.052 0.000 2.171 138 C HN 0.510 nan 8.230 nan 0.000 0.516 139 T N -1.435 113.001 114.554 -0.196 0.000 2.985 139 T HA 0.234 4.584 4.350 0.000 0.000 0.266 139 T C 1.682 176.266 174.700 -0.193 0.000 1.076 139 T CA 1.712 63.684 62.100 -0.214 0.000 1.135 139 T CB -0.525 68.201 68.868 -0.236 0.000 0.890 139 T HN 1.127 nan 8.240 nan 0.000 0.480 140 G N 0.498 109.136 108.800 -0.270 0.000 2.148 140 G HA2 -0.331 3.629 3.960 0.000 0.000 0.254 140 G HA3 -0.331 3.629 3.960 0.000 0.000 0.254 140 G C 0.597 175.520 174.900 0.038 0.000 0.981 140 G CA 0.421 45.459 45.100 -0.103 0.000 0.670 140 G HN 0.660 nan 8.290 nan 0.000 0.528 141 Y N -2.555 117.727 120.300 -0.030 0.000 3.681 141 Y HA -0.420 4.130 4.550 0.000 0.000 0.406 141 Y C 2.167 178.031 175.900 -0.060 0.000 1.163 141 Y CA 2.719 60.795 58.100 -0.039 0.000 2.338 141 Y CB -1.715 36.730 38.460 -0.025 0.000 0.885 141 Y HN 0.569 nan 8.280 nan 0.000 0.491 142 Q N 0.583 120.433 119.800 0.083 0.000 2.077 142 Q HA -0.241 4.099 4.340 0.000 0.000 0.206 142 Q C 1.623 177.609 176.000 -0.023 0.000 0.989 142 Q CA 2.282 58.102 55.803 0.028 0.000 0.853 142 Q CB -0.182 28.567 28.738 0.019 0.000 0.907 142 Q HN 0.620 nan 8.270 nan 0.000 0.418 143 N N -0.188 118.471 118.700 -0.070 0.000 2.396 143 N HA -0.040 4.700 4.740 0.000 0.000 0.180 143 N C 1.509 176.895 175.510 -0.208 0.000 1.028 143 N CA 0.801 53.778 53.050 -0.120 0.000 0.893 143 N CB -0.025 38.372 38.487 -0.151 0.000 0.967 143 N HN 0.360 nan 8.380 nan 0.000 0.440 144 I N -0.179 120.269 120.570 -0.204 0.000 2.286 144 I HA -0.173 3.997 4.170 0.000 0.000 0.245 144 I C 1.829 177.807 176.117 -0.232 0.000 1.104 144 I CA 0.617 61.715 61.300 -0.338 0.000 1.397 144 I CB -0.130 37.806 38.000 -0.107 0.000 1.072 144 I HN -0.087 nan 8.210 nan 0.000 0.417 145 V N 1.218 121.085 119.914 -0.079 0.000 2.332 145 V HA -0.297 3.823 4.120 0.000 0.000 0.248 145 V C 2.389 178.466 176.094 -0.028 0.000 1.055 145 V CA 1.890 64.175 62.300 -0.026 0.000 1.038 145 V CB -0.695 31.131 31.823 0.004 0.000 0.651 145 V HN 0.409 nan 8.190 nan 0.000 0.450 146 K N 0.219 120.588 120.400 -0.052 0.000 2.097 146 K HA -0.063 4.257 4.320 0.000 0.000 0.205 146 K C 2.312 178.896 176.600 -0.027 0.000 1.050 146 K CA 1.323 57.598 56.287 -0.021 0.000 0.938 146 K CB -0.395 32.091 32.500 -0.023 0.000 0.718 146 K HN 0.472 nan 8.250 nan 0.000 0.442 147 A N 1.146 123.859 122.820 -0.179 0.000 1.877 147 A HA -0.125 4.195 4.320 0.000 0.000 0.216 147 A C 2.379 179.950 177.584 -0.023 0.000 1.186 147 A CA 1.442 53.330 52.037 -0.249 0.000 0.620 147 A CB -0.672 17.804 19.000 -0.874 0.000 0.822 147 A HN 0.068 nan 8.150 nan 0.000 0.443 148 V N -0.028 119.873 119.914 -0.022 0.000 2.427 148 V HA -0.294 3.826 4.120 0.000 0.000 0.248 148 V C 2.588 178.786 176.094 0.173 0.000 1.051 148 V CA 2.148 64.549 62.300 0.167 0.000 1.048 148 V CB -0.922 31.024 31.823 0.204 0.000 0.666 148 V HN 0.635 nan 8.190 nan 0.000 0.456 149 Q N -1.226 118.649 119.800 0.125 0.000 2.119 149 Q HA -0.227 4.113 4.340 0.000 0.000 0.201 149 Q C 2.190 178.262 176.000 0.121 0.000 0.972 149 Q CA 2.035 57.903 55.803 0.108 0.000 0.847 149 Q CB -0.285 28.500 28.738 0.078 0.000 0.903 149 Q HN 0.771 nan 8.270 nan 0.000 0.433 150 Y N 0.860 121.177 120.300 0.028 0.000 2.200 150 Y HA -0.196 4.354 4.550 0.000 0.000 0.290 150 Y C 2.179 178.112 175.900 0.055 0.000 1.137 150 Y CA 1.308 59.428 58.100 0.032 0.000 1.163 150 Y CB -0.300 38.175 38.460 0.024 0.000 0.988 150 Y HN 0.072 nan 8.280 nan 0.000 0.518 151 A N 0.284 123.308 122.820 0.340 0.000 1.930 151 A HA -0.043 4.277 4.320 0.000 0.000 0.217 151 A C 2.406 180.060 177.584 0.116 0.000 1.175 151 A CA 1.581 53.779 52.037 0.268 0.000 0.627 151 A CB -1.400 17.796 19.000 0.326 0.000 0.815 151 A HN 0.569 nan 8.150 nan 0.000 0.443 152 A N -0.051 122.824 122.820 0.092 0.000 1.902 152 A HA -0.173 4.147 4.320 0.000 0.000 0.217 152 A C 2.258 179.829 177.584 -0.023 0.000 1.181 152 A CA 1.554 53.607 52.037 0.027 0.000 0.623 152 A CB -0.454 18.562 19.000 0.027 0.000 0.818 152 A HN 0.542 nan 8.150 nan 0.000 0.443 153 R N -0.777 119.691 120.500 -0.054 0.000 2.075 153 R HA -0.082 4.258 4.340 0.000 0.000 0.232 153 R C 2.308 178.533 176.300 -0.124 0.000 1.126 153 R CA 1.567 57.605 56.100 -0.103 0.000 0.963 153 R CB -0.228 29.978 30.300 -0.157 0.000 0.858 153 R HN 0.533 nan 8.270 nan 0.000 0.435 154 K N 0.835 121.146 120.400 -0.148 0.000 2.155 154 K HA -0.037 4.283 4.320 0.000 0.000 0.203 154 K C 1.907 178.466 176.600 -0.068 0.000 1.052 154 K CA 0.744 56.958 56.287 -0.122 0.000 0.948 154 K CB 0.109 32.548 32.500 -0.102 0.000 0.728 154 K HN 0.099 nan 8.250 nan 0.000 0.448 155 L N 0.364 121.558 121.223 -0.048 0.000 2.217 155 L HA -0.106 4.234 4.340 0.000 0.000 0.211 155 L C 1.529 178.372 176.870 -0.045 0.000 1.107 155 L CA 1.011 55.825 54.840 -0.044 0.000 0.783 155 L CB 0.025 42.070 42.059 -0.023 0.000 0.919 155 L HN 0.190 nan 8.230 nan 0.000 0.442 156 Q N -0.426 119.345 119.800 -0.049 0.000 2.201 156 Q HA 0.101 4.441 4.340 0.000 0.000 0.217 156 Q C 0.148 176.120 176.000 -0.046 0.000 0.860 156 Q CA -0.131 55.644 55.803 -0.045 0.000 0.984 156 Q CB 0.682 29.393 28.738 -0.045 0.000 1.095 156 Q HN 0.373 nan 8.270 nan 0.000 0.477 157 E N 0.000 120.170 120.200 -0.050 0.000 2.725 157 E HA 0.000 4.350 4.350 0.000 0.000 0.291 157 E CA 0.000 56.371 56.400 -0.048 0.000 0.976 157 E CB 0.000 29.662 29.700 -0.063 0.000 0.812 157 E HN 0.000 nan 8.360 nan 0.000 0.440