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 3kp7_1_B DATA FIRST_RESID 1 DATA SEQUENCE MVRRIEDHIS FLEKFINDVN TLTAKLLKDL QTEYGISAEQ SHVLNMLSIE DATA SEQUENCE ALTVGQITEK QGVNKAAVSR RVKKLLNAEL VKLEXXXXXX XXXLKIIKLS DATA SEQUENCE NKGKKYIKER KAIMSHIASD MTSDFDSKEI EKVRQVLEII DYRIQSYTSK DATA SEQUENCE L 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 0.000 176.299 176.300 -0.002 0.000 1.140 1 M CA 0.000 55.300 55.300 -0.000 0.000 0.988 1 M CB 0.000 32.605 32.600 0.009 0.000 1.302 2 V N 0.072 119.984 119.914 -0.004 0.000 2.237 2 V HA -0.109 4.011 4.120 -0.000 0.000 0.245 2 V C 2.015 178.102 176.094 -0.012 0.000 1.046 2 V CA 2.334 64.632 62.300 -0.003 0.000 1.007 2 V CB -1.264 30.558 31.823 -0.002 0.000 0.638 2 V HN 0.551 nan 8.190 nan 0.000 0.445 3 R N -0.149 120.339 120.500 -0.021 0.000 2.293 3 R HA -0.100 4.240 4.340 -0.000 0.000 0.219 3 R C 2.421 178.683 176.300 -0.064 0.000 1.091 3 R CA 1.403 57.483 56.100 -0.033 0.000 1.004 3 R CB -0.330 29.951 30.300 -0.032 0.000 0.865 3 R HN 0.566 nan 8.270 nan 0.000 0.469 4 R N 1.243 121.703 120.500 -0.067 0.000 2.051 4 R HA -0.073 4.267 4.340 -0.000 0.000 0.225 4 R C 1.907 178.116 176.300 -0.151 0.000 1.155 4 R CA 1.467 57.489 56.100 -0.129 0.000 0.945 4 R CB -0.356 29.906 30.300 -0.063 0.000 0.840 4 R HN 0.126 nan 8.270 nan 0.000 0.432 5 I N 0.008 120.583 120.570 0.008 0.000 2.394 5 I HA -0.043 4.127 4.170 -0.000 0.000 0.251 5 I C 1.644 177.801 176.117 0.066 0.000 1.136 5 I CA 1.375 62.742 61.300 0.112 0.000 1.425 5 I CB -0.818 37.240 38.000 0.097 0.000 1.079 5 I HN 0.193 nan 8.210 nan 0.000 0.425 6 E N 0.676 120.884 120.200 0.012 0.000 2.204 6 E HA -0.233 4.117 4.350 -0.000 0.000 0.195 6 E C 1.827 178.433 176.600 0.010 0.000 0.990 6 E CA 1.193 57.601 56.400 0.014 0.000 0.821 6 E CB -0.213 29.488 29.700 0.001 0.000 0.750 6 E HN 0.651 nan 8.360 nan 0.000 0.477 7 D N -0.085 120.284 120.400 -0.052 0.000 2.162 7 D HA -0.150 4.490 4.640 -0.000 0.000 0.203 7 D C 1.692 178.010 176.300 0.030 0.000 0.967 7 D CA 0.766 54.732 54.000 -0.058 0.000 0.840 7 D CB 0.200 40.903 40.800 -0.163 0.000 0.972 7 D HN 0.246 nan 8.370 nan 0.000 0.482 8 H N 0.595 119.714 119.070 0.081 0.000 2.353 8 H HA -0.094 4.462 4.556 -0.000 0.000 0.300 8 H C 2.284 177.717 175.328 0.174 0.000 1.090 8 H CA 0.611 56.735 56.048 0.126 0.000 1.327 8 H CB -0.125 29.674 29.762 0.061 0.000 1.383 8 H HN 0.245 nan 8.280 nan 0.000 0.508 9 I N 0.658 121.361 120.570 0.222 0.000 2.179 9 I HA -0.214 3.956 4.170 -0.000 0.000 0.242 9 I C 2.393 178.573 176.117 0.105 0.000 1.088 9 I CA 1.044 62.423 61.300 0.132 0.000 1.357 9 I CB -1.073 36.973 38.000 0.078 0.000 1.051 9 I HN 0.092 nan 8.210 nan 0.000 0.409 10 S N 0.866 116.627 115.700 0.102 0.000 2.368 10 S HA -0.214 4.256 4.470 -0.000 0.000 0.225 10 S C 1.920 176.570 174.600 0.083 0.000 1.030 10 S CA 1.321 59.566 58.200 0.075 0.000 0.999 10 S CB -0.645 62.597 63.200 0.069 0.000 0.844 10 S HN 0.473 nan 8.310 nan 0.000 0.459 11 F N 2.225 122.210 119.950 0.057 0.000 2.146 11 F HA -0.026 4.501 4.527 -0.000 0.000 0.298 11 F C 1.878 177.741 175.800 0.106 0.000 1.096 11 F CA 0.894 58.938 58.000 0.072 0.000 1.275 11 F CB -0.505 38.535 39.000 0.067 0.000 1.008 11 F HN 0.134 nan 8.300 nan 0.000 0.480 12 L N 0.957 122.089 121.223 -0.152 0.000 2.083 12 L HA -0.150 4.190 4.340 -0.000 0.000 0.209 12 L C 2.191 178.996 176.870 -0.109 0.000 1.083 12 L CA 1.884 56.623 54.840 -0.168 0.000 0.752 12 L CB -0.884 41.219 42.059 0.073 0.000 0.899 12 L HN 0.237 nan 8.230 nan 0.000 0.433 13 E N -0.607 119.553 120.200 -0.066 0.000 2.110 13 E HA -0.287 4.063 4.350 -0.000 0.000 0.193 13 E C 2.079 178.631 176.600 -0.080 0.000 0.988 13 E CA 1.347 57.720 56.400 -0.045 0.000 0.804 13 E CB -0.134 29.554 29.700 -0.020 0.000 0.745 13 E HN 0.460 nan 8.360 nan 0.000 0.458 14 K N 0.408 120.730 120.400 -0.130 0.000 2.103 14 K HA -0.139 4.181 4.320 -0.000 0.000 0.204 14 K C 1.954 178.477 176.600 -0.130 0.000 1.052 14 K CA 0.741 56.958 56.287 -0.118 0.000 0.945 14 K CB -0.099 32.344 32.500 -0.094 0.000 0.722 14 K HN 0.046 nan 8.250 nan 0.000 0.443 15 F N 1.480 121.151 119.950 -0.465 0.000 2.146 15 F HA -0.081 4.446 4.527 -0.000 0.000 0.298 15 F C 1.642 177.334 175.800 -0.180 0.000 1.096 15 F CA 1.221 58.996 58.000 -0.375 0.000 1.275 15 F CB -0.100 38.560 39.000 -0.567 0.000 1.008 15 F HN -0.052 nan 8.300 nan 0.000 0.480 16 I N 0.624 121.115 120.570 -0.132 0.000 2.226 16 I HA -0.343 3.827 4.170 -0.000 0.000 0.245 16 I C 1.870 177.876 176.117 -0.185 0.000 1.100 16 I CA 1.877 63.063 61.300 -0.189 0.000 1.374 16 I CB -0.624 37.344 38.000 -0.053 0.000 1.057 16 I HN 0.244 nan 8.210 nan 0.000 0.413 17 N N 0.475 119.098 118.700 -0.129 0.000 2.188 17 N HA -0.178 4.562 4.740 -0.000 0.000 0.184 17 N C 1.230 176.668 175.510 -0.119 0.000 1.018 17 N CA 1.127 54.117 53.050 -0.101 0.000 0.858 17 N CB -0.039 38.408 38.487 -0.066 0.000 0.989 17 N HN 0.296 nan 8.380 nan 0.000 0.426 18 D N 0.451 120.763 120.400 -0.146 0.000 2.178 18 D HA -0.067 4.573 4.640 -0.000 0.000 0.202 18 D C 2.001 178.187 176.300 -0.190 0.000 0.974 18 D CA 0.586 54.506 54.000 -0.134 0.000 0.841 18 D CB -0.174 40.569 40.800 -0.095 0.000 0.953 18 D HN 0.086 nan 8.370 nan 0.000 0.478 19 V N 1.666 121.387 119.914 -0.321 0.000 2.379 19 V HA -0.185 3.935 4.120 -0.000 0.000 0.245 19 V C 2.021 178.012 176.094 -0.171 0.000 1.044 19 V CA 1.274 63.386 62.300 -0.314 0.000 1.036 19 V CB -0.386 31.144 31.823 -0.488 0.000 0.664 19 V HN 0.110 nan 8.190 nan 0.000 0.453 20 N N 0.269 118.885 118.700 -0.141 0.000 2.120 20 N HA -0.141 4.599 4.740 -0.000 0.000 0.188 20 N C 1.900 177.375 175.510 -0.058 0.000 1.024 20 N CA 1.993 54.997 53.050 -0.077 0.000 0.852 20 N CB -0.753 37.696 38.487 -0.064 0.000 1.003 20 N HN 0.428 nan 8.380 nan 0.000 0.424 21 T N 1.396 115.911 114.554 -0.065 0.000 2.788 21 T HA -0.077 4.273 4.350 -0.000 0.000 0.268 21 T C 1.919 176.597 174.700 -0.037 0.000 1.044 21 T CA 0.578 62.652 62.100 -0.044 0.000 1.139 21 T CB -0.223 68.621 68.868 -0.041 0.000 0.867 21 T HN 0.101 nan 8.240 nan 0.000 0.454 22 L N 0.853 122.046 121.223 -0.051 0.000 2.131 22 L HA 0.045 4.385 4.340 -0.000 0.000 0.206 22 L C 2.433 179.284 176.870 -0.032 0.000 1.087 22 L CA 1.676 56.493 54.840 -0.039 0.000 0.767 22 L CB -1.062 40.967 42.059 -0.050 0.000 0.917 22 L HN 0.112 nan 8.230 nan 0.000 0.441 23 T N 0.080 114.610 114.554 -0.040 0.000 2.708 23 T HA -0.144 4.206 4.350 -0.000 0.000 0.266 23 T C 1.940 176.636 174.700 -0.007 0.000 1.037 23 T CA 1.416 63.501 62.100 -0.025 0.000 1.146 23 T CB -0.576 68.276 68.868 -0.026 0.000 0.865 23 T HN 0.514 nan 8.240 nan 0.000 0.435 24 A N 1.794 124.610 122.820 -0.005 0.000 1.883 24 A HA -0.184 4.136 4.320 -0.000 0.000 0.217 24 A C 2.276 179.865 177.584 0.008 0.000 1.186 24 A CA 1.784 53.825 52.037 0.006 0.000 0.624 24 A CB -0.516 18.484 19.000 -0.000 0.000 0.822 24 A HN 0.439 nan 8.150 nan 0.000 0.444 25 K N -0.625 119.775 120.400 0.001 0.000 2.057 25 K HA -0.060 4.260 4.320 -0.000 0.000 0.207 25 K C 1.746 178.352 176.600 0.010 0.000 1.049 25 K CA 1.492 57.782 56.287 0.006 0.000 0.931 25 K CB -0.380 32.121 32.500 0.001 0.000 0.714 25 K HN 0.502 nan 8.250 nan 0.000 0.440 26 L N 0.685 121.912 121.223 0.006 0.000 2.376 26 L HA -0.089 4.251 4.340 -0.000 0.000 0.219 26 L C 1.649 178.527 176.870 0.013 0.000 1.133 26 L CA 0.649 55.495 54.840 0.009 0.000 0.816 26 L CB -0.054 42.006 42.059 0.002 0.000 0.933 26 L HN 0.147 nan 8.230 nan 0.000 0.449 27 L N -1.403 119.833 121.223 0.020 0.000 2.766 27 L HA 0.094 4.434 4.340 -0.000 0.000 0.242 27 L C 2.114 179.019 176.870 0.059 0.000 1.136 27 L CA -0.063 54.800 54.840 0.038 0.000 0.933 27 L CB -0.021 42.065 42.059 0.045 0.000 1.241 27 L HN 0.111 nan 8.230 nan 0.000 0.522 28 K N 1.059 121.485 120.400 0.044 0.000 2.032 28 K HA -0.215 4.105 4.320 -0.000 0.000 0.209 28 K C 1.272 177.907 176.600 0.059 0.000 1.048 28 K CA 2.030 58.343 56.287 0.045 0.000 0.927 28 K CB 0.178 32.696 32.500 0.030 0.000 0.712 28 K HN 0.227 nan 8.250 nan 0.000 0.441 29 D N 0.740 121.175 120.400 0.058 0.000 2.117 29 D HA -0.162 4.478 4.640 -0.000 0.000 0.197 29 D C 1.854 178.220 176.300 0.111 0.000 0.987 29 D CA 0.680 54.722 54.000 0.069 0.000 0.829 29 D CB -0.190 40.642 40.800 0.053 0.000 0.961 29 D HN 0.123 nan 8.370 nan 0.000 0.460 30 L N 0.883 122.183 121.223 0.129 0.000 1.994 30 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 30 L C 2.151 179.196 176.870 0.291 0.000 1.071 30 L CA 1.763 56.730 54.840 0.212 0.000 0.745 30 L CB -0.517 41.627 42.059 0.142 0.000 0.892 30 L HN -0.036 nan 8.230 nan 0.000 0.431 31 Q N -1.561 118.364 119.800 0.208 0.000 2.124 31 Q HA -0.196 4.144 4.340 -0.000 0.000 0.202 31 Q C 2.102 178.172 176.000 0.117 0.000 0.977 31 Q CA 2.054 57.935 55.803 0.130 0.000 0.850 31 Q CB -0.338 28.444 28.738 0.074 0.000 0.901 31 Q HN 0.508 nan 8.270 nan 0.000 0.429 32 T N 1.021 115.639 114.554 0.107 0.000 2.674 32 T HA -0.214 4.136 4.350 -0.000 0.000 0.265 32 T C 1.676 176.430 174.700 0.090 0.000 1.039 32 T CA 1.754 63.900 62.100 0.076 0.000 1.150 32 T CB -0.192 68.712 68.868 0.060 0.000 0.864 32 T HN 0.552 nan 8.240 nan 0.000 0.427 33 E N -0.657 119.623 120.200 0.133 0.000 2.338 33 E HA -0.114 4.236 4.350 -0.000 0.000 0.197 33 E C 1.148 177.794 176.600 0.077 0.000 1.007 33 E CA 1.100 57.563 56.400 0.104 0.000 0.849 33 E CB -0.267 29.507 29.700 0.123 0.000 0.774 33 E HN 0.578 nan 8.360 nan 0.000 0.506 34 Y N -0.008 120.301 120.300 0.016 0.000 2.458 34 Y HA 0.331 4.881 4.550 -0.000 0.000 0.256 34 Y C 1.429 177.295 175.900 -0.057 0.000 1.159 34 Y CA 0.238 58.325 58.100 -0.021 0.000 1.261 34 Y CB 1.114 39.534 38.460 -0.067 0.000 1.119 34 Y HN 0.215 nan 8.280 nan 0.000 0.524 35 G N 1.835 110.680 108.800 0.074 0.000 2.225 35 G HA2 -0.304 3.655 3.960 -0.000 0.000 0.267 35 G HA3 -0.304 3.655 3.960 -0.000 0.000 0.267 35 G C 0.189 175.093 174.900 0.007 0.000 1.024 35 G CA 0.690 45.804 45.100 0.025 0.000 0.784 35 G HN 0.512 nan 8.290 nan 0.000 0.507 36 I N -2.250 118.317 120.570 -0.005 0.000 2.740 36 I HA 0.877 5.047 4.170 -0.000 0.000 0.303 36 I C 0.429 176.523 176.117 -0.038 0.000 1.044 36 I CA -0.638 60.630 61.300 -0.055 0.000 1.064 36 I CB 2.180 40.086 38.000 -0.156 0.000 1.249 36 I HN 0.253 nan 8.210 nan 0.000 0.433 37 S N 3.455 119.135 115.700 -0.033 0.000 2.669 37 S HA 0.611 5.081 4.470 -0.000 0.000 0.270 37 S C 1.189 175.783 174.600 -0.009 0.000 1.225 37 S CA -0.163 58.028 58.200 -0.014 0.000 0.991 37 S CB 1.561 64.754 63.200 -0.011 0.000 0.987 37 S HN 1.000 nan 8.310 nan 0.000 0.552 38 A N 0.870 123.694 122.820 0.007 0.000 1.883 38 A HA -0.108 4.212 4.320 -0.000 0.000 0.217 38 A C 1.975 179.580 177.584 0.035 0.000 1.186 38 A CA 1.987 54.040 52.037 0.026 0.000 0.624 38 A CB -1.378 17.633 19.000 0.018 0.000 0.822 38 A HN 0.888 nan 8.150 nan 0.000 0.444 39 E N 0.322 120.528 120.200 0.010 0.000 2.085 39 E HA -0.224 4.125 4.350 -0.000 0.000 0.194 39 E C 2.153 178.775 176.600 0.037 0.000 0.994 39 E CA 1.816 58.221 56.400 0.008 0.000 0.801 39 E CB -0.419 29.271 29.700 -0.016 0.000 0.743 39 E HN 0.806 nan 8.360 nan 0.000 0.453 40 Q N -0.088 119.716 119.800 0.007 0.000 2.167 40 Q HA -0.050 4.290 4.340 -0.000 0.000 0.202 40 Q C 2.245 178.236 176.000 -0.015 0.000 0.970 40 Q CA 1.239 57.035 55.803 -0.011 0.000 0.855 40 Q CB -0.137 28.572 28.738 -0.048 0.000 0.911 40 Q HN 0.174 nan 8.270 nan 0.000 0.438 41 S N 0.282 115.979 115.700 -0.006 0.000 2.383 41 S HA -0.209 4.261 4.470 -0.000 0.000 0.227 41 S C 1.952 176.618 174.600 0.110 0.000 1.026 41 S CA 0.969 59.187 58.200 0.030 0.000 0.981 41 S CB -0.221 63.032 63.200 0.089 0.000 0.818 41 S HN 0.505 nan 8.310 nan 0.000 0.472 42 H N 0.733 119.814 119.070 0.018 0.000 2.423 42 H HA 0.018 4.574 4.556 -0.000 0.000 0.297 42 H C 1.980 177.317 175.328 0.015 0.000 1.075 42 H CA 1.682 57.741 56.048 0.018 0.000 1.342 42 H CB -0.219 29.546 29.762 0.005 0.000 1.395 42 H HN 0.336 nan 8.280 nan 0.000 0.530 43 V N 1.237 121.233 119.914 0.138 0.000 2.358 43 V HA -0.231 3.889 4.120 -0.000 0.000 0.246 43 V C 2.981 179.082 176.094 0.013 0.000 1.047 43 V CA 1.313 63.657 62.300 0.073 0.000 1.035 43 V CB -0.565 31.293 31.823 0.059 0.000 0.658 43 V HN 0.288 nan 8.190 nan 0.000 0.452 44 L N 0.233 121.467 121.223 0.018 0.000 2.083 44 L HA -0.171 4.169 4.340 -0.000 0.000 0.209 44 L C 2.422 179.303 176.870 0.018 0.000 1.083 44 L CA 1.694 56.553 54.840 0.031 0.000 0.752 44 L CB -0.713 41.388 42.059 0.070 0.000 0.899 44 L HN 0.374 nan 8.230 nan 0.000 0.433 45 N N 0.125 118.817 118.700 -0.014 0.000 2.223 45 N HA -0.169 4.570 4.740 -0.000 0.000 0.185 45 N C 1.846 177.292 175.510 -0.107 0.000 1.016 45 N CA 1.388 54.394 53.050 -0.074 0.000 0.863 45 N CB -0.033 38.376 38.487 -0.129 0.000 0.983 45 N HN 0.235 nan 8.380 nan 0.000 0.429 46 M N -0.694 118.830 119.600 -0.126 0.000 2.200 46 M HA -0.025 4.455 4.480 -0.000 0.000 0.265 46 M C 1.489 177.765 176.300 -0.039 0.000 1.066 46 M CA 0.976 56.222 55.300 -0.090 0.000 1.127 46 M CB -0.082 32.479 32.600 -0.066 0.000 1.379 46 M HN 0.084 nan 8.290 nan 0.000 0.420 47 L N -0.169 121.040 121.223 -0.022 0.000 2.552 47 L HA -0.025 4.315 4.340 -0.000 0.000 0.227 47 L C 2.485 179.351 176.870 -0.005 0.000 1.146 47 L CA 0.488 55.324 54.840 -0.006 0.000 0.858 47 L CB -0.627 41.434 42.059 0.004 0.000 0.969 47 L HN 0.364 nan 8.230 nan 0.000 0.451 48 S N 0.228 115.921 115.700 -0.013 0.000 2.481 48 S HA -0.075 4.395 4.470 -0.000 0.000 0.231 48 S C 1.751 176.342 174.600 -0.015 0.000 0.996 48 S CA 0.667 58.860 58.200 -0.012 0.000 0.942 48 S CB -0.332 62.854 63.200 -0.023 0.000 0.768 48 S HN 0.612 nan 8.310 nan 0.000 0.520 49 I N -0.714 119.846 120.570 -0.018 0.000 2.947 49 I HA 0.352 4.522 4.170 -0.000 0.000 0.263 49 I C 0.383 176.497 176.117 -0.005 0.000 1.130 49 I CA -0.143 61.150 61.300 -0.013 0.000 1.448 49 I CB -0.042 37.948 38.000 -0.017 0.000 1.222 49 I HN 0.368 nan 8.210 nan 0.000 0.453 50 E N 2.080 122.277 120.200 -0.004 0.000 2.343 50 E HA 0.625 4.975 4.350 -0.000 0.000 0.278 50 E C -1.124 175.478 176.600 0.002 0.000 0.910 50 E CA -1.058 55.342 56.400 0.001 0.000 0.757 50 E CB 2.102 31.804 29.700 0.003 0.000 1.218 50 E HN 0.193 nan 8.360 nan 0.000 0.435 51 A N 3.853 126.675 122.820 0.004 0.000 2.488 51 A HA 0.447 4.767 4.320 -0.000 0.000 0.249 51 A C -0.408 177.179 177.584 0.006 0.000 1.083 51 A CA 0.019 52.059 52.037 0.005 0.000 0.768 51 A CB 0.028 19.032 19.000 0.006 0.000 1.017 51 A HN 0.582 nan 8.150 nan 0.000 0.496 52 L N 1.393 122.620 121.223 0.007 0.000 2.327 52 L HA 0.590 4.930 4.340 -0.000 0.000 0.258 52 L C 0.251 177.125 176.870 0.008 0.000 1.024 52 L CA -0.658 54.187 54.840 0.008 0.000 0.825 52 L CB 2.665 44.729 42.059 0.009 0.000 1.386 52 L HN 0.693 nan 8.230 nan 0.000 0.417 53 T N -0.564 113.994 114.554 0.008 0.000 2.950 53 T HA 0.222 4.572 4.350 -0.000 0.000 0.288 53 T C 1.179 175.884 174.700 0.008 0.000 1.035 53 T CA -0.591 61.513 62.100 0.007 0.000 1.028 53 T CB 2.073 70.945 68.868 0.006 0.000 1.109 53 T HN 0.319 nan 8.240 nan 0.000 0.514 54 V N 1.590 121.508 119.914 0.008 0.000 2.439 54 V HA -0.159 3.961 4.120 -0.000 0.000 0.253 54 V C 2.591 178.690 176.094 0.008 0.000 1.074 54 V CA 2.378 64.683 62.300 0.008 0.000 1.076 54 V CB -1.371 30.456 31.823 0.006 0.000 0.664 54 V HN 1.074 nan 8.190 nan 0.000 0.461 55 G N -0.725 108.079 108.800 0.007 0.000 2.433 55 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.216 55 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.216 55 G C 1.470 176.375 174.900 0.008 0.000 1.186 55 G CA 0.966 46.070 45.100 0.006 0.000 0.779 55 G HN 0.513 nan 8.290 nan 0.000 0.543 56 Q N 0.249 120.054 119.800 0.009 0.000 2.030 56 Q HA -0.007 4.333 4.340 -0.000 0.000 0.204 56 Q C 2.587 178.596 176.000 0.016 0.000 0.986 56 Q CA 1.313 57.122 55.803 0.011 0.000 0.843 56 Q CB -0.404 28.340 28.738 0.010 0.000 0.904 56 Q HN 0.577 nan 8.270 nan 0.000 0.420 57 I N 0.119 120.700 120.570 0.018 0.000 2.194 57 I HA -0.357 3.813 4.170 -0.000 0.000 0.246 57 I C 2.025 178.158 176.117 0.026 0.000 1.093 57 I CA 1.505 62.822 61.300 0.027 0.000 1.355 57 I CB -0.594 37.422 38.000 0.027 0.000 1.046 57 I HN 0.268 nan 8.210 nan 0.000 0.413 58 T N 0.184 114.748 114.554 0.017 0.000 2.746 58 T HA -0.185 4.165 4.350 -0.000 0.000 0.267 58 T C 1.717 176.425 174.700 0.013 0.000 1.039 58 T CA 1.513 63.621 62.100 0.013 0.000 1.142 58 T CB -0.283 68.590 68.868 0.008 0.000 0.866 58 T HN 0.458 nan 8.240 nan 0.000 0.444 59 E N 1.117 121.325 120.200 0.013 0.000 2.031 59 E HA -0.144 4.206 4.350 -0.000 0.000 0.193 59 E C 2.349 178.960 176.600 0.018 0.000 0.994 59 E CA 1.121 57.528 56.400 0.012 0.000 0.800 59 E CB -0.120 29.586 29.700 0.010 0.000 0.752 59 E HN 0.462 nan 8.360 nan 0.000 0.447 60 K N 0.503 120.919 120.400 0.026 0.000 2.057 60 K HA -0.124 4.196 4.320 -0.000 0.000 0.206 60 K C 2.306 178.931 176.600 0.041 0.000 1.050 60 K CA 0.933 57.243 56.287 0.038 0.000 0.935 60 K CB 0.012 32.541 32.500 0.049 0.000 0.715 60 K HN 0.052 nan 8.250 nan 0.000 0.439 61 Q N -0.159 119.664 119.800 0.038 0.000 1.809 61 Q HA 0.026 4.366 4.340 -0.000 0.000 0.269 61 Q C 1.275 177.276 176.000 0.002 0.000 0.984 61 Q CA 1.692 57.507 55.803 0.021 0.000 0.885 61 Q CB -0.313 28.436 28.738 0.018 0.000 0.933 61 Q HN 0.406 nan 8.270 nan 0.000 0.422 62 G N -1.327 107.473 108.800 0.001 0.000 2.336 62 G HA2 0.128 4.088 3.960 -0.000 0.000 0.286 62 G HA3 0.128 4.088 3.960 -0.000 0.000 0.286 62 G C -1.033 173.866 174.900 -0.003 0.000 1.269 62 G CA -0.295 44.803 45.100 -0.003 0.000 0.873 62 G HN 0.402 nan 8.290 nan 0.000 0.494 63 V N -0.340 119.572 119.914 -0.004 0.000 2.357 63 V HA 0.408 4.528 4.120 -0.000 0.000 0.239 63 V C -0.357 175.733 176.094 -0.005 0.000 1.168 63 V CA 0.137 62.435 62.300 -0.004 0.000 1.262 63 V CB -0.999 30.821 31.823 -0.004 0.000 1.314 63 V HN 0.535 nan 8.190 nan 0.000 0.486 64 N N 3.671 122.369 118.700 -0.003 0.000 2.732 64 N HA 0.134 4.874 4.740 -0.000 0.000 0.230 64 N C 0.577 176.086 175.510 -0.001 0.000 1.487 64 N CA -0.464 52.584 53.050 -0.004 0.000 0.765 64 N CB 1.501 39.984 38.487 -0.006 0.000 1.384 64 N HN 0.552 nan 8.380 nan 0.000 0.530 65 K N 1.302 121.701 120.400 -0.001 0.000 2.148 65 K HA 0.139 4.459 4.320 -0.000 0.000 0.204 65 K C 1.547 178.148 176.600 0.000 0.000 1.050 65 K CA 1.559 57.846 56.287 0.000 0.000 0.942 65 K CB 0.105 32.605 32.500 0.000 0.000 0.724 65 K HN 0.383 nan 8.250 nan 0.000 0.446 66 A N -0.061 122.758 122.820 -0.001 0.000 1.901 66 A HA 0.325 4.645 4.320 -0.000 0.000 0.210 66 A C 2.270 179.853 177.584 -0.002 0.000 1.208 66 A CA 0.902 52.938 52.037 -0.001 0.000 0.644 66 A CB -0.796 18.202 19.000 -0.002 0.000 0.863 66 A HN 0.293 nan 8.150 nan 0.000 0.454 67 A N -0.278 122.540 122.820 -0.003 0.000 2.032 67 A HA -0.032 4.287 4.320 -0.000 0.000 0.221 67 A C 2.118 179.701 177.584 -0.002 0.000 1.165 67 A CA 1.957 53.992 52.037 -0.004 0.000 0.645 67 A CB -0.685 18.311 19.000 -0.007 0.000 0.807 67 A HN 0.365 nan 8.150 nan 0.000 0.453 68 V N -1.009 118.905 119.914 0.000 0.000 2.446 68 V HA -0.134 3.986 4.120 -0.000 0.000 0.244 68 V C 2.720 178.817 176.094 0.004 0.000 1.039 68 V CA 1.993 64.296 62.300 0.004 0.000 1.045 68 V CB -0.515 31.312 31.823 0.007 0.000 0.681 68 V HN 0.546 nan 8.190 nan 0.000 0.459 69 S N -0.255 115.446 115.700 0.002 0.000 2.370 69 S HA -0.227 4.243 4.470 -0.000 0.000 0.226 69 S C 2.102 176.702 174.600 0.000 0.000 1.033 69 S CA 1.722 59.923 58.200 0.001 0.000 1.011 69 S CB -0.257 62.944 63.200 0.001 0.000 0.852 69 S HN 0.509 nan 8.310 nan 0.000 0.457 70 R N 0.768 121.268 120.500 -0.001 0.000 2.061 70 R HA 0.082 4.422 4.340 -0.000 0.000 0.230 70 R C 2.653 178.952 176.300 -0.003 0.000 1.140 70 R CA 1.181 57.280 56.100 -0.002 0.000 0.940 70 R CB -0.258 30.040 30.300 -0.004 0.000 0.839 70 R HN 0.241 nan 8.270 nan 0.000 0.429 71 R N 0.231 120.730 120.500 -0.002 0.000 2.139 71 R HA -0.137 4.203 4.340 -0.000 0.000 0.243 71 R C 2.197 178.495 176.300 -0.003 0.000 1.145 71 R CA 1.450 57.548 56.100 -0.003 0.000 0.976 71 R CB -0.312 29.988 30.300 -0.001 0.000 0.866 71 R HN 0.126 nan 8.270 nan 0.000 0.449 72 V N 0.806 120.721 119.914 0.001 0.000 2.379 72 V HA -0.203 3.917 4.120 -0.000 0.000 0.245 72 V C 2.091 178.184 176.094 -0.001 0.000 1.044 72 V CA 1.579 63.880 62.300 0.001 0.000 1.036 72 V CB -0.300 31.526 31.823 0.004 0.000 0.664 72 V HN 0.273 nan 8.190 nan 0.000 0.453 73 K N 0.063 120.462 120.400 -0.001 0.000 2.097 73 K HA -0.162 4.158 4.320 -0.000 0.000 0.206 73 K C 2.200 178.798 176.600 -0.003 0.000 1.049 73 K CA 1.283 57.570 56.287 -0.001 0.000 0.933 73 K CB -0.147 32.352 32.500 -0.001 0.000 0.717 73 K HN 0.429 nan 8.250 nan 0.000 0.442 74 K N 0.600 120.997 120.400 -0.005 0.000 2.097 74 K HA -0.090 4.230 4.320 -0.000 0.000 0.205 74 K C 2.010 178.604 176.600 -0.009 0.000 1.050 74 K CA 0.972 57.254 56.287 -0.008 0.000 0.938 74 K CB -0.039 32.455 32.500 -0.010 0.000 0.718 74 K HN 0.096 nan 8.250 nan 0.000 0.442 75 L N 0.736 121.953 121.223 -0.010 0.000 2.156 75 L HA -0.119 4.221 4.340 -0.000 0.000 0.208 75 L C 2.232 179.100 176.870 -0.004 0.000 1.095 75 L CA 0.734 55.566 54.840 -0.012 0.000 0.770 75 L CB -0.217 41.834 42.059 -0.013 0.000 0.914 75 L HN 0.159 nan 8.230 nan 0.000 0.439 76 L N -0.154 121.068 121.223 -0.001 0.000 2.056 76 L HA -0.214 4.126 4.340 -0.000 0.000 0.207 76 L C 2.479 179.349 176.870 0.001 0.000 1.078 76 L CA 1.287 56.128 54.840 0.002 0.000 0.749 76 L CB -0.609 41.451 42.059 0.002 0.000 0.901 76 L HN 0.444 nan 8.230 nan 0.000 0.433 77 N N 0.735 119.434 118.700 -0.001 0.000 2.289 77 N HA -0.164 4.576 4.740 -0.000 0.000 0.184 77 N C 1.499 177.007 175.510 -0.003 0.000 1.016 77 N CA 1.327 54.376 53.050 -0.002 0.000 0.872 77 N CB 0.224 38.709 38.487 -0.004 0.000 0.973 77 N HN 0.301 nan 8.380 nan 0.000 0.433 78 A N 0.430 123.248 122.820 -0.002 0.000 2.251 78 A HA 0.096 4.416 4.320 -0.000 0.000 0.209 78 A C 0.385 177.973 177.584 0.007 0.000 1.187 78 A CA 0.154 52.190 52.037 -0.001 0.000 0.823 78 A CB -0.133 18.866 19.000 -0.003 0.000 0.846 78 A HN 0.482 nan 8.150 nan 0.000 0.486 79 E N -1.493 118.712 120.200 0.008 0.000 2.637 79 E HA -0.219 4.131 4.350 -0.000 0.000 0.265 79 E C 0.338 176.954 176.600 0.027 0.000 1.073 79 E CA 0.703 57.112 56.400 0.014 0.000 0.778 79 E CB -2.176 27.532 29.700 0.012 0.000 1.362 79 E HN 0.677 nan 8.360 nan 0.000 0.413 80 L N -0.507 120.731 121.223 0.025 0.000 2.529 80 L HA 0.175 4.515 4.340 -0.000 0.000 0.223 80 L C 0.771 177.657 176.870 0.028 0.000 1.113 80 L CA 0.307 55.168 54.840 0.035 0.000 0.861 80 L CB 0.551 42.616 42.059 0.010 0.000 1.012 80 L HN -0.030 nan 8.230 nan 0.000 0.461 81 V N -0.502 119.423 119.914 0.018 0.000 3.160 81 V HA 0.491 4.611 4.120 -0.000 0.000 0.310 81 V C -0.891 175.211 176.094 0.014 0.000 1.181 81 V CA -0.764 61.545 62.300 0.016 0.000 1.047 81 V CB 2.717 34.545 31.823 0.009 0.000 1.068 81 V HN 0.207 nan 8.190 nan 0.000 0.441 82 K N 1.159 121.566 120.400 0.013 0.000 2.548 82 K HA 0.767 5.087 4.320 -0.000 0.000 0.282 82 K C -2.121 174.484 176.600 0.009 0.000 1.006 82 K CA -0.920 55.373 56.287 0.011 0.000 0.892 82 K CB 2.177 34.684 32.500 0.012 0.000 1.499 82 K HN 0.441 nan 8.250 nan 0.000 0.433 83 L N 0.582 121.810 121.223 0.007 0.000 2.319 83 L HA 0.538 4.878 4.340 -0.000 0.000 0.267 83 L C -0.195 176.678 176.870 0.006 0.000 1.011 83 L CA -0.982 53.862 54.840 0.006 0.000 0.818 83 L CB 1.870 43.932 42.059 0.005 0.000 1.316 83 L HN 0.668 nan 8.230 nan 0.000 0.432 95 K N 1.207 121.609 120.400 0.004 0.000 2.340 95 K HA 0.653 4.972 4.320 -0.000 0.000 0.244 95 K C -0.794 175.808 176.600 0.005 0.000 0.973 95 K CA -0.723 55.567 56.287 0.004 0.000 0.828 95 K CB 2.384 34.886 32.500 0.004 0.000 1.226 95 K HN 0.415 nan 8.250 nan 0.000 0.437 96 I N 3.756 124.329 120.570 0.005 0.000 2.278 96 I HA 0.089 4.259 4.170 -0.000 0.000 0.300 96 I C -0.335 175.785 176.117 0.006 0.000 1.174 96 I CA -0.160 61.143 61.300 0.005 0.000 1.347 96 I CB -0.002 38.001 38.000 0.005 0.000 1.473 96 I HN 0.253 nan 8.210 nan 0.000 0.595 97 I N 6.694 127.268 120.570 0.007 0.000 2.256 97 I HA 0.233 4.403 4.170 -0.000 0.000 0.294 97 I C 0.354 176.476 176.117 0.008 0.000 1.127 97 I CA 0.083 61.387 61.300 0.007 0.000 1.247 97 I CB 0.213 38.218 38.000 0.008 0.000 1.460 97 I HN 0.560 nan 8.210 nan 0.000 0.511 98 K N 5.604 126.010 120.400 0.009 0.000 2.258 98 K HA 0.652 4.972 4.320 -0.000 0.000 0.236 98 K C -0.723 175.885 176.600 0.014 0.000 1.008 98 K CA -0.781 55.512 56.287 0.011 0.000 0.869 98 K CB 1.918 34.424 32.500 0.010 0.000 1.171 98 K HN 0.320 nan 8.250 nan 0.000 0.447 99 L N 2.026 123.259 121.223 0.017 0.000 2.395 99 L HA 0.182 4.522 4.340 -0.000 0.000 0.269 99 L C 0.522 177.408 176.870 0.026 0.000 1.133 99 L CA -0.296 54.558 54.840 0.024 0.000 0.812 99 L CB 1.484 43.561 42.059 0.030 0.000 1.125 99 L HN 0.813 nan 8.230 nan 0.000 0.452 100 S N 0.853 116.573 115.700 0.033 0.000 2.713 100 S HA 0.233 4.702 4.470 -0.000 0.000 0.277 100 S C 0.827 175.453 174.600 0.043 0.000 1.168 100 S CA -0.810 57.410 58.200 0.033 0.000 0.994 100 S CB 0.839 64.059 63.200 0.034 0.000 1.054 100 S HN 0.580 nan 8.310 nan 0.000 0.555 101 N N 0.900 119.624 118.700 0.041 0.000 2.223 101 N HA -0.107 4.633 4.740 -0.000 0.000 0.185 101 N C 1.478 177.030 175.510 0.071 0.000 1.016 101 N CA 1.274 54.351 53.050 0.046 0.000 0.863 101 N CB -0.467 38.042 38.487 0.037 0.000 0.983 101 N HN 0.756 nan 8.380 nan 0.000 0.429 102 K N 0.406 120.857 120.400 0.085 0.000 2.228 102 K HA 0.009 4.329 4.320 -0.000 0.000 0.202 102 K C 1.862 178.578 176.600 0.193 0.000 1.051 102 K CA 0.991 57.362 56.287 0.139 0.000 0.960 102 K CB -0.151 32.419 32.500 0.118 0.000 0.743 102 K HN 0.117 nan 8.250 nan 0.000 0.458 103 G N 0.761 109.640 108.800 0.133 0.000 2.484 103 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.218 103 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.218 103 G C 1.217 176.200 174.900 0.139 0.000 1.130 103 G CA 0.351 45.534 45.100 0.137 0.000 0.784 103 G HN 0.234 nan 8.290 nan 0.000 0.543 104 K N 0.378 120.834 120.400 0.094 0.000 2.062 104 K HA 0.052 4.372 4.320 -0.000 0.000 0.205 104 K C 2.492 179.119 176.600 0.044 0.000 1.051 104 K CA 0.870 57.188 56.287 0.052 0.000 0.941 104 K CB -0.048 32.474 32.500 0.038 0.000 0.719 104 K HN 0.151 nan 8.250 nan 0.000 0.440 105 K N -0.121 120.334 120.400 0.090 0.000 2.063 105 K HA -0.221 4.099 4.320 -0.000 0.000 0.208 105 K C 2.113 178.742 176.600 0.048 0.000 1.048 105 K CA 1.654 57.999 56.287 0.098 0.000 0.928 105 K CB -0.319 32.289 32.500 0.180 0.000 0.713 105 K HN 0.156 nan 8.250 nan 0.000 0.442 106 Y N 1.964 122.224 120.300 -0.067 0.000 2.097 106 Y HA -0.242 4.308 4.550 -0.000 0.000 0.282 106 Y C 1.955 177.717 175.900 -0.230 0.000 1.152 106 Y CA 1.335 59.207 58.100 -0.379 0.000 1.136 106 Y CB -0.179 37.957 38.460 -0.539 0.000 0.975 106 Y HN -0.087 nan 8.280 nan 0.000 0.498 107 I N 0.657 121.049 120.570 -0.298 0.000 2.264 107 I HA -0.285 3.885 4.170 -0.000 0.000 0.248 107 I C 2.092 178.053 176.117 -0.260 0.000 1.111 107 I CA 1.464 62.589 61.300 -0.292 0.000 1.382 107 I CB -1.171 36.779 38.000 -0.084 0.000 1.060 107 I HN 0.264 nan 8.210 nan 0.000 0.418 108 K N 0.895 121.194 120.400 -0.168 0.000 2.097 108 K HA -0.158 4.162 4.320 -0.000 0.000 0.206 108 K C 1.906 178.414 176.600 -0.153 0.000 1.049 108 K CA 1.184 57.399 56.287 -0.119 0.000 0.933 108 K CB -0.431 32.033 32.500 -0.059 0.000 0.717 108 K HN 0.444 nan 8.250 nan 0.000 0.442 109 E N 0.333 120.408 120.200 -0.209 0.000 2.274 109 E HA -0.081 4.269 4.350 -0.000 0.000 0.194 109 E C 2.135 178.575 176.600 -0.267 0.000 0.996 109 E CA 0.325 56.608 56.400 -0.194 0.000 0.840 109 E CB 0.114 29.725 29.700 -0.148 0.000 0.772 109 E HN 0.199 nan 8.360 nan 0.000 0.491 110 R N 1.311 121.557 120.500 -0.422 0.000 2.062 110 R HA -0.087 4.252 4.340 -0.000 0.000 0.226 110 R C 1.845 178.027 176.300 -0.197 0.000 1.125 110 R CA 1.251 57.129 56.100 -0.370 0.000 0.966 110 R CB 0.124 30.117 30.300 -0.511 0.000 0.861 110 R HN -0.055 nan 8.270 nan 0.000 0.433 111 K N 0.271 120.568 120.400 -0.173 0.000 2.009 111 K HA -0.127 4.193 4.320 -0.000 0.000 0.210 111 K C 2.125 178.682 176.600 -0.072 0.000 1.049 111 K CA 1.680 57.905 56.287 -0.103 0.000 0.929 111 K CB -0.262 32.186 32.500 -0.087 0.000 0.714 111 K HN 0.239 nan 8.250 nan 0.000 0.440 112 A N 1.215 123.989 122.820 -0.076 0.000 1.978 112 A HA -0.166 4.154 4.320 -0.000 0.000 0.220 112 A C 2.091 179.663 177.584 -0.020 0.000 1.170 112 A CA 1.387 53.397 52.037 -0.045 0.000 0.636 112 A CB -0.603 18.362 19.000 -0.058 0.000 0.810 112 A HN 0.222 nan 8.150 nan 0.000 0.448 113 I N -0.766 119.779 120.570 -0.041 0.000 2.353 113 I HA -0.221 3.949 4.170 -0.000 0.000 0.248 113 I C 2.606 178.739 176.117 0.026 0.000 1.119 113 I CA 0.885 62.181 61.300 -0.007 0.000 1.417 113 I CB -0.234 37.745 38.000 -0.035 0.000 1.078 113 I HN 0.320 nan 8.210 nan 0.000 0.421 114 M N -0.264 119.329 119.600 -0.012 0.000 2.081 114 M HA -0.156 4.324 4.480 -0.000 0.000 0.261 114 M C 2.628 178.923 176.300 -0.008 0.000 1.075 114 M CA 1.526 56.816 55.300 -0.018 0.000 1.133 114 M CB -1.357 31.219 32.600 -0.040 0.000 1.330 114 M HN 0.193 nan 8.290 nan 0.000 0.414 115 S N -0.275 115.422 115.700 -0.006 0.000 2.400 115 S HA -0.279 4.191 4.470 -0.000 0.000 0.234 115 S C 1.921 176.529 174.600 0.013 0.000 1.049 115 S CA 2.287 60.484 58.200 -0.005 0.000 1.039 115 S CB -0.490 62.709 63.200 -0.001 0.000 0.856 115 S HN 0.588 nan 8.310 nan 0.000 0.465 116 H N 1.283 120.327 119.070 -0.045 0.000 2.326 116 H HA 0.009 4.565 4.556 -0.000 0.000 0.301 116 H C 1.928 177.234 175.328 -0.038 0.000 1.081 116 H CA 2.074 58.099 56.048 -0.038 0.000 1.334 116 H CB -0.506 29.236 29.762 -0.033 0.000 1.385 116 H HN 0.626 nan 8.280 nan 0.000 0.504 117 I N -1.185 119.293 120.570 -0.153 0.000 2.761 117 I HA 0.181 4.351 4.170 -0.000 0.000 0.261 117 I C 2.298 178.324 176.117 -0.152 0.000 1.198 117 I CA 1.302 62.487 61.300 -0.192 0.000 1.482 117 I CB -0.535 37.422 38.000 -0.071 0.000 1.100 117 I HN 0.257 nan 8.210 nan 0.000 0.445 118 A N 0.471 123.220 122.820 -0.117 0.000 1.873 118 A HA -0.143 4.177 4.320 -0.000 0.000 0.215 118 A C 2.477 179.963 177.584 -0.163 0.000 1.186 118 A CA 1.824 53.791 52.037 -0.117 0.000 0.616 118 A CB -1.198 17.750 19.000 -0.087 0.000 0.823 118 A HN 0.507 nan 8.150 nan 0.000 0.442 119 S N -0.083 115.525 115.700 -0.154 0.000 2.351 119 S HA -0.212 4.258 4.470 -0.000 0.000 0.220 119 S C 1.698 176.196 174.600 -0.171 0.000 1.035 119 S CA 1.804 59.913 58.200 -0.152 0.000 1.031 119 S CB -0.581 62.551 63.200 -0.114 0.000 0.928 119 S HN 0.570 nan 8.310 nan 0.000 0.433 120 D N 0.529 120.806 120.400 -0.206 0.000 2.221 120 D HA -0.095 4.545 4.640 -0.000 0.000 0.204 120 D C 1.734 177.961 176.300 -0.122 0.000 0.982 120 D CA 0.888 54.787 54.000 -0.169 0.000 0.857 120 D CB -0.245 40.422 40.800 -0.221 0.000 0.934 120 D HN 0.448 nan 8.370 nan 0.000 0.475 121 M N -0.068 119.447 119.600 -0.142 0.000 2.506 121 M HA -0.062 4.417 4.480 -0.000 0.000 0.260 121 M C 0.990 177.161 176.300 -0.215 0.000 1.104 121 M CA 0.945 56.179 55.300 -0.111 0.000 1.112 121 M CB 0.406 32.952 32.600 -0.090 0.000 1.401 121 M HN -0.029 nan 8.290 nan 0.000 0.473 122 T N -3.996 110.334 114.554 -0.375 0.000 3.170 122 T HA 0.155 4.505 4.350 -0.000 0.000 0.288 122 T C 1.350 175.843 174.700 -0.345 0.000 0.992 122 T CA 0.276 61.887 62.100 -0.815 0.000 0.909 122 T CB -0.275 67.947 68.868 -1.078 0.000 1.133 122 T HN 0.334 nan 8.240 nan 0.000 0.530 123 S N 2.905 118.520 115.700 -0.141 0.000 2.420 123 S HA -0.223 4.247 4.470 -0.000 0.000 0.237 123 S C 1.663 176.286 174.600 0.039 0.000 1.023 123 S CA 1.523 59.696 58.200 -0.046 0.000 0.991 123 S CB -0.622 62.560 63.200 -0.030 0.000 0.792 123 S HN 0.764 nan 8.310 nan 0.000 0.488 124 D N -0.281 120.196 120.400 0.129 0.000 2.350 124 D HA 0.052 4.692 4.640 -0.000 0.000 0.213 124 D C -0.040 176.435 176.300 0.292 0.000 1.031 124 D CA -0.364 53.746 54.000 0.182 0.000 0.861 124 D CB -0.521 40.376 40.800 0.161 0.000 0.926 124 D HN 0.312 nan 8.370 nan 0.000 0.520 125 F N 2.223 122.173 119.950 -0.000 0.000 2.506 125 F HA 0.128 4.655 4.527 -0.000 0.000 0.351 125 F C 1.222 177.021 175.800 -0.002 0.000 1.136 125 F CA -1.314 56.686 58.000 -0.000 0.000 1.298 125 F CB 0.185 39.187 39.000 0.003 0.000 1.145 125 F HN -0.135 nan 8.300 nan 0.000 0.593 126 D N 1.233 121.726 120.400 0.154 0.000 2.316 126 D HA 0.023 4.663 4.640 -0.000 0.000 0.245 126 D C 1.063 177.418 176.300 0.092 0.000 1.171 126 D CA 0.108 54.160 54.000 0.087 0.000 0.856 126 D CB 1.185 42.005 40.800 0.033 0.000 1.090 126 D HN 0.618 nan 8.370 nan 0.000 0.476 127 S N 3.968 119.714 115.700 0.076 0.000 2.440 127 S HA -0.209 4.261 4.470 -0.000 0.000 0.238 127 S C 1.560 176.187 174.600 0.044 0.000 1.010 127 S CA 0.914 59.151 58.200 0.062 0.000 0.972 127 S CB 0.017 63.241 63.200 0.040 0.000 0.774 127 S HN 0.477 nan 8.310 nan 0.000 0.501 128 K N 1.003 121.422 120.400 0.032 0.000 2.103 128 K HA 0.050 4.369 4.320 -0.000 0.000 0.204 128 K C 2.358 178.968 176.600 0.016 0.000 1.052 128 K CA 1.460 57.758 56.287 0.019 0.000 0.945 128 K CB -0.066 32.440 32.500 0.010 0.000 0.722 128 K HN 0.590 nan 8.250 nan 0.000 0.443 129 E N 0.303 120.515 120.200 0.019 0.000 2.072 129 E HA -0.134 4.216 4.350 -0.000 0.000 0.190 129 E C 1.781 178.395 176.600 0.024 0.000 0.982 129 E CA 0.710 57.113 56.400 0.006 0.000 0.803 129 E CB 0.017 29.708 29.700 -0.016 0.000 0.755 129 E HN 0.119 nan 8.360 nan 0.000 0.453 130 I N 1.922 122.530 120.570 0.064 0.000 2.208 130 I HA -0.264 3.906 4.170 -0.000 0.000 0.245 130 I C 2.528 178.677 176.117 0.055 0.000 1.097 130 I CA 1.450 62.806 61.300 0.093 0.000 1.363 130 I CB -1.123 36.962 38.000 0.143 0.000 1.051 130 I HN 0.218 nan 8.210 nan 0.000 0.413 131 E N 0.692 120.916 120.200 0.040 0.000 2.110 131 E HA -0.250 4.100 4.350 -0.000 0.000 0.193 131 E C 2.054 178.663 176.600 0.015 0.000 0.988 131 E CA 1.190 57.605 56.400 0.025 0.000 0.804 131 E CB 0.122 29.834 29.700 0.020 0.000 0.745 131 E HN 0.182 nan 8.360 nan 0.000 0.458 132 K N 0.466 120.871 120.400 0.009 0.000 2.057 132 K HA -0.051 4.269 4.320 -0.000 0.000 0.206 132 K C 2.189 178.787 176.600 -0.002 0.000 1.050 132 K CA 0.762 57.049 56.287 -0.001 0.000 0.935 132 K CB -0.506 31.989 32.500 -0.009 0.000 0.715 132 K HN 0.109 nan 8.250 nan 0.000 0.439 133 V N 1.342 121.257 119.914 0.002 0.000 2.343 133 V HA -0.244 3.876 4.120 -0.000 0.000 0.247 133 V C 2.558 178.658 176.094 0.011 0.000 1.051 133 V CA 1.884 64.183 62.300 -0.001 0.000 1.036 133 V CB -0.390 31.435 31.823 0.003 0.000 0.654 133 V HN 0.252 nan 8.190 nan 0.000 0.451 134 R N 0.488 121.003 120.500 0.025 0.000 2.105 134 R HA -0.186 4.153 4.340 -0.000 0.000 0.239 134 R C 2.134 178.447 176.300 0.021 0.000 1.135 134 R CA 1.808 57.926 56.100 0.030 0.000 0.967 134 R CB -0.527 29.793 30.300 0.034 0.000 0.861 134 R HN 0.629 nan 8.270 nan 0.000 0.442 135 Q N -0.715 119.092 119.800 0.012 0.000 2.123 135 Q HA -0.054 4.286 4.340 -0.000 0.000 0.199 135 Q C 2.080 178.083 176.000 0.006 0.000 0.966 135 Q CA 1.548 57.354 55.803 0.006 0.000 0.845 135 Q CB 0.047 28.783 28.738 -0.003 0.000 0.907 135 Q HN 0.178 nan 8.270 nan 0.000 0.439 136 V N 1.204 121.119 119.914 0.001 0.000 2.295 136 V HA -0.247 3.873 4.120 -0.000 0.000 0.246 136 V C 2.132 178.232 176.094 0.010 0.000 1.049 136 V CA 1.545 63.844 62.300 -0.002 0.000 1.024 136 V CB -0.435 31.377 31.823 -0.018 0.000 0.648 136 V HN 0.352 nan 8.190 nan 0.000 0.447 137 L N -0.513 120.720 121.223 0.016 0.000 2.141 137 L HA -0.152 4.188 4.340 -0.000 0.000 0.209 137 L C 2.526 179.425 176.870 0.048 0.000 1.094 137 L CA 1.356 56.215 54.840 0.031 0.000 0.763 137 L CB -0.567 41.515 42.059 0.038 0.000 0.908 137 L HN 0.406 nan 8.230 nan 0.000 0.437 138 E N 0.453 120.680 120.200 0.045 0.000 2.051 138 E HA -0.213 4.137 4.350 -0.000 0.000 0.192 138 E C 2.292 178.945 176.600 0.087 0.000 0.991 138 E CA 1.197 57.632 56.400 0.060 0.000 0.799 138 E CB -0.080 29.643 29.700 0.039 0.000 0.748 138 E HN 0.475 nan 8.360 nan 0.000 0.449 139 I N 1.011 121.618 120.570 0.062 0.000 2.286 139 I HA -0.273 3.897 4.170 -0.000 0.000 0.248 139 I C 2.286 178.486 176.117 0.139 0.000 1.115 139 I CA 1.021 62.375 61.300 0.089 0.000 1.392 139 I CB -0.165 37.858 38.000 0.038 0.000 1.065 139 I HN 0.126 nan 8.210 nan 0.000 0.418 140 I N 0.375 120.997 120.570 0.087 0.000 2.353 140 I HA -0.266 3.904 4.170 -0.000 0.000 0.248 140 I C 2.205 178.371 176.117 0.081 0.000 1.119 140 I CA 1.298 62.641 61.300 0.070 0.000 1.417 140 I CB -0.410 37.611 38.000 0.035 0.000 1.078 140 I HN 0.247 nan 8.210 nan 0.000 0.421 141 D N 0.552 121.008 120.400 0.092 0.000 2.117 141 D HA -0.279 4.361 4.640 -0.000 0.000 0.197 141 D C 2.124 178.484 176.300 0.099 0.000 0.987 141 D CA 1.406 55.456 54.000 0.084 0.000 0.829 141 D CB -0.190 40.661 40.800 0.085 0.000 0.961 141 D HN 0.361 nan 8.370 nan 0.000 0.460 142 Y N 1.015 121.332 120.300 0.028 0.000 2.224 142 Y HA -0.111 4.439 4.550 -0.000 0.000 0.289 142 Y C 2.187 178.113 175.900 0.042 0.000 1.146 142 Y CA 1.760 59.879 58.100 0.031 0.000 1.182 142 Y CB -0.061 38.414 38.460 0.025 0.000 0.983 142 Y HN -0.114 nan 8.280 nan 0.000 0.524 143 R N -0.284 120.273 120.500 0.095 0.000 2.148 143 R HA -0.033 4.307 4.340 -0.000 0.000 0.223 143 R C 2.208 178.510 176.300 0.005 0.000 1.088 143 R CA 1.501 57.617 56.100 0.027 0.000 0.985 143 R CB -0.248 30.112 30.300 0.101 0.000 0.880 143 R HN 0.398 nan 8.270 nan 0.000 0.451 144 I N 0.771 121.346 120.570 0.008 0.000 2.202 144 I HA -0.284 3.886 4.170 -0.000 0.000 0.242 144 I C 2.301 178.433 176.117 0.025 0.000 1.091 144 I CA 1.444 62.757 61.300 0.021 0.000 1.368 144 I CB -0.185 37.825 38.000 0.017 0.000 1.058 144 I HN 0.199 nan 8.210 nan 0.000 0.410 145 Q N -0.243 119.534 119.800 -0.039 0.000 2.119 145 Q HA -0.201 4.139 4.340 -0.000 0.000 0.201 145 Q C 2.406 178.340 176.000 -0.111 0.000 0.972 145 Q CA 1.858 57.621 55.803 -0.066 0.000 0.847 145 Q CB -0.189 28.497 28.738 -0.087 0.000 0.903 145 Q HN 0.433 nan 8.270 nan 0.000 0.433 146 S N -0.258 115.311 115.700 -0.218 0.000 2.368 146 S HA -0.199 4.271 4.470 -0.000 0.000 0.224 146 S C 1.821 176.380 174.600 -0.069 0.000 1.029 146 S CA 0.939 59.007 58.200 -0.220 0.000 0.988 146 S CB -0.287 62.700 63.200 -0.355 0.000 0.838 146 S HN 0.525 nan 8.310 nan 0.000 0.462 147 Y N 1.866 122.103 120.300 -0.105 0.000 2.263 147 Y HA -0.037 4.513 4.550 -0.000 0.000 0.292 147 Y C 2.511 178.383 175.900 -0.045 0.000 1.130 147 Y CA 2.009 60.075 58.100 -0.057 0.000 1.179 147 Y CB -0.708 37.730 38.460 -0.037 0.000 0.998 147 Y HN 0.277 nan 8.280 nan 0.000 0.532 148 T N -0.601 114.036 114.554 0.139 0.000 2.759 148 T HA -0.197 4.153 4.350 -0.000 0.000 0.269 148 T C 2.054 176.735 174.700 -0.032 0.000 1.042 148 T CA 1.621 63.765 62.100 0.073 0.000 1.140 148 T CB -0.366 68.536 68.868 0.057 0.000 0.864 148 T HN 0.321 nan 8.240 nan 0.000 0.455 149 S N 0.914 116.577 115.700 -0.061 0.000 2.348 149 S HA -0.087 4.383 4.470 -0.000 0.000 0.221 149 S C 2.118 176.651 174.600 -0.112 0.000 1.033 149 S CA 1.136 59.290 58.200 -0.077 0.000 1.010 149 S CB -0.204 62.950 63.200 -0.078 0.000 0.891 149 S HN 0.334 nan 8.310 nan 0.000 0.442 150 K N 0.614 120.909 120.400 -0.174 0.000 1.988 150 K HA 0.051 4.371 4.320 -0.000 0.000 0.221 150 K C 0.692 177.173 176.600 -0.197 0.000 1.053 150 K CA 1.250 57.413 56.287 -0.206 0.000 0.959 150 K CB -0.221 32.091 32.500 -0.313 0.000 0.728 150 K HN 0.248 nan 8.250 nan 0.000 0.447 151 L N 0.000 121.055 121.223 -0.279 0.000 2.949 151 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 151 L CA 0.000 54.733 54.840 -0.179 0.000 0.813 151 L CB 0.000 41.965 42.059 -0.157 0.000 0.961 151 L HN 0.000 nan 8.230 nan 0.000 0.502