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 2bv8_1_L DATA FIRST_RESID 1 DATA SEQUENCE MLDAFAKVVA QADARGEFLS NTQLDALANM IAEGNKRLDI VNRINSNASA DATA SEQUENCE IVSNSARALF AEQPQLIQPG GXAYTNRRMA ACLRDMEIVL RYVSYAEIAG DATA SEQUENCE DSSVLDDRCL NGLRETYQAL GTPGSSVAVA IEKMKEASVS DANDSSGTPS DATA SEQUENCE GDCSSLSAEL GTYFDRAASA VS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.304 176.300 0.007 0.000 1.140 1 M CA 0.000 55.302 55.300 0.004 0.000 0.988 1 M CB 0.000 32.602 32.600 0.003 0.000 1.302 2 L N 1.599 122.830 121.223 0.013 0.000 2.362 2 L HA 0.696 5.036 4.340 -0.000 0.000 0.271 2 L C -0.895 175.995 176.870 0.033 0.000 1.002 2 L CA -0.760 54.094 54.840 0.024 0.000 0.818 2 L CB 1.987 44.059 42.059 0.021 0.000 1.298 2 L HN 0.844 nan 8.230 nan 0.000 0.420 3 D N 1.293 121.732 120.400 0.065 0.000 2.478 3 D HA 0.404 5.044 4.640 -0.000 0.000 0.263 3 D C 0.894 177.233 176.300 0.064 0.000 1.153 3 D CA -0.354 53.701 54.000 0.091 0.000 1.038 3 D CB 1.043 41.950 40.800 0.179 0.000 1.120 3 D HN 0.478 nan 8.370 nan 0.000 0.564 4 A N -0.773 122.040 122.820 -0.013 0.000 1.972 4 A HA -0.086 4.234 4.320 -0.000 0.000 0.219 4 A C 1.933 179.377 177.584 -0.233 0.000 1.169 4 A CA 1.041 52.975 52.037 -0.171 0.000 0.635 4 A CB -1.082 17.734 19.000 -0.306 0.000 0.810 4 A HN 0.523 nan 8.150 nan 0.000 0.446 5 F N 0.137 120.096 119.950 0.015 0.000 2.084 5 F HA -0.030 4.497 4.527 0.000 0.000 0.296 5 F C 2.835 178.639 175.800 0.008 0.000 1.111 5 F CA 1.027 59.035 58.000 0.013 0.000 1.224 5 F CB -0.784 38.222 39.000 0.010 0.000 0.991 5 F HN 0.225 nan 8.300 nan 0.000 0.471 6 A N -0.020 122.926 122.820 0.210 0.000 1.978 6 A HA -0.254 4.066 4.320 -0.000 0.000 0.220 6 A C 2.217 179.836 177.584 0.058 0.000 1.170 6 A CA 1.958 54.061 52.037 0.109 0.000 0.636 6 A CB -0.837 18.213 19.000 0.083 0.000 0.810 6 A HN 0.391 nan 8.150 nan 0.000 0.448 7 K N -0.327 120.095 120.400 0.038 0.000 2.097 7 K HA -0.078 4.242 4.320 -0.000 0.000 0.206 7 K C 1.747 178.351 176.600 0.007 0.000 1.049 7 K CA 1.511 57.806 56.287 0.013 0.000 0.933 7 K CB -0.205 32.294 32.500 -0.002 0.000 0.717 7 K HN 0.259 nan 8.250 nan 0.000 0.442 8 V N 0.598 120.515 119.914 0.004 0.000 2.358 8 V HA -0.203 3.917 4.120 -0.000 0.000 0.246 8 V C 2.283 178.389 176.094 0.020 0.000 1.047 8 V CA 1.328 63.631 62.300 0.005 0.000 1.035 8 V CB -0.094 31.729 31.823 -0.001 0.000 0.658 8 V HN 0.143 nan 8.190 nan 0.000 0.452 9 V N 0.410 120.345 119.914 0.036 0.000 2.332 9 V HA -0.277 3.843 4.120 -0.000 0.000 0.248 9 V C 2.708 178.806 176.094 0.006 0.000 1.055 9 V CA 2.154 64.470 62.300 0.027 0.000 1.038 9 V CB -1.027 30.820 31.823 0.041 0.000 0.651 9 V HN 0.566 nan 8.190 nan 0.000 0.450 10 A N -1.080 121.745 122.820 0.009 0.000 1.930 10 A HA -0.262 4.058 4.320 -0.000 0.000 0.217 10 A C 2.161 179.743 177.584 -0.005 0.000 1.175 10 A CA 1.798 53.835 52.037 0.000 0.000 0.627 10 A CB -0.413 18.590 19.000 0.004 0.000 0.815 10 A HN 0.634 nan 8.150 nan 0.000 0.443 11 Q N -0.689 119.111 119.800 -0.001 0.000 2.079 11 Q HA -0.054 4.286 4.340 -0.000 0.000 0.200 11 Q C 2.442 178.439 176.000 -0.006 0.000 0.974 11 Q CA 1.256 57.057 55.803 -0.003 0.000 0.840 11 Q CB -0.359 28.379 28.738 0.000 0.000 0.898 11 Q HN 0.674 nan 8.270 nan 0.000 0.430 12 A N 1.241 124.057 122.820 -0.005 0.000 1.902 12 A HA -0.248 4.072 4.320 -0.000 0.000 0.217 12 A C 1.703 179.266 177.584 -0.036 0.000 1.181 12 A CA 1.880 53.910 52.037 -0.012 0.000 0.623 12 A CB -0.612 18.385 19.000 -0.004 0.000 0.818 12 A HN 0.389 nan 8.150 nan 0.000 0.443 13 D N -0.245 120.130 120.400 -0.042 0.000 2.117 13 D HA -0.017 4.623 4.640 -0.000 0.000 0.197 13 D C 1.942 178.216 176.300 -0.044 0.000 0.987 13 D CA 1.470 55.436 54.000 -0.058 0.000 0.829 13 D CB -0.190 40.580 40.800 -0.049 0.000 0.961 13 D HN 0.334 nan 8.370 nan 0.000 0.460 14 A N -0.064 122.740 122.820 -0.028 0.000 2.070 14 A HA -0.092 4.228 4.320 -0.000 0.000 0.220 14 A C 2.026 179.598 177.584 -0.020 0.000 1.159 14 A CA 1.015 53.039 52.037 -0.021 0.000 0.656 14 A CB -0.318 18.673 19.000 -0.014 0.000 0.800 14 A HN 0.247 nan 8.150 nan 0.000 0.453 15 R N -1.556 118.931 120.500 -0.021 0.000 2.362 15 R HA 0.274 4.614 4.340 -0.000 0.000 0.227 15 R C 1.059 177.346 176.300 -0.023 0.000 0.905 15 R CA 0.431 56.522 56.100 -0.015 0.000 1.067 15 R CB 0.120 30.417 30.300 -0.005 0.000 1.078 15 R HN 0.565 nan 8.270 nan 0.000 0.516 16 G N 1.926 110.699 108.800 -0.045 0.000 2.221 16 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.265 16 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.265 16 G C -0.369 174.479 174.900 -0.087 0.000 1.041 16 G CA 0.252 45.309 45.100 -0.070 0.000 0.807 16 G HN 0.395 nan 8.290 nan 0.000 0.502 17 E N -1.294 118.859 120.200 -0.079 0.000 2.221 17 E HA 0.656 5.006 4.350 -0.000 0.000 0.268 17 E C -0.228 176.319 176.600 -0.088 0.000 0.933 17 E CA -1.009 55.370 56.400 -0.036 0.000 0.809 17 E CB 1.146 30.864 29.700 0.030 0.000 1.190 17 E HN 0.130 nan 8.360 nan 0.000 0.406 18 F N 1.265 121.221 119.950 0.010 0.000 2.382 18 F HA 0.144 4.671 4.527 -0.000 0.000 0.331 18 F C 0.401 176.210 175.800 0.014 0.000 1.121 18 F CA -0.616 57.392 58.000 0.013 0.000 1.183 18 F CB 0.424 39.431 39.000 0.011 0.000 1.207 18 F HN 0.213 nan 8.300 nan 0.000 0.555 19 L N 1.815 123.164 121.223 0.209 0.000 2.467 19 L HA 0.106 4.446 4.340 -0.000 0.000 0.270 19 L C 0.505 177.449 176.870 0.124 0.000 1.205 19 L CA 0.226 55.143 54.840 0.129 0.000 0.828 19 L CB 0.412 42.534 42.059 0.105 0.000 1.101 19 L HN 0.711 nan 8.230 nan 0.000 0.479 20 S N 1.193 116.942 115.700 0.081 0.000 2.632 20 S HA 0.227 4.697 4.470 -0.000 0.000 0.267 20 S C 0.972 175.599 174.600 0.045 0.000 1.276 20 S CA -0.679 57.556 58.200 0.059 0.000 0.998 20 S CB 0.565 63.791 63.200 0.043 0.000 0.953 20 S HN 0.570 nan 8.310 nan 0.000 0.547 21 N N 1.022 119.740 118.700 0.030 0.000 2.205 21 N HA -0.085 4.655 4.740 -0.000 0.000 0.186 21 N C 1.591 177.116 175.510 0.024 0.000 1.015 21 N CA 1.453 54.517 53.050 0.023 0.000 0.862 21 N CB -0.890 37.604 38.487 0.011 0.000 0.986 21 N HN 0.735 nan 8.380 nan 0.000 0.429 22 T N 1.301 115.869 114.554 0.022 0.000 2.777 22 T HA -0.069 4.281 4.350 -0.000 0.000 0.266 22 T C 1.890 176.602 174.700 0.020 0.000 1.040 22 T CA 1.017 63.128 62.100 0.018 0.000 1.141 22 T CB 0.012 68.888 68.868 0.014 0.000 0.868 22 T HN 0.345 nan 8.240 nan 0.000 0.444 23 Q N 0.332 120.147 119.800 0.025 0.000 2.079 23 Q HA 0.057 4.397 4.340 -0.000 0.000 0.200 23 Q C 2.389 178.410 176.000 0.035 0.000 0.974 23 Q CA 1.023 56.841 55.803 0.024 0.000 0.840 23 Q CB -0.291 28.466 28.738 0.032 0.000 0.898 23 Q HN 0.448 nan 8.270 nan 0.000 0.430 24 L N 0.821 122.073 121.223 0.048 0.000 2.131 24 L HA -0.218 4.122 4.340 -0.000 0.000 0.210 24 L C 1.622 178.524 176.870 0.054 0.000 1.092 24 L CA 0.850 55.726 54.840 0.061 0.000 0.759 24 L CB -0.399 41.694 42.059 0.058 0.000 0.903 24 L HN 0.228 nan 8.230 nan 0.000 0.435 25 D N 0.148 120.570 120.400 0.037 0.000 2.149 25 D HA -0.103 4.537 4.640 -0.000 0.000 0.201 25 D C 2.230 178.546 176.300 0.027 0.000 0.972 25 D CA 1.373 55.391 54.000 0.031 0.000 0.835 25 D CB 0.072 40.884 40.800 0.021 0.000 0.966 25 D HN 0.282 nan 8.370 nan 0.000 0.476 26 A N 0.576 123.405 122.820 0.015 0.000 1.969 26 A HA -0.060 4.260 4.320 -0.000 0.000 0.218 26 A C 2.328 179.907 177.584 -0.009 0.000 1.169 26 A CA 0.677 52.712 52.037 -0.004 0.000 0.635 26 A CB -0.551 18.437 19.000 -0.020 0.000 0.810 26 A HN 0.182 nan 8.150 nan 0.000 0.445 27 L N -0.931 120.302 121.223 0.015 0.000 2.072 27 L HA -0.135 4.205 4.340 -0.000 0.000 0.205 27 L C 3.096 180.053 176.870 0.146 0.000 1.079 27 L CA 0.956 55.830 54.840 0.056 0.000 0.752 27 L CB -0.721 41.435 42.059 0.162 0.000 0.906 27 L HN 0.427 nan 8.230 nan 0.000 0.436 28 A N 0.697 123.584 122.820 0.110 0.000 1.917 28 A HA -0.241 4.079 4.320 -0.000 0.000 0.219 28 A C 2.047 179.679 177.584 0.080 0.000 1.182 28 A CA 2.037 54.132 52.037 0.097 0.000 0.633 28 A CB -0.598 18.439 19.000 0.062 0.000 0.819 28 A HN 0.457 nan 8.150 nan 0.000 0.448 29 N N -0.179 118.553 118.700 0.054 0.000 2.120 29 N HA -0.135 4.605 4.740 -0.000 0.000 0.188 29 N C 1.745 177.284 175.510 0.048 0.000 1.024 29 N CA 1.785 54.858 53.050 0.039 0.000 0.852 29 N CB -0.491 38.007 38.487 0.018 0.000 1.003 29 N HN 0.570 nan 8.380 nan 0.000 0.424 30 M N 0.092 119.719 119.600 0.046 0.000 2.213 30 M HA -0.076 4.404 4.480 -0.000 0.000 0.263 30 M C 1.496 177.888 176.300 0.154 0.000 1.062 30 M CA 0.918 56.254 55.300 0.061 0.000 1.105 30 M CB -0.128 32.444 32.600 -0.048 0.000 1.385 30 M HN 0.037 nan 8.290 nan 0.000 0.417 31 I N 0.536 121.224 120.570 0.196 0.000 2.315 31 I HA -0.169 4.001 4.170 -0.000 0.000 0.248 31 I C 2.691 178.867 176.117 0.098 0.000 1.117 31 I CA 1.358 62.761 61.300 0.172 0.000 1.404 31 I CB -1.584 36.496 38.000 0.134 0.000 1.071 31 I HN 0.188 nan 8.210 nan 0.000 0.419 32 A N 0.056 122.922 122.820 0.077 0.000 2.019 32 A HA -0.142 4.178 4.320 -0.000 0.000 0.219 32 A C 1.980 179.594 177.584 0.050 0.000 1.164 32 A CA 1.179 53.248 52.037 0.053 0.000 0.644 32 A CB -0.365 18.661 19.000 0.042 0.000 0.805 32 A HN 0.394 nan 8.150 nan 0.000 0.449 33 E N -0.326 119.908 120.200 0.058 0.000 2.479 33 E HA 0.038 4.388 4.350 -0.000 0.000 0.193 33 E C 1.865 178.502 176.600 0.062 0.000 1.049 33 E CA 0.501 56.932 56.400 0.052 0.000 0.870 33 E CB -0.113 29.614 29.700 0.046 0.000 0.944 33 E HN 0.587 nan 8.360 nan 0.000 0.492 34 G N 2.218 111.062 108.800 0.074 0.000 2.446 34 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.217 34 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.217 34 G C 1.535 176.468 174.900 0.056 0.000 1.168 34 G CA 0.496 45.642 45.100 0.077 0.000 0.771 34 G HN 0.206 nan 8.290 nan 0.000 0.551 35 N N 0.735 119.462 118.700 0.044 0.000 2.120 35 N HA -0.069 4.671 4.740 -0.000 0.000 0.188 35 N C 2.204 177.736 175.510 0.037 0.000 1.024 35 N CA 1.104 54.175 53.050 0.035 0.000 0.852 35 N CB -0.265 38.239 38.487 0.028 0.000 1.003 35 N HN 0.373 nan 8.380 nan 0.000 0.424 36 K N 0.643 121.066 120.400 0.038 0.000 2.057 36 K HA -0.069 4.251 4.320 -0.000 0.000 0.207 36 K C 2.139 178.767 176.600 0.046 0.000 1.049 36 K CA 0.804 57.114 56.287 0.038 0.000 0.931 36 K CB -0.035 32.487 32.500 0.036 0.000 0.714 36 K HN 0.118 nan 8.250 nan 0.000 0.440 37 R N 1.098 121.630 120.500 0.055 0.000 2.092 37 R HA -0.068 4.271 4.340 -0.000 0.000 0.231 37 R C 2.094 178.430 176.300 0.060 0.000 1.119 37 R CA 1.026 57.165 56.100 0.065 0.000 0.970 37 R CB -0.146 30.201 30.300 0.078 0.000 0.864 37 R HN 0.123 nan 8.270 nan 0.000 0.440 38 L N 0.641 121.895 121.223 0.052 0.000 2.093 38 L HA -0.178 4.162 4.340 -0.000 0.000 0.208 38 L C 1.961 178.854 176.870 0.040 0.000 1.085 38 L CA 1.135 56.002 54.840 0.044 0.000 0.755 38 L CB -0.453 41.627 42.059 0.036 0.000 0.904 38 L HN 0.233 nan 8.230 nan 0.000 0.435 39 D N 0.314 120.737 120.400 0.038 0.000 2.117 39 D HA -0.167 4.473 4.640 -0.000 0.000 0.197 39 D C 2.289 178.613 176.300 0.040 0.000 0.987 39 D CA 1.317 55.338 54.000 0.035 0.000 0.829 39 D CB 0.036 40.855 40.800 0.031 0.000 0.961 39 D HN 0.332 nan 8.370 nan 0.000 0.460 40 I N 0.514 121.112 120.570 0.048 0.000 2.179 40 I HA -0.227 3.943 4.170 -0.000 0.000 0.242 40 I C 2.477 178.630 176.117 0.059 0.000 1.088 40 I CA 0.613 61.947 61.300 0.058 0.000 1.357 40 I CB -0.119 37.922 38.000 0.069 0.000 1.051 40 I HN -0.120 nan 8.210 nan 0.000 0.409 41 V N 1.140 121.087 119.914 0.054 0.000 2.343 41 V HA -0.292 3.828 4.120 -0.000 0.000 0.247 41 V C 2.213 178.330 176.094 0.038 0.000 1.051 41 V CA 2.251 64.579 62.300 0.046 0.000 1.036 41 V CB -0.922 30.928 31.823 0.046 0.000 0.654 41 V HN 0.486 nan 8.190 nan 0.000 0.451 42 N N 0.342 119.064 118.700 0.036 0.000 2.166 42 N HA -0.168 4.572 4.740 -0.000 0.000 0.186 42 N C 1.944 177.472 175.510 0.030 0.000 1.019 42 N CA 1.484 54.552 53.050 0.030 0.000 0.856 42 N CB -0.187 38.316 38.487 0.026 0.000 0.993 42 N HN 0.398 nan 8.380 nan 0.000 0.426 43 R N -0.240 120.281 120.500 0.035 0.000 2.096 43 R HA 0.018 4.358 4.340 -0.000 0.000 0.235 43 R C 2.158 178.482 176.300 0.040 0.000 1.127 43 R CA 1.267 57.388 56.100 0.035 0.000 0.968 43 R CB -0.262 30.061 30.300 0.039 0.000 0.861 43 R HN 0.335 nan 8.270 nan 0.000 0.440 44 I N 1.195 121.794 120.570 0.049 0.000 2.202 44 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 44 I C 1.579 177.715 176.117 0.032 0.000 1.091 44 I CA 1.103 62.436 61.300 0.054 0.000 1.368 44 I CB -0.365 37.673 38.000 0.063 0.000 1.058 44 I HN 0.165 nan 8.210 nan 0.000 0.410 45 N N 0.629 119.343 118.700 0.023 0.000 2.166 45 N HA -0.139 4.601 4.740 -0.000 0.000 0.186 45 N C 1.905 177.425 175.510 0.017 0.000 1.019 45 N CA 1.415 54.474 53.050 0.015 0.000 0.856 45 N CB -0.489 38.009 38.487 0.017 0.000 0.993 45 N HN 0.201 nan 8.380 nan 0.000 0.426 46 S N 0.515 116.227 115.700 0.020 0.000 2.481 46 S HA 0.079 4.549 4.470 -0.000 0.000 0.231 46 S C 0.913 175.523 174.600 0.017 0.000 0.996 46 S CA 0.452 58.662 58.200 0.017 0.000 0.942 46 S CB 0.036 63.247 63.200 0.018 0.000 0.768 46 S HN 0.380 nan 8.310 nan 0.000 0.520 47 N N 0.265 118.977 118.700 0.020 0.000 2.238 47 N HA 0.330 5.070 4.740 -0.000 0.000 0.235 47 N C 1.075 176.597 175.510 0.021 0.000 1.209 47 N CA 0.318 53.379 53.050 0.019 0.000 0.879 47 N CB 0.681 39.180 38.487 0.020 0.000 1.136 47 N HN 0.264 nan 8.380 nan 0.000 0.517 48 A N 0.828 123.660 122.820 0.020 0.000 1.883 48 A HA -0.138 4.182 4.320 -0.000 0.000 0.217 48 A C 2.349 179.945 177.584 0.021 0.000 1.186 48 A CA 1.731 53.780 52.037 0.021 0.000 0.624 48 A CB -0.487 18.520 19.000 0.012 0.000 0.822 48 A HN 0.209 nan 8.150 nan 0.000 0.444 49 S N -0.245 115.466 115.700 0.018 0.000 2.370 49 S HA -0.078 4.392 4.470 -0.000 0.000 0.226 49 S C 2.267 176.877 174.600 0.018 0.000 1.033 49 S CA 1.315 59.527 58.200 0.019 0.000 1.011 49 S CB -0.470 62.741 63.200 0.018 0.000 0.852 49 S HN 0.815 nan 8.310 nan 0.000 0.457 50 A N 1.287 124.115 122.820 0.014 0.000 1.897 50 A HA 0.030 4.350 4.320 -0.000 0.000 0.215 50 A C 2.068 179.654 177.584 0.004 0.000 1.181 50 A CA 1.010 53.052 52.037 0.009 0.000 0.620 50 A CB -0.654 18.350 19.000 0.007 0.000 0.821 50 A HN 0.466 nan 8.150 nan 0.000 0.443 51 I N -0.487 120.087 120.570 0.007 0.000 2.163 51 I HA -0.232 3.938 4.170 -0.000 0.000 0.243 51 I C 2.364 178.481 176.117 -0.001 0.000 1.085 51 I CA 1.221 62.522 61.300 0.001 0.000 1.347 51 I CB -0.336 37.678 38.000 0.023 0.000 1.044 51 I HN 0.160 nan 8.210 nan 0.000 0.408 52 V N 0.065 119.988 119.914 0.015 0.000 2.244 52 V HA -0.240 3.880 4.120 -0.000 0.000 0.244 52 V C 2.500 178.599 176.094 0.008 0.000 1.042 52 V CA 2.249 64.558 62.300 0.016 0.000 1.006 52 V CB -0.547 31.295 31.823 0.032 0.000 0.641 52 V HN 0.367 nan 8.190 nan 0.000 0.446 53 S N 0.704 116.416 115.700 0.019 0.000 2.382 53 S HA -0.179 4.291 4.470 -0.000 0.000 0.228 53 S C 1.832 176.438 174.600 0.009 0.000 1.027 53 S CA 1.461 59.678 58.200 0.028 0.000 0.991 53 S CB -0.472 62.749 63.200 0.036 0.000 0.823 53 S HN 0.592 nan 8.310 nan 0.000 0.469 54 N N 1.612 120.309 118.700 -0.005 0.000 2.188 54 N HA 0.019 4.759 4.740 -0.000 0.000 0.184 54 N C 1.778 177.259 175.510 -0.049 0.000 1.018 54 N CA 1.056 54.095 53.050 -0.018 0.000 0.858 54 N CB -0.554 37.922 38.487 -0.019 0.000 0.989 54 N HN 0.275 nan 8.380 nan 0.000 0.426 55 S N 0.726 116.388 115.700 -0.063 0.000 2.383 55 S HA 0.014 4.484 4.470 -0.000 0.000 0.227 55 S C 2.074 176.572 174.600 -0.171 0.000 1.026 55 S CA 0.932 59.070 58.200 -0.104 0.000 0.981 55 S CB -0.187 62.955 63.200 -0.096 0.000 0.818 55 S HN 0.485 nan 8.310 nan 0.000 0.472 56 A N 1.950 124.670 122.820 -0.166 0.000 1.898 56 A HA -0.069 4.251 4.320 -0.000 0.000 0.216 56 A C 2.070 179.431 177.584 -0.371 0.000 1.181 56 A CA 1.390 53.211 52.037 -0.360 0.000 0.620 56 A CB -0.539 18.406 19.000 -0.091 0.000 0.819 56 A HN 0.419 nan 8.150 nan 0.000 0.442 57 R N -0.280 120.176 120.500 -0.073 0.000 2.091 57 R HA -0.156 4.184 4.340 -0.000 0.000 0.238 57 R C 2.261 178.544 176.300 -0.030 0.000 1.136 57 R CA 1.569 57.691 56.100 0.036 0.000 0.959 57 R CB -0.399 29.929 30.300 0.047 0.000 0.856 57 R HN 0.446 nan 8.270 nan 0.000 0.437 58 A N 1.024 123.791 122.820 -0.088 0.000 1.898 58 A HA -0.157 4.163 4.320 -0.000 0.000 0.216 58 A C 2.051 179.553 177.584 -0.136 0.000 1.181 58 A CA 1.262 53.248 52.037 -0.086 0.000 0.620 58 A CB -0.567 18.381 19.000 -0.086 0.000 0.819 58 A HN 0.412 nan 8.150 nan 0.000 0.442 59 L N -1.327 119.730 121.223 -0.277 0.000 2.017 59 L HA -0.080 4.260 4.340 -0.000 0.000 0.208 59 L C 2.052 178.773 176.870 -0.248 0.000 1.073 59 L CA 2.054 56.693 54.840 -0.335 0.000 0.745 59 L CB -0.679 41.051 42.059 -0.548 0.000 0.894 59 L HN 0.310 nan 8.230 nan 0.000 0.432 60 F N 0.076 120.024 119.950 -0.005 0.000 2.293 60 F HA 0.044 4.571 4.527 -0.000 0.000 0.300 60 F C 2.502 178.301 175.800 -0.001 0.000 1.086 60 F CA 0.668 58.668 58.000 -0.000 0.000 1.375 60 F CB -1.554 37.450 39.000 0.007 0.000 1.045 60 F HN 0.208 nan 8.300 nan 0.000 0.516 61 A N -0.014 122.879 122.820 0.123 0.000 1.968 61 A HA -0.116 4.204 4.320 -0.000 0.000 0.217 61 A C 2.063 179.671 177.584 0.040 0.000 1.169 61 A CA 1.323 53.403 52.037 0.071 0.000 0.638 61 A CB -0.557 18.467 19.000 0.040 0.000 0.812 61 A HN 0.408 nan 8.150 nan 0.000 0.446 62 E N -0.590 119.618 120.200 0.014 0.000 2.299 62 E HA -0.012 4.338 4.350 -0.000 0.000 0.193 62 E C 0.149 176.760 176.600 0.018 0.000 0.998 62 E CA 0.452 56.853 56.400 0.003 0.000 0.851 62 E CB 0.128 29.814 29.700 -0.024 0.000 0.795 62 E HN 0.623 nan 8.360 nan 0.000 0.492 63 Q N 0.567 120.395 119.800 0.046 0.000 3.122 63 Q HA 0.127 4.467 4.340 -0.000 0.000 0.282 63 Q C -2.130 173.938 176.000 0.114 0.000 0.947 63 Q CA -1.336 54.506 55.803 0.064 0.000 0.812 63 Q CB 1.349 30.120 28.738 0.055 0.000 1.333 63 Q HN 0.085 nan 8.270 nan 0.000 0.430 64 P HA -0.248 nan 4.420 nan 0.000 0.222 64 P C 1.244 178.574 177.300 0.051 0.000 1.147 64 P CA 1.209 64.355 63.100 0.077 0.000 0.790 64 P CB 0.320 32.047 31.700 0.047 0.000 0.780 65 Q N 0.403 120.228 119.800 0.041 0.000 2.291 65 Q HA -0.115 4.225 4.340 -0.000 0.000 0.206 65 Q C 2.078 178.097 176.000 0.032 0.000 0.976 65 Q CA 1.164 56.979 55.803 0.020 0.000 0.875 65 Q CB -1.447 27.299 28.738 0.014 0.000 0.927 65 Q HN 0.316 nan 8.270 nan 0.000 0.450 66 L N 1.102 122.371 121.223 0.076 0.000 2.141 66 L HA -0.086 4.254 4.340 -0.000 0.000 0.209 66 L C 2.460 179.341 176.870 0.018 0.000 1.094 66 L CA 1.021 55.915 54.840 0.089 0.000 0.763 66 L CB -0.525 41.671 42.059 0.228 0.000 0.908 66 L HN 0.300 nan 8.230 nan 0.000 0.437 67 I N -1.411 119.142 120.570 -0.029 0.000 3.860 67 I HA 0.035 4.205 4.170 -0.000 0.000 0.319 67 I C 1.092 177.216 176.117 0.011 0.000 1.279 67 I CA -0.027 61.230 61.300 -0.071 0.000 1.220 67 I CB -0.918 36.951 38.000 -0.218 0.000 1.027 67 I HN 0.327 nan 8.210 nan 0.000 0.428 68 Q N 3.006 122.783 119.800 -0.039 0.000 2.417 68 Q HA 0.362 4.702 4.340 -0.000 0.000 0.241 68 Q C -2.436 173.366 176.000 -0.330 0.000 1.008 68 Q CA -1.801 53.922 55.803 -0.134 0.000 0.901 68 Q CB -0.656 28.017 28.738 -0.109 0.000 1.259 68 Q HN 0.065 nan 8.270 nan 0.000 0.489 69 P HA -0.078 nan 4.420 nan 0.000 0.261 69 P C 0.474 177.494 177.300 -0.466 0.000 1.173 69 P CA 1.928 64.316 63.100 -1.186 0.000 0.760 69 P CB 0.163 31.372 31.700 -0.818 0.000 0.783 70 G N 1.742 110.390 108.800 -0.254 0.000 2.199 70 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.254 70 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.254 70 G C 0.650 175.554 174.900 0.005 0.000 0.982 70 G CA -0.103 44.966 45.100 -0.052 0.000 0.632 70 G HN 0.887 nan 8.290 nan 0.000 0.529 74 Y N 2.609 122.849 120.300 -0.100 0.000 2.309 74 Y HA 0.488 5.038 4.550 -0.000 0.000 0.327 74 Y C 0.603 176.464 175.900 -0.064 0.000 1.172 74 Y CA 1.076 59.120 58.100 -0.093 0.000 1.280 74 Y CB 0.676 39.097 38.460 -0.065 0.000 1.234 74 Y HN 1.343 nan 8.280 nan 0.000 0.512 75 T N 2.047 116.063 114.554 -0.898 0.000 0.541 75 T HA -0.189 4.161 4.350 -0.000 0.000 0.774 75 T C -0.058 174.451 174.700 -0.319 0.000 0.992 75 T CA -0.178 61.511 62.100 -0.686 0.000 4.077 75 T CB -0.966 67.592 68.868 -0.517 0.000 2.303 75 T HN 0.798 nan 8.240 nan 0.000 0.398 76 N N 0.812 119.378 118.700 -0.224 0.000 2.309 76 N HA -0.064 4.676 4.740 -0.000 0.000 0.182 76 N C 2.003 177.456 175.510 -0.095 0.000 1.018 76 N CA 1.388 54.358 53.050 -0.133 0.000 0.876 76 N CB -0.388 38.042 38.487 -0.095 0.000 0.972 76 N HN 0.652 nan 8.380 nan 0.000 0.434 77 R N 1.360 121.800 120.500 -0.099 0.000 2.073 77 R HA 0.012 4.352 4.340 -0.000 0.000 0.234 77 R C 1.890 178.163 176.300 -0.044 0.000 1.134 77 R CA 1.062 57.127 56.100 -0.059 0.000 0.952 77 R CB 0.100 30.366 30.300 -0.056 0.000 0.850 77 R HN 0.170 nan 8.270 nan 0.000 0.433 78 R N -0.164 120.296 120.500 -0.066 0.000 2.090 78 R HA -0.092 4.248 4.340 -0.000 0.000 0.228 78 R C 2.287 178.572 176.300 -0.025 0.000 1.110 78 R CA 1.303 57.384 56.100 -0.032 0.000 0.973 78 R CB -0.379 29.900 30.300 -0.035 0.000 0.869 78 R HN 0.220 nan 8.270 nan 0.000 0.440 79 M N 1.253 120.810 119.600 -0.072 0.000 2.117 79 M HA -0.076 4.404 4.480 -0.000 0.000 0.262 79 M C 2.113 178.418 176.300 0.008 0.000 1.065 79 M CA 1.744 57.005 55.300 -0.066 0.000 1.114 79 M CB -0.420 32.106 32.600 -0.124 0.000 1.361 79 M HN 0.101 nan 8.290 nan 0.000 0.408 80 A N -0.206 122.612 122.820 -0.003 0.000 1.902 80 A HA 0.059 4.379 4.320 -0.000 0.000 0.217 80 A C 2.397 180.007 177.584 0.043 0.000 1.181 80 A CA 2.115 54.163 52.037 0.020 0.000 0.623 80 A CB -1.458 17.545 19.000 0.005 0.000 0.818 80 A HN 0.681 nan 8.150 nan 0.000 0.443 81 A N -1.212 121.634 122.820 0.042 0.000 1.933 81 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 81 A C 2.387 180.028 177.584 0.095 0.000 1.175 81 A CA 1.646 53.722 52.037 0.065 0.000 0.628 81 A CB -1.346 17.690 19.000 0.061 0.000 0.814 81 A HN 0.798 nan 8.150 nan 0.000 0.444 82 C N -0.429 118.933 119.300 0.104 0.000 2.453 82 C HA -0.005 4.455 4.460 -0.000 0.000 0.277 82 C C 2.614 177.686 174.990 0.137 0.000 1.262 82 C CA 1.122 60.224 59.018 0.139 0.000 1.718 82 C CB -1.541 26.320 27.740 0.202 0.000 2.031 82 C HN 0.585 nan 8.230 nan 0.000 0.480 83 L N 0.670 121.972 121.223 0.133 0.000 2.046 83 L HA -0.139 4.201 4.340 -0.000 0.000 0.208 83 L C 3.021 179.943 176.870 0.087 0.000 1.077 83 L CA 1.936 56.842 54.840 0.110 0.000 0.747 83 L CB -0.911 41.206 42.059 0.097 0.000 0.896 83 L HN 0.416 nan 8.230 nan 0.000 0.432 84 R N 0.427 120.976 120.500 0.082 0.000 2.081 84 R HA -0.195 4.145 4.340 -0.000 0.000 0.235 84 R C 1.796 178.152 176.300 0.093 0.000 1.131 84 R CA 2.101 58.247 56.100 0.077 0.000 0.960 84 R CB -0.208 30.134 30.300 0.070 0.000 0.856 84 R HN 0.314 nan 8.270 nan 0.000 0.436 85 D N 0.303 120.772 120.400 0.115 0.000 2.144 85 D HA -0.169 4.471 4.640 -0.000 0.000 0.199 85 D C 1.960 178.336 176.300 0.126 0.000 0.984 85 D CA 1.433 55.518 54.000 0.141 0.000 0.834 85 D CB -0.142 40.781 40.800 0.206 0.000 0.955 85 D HN 0.320 nan 8.370 nan 0.000 0.465 86 M N 0.064 119.725 119.600 0.103 0.000 2.132 86 M HA -0.125 4.355 4.480 -0.000 0.000 0.263 86 M C 2.186 178.535 176.300 0.082 0.000 1.065 86 M CA 1.145 56.496 55.300 0.087 0.000 1.122 86 M CB -0.141 32.494 32.600 0.058 0.000 1.365 86 M HN 0.001 nan 8.290 nan 0.000 0.411 87 E N 1.100 121.342 120.200 0.069 0.000 2.106 87 E HA -0.171 4.179 4.350 -0.000 0.000 0.192 87 E C 1.863 178.485 176.600 0.038 0.000 0.984 87 E CA 1.035 57.463 56.400 0.046 0.000 0.806 87 E CB -0.017 29.706 29.700 0.038 0.000 0.750 87 E HN 0.489 nan 8.360 nan 0.000 0.458 88 I N 0.421 121.039 120.570 0.081 0.000 2.226 88 I HA -0.271 3.899 4.170 -0.000 0.000 0.245 88 I C 2.374 178.596 176.117 0.176 0.000 1.100 88 I CA 0.742 62.125 61.300 0.138 0.000 1.374 88 I CB -0.140 37.971 38.000 0.183 0.000 1.057 88 I HN 0.065 nan 8.210 nan 0.000 0.413 89 V N 0.556 120.552 119.914 0.136 0.000 2.343 89 V HA -0.275 3.845 4.120 -0.000 0.000 0.247 89 V C 2.366 178.485 176.094 0.042 0.000 1.051 89 V CA 1.668 64.039 62.300 0.118 0.000 1.036 89 V CB -0.486 31.415 31.823 0.130 0.000 0.654 89 V HN 0.353 nan 8.190 nan 0.000 0.451 90 L N -0.025 121.223 121.223 0.042 0.000 2.083 90 L HA -0.125 4.215 4.340 -0.000 0.000 0.209 90 L C 2.580 179.338 176.870 -0.187 0.000 1.083 90 L CA 1.863 56.703 54.840 0.000 0.000 0.752 90 L CB -0.633 41.470 42.059 0.073 0.000 0.899 90 L HN 0.182 nan 8.230 nan 0.000 0.433 91 R N -1.900 118.435 120.500 -0.275 0.000 2.073 91 R HA -0.194 4.146 4.340 -0.000 0.000 0.234 91 R C 2.278 177.885 176.300 -1.154 0.000 1.134 91 R CA 1.960 57.658 56.100 -0.670 0.000 0.952 91 R CB -0.700 29.198 30.300 -0.671 0.000 0.850 91 R HN 0.347 nan 8.270 nan 0.000 0.433 92 Y N 0.308 120.235 120.300 -0.623 0.000 2.224 92 Y HA -0.194 4.356 4.550 0.000 0.000 0.289 92 Y C 2.400 178.081 175.900 -0.364 0.000 1.146 92 Y CA 1.009 58.846 58.100 -0.439 0.000 1.182 92 Y CB -0.362 37.999 38.460 -0.165 0.000 0.983 92 Y HN -0.164 nan 8.280 nan 0.000 0.524 93 V N -0.488 119.272 119.914 -0.257 0.000 2.343 93 V HA -0.297 3.823 4.120 -0.000 0.000 0.247 93 V C 2.468 178.358 176.094 -0.341 0.000 1.051 93 V CA 2.110 64.184 62.300 -0.376 0.000 1.036 93 V CB -0.962 30.428 31.823 -0.721 0.000 0.654 93 V HN 0.582 nan 8.190 nan 0.000 0.451 94 S N -0.619 114.884 115.700 -0.329 0.000 2.402 94 S HA -0.222 4.248 4.470 -0.000 0.000 0.229 94 S C 2.016 176.552 174.600 -0.106 0.000 1.021 94 S CA 1.492 59.569 58.200 -0.204 0.000 0.974 94 S CB -0.588 62.499 63.200 -0.189 0.000 0.800 94 S HN 0.561 nan 8.310 nan 0.000 0.484 95 Y N 2.190 122.383 120.300 -0.178 0.000 2.200 95 Y HA 0.247 4.797 4.550 -0.000 0.000 0.290 95 Y C 3.052 178.835 175.900 -0.195 0.000 1.137 95 Y CA -0.152 57.848 58.100 -0.166 0.000 1.163 95 Y CB -1.492 36.860 38.460 -0.179 0.000 0.988 95 Y HN 0.406 nan 8.280 nan 0.000 0.518 96 A N 0.048 122.768 122.820 -0.168 0.000 1.933 96 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 96 A C 2.197 179.466 177.584 -0.526 0.000 1.175 96 A CA 1.939 53.672 52.037 -0.505 0.000 0.628 96 A CB -0.637 17.754 19.000 -1.015 0.000 0.814 96 A HN 0.380 nan 8.150 nan 0.000 0.444 97 E N -0.310 119.712 120.200 -0.296 0.000 2.077 97 E HA -0.154 4.196 4.350 -0.000 0.000 0.193 97 E C 1.616 178.247 176.600 0.051 0.000 0.989 97 E CA 1.288 57.703 56.400 0.026 0.000 0.800 97 E CB -0.310 29.443 29.700 0.088 0.000 0.746 97 E HN 0.429 nan 8.360 nan 0.000 0.452 98 I N 0.162 120.751 120.570 0.031 0.000 2.546 98 I HA 0.028 4.198 4.170 -0.000 0.000 0.255 98 I C 1.878 178.035 176.117 0.067 0.000 1.163 98 I CA 1.166 62.502 61.300 0.060 0.000 1.457 98 I CB -0.541 37.495 38.000 0.060 0.000 1.092 98 I HN 0.182 nan 8.210 nan 0.000 0.434 99 A N -0.070 122.769 122.820 0.032 0.000 2.067 99 A HA 0.294 4.614 4.320 -0.000 0.000 0.217 99 A C 1.967 179.584 177.584 0.055 0.000 1.156 99 A CA 0.760 52.825 52.037 0.046 0.000 0.683 99 A CB -1.071 17.930 19.000 0.003 0.000 0.808 99 A HN 0.762 nan 8.150 nan 0.000 0.455 100 G N -0.853 107.980 108.800 0.055 0.000 2.198 100 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.260 100 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.260 100 G C -0.206 174.756 174.900 0.103 0.000 1.025 100 G CA 0.754 45.915 45.100 0.102 0.000 0.769 100 G HN 0.843 nan 8.290 nan 0.000 0.507 101 D N -1.826 118.600 120.400 0.043 0.000 2.927 101 D HA 0.541 5.181 4.640 -0.000 0.000 0.219 101 D C 1.097 177.350 176.300 -0.078 0.000 1.248 101 D CA 0.260 54.286 54.000 0.044 0.000 0.861 101 D CB 0.775 41.584 40.800 0.015 0.000 1.677 101 D HN 0.276 nan 8.370 nan 0.000 0.511 102 S N 1.480 117.199 115.700 0.032 0.000 2.603 102 S HA -0.055 4.415 4.470 -0.000 0.000 0.220 102 S C 1.895 176.478 174.600 -0.029 0.000 0.967 102 S CA 0.801 58.969 58.200 -0.054 0.000 0.920 102 S CB -0.253 63.048 63.200 0.169 0.000 0.773 102 S HN 0.444 nan 8.310 nan 0.000 0.529 103 S N 1.859 117.555 115.700 -0.007 0.000 2.359 103 S HA -0.168 4.302 4.470 -0.000 0.000 0.223 103 S C 1.847 176.453 174.600 0.010 0.000 1.039 103 S CA 1.425 59.628 58.200 0.004 0.000 1.042 103 S CB -1.238 61.967 63.200 0.008 0.000 0.915 103 S HN 0.530 nan 8.310 nan 0.000 0.439 104 V N 1.247 121.178 119.914 0.028 0.000 2.392 104 V HA -0.089 4.031 4.120 -0.000 0.000 0.249 104 V C 2.410 178.581 176.094 0.128 0.000 1.059 104 V CA 2.122 64.481 62.300 0.098 0.000 1.051 104 V CB -0.661 31.251 31.823 0.147 0.000 0.658 104 V HN 0.624 nan 8.190 nan 0.000 0.455 105 L N 0.603 121.871 121.223 0.075 0.000 2.027 105 L HA -0.082 4.258 4.340 -0.000 0.000 0.206 105 L C 2.175 179.001 176.870 -0.073 0.000 1.074 105 L CA 2.505 57.358 54.840 0.021 0.000 0.745 105 L CB -1.190 40.851 42.059 -0.030 0.000 0.898 105 L HN 0.354 nan 8.230 nan 0.000 0.433 106 D N -0.136 120.242 120.400 -0.037 0.000 2.097 106 D HA -0.160 4.480 4.640 -0.000 0.000 0.195 106 D C 1.754 178.016 176.300 -0.063 0.000 0.989 106 D CA 1.601 55.578 54.000 -0.039 0.000 0.827 106 D CB -0.233 40.562 40.800 -0.008 0.000 0.966 106 D HN 0.438 nan 8.370 nan 0.000 0.456 107 D N 0.224 120.592 120.400 -0.052 0.000 2.120 107 D HA -0.003 4.637 4.640 -0.000 0.000 0.202 107 D C 2.083 178.329 176.300 -0.091 0.000 0.972 107 D CA 0.579 54.546 54.000 -0.055 0.000 0.837 107 D CB -0.124 40.661 40.800 -0.024 0.000 0.989 107 D HN 0.171 nan 8.370 nan 0.000 0.469 108 R N -0.550 119.878 120.500 -0.120 0.000 2.210 108 R HA 0.120 4.460 4.340 -0.000 0.000 0.203 108 R C 1.850 177.899 176.300 -0.419 0.000 1.010 108 R CA 0.307 56.299 56.100 -0.180 0.000 1.008 108 R CB 0.169 30.452 30.300 -0.029 0.000 0.923 108 R HN 0.213 nan 8.270 nan 0.000 0.469 109 C N -0.791 118.201 119.300 -0.513 0.000 2.544 109 C HA 0.289 4.749 4.460 -0.000 0.000 0.475 109 C C 2.003 176.825 174.990 -0.280 0.000 1.360 109 C CA -0.264 58.413 59.018 -0.567 0.000 2.555 109 C CB -0.304 26.861 27.740 -0.957 0.000 3.012 109 C HN 0.332 nan 8.230 nan 0.000 0.552 110 L N 1.375 122.484 121.223 -0.189 0.000 2.341 110 L HA 0.130 4.470 4.340 -0.000 0.000 0.214 110 L C 0.274 177.091 176.870 -0.089 0.000 1.115 110 L CA 0.427 55.204 54.840 -0.105 0.000 0.820 110 L CB -0.775 41.252 42.059 -0.053 0.000 0.944 110 L HN 0.369 nan 8.230 nan 0.000 0.452 111 N N 1.645 120.288 118.700 -0.094 0.000 2.417 111 N HA 0.049 4.789 4.740 -0.000 0.000 0.272 111 N C 1.203 176.665 175.510 -0.080 0.000 1.304 111 N CA 1.248 54.255 53.050 -0.072 0.000 0.906 111 N CB 0.908 39.356 38.487 -0.064 0.000 1.135 111 N HN 0.373 nan 8.380 nan 0.000 0.483 112 G N 1.667 110.428 108.800 -0.065 0.000 2.205 112 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.261 112 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.261 112 G C 0.986 175.822 174.900 -0.107 0.000 0.980 112 G CA 0.331 45.388 45.100 -0.071 0.000 0.632 112 G HN 0.511 nan 8.290 nan 0.000 0.533 113 L N 1.103 122.246 121.223 -0.134 0.000 2.042 113 L HA 0.099 4.439 4.340 -0.000 0.000 0.210 113 L C 2.724 179.482 176.870 -0.187 0.000 1.076 113 L CA 3.053 57.751 54.840 -0.236 0.000 0.749 113 L CB -0.621 41.319 42.059 -0.197 0.000 0.893 113 L HN 0.468 nan 8.230 nan 0.000 0.432 114 R N -0.778 119.702 120.500 -0.034 0.000 2.105 114 R HA -0.214 4.126 4.340 -0.000 0.000 0.239 114 R C 1.967 178.289 176.300 0.036 0.000 1.135 114 R CA 1.772 57.905 56.100 0.054 0.000 0.967 114 R CB 0.007 30.337 30.300 0.050 0.000 0.861 114 R HN 0.396 nan 8.270 nan 0.000 0.442 115 E N -0.708 119.483 120.200 -0.015 0.000 2.072 115 E HA -0.070 4.280 4.350 -0.000 0.000 0.190 115 E C 1.932 178.519 176.600 -0.023 0.000 0.982 115 E CA 1.723 58.117 56.400 -0.010 0.000 0.803 115 E CB -0.330 29.357 29.700 -0.022 0.000 0.755 115 E HN 0.264 nan 8.360 nan 0.000 0.453 116 T N 0.407 114.904 114.554 -0.094 0.000 2.684 116 T HA -0.178 4.172 4.350 -0.000 0.000 0.267 116 T C 1.352 176.021 174.700 -0.051 0.000 1.036 116 T CA 1.425 63.445 62.100 -0.134 0.000 1.148 116 T CB -0.448 68.246 68.868 -0.290 0.000 0.863 116 T HN 0.148 nan 8.240 nan 0.000 0.436 117 Y N 1.698 122.004 120.300 0.009 0.000 2.242 117 Y HA -0.037 4.512 4.550 -0.000 0.000 0.291 117 Y C 2.703 178.612 175.900 0.015 0.000 1.137 117 Y CA 0.318 58.427 58.100 0.015 0.000 1.181 117 Y CB -0.790 37.680 38.460 0.017 0.000 0.989 117 Y HN 0.317 nan 8.280 nan 0.000 0.527 118 Q N -0.572 119.328 119.800 0.167 0.000 2.084 118 Q HA -0.162 4.178 4.340 -0.000 0.000 0.202 118 Q C 2.539 178.583 176.000 0.073 0.000 0.978 118 Q CA 1.499 57.361 55.803 0.098 0.000 0.844 118 Q CB -0.362 28.416 28.738 0.066 0.000 0.898 118 Q HN 0.478 nan 8.270 nan 0.000 0.426 119 A N 0.511 123.366 122.820 0.058 0.000 1.972 119 A HA -0.122 4.198 4.320 -0.000 0.000 0.219 119 A C 1.957 179.574 177.584 0.054 0.000 1.169 119 A CA 1.002 53.064 52.037 0.042 0.000 0.635 119 A CB -0.438 18.575 19.000 0.021 0.000 0.810 119 A HN 0.288 nan 8.150 nan 0.000 0.446 120 L N -1.817 119.455 121.223 0.083 0.000 2.270 120 L HA 0.139 4.479 4.340 -0.000 0.000 0.210 120 L C 1.790 178.710 176.870 0.082 0.000 1.104 120 L CA 0.737 55.631 54.840 0.090 0.000 0.804 120 L CB -0.242 41.901 42.059 0.141 0.000 0.937 120 L HN 0.588 nan 8.230 nan 0.000 0.450 121 G N 0.007 108.859 108.800 0.085 0.000 2.131 121 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.223 121 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.223 121 G C 0.226 175.161 174.900 0.059 0.000 0.990 121 G CA 0.099 45.236 45.100 0.062 0.000 0.671 121 G HN 0.231 nan 8.290 nan 0.000 0.521 122 T N 3.499 118.103 114.554 0.082 0.000 2.794 122 T HA 0.500 4.850 4.350 -0.000 0.000 0.296 122 T C -1.786 172.884 174.700 -0.049 0.000 0.949 122 T CA -0.504 61.602 62.100 0.010 0.000 1.101 122 T CB 1.871 70.745 68.868 0.009 0.000 0.905 122 T HN 0.235 nan 8.240 nan 0.000 0.516 123 P HA 0.143 nan 4.420 nan 0.000 0.269 123 P C 1.063 178.289 177.300 -0.123 0.000 1.263 123 P CA -0.146 62.920 63.100 -0.058 0.000 0.813 123 P CB 0.696 32.377 31.700 -0.033 0.000 0.868 124 G N 3.772 112.521 108.800 -0.085 0.000 2.432 124 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.219 124 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.219 124 G C 1.601 176.463 174.900 -0.064 0.000 1.135 124 G CA 0.911 45.956 45.100 -0.090 0.000 0.767 124 G HN 0.565 nan 8.290 nan 0.000 0.550 125 S N 0.457 116.134 115.700 -0.038 0.000 2.402 125 S HA -0.057 4.413 4.470 -0.000 0.000 0.229 125 S C 2.384 176.956 174.600 -0.047 0.000 1.021 125 S CA 1.684 59.868 58.200 -0.028 0.000 0.974 125 S CB -0.318 62.872 63.200 -0.015 0.000 0.800 125 S HN 0.208 nan 8.310 nan 0.000 0.484 126 S N 1.362 117.023 115.700 -0.064 0.000 2.387 126 S HA 0.031 4.501 4.470 -0.000 0.000 0.226 126 S C 1.904 176.445 174.600 -0.098 0.000 1.026 126 S CA 1.097 59.254 58.200 -0.070 0.000 0.972 126 S CB -0.487 62.683 63.200 -0.051 0.000 0.814 126 S HN 0.452 nan 8.310 nan 0.000 0.477 127 V N 2.102 121.931 119.914 -0.142 0.000 2.427 127 V HA -0.159 3.961 4.120 -0.000 0.000 0.248 127 V C 2.618 178.675 176.094 -0.061 0.000 1.051 127 V CA 1.575 63.788 62.300 -0.146 0.000 1.048 127 V CB -1.197 30.453 31.823 -0.287 0.000 0.666 127 V HN 0.530 nan 8.190 nan 0.000 0.456 128 A N -0.236 122.560 122.820 -0.041 0.000 1.930 128 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 128 A C 2.401 179.972 177.584 -0.021 0.000 1.175 128 A CA 1.865 53.899 52.037 -0.005 0.000 0.627 128 A CB -0.582 18.420 19.000 0.003 0.000 0.815 128 A HN 0.330 nan 8.150 nan 0.000 0.443 129 V N -0.165 119.722 119.914 -0.046 0.000 2.343 129 V HA -0.247 3.873 4.120 -0.000 0.000 0.247 129 V C 3.063 179.109 176.094 -0.080 0.000 1.051 129 V CA 1.872 64.135 62.300 -0.062 0.000 1.036 129 V CB -1.146 30.634 31.823 -0.071 0.000 0.654 129 V HN 0.619 nan 8.190 nan 0.000 0.451 130 A N -0.017 122.749 122.820 -0.091 0.000 1.883 130 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 130 A C 2.161 179.711 177.584 -0.057 0.000 1.186 130 A CA 2.155 54.131 52.037 -0.102 0.000 0.624 130 A CB -0.583 18.355 19.000 -0.103 0.000 0.822 130 A HN 0.517 nan 8.150 nan 0.000 0.444 131 I N -0.806 119.759 120.570 -0.008 0.000 2.226 131 I HA -0.222 3.947 4.170 -0.000 0.000 0.245 131 I C 2.523 178.619 176.117 -0.034 0.000 1.100 131 I CA 1.706 63.037 61.300 0.052 0.000 1.374 131 I CB -0.252 37.823 38.000 0.126 0.000 1.057 131 I HN 0.394 nan 8.210 nan 0.000 0.413 132 E N 1.576 121.743 120.200 -0.055 0.000 2.110 132 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 132 E C 2.023 178.524 176.600 -0.166 0.000 0.988 132 E CA 1.549 57.888 56.400 -0.103 0.000 0.804 132 E CB -0.023 29.639 29.700 -0.064 0.000 0.745 132 E HN 0.297 nan 8.360 nan 0.000 0.458 133 K N -0.498 119.818 120.400 -0.140 0.000 2.097 133 K HA -0.041 4.279 4.320 -0.000 0.000 0.205 133 K C 2.232 178.715 176.600 -0.195 0.000 1.050 133 K CA 1.490 57.688 56.287 -0.148 0.000 0.938 133 K CB -0.133 32.293 32.500 -0.124 0.000 0.718 133 K HN 0.253 nan 8.250 nan 0.000 0.442 134 M N 0.887 120.361 119.600 -0.210 0.000 2.175 134 M HA -0.151 4.329 4.480 -0.000 0.000 0.264 134 M C 2.351 178.270 176.300 -0.635 0.000 1.063 134 M CA 1.359 56.510 55.300 -0.248 0.000 1.119 134 M CB -0.216 32.350 32.600 -0.057 0.000 1.377 134 M HN 0.067 nan 8.290 nan 0.000 0.415 135 K N 1.194 120.988 120.400 -1.009 0.000 2.026 135 K HA -0.208 4.112 4.320 -0.000 0.000 0.208 135 K C 1.522 177.759 176.600 -0.604 0.000 1.048 135 K CA 1.822 57.227 56.287 -1.469 0.000 0.929 135 K CB -0.085 31.873 32.500 -0.903 0.000 0.713 135 K HN 0.363 nan 8.250 nan 0.000 0.439 136 E N 0.141 120.127 120.200 -0.355 0.000 2.085 136 E HA -0.187 4.163 4.350 -0.000 0.000 0.194 136 E C 1.976 178.481 176.600 -0.159 0.000 0.994 136 E CA 1.314 57.596 56.400 -0.197 0.000 0.801 136 E CB -0.158 29.459 29.700 -0.139 0.000 0.743 136 E HN 0.478 nan 8.360 nan 0.000 0.453 137 A N 0.674 123.392 122.820 -0.169 0.000 1.930 137 A HA -0.147 4.173 4.320 -0.000 0.000 0.217 137 A C 2.295 179.832 177.584 -0.079 0.000 1.175 137 A CA 1.527 53.501 52.037 -0.104 0.000 0.627 137 A CB -0.288 18.659 19.000 -0.089 0.000 0.815 137 A HN 0.119 nan 8.150 nan 0.000 0.443 138 S N -0.442 115.187 115.700 -0.119 0.000 2.371 138 S HA -0.089 4.381 4.470 -0.000 0.000 0.224 138 S C 1.856 176.467 174.600 0.018 0.000 1.029 138 S CA 1.289 59.484 58.200 -0.009 0.000 0.978 138 S CB -0.385 62.882 63.200 0.111 0.000 0.833 138 S HN 0.320 nan 8.310 nan 0.000 0.466 139 V N 1.730 121.629 119.914 -0.026 0.000 2.490 139 V HA -0.136 3.984 4.120 -0.000 0.000 0.250 139 V C 2.606 178.698 176.094 -0.003 0.000 1.061 139 V CA 1.866 64.169 62.300 0.006 0.000 1.064 139 V CB -0.784 31.027 31.823 -0.019 0.000 0.670 139 V HN 0.589 nan 8.190 nan 0.000 0.461 140 S N -0.319 115.366 115.700 -0.025 0.000 2.368 140 S HA -0.228 4.242 4.470 -0.000 0.000 0.224 140 S C 1.802 176.400 174.600 -0.004 0.000 1.029 140 S CA 1.730 59.919 58.200 -0.018 0.000 0.988 140 S CB -0.380 62.803 63.200 -0.029 0.000 0.838 140 S HN 0.631 nan 8.310 nan 0.000 0.462 141 D N 1.325 121.727 120.400 0.002 0.000 2.117 141 D HA 0.017 4.657 4.640 -0.000 0.000 0.198 141 D C 2.236 178.549 176.300 0.023 0.000 0.982 141 D CA 1.276 55.284 54.000 0.013 0.000 0.828 141 D CB -0.512 40.300 40.800 0.020 0.000 0.967 141 D HN 0.537 nan 8.370 nan 0.000 0.464 142 A N 1.065 123.905 122.820 0.033 0.000 1.972 142 A HA -0.151 4.169 4.320 -0.000 0.000 0.219 142 A C 1.855 179.456 177.584 0.027 0.000 1.169 142 A CA 1.102 53.162 52.037 0.040 0.000 0.635 142 A CB -0.256 18.779 19.000 0.059 0.000 0.810 142 A HN 0.112 nan 8.150 nan 0.000 0.446 143 N N 0.399 119.110 118.700 0.019 0.000 2.461 143 N HA -0.029 4.711 4.740 -0.000 0.000 0.188 143 N C -0.259 175.257 175.510 0.010 0.000 1.134 143 N CA 0.291 53.349 53.050 0.013 0.000 0.878 143 N CB -0.012 38.479 38.487 0.006 0.000 0.972 143 N HN 0.439 nan 8.380 nan 0.000 0.456 144 D N 0.330 120.736 120.400 0.011 0.000 2.317 144 D HA 0.070 4.710 4.640 -0.000 0.000 0.252 144 D C 0.969 177.275 176.300 0.011 0.000 1.174 144 D CA -0.068 53.938 54.000 0.009 0.000 0.866 144 D CB 0.967 41.771 40.800 0.007 0.000 1.127 144 D HN 0.076 nan 8.370 nan 0.000 0.467 145 S N 1.985 117.691 115.700 0.009 0.000 2.489 145 S HA -0.070 4.400 4.470 -0.000 0.000 0.228 145 S C 1.168 175.774 174.600 0.010 0.000 0.995 145 S CA -0.276 57.930 58.200 0.010 0.000 0.934 145 S CB -0.098 63.108 63.200 0.009 0.000 0.771 145 S HN 0.368 nan 8.310 nan 0.000 0.522 146 S N 1.190 116.895 115.700 0.008 0.000 2.596 146 S HA 0.387 4.857 4.470 -0.000 0.000 0.298 146 S C 1.433 176.039 174.600 0.010 0.000 1.255 146 S CA 0.788 58.992 58.200 0.008 0.000 1.083 146 S CB -0.595 62.609 63.200 0.007 0.000 0.837 146 S HN 1.336 nan 8.310 nan 0.000 0.499 147 G N 3.262 112.068 108.800 0.010 0.000 2.258 147 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.233 147 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.233 147 G C 0.257 175.164 174.900 0.012 0.000 1.006 147 G CA 0.448 45.554 45.100 0.011 0.000 0.620 147 G HN 1.537 nan 8.290 nan 0.000 0.511 148 T N -0.846 113.716 114.554 0.012 0.000 2.930 148 T HA 0.713 5.063 4.350 -0.000 0.000 0.290 148 T C -3.056 171.651 174.700 0.012 0.000 1.052 148 T CA -1.587 60.521 62.100 0.013 0.000 1.017 148 T CB 2.710 71.588 68.868 0.016 0.000 1.137 148 T HN 0.076 nan 8.240 nan 0.000 0.511 149 P HA 0.341 nan 4.420 nan 0.000 0.271 149 P C -0.392 176.915 177.300 0.011 0.000 1.216 149 P CA -0.292 62.815 63.100 0.011 0.000 0.771 149 P CB 0.410 32.117 31.700 0.011 0.000 0.864 150 S N 1.167 116.873 115.700 0.009 0.000 2.560 150 S HA 0.530 5.000 4.470 -0.000 0.000 0.284 150 S C 0.583 175.189 174.600 0.010 0.000 1.327 150 S CA 0.562 58.768 58.200 0.009 0.000 1.055 150 S CB 0.150 63.354 63.200 0.007 0.000 0.868 150 S HN 0.759 nan 8.310 nan 0.000 0.506 151 G N 1.325 110.131 108.800 0.010 0.000 2.441 151 G HA2 0.395 4.355 3.960 -0.000 0.000 0.294 151 G HA3 0.395 4.355 3.960 -0.000 0.000 0.294 151 G C -2.160 172.746 174.900 0.011 0.000 1.393 151 G CA -0.843 44.264 45.100 0.011 0.000 0.796 151 G HN 0.546 nan 8.290 nan 0.000 0.494 152 D N -0.934 119.473 120.400 0.011 0.000 2.280 152 D HA 0.505 5.145 4.640 -0.000 0.000 0.243 152 D C 0.615 176.923 176.300 0.013 0.000 1.129 152 D CA -0.361 53.645 54.000 0.010 0.000 0.848 152 D CB 0.963 41.767 40.800 0.008 0.000 1.107 152 D HN 0.341 nan 8.370 nan 0.000 0.471 153 C N 2.689 121.997 119.300 0.014 0.000 3.125 153 C HA 0.098 4.558 4.460 -0.000 0.000 0.284 153 C C 2.243 177.242 174.990 0.014 0.000 1.386 153 C CA 0.206 59.235 59.018 0.017 0.000 1.763 153 C CB -1.439 26.314 27.740 0.022 0.000 2.377 153 C HN 0.769 nan 8.230 nan 0.000 0.620 154 S N 1.194 116.899 115.700 0.009 0.000 2.387 154 S HA -0.193 4.277 4.470 -0.000 0.000 0.230 154 S C 1.771 176.371 174.600 0.000 0.000 1.035 154 S CA 2.189 60.392 58.200 0.004 0.000 1.014 154 S CB -0.476 62.725 63.200 0.001 0.000 0.836 154 S HN 0.555 nan 8.310 nan 0.000 0.466 155 S N 2.232 117.932 115.700 0.000 0.000 2.348 155 S HA 0.085 4.555 4.470 -0.000 0.000 0.221 155 S C 1.858 176.454 174.600 -0.006 0.000 1.033 155 S CA 1.518 59.714 58.200 -0.006 0.000 1.010 155 S CB -0.640 62.558 63.200 -0.003 0.000 0.891 155 S HN 0.491 nan 8.310 nan 0.000 0.442 156 L N 1.066 122.294 121.223 0.010 0.000 2.083 156 L HA -0.110 4.229 4.340 -0.000 0.000 0.209 156 L C 2.513 179.398 176.870 0.026 0.000 1.083 156 L CA 1.032 55.886 54.840 0.024 0.000 0.752 156 L CB -0.579 41.504 42.059 0.040 0.000 0.899 156 L HN 0.257 nan 8.230 nan 0.000 0.433 157 S N -0.245 115.469 115.700 0.024 0.000 2.387 157 S HA -0.074 4.396 4.470 -0.000 0.000 0.226 157 S C 2.201 176.811 174.600 0.016 0.000 1.026 157 S CA 0.987 59.207 58.200 0.033 0.000 0.972 157 S CB -0.191 63.026 63.200 0.027 0.000 0.814 157 S HN 0.480 nan 8.310 nan 0.000 0.477 158 A N 1.660 124.476 122.820 -0.008 0.000 1.873 158 A HA -0.146 4.174 4.320 -0.000 0.000 0.215 158 A C 2.038 179.577 177.584 -0.076 0.000 1.186 158 A CA 1.646 53.665 52.037 -0.030 0.000 0.616 158 A CB -0.633 18.346 19.000 -0.034 0.000 0.823 158 A HN 0.576 nan 8.150 nan 0.000 0.442 159 E N -0.486 119.652 120.200 -0.104 0.000 2.085 159 E HA -0.224 4.126 4.350 -0.000 0.000 0.194 159 E C 1.916 178.305 176.600 -0.351 0.000 0.994 159 E CA 1.478 57.730 56.400 -0.247 0.000 0.801 159 E CB -0.212 29.395 29.700 -0.155 0.000 0.743 159 E HN 0.464 nan 8.360 nan 0.000 0.453 160 L N 0.570 121.749 121.223 -0.073 0.000 2.046 160 L HA -0.026 4.314 4.340 -0.000 0.000 0.208 160 L C 2.263 179.216 176.870 0.139 0.000 1.077 160 L CA 2.438 57.335 54.840 0.094 0.000 0.747 160 L CB -0.961 41.207 42.059 0.183 0.000 0.896 160 L HN 0.185 nan 8.230 nan 0.000 0.432 161 G N -1.794 107.070 108.800 0.107 0.000 2.442 161 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.219 161 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.219 161 G C 1.428 176.376 174.900 0.081 0.000 1.141 161 G CA 1.219 46.406 45.100 0.146 0.000 0.763 161 G HN 0.454 nan 8.290 nan 0.000 0.554 162 T N 0.422 114.923 114.554 -0.088 0.000 2.788 162 T HA -0.109 4.241 4.350 -0.000 0.000 0.268 162 T C 2.089 176.746 174.700 -0.072 0.000 1.044 162 T CA 1.256 63.277 62.100 -0.133 0.000 1.139 162 T CB -0.306 68.396 68.868 -0.276 0.000 0.867 162 T HN 0.348 nan 8.240 nan 0.000 0.454 163 Y N 0.317 120.627 120.300 0.016 0.000 2.181 163 Y HA 0.041 4.591 4.550 -0.000 0.000 0.288 163 Y C 2.045 177.912 175.900 -0.055 0.000 1.146 163 Y CA -0.011 58.055 58.100 -0.057 0.000 1.164 163 Y CB -1.058 37.310 38.460 -0.153 0.000 0.982 163 Y HN 0.188 nan 8.280 nan 0.000 0.515 164 F N 0.518 120.559 119.950 0.151 0.000 2.134 164 F HA -0.188 4.339 4.527 -0.000 0.000 0.299 164 F C 2.067 177.905 175.800 0.062 0.000 1.097 164 F CA 1.519 59.572 58.000 0.089 0.000 1.264 164 F CB -0.518 38.514 39.000 0.053 0.000 1.001 164 F HN 0.034 nan 8.300 nan 0.000 0.479 165 D N -0.244 120.296 120.400 0.233 0.000 2.144 165 D HA -0.136 4.504 4.640 -0.000 0.000 0.199 165 D C 2.346 178.709 176.300 0.106 0.000 0.984 165 D CA 0.974 55.053 54.000 0.132 0.000 0.834 165 D CB -0.344 40.503 40.800 0.078 0.000 0.955 165 D HN 0.249 nan 8.370 nan 0.000 0.465 166 R N 0.495 121.060 120.500 0.108 0.000 2.096 166 R HA -0.048 4.292 4.340 -0.000 0.000 0.235 166 R C 2.247 178.597 176.300 0.084 0.000 1.127 166 R CA 1.233 57.387 56.100 0.090 0.000 0.968 166 R CB -0.169 30.198 30.300 0.112 0.000 0.861 166 R HN 0.104 nan 8.270 nan 0.000 0.440 167 A N 0.976 123.858 122.820 0.103 0.000 1.897 167 A HA -0.040 4.280 4.320 -0.000 0.000 0.215 167 A C 2.334 179.981 177.584 0.105 0.000 1.181 167 A CA 1.444 53.539 52.037 0.096 0.000 0.620 167 A CB -0.558 18.508 19.000 0.110 0.000 0.821 167 A HN 0.379 nan 8.150 nan 0.000 0.443 168 A N -0.712 122.178 122.820 0.116 0.000 1.972 168 A HA -0.068 4.252 4.320 -0.000 0.000 0.219 168 A C 2.429 180.053 177.584 0.068 0.000 1.169 168 A CA 2.087 54.177 52.037 0.089 0.000 0.635 168 A CB -0.724 18.324 19.000 0.080 0.000 0.810 168 A HN 0.429 nan 8.150 nan 0.000 0.446 169 S N -0.562 115.175 115.700 0.063 0.000 2.357 169 S HA 0.056 4.526 4.470 -0.000 0.000 0.221 169 S C 2.314 176.945 174.600 0.051 0.000 1.031 169 S CA 0.976 59.206 58.200 0.049 0.000 0.982 169 S CB -0.376 62.849 63.200 0.042 0.000 0.853 169 S HN 0.784 nan 8.310 nan 0.000 0.458 170 A N 1.283 124.136 122.820 0.055 0.000 1.972 170 A HA -0.068 4.252 4.320 -0.000 0.000 0.219 170 A C 2.221 179.850 177.584 0.074 0.000 1.169 170 A CA 1.653 53.720 52.037 0.050 0.000 0.635 170 A CB -0.816 18.205 19.000 0.035 0.000 0.810 170 A HN 0.558 nan 8.150 nan 0.000 0.446 171 V N -3.042 116.938 119.914 0.110 0.000 3.380 171 V HA 0.152 4.272 4.120 -0.000 0.000 0.268 171 V C 1.024 177.211 176.094 0.155 0.000 1.168 171 V CA 1.048 63.464 62.300 0.193 0.000 1.156 171 V CB -0.902 31.069 31.823 0.247 0.000 0.785 171 V HN 0.408 nan 8.190 nan 0.000 0.487 172 S N 0.000 115.754 115.700 0.089 0.000 2.498 172 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 172 S CA 0.000 58.238 58.200 0.063 0.000 1.107 172 S CB 0.000 63.224 63.200 0.040 0.000 0.593 172 S HN 0.000 nan 8.310 nan 0.000 0.517